data_3322

#######################
#  Entry information  #
#######################

save_entry_information
   _Saveframe_category      entry_information

   _Entry_title            
;
Characterisation of a cellulosome dockerin domain from the anaerobic fungus 
Piromyces equi
;

   loop_
      _Author_ordinal
      _Author_family_name
      _Author_given_name
      _Author_middle_initials
      _Author_family_title

      1 Raghothama  Srinivasrao . . 
      2 Eberhardt   Ruth        Y . 
      3 Simpson     Peter       J . 
      4 Wigelsworth Darran      . . 
      5 White       Peter       . . 
      6 Hazlewood   Geoffrey    P . 
      7 Nagy        Tibor       . . 
      8 Gilbert     Harry       J . 
      9 Williamson  Michael     P . 

   stop_

   _BMRB_accession_number   3322
   _BMRB_flat_file_name     bmr3322.str
   _Entry_type              new
   _Submission_date         2001-09-10
   _Accession_date          2001-09-10
   _Entry_origination       author
   _NMR_STAR_version        2.1.1
   _Experimental_method     NMR

   loop_
      _Saveframe_category_type
      _Saveframe_category_type_count

      assigned_chemical_shifts 1 

   stop_

   loop_
      _Data_type
      _Data_type_count

      '1H chemical shifts'  281 
      '15N chemical shifts'  62 

   stop_

   loop_
      _Revision_date
      _Revision_keyword
      _Revision_author
      _Revision_detail

      1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format'                
      1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 
      1995-07-31 original BMRB 'Last release in original BMRB flat-file format'         

   stop_

save_


#############################
#  Citation for this entry  #
#############################

save_entry_citation
   _Saveframe_category     entry_citation

   _Citation_title        
;
Characterisation of a cellulosome dockerin domain from the anaerobic fungus 
Piromyces equi
;
   _Citation_status        published
   _Citation_type          journal
   _PubMed_ID              11524680

   loop_
      _Author_ordinal
      _Author_family_name
      _Author_given_name
      _Author_middle_initials
      _Author_family_title

      1 Raghothama  Srinivasrao . . 
      2 Eberhardt   Ruth        Y . 
      3 Simpson     Peter       J . 
      4 Wigelsworth Darran      . . 
      5 White       Peter       . . 
      6 Hazlewood   Geoffrey    P . 
      7 Nagy        Tibor       . . 
      8 Gilbert     Harry       J . 
      9 Williamson  Michael     P . 

   stop_

   _Journal_abbreviation  "Nat. Struct. Biol."
   _Journal_volume         8
   _Journal_issue          9
   _Page_first             775
   _Page_last              778
   _Year                   2001

   loop_
      _Keyword

      "dockerin"    
      "cellulosome" 
      "cellulase"   

   stop_

save_


##################################
#  Molecular system description  #
##################################

save_system_dockerin
   _Saveframe_category         molecular_system

   _Mol_system_name           "endoglucanase Cel45A"
   _Abbreviation_common        dockerin
   _Enzyme_commission_number   .

   loop_
      _Mol_system_component_name
      _Mol_label

      dockerin $dockerin 

   stop_

   _System_physical_state      native
   _System_oligomer_state      monomer
   _System_paramagnetic        no
   _System_thiol_state        'all disulfide bound'

   loop_
      _Biological_function

      "protein docking domain" 

   stop_

   _Details                   
;
For structure calculations, only first 46 residues are considered.  
Also the N-terminal residue Gly is replaced by Ala.
;

save_


    ########################
    #  Monomeric polymers  #
    ########################

save_dockerin
   _Saveframe_category                          monomeric_polymer

   _Mol_type                                    polymer
   _Mol_polymer_class                           protein
   _Name_common                                 dockerin
   _Name_variant                                .
   _Abbreviation_common                         dockerin
   _Mol_thiol_state                            'all disulfide bound'
   _Details                                    
;
For structure calculations, only first 46 residues are considered.  
Also the N-terminal residue Gly is replaced by Ala.
;
   
   	##############################
   	#  Polymer residue sequence  #
   	##############################
   
