data_17763

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

save_entry_information
   _Saveframe_category      entry_information

   _Entry_title            
;
NMR solution structure of native TdPI-short
;
   _BMRB_accession_number   17763
   _BMRB_flat_file_name     bmr17763.str
   _Entry_type              original
   _Submission_date         2011-07-06
   _Accession_date          2011-07-06
   _Entry_origination       author
   _NMR_STAR_version        2.1.1
   _Experimental_method     NMR
   _Details                 .

   loop_
      _Author_ordinal
      _Author_family_name
      _Author_given_name
      _Author_middle_initials
      _Author_family_title

      1 Bronsoms           Silvia    . . 
      2 Pantoja-Uceda      David     . . 
      3 Gabrijelcic-Geiger Dusica    . . 
      4 Sanglas            Laura     . . 
      5 Aviles             Francesc  . . 
      6 Santoro            Jorge     . . 
      7 Sommerhoff         Christian . . 
      8 Arolas             Joan      . . 

   stop_

   loop_
      _Saveframe_category_type
      _Saveframe_category_type_count

      assigned_chemical_shifts 1 

   stop_

   loop_
      _Data_type
      _Data_type_count

      "1H chemical shifts" 318 

   stop_

   loop_
      _Revision_date
      _Revision_keyword
      _Revision_author
      _Revision_detail

      2012-05-30 udpate   BMRB   'update entry'          
      2012-02-17 udpate   BMRB   'update entry citation' 
      2011-12-02 original author 'original release'      

   stop_

   loop_
      _Related_BMRB_accession_number
      _Relationship

      17779 lllb 

   stop_

save_


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

save_entry_citation
   _Saveframe_category           entry_citation

   _Citation_full                .
   _Citation_title              'Oxidative folding and structural analyses of a Kunitz-related inhibitor and its disulfide intermediates: functional implications.'
   _Citation_status              published
   _Citation_type                journal
   _CAS_abstract_code            .
   _MEDLINE_UI_code              .
   _PubMed_ID                    22033478

   loop_
      _Author_ordinal
      _Author_family_name
      _Author_given_name
      _Author_middle_initials
      _Author_family_title

      1 Bronsoms           Silvia    .  . 
      2 Pantoja-Uceda      David     .  . 
      3 Gabrijelcic-Geiger Dusica    .  . 
      4 Sanglas            Laura     .  . 
      5 Aviles             Francesc  X. . 
      6 Santoro            Jorge     .  . 
      7 Sommerhoff         Christian P. . 
      8 Arolas             Joan      L. . 

   stop_

   _Journal_abbreviation        'J. Mol. Biol.'
   _Journal_name_full           'Journal of molecular biology'
   _Journal_volume               414
   _Journal_issue                3
   _Journal_CSD                  .
   _Book_chapter_title           .
   _Book_volume                  .
   _Book_series                  .
   _Book_ISBN                    .
   _Conference_state_province    .
   _Conference_abstract_number   .
   _Page_first                   427
   _Page_last                    441
   _Year                         2011
   _Details                      .

save_


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

save_assembly
   _Saveframe_category         molecular_system

   _Mol_system_name            TdPI
   _Enzyme_commission_number   .

   loop_
      _Mol_system_component_name
      _Mol_label

      TdPI $TdPI 

   stop_

   _System_molecular_weight    .
   _System_physical_state      native
   _System_oligomer_state      ?
   _System_paramagnetic        no
   _System_thiol_state         .
   _Database_query_date        .
   _Details                    .

save_


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

save_TdPI
   _Saveframe_category                          monomeric_polymer

   _Mol_type                                    polymer
   _Mol_polymer_class                           protein
   _Name_common                                 entity
   _Molecular_mass                              6337.311
   _Mol_thiol_state                            'all disulfide bound'
   _Details                                     .