   _Residue_count                               52
   _Mol_residue_sequence                       
;
GSCWAQSQGYNCCNNPSSTK
VEYTDASGQWGVQNGQWCGI
DYSYGQNQGNES
;

   loop_
      _Residue_seq_code
      _Residue_label

       1 GLY   2 SER   3 CYS   4 TRP   5 ALA 
       6 GLN   7 SER   8 GLN   9 GLY  10 TYR 
      11 ASN  12 CYS  13 CYS  14 ASN  15 ASN 
      16 PRO  17 SER  18 SER  19 THR  20 LYS 
      21 VAL  22 GLU  23 TYR  24 THR  25 ASP 
      26 ALA  27 SER  28 GLY  29 GLN  30 TRP 
      31 GLY  32 VAL  33 GLN  34 ASN  35 GLY 
      36 GLN  37 TRP  38 CYS  39 GLY  40 ILE 
      41 ASP  42 TYR  43 SER  44 TYR  45 GLY 
      46 GLN  47 ASN  48 GLN  49 GLY  50 ASN 
      51 GLU  52 SER 

   stop_

   _Sequence_homology_query_date                2010-08-29
   _Sequence_homology_query_revised_last_date   2010-07-24

   loop_
      _Database_name
      _Database_accession_code
      _Database_entry_mol_name
      _Sequence_query_to_submitted_percentage
      _Sequence_subject_length
      _Sequence_identity
      _Sequence_positive
      _Sequence_homology_expectation_value

      BMRB 7285 "double dockerin"                            98.08  96 98.04 100.00 9.85e-20 
      PDB  2J4M  "Double Dockerin From Piromyces Equi Cel45a" 98.08 100 98.04 100.00 9.29e-20 
      PDB  2J4N  "Double Dockerin From Piromyces Equi Cel45a" 98.08 100 98.04 100.00 9.29e-20 

   stop_

save_


    ########################################
    #  Molecular bond linkage definitions  #
    ########################################

save_crosslink_bonds
   _Saveframe_category   crosslink_bonds


   loop_
      _Bond_order
      _Bond_type
      _Atom_one_mol_system_component_name
      _Atom_one_residue_seq_code
      _Atom_one_residue_label
      _Atom_one_atom_name
      _Atom_two_mol_system_component_name
      _Atom_two_residue_seq_code
      _Atom_two_residue_label
      _Atom_two_atom_name

      single disulfide dockerin  3 CYS SG dockerin 12 CYS SG 
      single disulfide dockerin 13 CYS SG dockerin 38 CYS SG 

   stop_

save_


    ####################
    #  Natural source  #
    ####################

save_natural_source
   _Saveframe_category   natural_source


   loop_
      _Mol_label
      _Organism_name_common
      _NCBI_taxonomy_ID
      _Superkingdom
      _Kingdom
      _Genus
      _Species

      $dockerin 'Piromyces equi' 99929 Eukaryota Fungi Piromyces equi 

   stop_

save_


    #########################
    #  Experimental source  #
    #########################

save_experimental_source
   _Saveframe_category   experimental_source


   loop_
      _Mol_label
      _Production_method
      _Host_organism_name_common
      _Genus
      _Species
      _Strain
      _Vector_type
      _Vector_name
      _Details

      $dockerin 'recombinant technology' "E. coli" Escherichia coli BL21(DE3) plasmid pGEX-4T-2 
;
plasmid produces a GST fusion, which was cleaved. 
; 

   stop_

save_


#####################################
#  Sample contents and methodology  #
#####################################
	 
    ########################
    #  Sample description  #
    ########################

save_Sample_1
   _Saveframe_category   sample

   _Sample_type          solution

   loop_
      _Mol_label
      _Concentration_value
      _Concentration_value_units
      _Isotopic_labeling

      $dockerin 1 mM "[U-15N]" 

   stop_

save_


############################
#  Computer software used  #
############################

save_FELIX
   _Saveframe_category   software

   _Name                 FELIX

save_


#########################
#  Experimental detail  #
#########################

    ##################################
    #  NMR Spectrometer definitions  #
    ##################################

save_NMR_spectrometer_1
   _Saveframe_category   NMR_spectrometer

   _Manufacturer         Bruker
   _Model                DRX
   _Field_strength       500

save_


save_NMR_spectrometer_2
   _Saveframe_category   NMR_spectrometer

   _Manufacturer         Bruker
   _Model                DRX
   _Field_strength       600

save_


    #############################
    #  NMR applied experiments  #
    #############################

save_NMR_applied_experiment
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     
;
3D-HSQC/NOESY
HNHA
HNHB
2D-HSQC
15N decoupled NOESY
TOCSY
DQF-COSY
E.COSY 
;

save_


#######################
#  Sample conditions  #
#######################

save_condition_1
   _Saveframe_category   sample_conditions


   loop_
      _Variable_type
      _Variable_value
      _Variable_value_error
      _Variable_value_units

      pH            6.5 0.1 n/a 
      temperature 298   1   K   

   stop_

save_


####################
#  NMR parameters  #
####################

    ##############################
    #  Assigned chemical shifts  #
    ##############################

	################################
	#  Chemical shift referencing  #
	################################

save_chemical_shift_reference
   _Saveframe_category   chemical_shift_reference


   loop_
      _Mol_common_name
      _Atom_type
      _Atom_isotope_number
      _Atom_group
      _Chem_shift_units
      _Chem_shift_value
      _Reference_method
      _Reference_type
      _External_reference_sample_geometry
      _External_reference_location
      _External_reference_axis
      _Indirect_shift_ratio

      TSP H  1 'methyl protons' ppm 0.0 internal direct   . . . 1.0         
      TSP N 15 'methyl protons' ppm 0.0 .        indirect . . . 0.101329118 

   stop_

save_


	###################################
	#  Assigned chemical shift lists  #
	###################################

###################################################################
#       Chemical Shift Ambiguity Index Value Definitions          #
#                                                                 #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains.                              #
#                                                                 #
#   Index Value            Definition                             #
#                                                                 #
#      1             Unique (including isolated methyl protons,   #
#                         geminal atoms, and geminal methyl       #
#                         groups with identical chemical shifts)  #
#                         (e.g. ILE HD11, HD12, HD13 protons)     #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups (e.g. ASP HB2 and HB3     #
#                         protons, LEU CD1 and CD2 carbons, or    #
#                         LEU HD11, HD12, HD13 and HD21, HD22,    #
#                         HD23 methyl protons)                    #
#      3             Aromatic atoms on opposite sides of          #
#                         symmetrical rings (e.g. TYR HE1 and HE2 #
#                         protons)                                #
#      4             Intraresidue ambiguities (e.g. LYS HG and    #
#                         HD protons or TRP HZ2 and HZ3 protons)  #
#      5             Interresidue ambiguities (LYS 12 vs. LYS 27) #
#      6             Intermolecular ambiguities (e.g. ASP 31 CA   #
#                         in monomer 1 and ASP 31 CA in monomer 2 #
#                         of an asymmetrical homodimer, duplex    #
#                         DNA assignments, or other assignments   #
#                         that may apply to atoms in one or more  #
#                         molecule in the molecular assembly)     #
#      9             Ambiguous, specific ambiguity not defined    #
#                                                                 #
###################################################################

save_cs_1
   _Saveframe_category               assigned_chemical_shifts


   loop_
      _Sample_label

      $Sample_1 

   stop_

   _Sample_conditions_label         $condition_1
   _Chem_shift_reference_set_label  $chemical_shift_reference
   _Mol_system_component_name        dockerin

   loop_
      _Atom_shift_assign_ID
      _Residue_seq_code
      _Residue_label
      _Atom_name
      _Atom_type
      _Chem_shift_value
      _Chem_shift_value_error
      _Chem_shift_ambiguity_code