   	##############################
   	#  Polymer residue sequence  #
   	##############################
   
      _Residue_count                               57
   _Mol_residue_sequence                       
;
GDKEECTVPIGWSEPVKGLC
KARFTRYYCMGNCCKVYEGC
YTGGYSRMGECARNCPG
;

   loop_
      _Residue_seq_code
      _Residue_author_seq_code
      _Residue_label

       1 19 GLY   2 20 ASP   3 21 LYS   4 22 GLU   5 23 GLU 
       6 24 CYS   7 25 THR   8 26 VAL   9 27 PRO  10 28 ILE 
      11 29 GLY  12 30 TRP  13 31 SER  14 32 GLU  15 33 PRO 
      16 34 VAL  17 35 LYS  18 36 GLY  19 37 LEU  20 38 CYS 
      21 39 LYS  22 40 ALA  23 41 ARG  24 42 PHE  25 43 THR 
      26 44 ARG  27 45 TYR  28 46 TYR  29 47 CYS  30 48 MET 
      31 49 GLY  32 50 ASN  33 51 CYS  34 52 CYS  35 53 LYS 
      36 54 VAL  37 55 TYR  38 56 GLU  39 57 GLY  40 58 CYS 
      41 59 TYR  42 60 THR  43 61 GLY  44 62 GLY  45 63 TYR 
      46 64 SER  47 65 ARG  48 66 MET  49 67 GLY  50 68 GLU 
      51 69 CYS  52 70 ALA  53 71 ARG  54 72 ASN  55 73 CYS 
      56 74 PRO  57 75 GLY 

   stop_

   _Sequence_homology_query_date                .
   _Sequence_homology_query_revised_last_date   2014-03-04

   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    17779  IIIb                                                                   100.00  57 100.00 100.00 2.38e-32 
      PDB  2LFK      "Nmr Solution Structure Of Native Tdpi-Short"                           100.00  57 100.00 100.00 2.38e-32 
      PDB  2LFL      "Nmr Solution Structure Of The Intermediate Iiib Of Tdpi-Short"         100.00  57 100.00 100.00 2.38e-32 
      PDB  2UUX      "Structure Of The Tryptase Inhibitor Tdpi From A Tick"                   92.98  55 100.00 100.00 1.51e-29 
      PDB  2UUY      "Structure Of A Tick Tryptase Inhibitor In Complex With Bovine Trypsin"  91.23  52  98.08  98.08 3.70e-28 
      GB   AAW32666  "tryptase inhibitor precursor [Rhipicephalus appendiculatus]"            96.49 118 100.00 100.00 4.32e-31 

   stop_

save_


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

save_natural_source
   _Saveframe_category   natural_source


   loop_
      _Mol_label
      _Organism_name_common
      _NCBI_taxonomy_ID
      _Superkingdom
      _Kingdom
      _Genus
      _Species
      _Details

      $TdPI 'E. coli' 562 Bacteria . Escherichia coli 'it was produced by heterologous overexpression in Escherichia coli Origami2 (DE3) cells (Novagen)' 

   stop_

save_


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

save_experimental_source
   _Saveframe_category   experimental_source


   loop_
      _Mol_label
      _Production_method
      _Host_organism_name_common
      _Genus
      _Species
      _Strain
      _Vector_name
      _Details

      $TdPI 'recombinant technology' . Escherichia coli . pET-32a 'cloned into a modified pET-32a vector, which attaches an N-terminal thioredoxin-His6 fusion tag followed by a tobacco-etch-virus (TEV) protease recognition site' 

   stop_

save_


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

save_sample_1
   _Saveframe_category   sample

   _Sample_type          solution
   _Details              .

   loop_
      _Mol_label
      _Concentration_value
      _Concentration_value_units
      _Isotopic_labeling

      $TdPI  1.0 mM 'natural abundance' 
       TFA   0.1 %  'natural abundance' 
       H2O  90   %  'natural abundance' 
       D2O  10   %  'natural abundance' 

   stop_

save_


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

save_CYANA
   _Saveframe_category   software

   _Name                 CYANA
   _Version              2.1

   loop_
      _Vendor
      _Address
      _Electronic_address

      'Guntert, Mumenthaler and Wuthrich' . . 

   stop_

   loop_
      _Task

      'structure solution' 

   stop_

   _Details              .

save_


save_AMBER
   _Saveframe_category   software

   _Name                 AMBER
   _Version              9.0

   loop_
      _Vendor
      _Address
      _Electronic_address

      'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 

   stop_

   loop_
      _Task

      refinement 

   stop_

   _Details              .