        1  1 GLY HA2  H   4.08 0.02 1 
        2  1 GLY HA3  H   4.08 0.02 1 
        3  2 SER H    H   8.31 0.02 1 
        4  2 SER HA   H   4.63 0.02 1 
        5  2 SER HB2  H   3.92 0.02 1 
        6  2 SER HB3  H   3.92 0.02 1 
        7  2 SER N    N 123.3  0.1  1 
        8  3 CYS H    H   8.20 0.02 1 
        9  3 CYS HA   H   5.22 0.02 1 
       10  3 CYS HB2  H   2.67 0.02 1 
       11  3 CYS HB3  H   3.11 0.02 1 
       12  3 CYS N    N 116.3  0.1  1 
       13  4 TRP H    H   9.44 0.02 1 
       14  4 TRP HA   H   4.53 0.02 1 
       15  4 TRP HB3  H   3.31 0.02 1 
       16  4 TRP HB2  H   3.57 0.02 1 
       17  4 TRP HD1  H   7.39 0.02 1 
       18  4 TRP HE1  H   9.58 0.02 1 
       19  4 TRP HE3  H   7.06 0.02 1 
       20  4 TRP HZ2  H   7.33 0.02 1 
       21  4 TRP HZ3  H   6.53 0.02 1 
       22  4 TRP HH2  H   4.95 0.02 1 
       23  4 TRP N    N 130.0  0.1  1 
       24  4 TRP NE1  N 128.1  0.1  1 
       25  5 ALA H    H   5.80 0.02 1 
       26  5 ALA HA   H   3.84 0.02 1 
       27  5 ALA HB   H   0.21 0.02 1 
       28  5 ALA N    N 122.6  0.1  1 
       29  6 GLN H    H   7.29 0.02 1 
       30  6 GLN HA   H   4.55 0.02 1 
       31  6 GLN HB3  H   2.11 0.02 1 
       32  6 GLN HB2  H   2.22 0.02 1 
       33  6 GLN HG2  H   2.51 0.02 1 
       34  6 GLN HG3  H   2.51 0.02 1 
       35  6 GLN HE21 H   6.93 0.02 2 
       36  6 GLN HE22 H   7.51 0.02 2 
       37  6 GLN N    N 121.15 0.1  1 
       38  6 GLN NE2  N 111.9  0.1  1 
       39  7 SER H    H   8.23 0.02 1 
       40  7 SER HA   H   4.42 0.02 1 
       41  7 SER HB2  H   4.19 0.02 1 
       42  7 SER HB3  H   4.19 0.02 1 
       43  7 SER N    N 110.3  0.1  1 
       44  8 GLN H    H   7.78 0.02 1 
       45  8 GLN HA   H   4.76 0.02 1 
       46  8 GLN HB2  H   2.43 0.02 1 
       47  8 GLN HB3  H   2.91 0.02 1 
       48  8 GLN HG2  H   2.71 0.02 1 
       49  8 GLN HG3  H   2.71 0.02 1 
       50  8 GLN HE21 H   7.20 0.02 2 
       51  8 GLN HE22 H   7.84 0.02 2 
       52  8 GLN N    N 118.2  0.1  1 
       53  8 GLN NE2  N 111.0  0.1  1 
       54  9 GLY H    H   7.84 0.02 1 
       55  9 GLY HA2  H   3.74 0.02 2 
       56  9 GLY HA3  H   4.10 0.02 2 
       57  9 GLY N    N 105.7  0.1  1 
       58 10 TYR H    H   7.55 0.02 1 
       59 10 TYR HA   H   4.83 0.02 1 
       60 10 TYR HB2  H   2.57 0.02 1 
       61 10 TYR HB3  H   3.41 0.02 1 
       62 10 TYR HD1  H   7.27 0.02 1 
       63 10 TYR HD2  H   7.27 0.02 1 
       64 10 TYR HE1  H   6.92 0.02 1 
       65 10 TYR HE2  H   6.92 0.02 1 
       66 10 TYR N    N 118.6  0.1  1 
       67 11 ASN H    H   8.83 0.02 1 
       68 11 ASN HA   H   4.77 0.02 1 
       69 11 ASN HB2  H   2.63 0.02 1 
       70 11 ASN HB3  H   2.86 0.02 1 
       71 11 ASN HD21 H   7.03 0.02 2 
       72 11 ASN HD22 H   7.62 0.02 2 
       73 11 ASN N    N 115.8  0.1  1 
       74 11 ASN ND2  N 113.6  0.1  1 
       75 12 CYS H    H   8.39 0.02 1 
       76 12 CYS HA   H   5.06 0.02 1 
       77 12 CYS HB2  H   1.57 0.02 2 
       78 12 CYS HB3  H   3.16 0.02 2 
       79 12 CYS N    N 116.8  0.1  1 
       80 13 CYS H    H   8.48 0.02 1 
       81 13 CYS HA   H   4.25 0.02 1 
       82 13 CYS HB2  H   1.95 0.02 1 
       83 13 CYS HB3  H   3.20 0.02 1 
       84 13 CYS N    N 121.2  0.1  1 
       85 14 ASN H    H   9.48 0.02 1 
       86 14 ASN HA   H   4.70 0.02 1 
       87 14 ASN HB2  H   2.74 0.02 1 
       88 14 ASN HB3  H   2.74 0.02 1 
       89 14 ASN HD21 H   7.15 0.02 2 
       90 14 ASN HD22 H   7.67 0.02 2 
       91 14 ASN N    N 123.4  0.1  1 
       92 14 ASN ND2  N 114.2  0.1  1 
       93 15 ASN H    H   9.09 0.02 1 
       94 15 ASN HA   H   4.69 0.02 1 
       95 15 ASN HB2  H   2.80 0.02 1 
       96 15 ASN HB3  H   2.94 0.02 1 
       97 15 ASN HD21 H   6.91 0.02 2 
       98 15 ASN HD22 H   7.65 0.02 2 
       99 15 ASN N    N 115.2  0.1  1 
      100 15 ASN ND2  N 113.5  0.1  1 
      101 16 PRO HA   H   3.89 0.02 1 
      102 16 PRO HB2  H   1.46 0.02 2 
      103 16 PRO HB3  H   2.11 0.02 2 
      104 16 PRO HG2  H   2.46 0.02 1 
      105 16 PRO HG3  H   2.46 0.02 1 
      106 16 PRO HD2  H   3.73 0.02 2 
      107 16 PRO HD3  H   3.96 0.02 2 
      108 17 SER H    H   8.52 0.02 1 
      109 17 SER HA   H   4.49 0.02 1 
      110 17 SER HB2  H   4.03 0.02 2 
      111 17 SER HB3  H   4.13 0.02 2 
      112 17 SER N    N 111.4  0.1  1 
      113 18 SER H    H   7.74 0.02 1 
      114 18 SER HA   H   4.81 0.02 1 
      115 18 SER HB2  H   3.92 0.02 2 
      116 18 SER HB3  H   4.00 0.02 2 
      117 18 SER N    N 114.4  0.1  1 
      118 19 THR H    H   7.34 0.02 1 
      119 19 THR HA   H   4.25 0.02 1 
      120 19 THR HB   H   3.90 0.02 1 
      121 19 THR HG2  H   1.30 0.02 1 
      122 19 THR N    N 120.4  0.1  1 
      123 20 LYS H    H   8.74 0.02 1 
      124 20 LYS HA   H   4.19 0.02 1 
      125 20 LYS HB2  H   1.87 0.02 2 
      126 20 LYS HB3  H   1.90 0.02 2 
      127 20 LYS HG2  H   1.29 0.02 2 
      128 20 LYS HG3  H   1.49 0.02 2 
      129 20 LYS HD2  H   1.75 0.02 1 
      130 20 LYS HD3  H   1.75 0.02 1 
      131 20 LYS HE2  H   3.05 0.02 1 
      132 20 LYS HE3  H   3.05 0.02 1 
      133 20 LYS N    N 129.3  0.1  1 
      134 21 VAL H    H   8.70 0.02 1 
      135 21 VAL HA   H   3.85 0.02 1 
      136 21 VAL HB   H   2.10 0.02 1 
      137 21 VAL HG1  H   0.97 0.02 1 
      138 21 VAL HG2  H   1.03 0.02 1 
      139 21 VAL N    N 127.0  0.1  1 
      140 22 GLU H    H   9.70 0.02 1 
      141 22 GLU HA   H   4.73 0.02 1 
      142 22 GLU HB2  H   2.03 0.02 1 
      143 22 GLU HB3  H   2.53 0.02 1 
      144 22 GLU HG2  H   2.49 0.02 1 
      145 22 GLU HG3  H   2.49 0.02 1 
      146 22 GLU N    N 130.1  0.1  1 
      147 23 TYR H    H   8.11 0.02 1 
      148 23 TYR HA   H   4.87 0.02 1 
      149 23 TYR HB3  H   2.77 0.02 1 
      150 23 TYR HB2  H   3.25 0.02 1 
      151 23 TYR HD1  H   6.70 0.02 1 
      152 23 TYR HD2  H   6.70 0.02 1 
      153 23 TYR HE1  H   6.17 0.02 1 
      154 23 TYR HE2  H   6.17 0.02 1 
      155 23 TYR N    N 117.6  0.1  1 
      156 24 THR H    H   7.83 0.02 1 
      157 24 THR HA   H   5.15 0.02 1 
      158 24 THR HB   H   3.87 0.02 1 
      159 24 THR HG2  H   1.18 0.02 1 
      160 24 THR N    N 119.6  0.1  1 
      161 25 ASP H    H   9.21 0.02 1 
      162 25 ASP HA   H   4.72 0.02 1 
      163 25 ASP HB2  H   2.79 0.02 1 
      164 25 ASP HB3  H   3.36 0.02 1 
      165 25 ASP N    N 127.6  0.1  1 
      166 26 ALA H    H   8.23 0.02 1 
      167 26 ALA HA   H   4.08 0.02 1 
      168 26 ALA HB   H   1.46 0.02 1 
      169 26 ALA N    N 118.3  0.1  1 
      170 27 SER H    H   8.34 0.02 1 
      171 27 SER HA   H   4.16 0.02 1 
      172 27 SER HB3  H   3.79 0.02 1 
      173 27 SER HB2  H   4.23 0.02 1 
      174 27 SER N    N 113.1  0.1  1 
      175 28 GLY H    H   7.48 0.02 1 
      176 28 GLY HA2  H   3.39 0.02 1 
      177 28 GLY HA3  H   3.39 0.02 1 
      178 28 GLY N    N 107.1  0.1  1 
      179 29 GLN H    H   8.24 0.02 1 
      180 29 GLN HA   H   4.92 0.02 1 
      181 29 GLN HB3  H   2.08 0.02 1 
      182 29 GLN HB2  H   2.26 0.02 1 
      183 29 GLN HG2  H   2.55 0.02 1 
      184 29 GLN HG3  H   2.55 0.02 1 
      185 29 GLN HE21 H   7.00 0.02 2 
      186 29 GLN HE22 H   7.74 0.02 2 
      187 29 GLN N    N 117.1  0.1  1 
      188 29 GLN NE2  N 112.3  0.1  1 
      189 30 TRP H    H   9.12 0.02 1 
      190 30 TRP HA   H   5.41 0.02 1 
      191 30 TRP HB2  H   2.73 0.02 1 
      192 30 TRP HB3  H   3.40 0.02 1 
      193 30 TRP HD1  H   6.81 0.02 1 
      194 30 TRP HE1  H  10.09 0.02 1 
      195 30 TRP HE3  H   7.20 0.02 1 
      196 30 TRP HZ2  H   7.61 0.02 1 
      197 30 TRP HZ3  H   6.09 0.02 1 
      198 30 TRP HH2  H   6.74 0.02 1 
      199 30 TRP N    N 121.2  0.1  1 
      200 30 TRP NE1  N 130.25 0.1  1 
      201 31 GLY H    H   9.52 0.02 1 
      202 31 GLY HA2  H   3.69 0.02 2 
      203 31 GLY HA3  H   4.99 0.02 2 
      204 31 GLY N    N 111.0  0.1  1 
      205 32 VAL H    H   8.88 0.02 1 
      206 32 VAL HA   H   4.70 0.02 1 
      207 32 VAL HB   H   1.61 0.02 1 
      208 32 VAL HG2  H   0.19 0.02 1 
      209 32 VAL HG1  H   0.43 0.02 1 
      210 32 VAL N    N 118.3  0.1  1 
      211 33 GLN H    H   8.81 0.02 1 
      212 33 GLN HA   H   4.64 0.02 1 
      213 33 GLN HB2  H   1.95 0.02 1 
      214 33 GLN HB3  H   1.95 0.02 1 
      215 33 GLN HG2  H   2.44 0.02 1 
      216 33 GLN HG3  H   2.44 0.02 1 
      217 33 GLN HE21 H   7.39 0.02 2 
      218 33 GLN HE22 H   7.64 0.02 2 
      219 33 GLN N    N 124.3  0.1  1 
      220 33 GLN NE2  N 112.9  0.1  1 
      221 34 ASN H    H   8.16 0.02 1 
      222 34 ASN HA   H   4.38 0.02 1 
      223 34 ASN HB2  H   2.83 0.02 2 
      224 34 ASN HB3  H   3.07 0.02 2 
      225 34 ASN N    N 119.6  0.1  1 
      226 35 GLY H    H   8.57 0.02 1 
      227 35 GLY HA2  H   3.48 0.02 2 
      228 35 GLY HA3  H   4.04 0.02 2 
      229 35 GLY N    N 102.9  0.1  1 
      230 36 GLN H    H   7.68 0.02 1 
      231 36 GLN HA   H   4.76 0.02 1 
      232 36 GLN HB3  H   2.01 0.02 1 
      233 36 GLN HB2  H   2.28 0.02 1 
      234 36 GLN HG2  H   2.47 0.02 2 
      235 36 GLN HG3  H   2.54 0.02 2 
      236 36 GLN HE21 H   6.98 0.02 2 
      237 36 GLN HE22 H   7.65 0.02 2 
      238 36 GLN N    N 119.3  0.1  1 
      239 36 GLN NE2  N 112.6  0.1  1 
      240 37 TRP H    H   8.51 0.02 1 
      241 37 TRP HA   H   5.28 0.02 1 
      242 37 TRP HB2  H   2.91 0.02 1 
      243 37 TRP HB3  H   3.16 0.02 1 
      244 37 TRP HD1  H   7.18 0.02 1 
      245 37 TRP HE1  H   9.76 0.02 1 
      246 37 TRP HE3  H   7.80 0.02 1 
      247 37 TRP HZ2  H   7.18 0.02 1 
      248 37 TRP HZ3  H   6.76 0.02 1 
      249 37 TRP HH2  H   6.98 0.02 1 
      250 37 TRP N    N 123.9  0.1  1 
      251 37 TRP NE1  N 128.0  0.1  1 
      252 38 CYS H    H   9.67 0.02 1 
      253 38 CYS HA   H   5.33 0.02 1 
      254 38 CYS HB2  H   2.62 0.02 1 
      255 38 CYS HB3  H   2.97 0.02 1 
      256 38 CYS N    N 117.1  0.1  1 
      257 39 GLY H    H   8.58 0.02 1 
      258 39 GLY HA2  H   1.70 0.02 2 
      259 39 GLY HA3  H   3.59 0.02 2 
      260 39 GLY N    N 109.2  0.1  1 
      261 40 ILE H    H   8.93 0.02 1 
      262 40 ILE HA   H   3.45 0.02 1 
      263 40 ILE HB   H   1.81 0.02 1 
      264 40 ILE HG12 H   0.59 0.02 2 
      265 40 ILE HG13 H   1.64 0.02 2 
      266 40 ILE HG2  H   0.51 0.02 1 
      267 40 ILE HD1  H   0.74 0.02 1 
      268 40 ILE N    N 128.4  0.1  1 
      269 41 ASP H    H   8.86 0.02 1 
      270 41 ASP HA   H   5.29 0.02 1 
      271 41 ASP HB2  H   2.12 0.02 1 
      272 41 ASP HB3  H   3.08 0.02 1 
      273 41 ASP N    N 132.0  0.1  1 
      274 42 TYR H    H   9.14 0.02 1 
      275 42 TYR HA   H   4.23 0.02 1 
      276 42 TYR HB2  H   2.96 0.02 1 
      277 42 TYR HB3  H   3.34 0.02 1 
      278 42 TYR HD1  H   7.26 0.02 1 
      279 42 TYR HD2  H   7.26 0.02 1 
      280 42 TYR HE1  H   6.78 0.02 1 
      281 42 TYR HE2  H   6.78 0.02 1 
      282 42 TYR N    N 125.2  0.1  1 
      283 43 SER H    H   9.26 0.02 1 
      284 43 SER HA   H   4.66 0.02 1 
      285 43 SER HB2  H   4.06 0.02 2 
      286 43 SER HB3  H   4.15 0.02 2 
      287 43 SER N    N 116.4  0.1  1 
      288 44 TYR H    H   7.96 0.02 1 
      289 44 TYR HA   H   4.68 0.02 1 
      290 44 TYR HB3  H   3.09 0.02 1 
      291 44 TYR HB2  H   3.34 0.02 1 
      292 44 TYR HD1  H   7.14 0.02 1 
      293 44 TYR HD2  H   7.14 0.02 1 
      294 44 TYR HE1  H   6.80 0.02 1 
      295 44 TYR HE2  H   6.80 0.02 1 
      296 44 TYR N    N 125.4  0.1  1 
      297 45 GLY H    H   8.04 0.02 1 
      298 45 GLY HA2  H   3.67 0.02 2 
      299 45 GLY HA3  H   3.90 0.02 2 
      300 45 GLY N    N 112.9  0.1  1 
      301 46 GLN H    H   8.00 0.02 1 
      302 46 GLN HA   H   4.39 0.02 1 
      303 46 GLN HB2  H   2.03 0.02 2 
      304 46 GLN HB3  H   2.17 0.02 2 
      305 46 GLN HG2  H   2.33 0.02 2 
      306 46 GLN HG3  H   2.41 0.02 2 
      307 46 GLN HE21 H   6.94 0.02 2 
      308 46 GLN HE22 H   7.61 0.02 2 
      309 46 GLN N    N 119.3  0.1  1 
      310 46 GLN NE2  N 112.4  0.1  1 
      311 47 ASN H    H   8.64 0.02 1 
      312 47 ASN HA   H   4.75 0.02 1 
      313 47 ASN HB2  H   2.80 0.02 2 
      314 47 ASN HB3  H   2.90 0.02 2 
      315 47 ASN N    N 120.2  0.1  1 
      316 48 GLN H    H   8.55 0.02 1 
      317 48 GLN HA   H   4.40 0.02 1 
      318 48 GLN HB2  H   2.01 0.02 2 
      319 48 GLN HB3  H   2.17 0.02 2 
      320 48 GLN HG2  H   2.33 0.02 1 
      321 48 GLN HG3  H   2.33 0.02 1 
      322 48 GLN N    N 121.6  0.1  1 
      323 49 GLY H    H   8.55 0.02 1 
      324 49 GLY HA2  H   4.03 0.02 1 
      325 49 GLY HA3  H   4.03 0.02 1 
      326 49 GLY N    N 110.1  0.1  1 
      327 50 ASN H    H   8.39 0.02 1 
      328 50 ASN HA   H   4.81 0.02 1 
      329 50 ASN HB2  H   2.79 0.02 2 
      330 50 ASN HB3  H   2.89 0.02 2 
      331 50 ASN N    N 118.7  0.1  1 
      332 51 GLU H    H   8.53 0.02 1 
      333 51 GLU HA   H   4.38 0.02 1 
      334 51 GLU HB2  H   2.03 0.02 2 
      335 51 GLU HB3  H   2.19 0.02 2 
      336 51 GLU HG2  H   2.39 0.02 1 
      337 51 GLU HG3  H   2.39 0.02 1 
      338 51 GLU N    N 120.8  0.1  1 
      339 52 SER H    H   8.03 0.02 1 
      340 52 SER HA   H   4.31 0.02 1 
      341 52 SER HB2  H   3.89 0.02 1 
      342 52 SER HB3  H   3.89 0.02 1 
      343 52 SER N    N 122.3  0.1  1 

   stop_

save_