save_


save_NMRView
   _Saveframe_category   software

   _Name                 NMRView
   _Version              5.0.20

   loop_
      _Vendor
      _Address
      _Electronic_address

      'Johnson, One Moon Scientific' . . 

   stop_

   loop_
      _Task

      'chemical shift assignment' 
      'data analysis'             
      'peak picking'              

   stop_

   _Details              .

save_


save_TOPSPIN
   _Saveframe_category   software

   _Name                 TOPSPIN
   _Version              1.3

   loop_
      _Vendor
      _Address
      _Electronic_address

      'Bruker Biospin' . . 

   stop_

   loop_
      _Task

      collection 
      processing 

   stop_

   _Details              .

save_


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

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

save_spectrometer_1
   _Saveframe_category   NMR_spectrometer

   _Manufacturer         Bruker
   _Model                Avance
   _Field_strength       800
   _Details             'equiped with TCI cryoprobe'

save_


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

save_2D_1H-1H_COSY_1
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '2D 1H-1H COSY'
   _Sample_label        $sample_1

save_


save_2D_1H-1H_NOESY_2
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '2D 1H-1H NOESY'
   _Sample_label        $sample_1

save_


save_2D_1H-1H_TOCSY_3
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '2D 1H-1H TOCSY'
   _Sample_label        $sample_1

save_


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

save_sample_conditions_1
   _Saveframe_category   sample_conditions

   _Details              .

   loop_
      _Variable_type
      _Variable_value
      _Variable_value_error
      _Variable_value_units

      pH            2.0 . pH  
      pressure      1   . atm 
      temperature 298   . K   

   stop_

save_


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

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

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

save_chemical_shift_reference_1
   _Saveframe_category   chemical_shift_reference

   _Details              .

   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

      water H 1 protons ppm 4.705 internal direct . . . 1.0 

   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_assigned_chem_shift_list_1
   _Saveframe_category               assigned_chemical_shifts

   _Details                          .

   loop_
      _Experiment_label

      '2D 1H-1H COSY'  
      '2D 1H-1H NOESY' 
      '2D 1H-1H TOCSY' 

   stop_

   loop_
      _Sample_label

      $sample_1 

   stop_

   _Sample_conditions_label         $sample_conditions_1
   _Chem_shift_reference_set_label  $chemical_shift_reference_1
   _Mol_system_component_name        TdPI
   _Text_data_format                 .
   _Text_data                        .

   loop_
      _Atom_shift_assign_ID
      _Residue_author_seq_code
      _Residue_seq_code
      _Residue_label
      _Atom_name
      _Atom_type
      _Chem_shift_value
      _Chem_shift_value_error
      _Chem_shift_ambiguity_code

        1 19  1 GLY HA2  H 3.786 0.02 2 
        2 20  2 ASP H    H 8.665 0.02 1 
        3 20  2 ASP HA   H 4.682 0.02 1 
        4 20  2 ASP HB2  H 2.836 0.02 2 
        5 20  2 ASP HB3  H 2.793 0.02 2 
        6 21  3 LYS H    H 8.401 0.02 1 
        7 21  3 LYS HA   H 4.223 0.02 1 
        8 21  3 LYS HB2  H 1.753 0.02 2 
        9 21  3 LYS HB3  H 1.679 0.02 2 
       10 21  3 LYS HG2  H 1.375 0.02 2 
       11 21  3 LYS HG3  H 1.322 0.02 2 
       12 21  3 LYS HE2  H 2.903 0.02 2 
       13 21  3 LYS HE3  H 2.903 0.02 2 
       14 22  4 GLU H    H 8.227 0.02 1 
       15 22  4 GLU HA   H 4.274 0.02 1 
       16 22  4 GLU HB2  H 2.013 0.02 2 
       17 22  4 GLU HB3  H 1.890 0.02 2 
       18 22  4 GLU HG2  H 2.371 0.02 2 
       19 22  4 GLU HG3  H 2.371 0.02 2 
       20 23  5 GLU H    H 8.242 0.02 1 
       21 23  5 GLU HA   H 4.310 0.02 1 
       22 23  5 GLU HB2  H 1.973 0.02 2 
       23 23  5 GLU HB3  H 1.875 0.02 2 
       24 23  5 GLU HG2  H 2.347 0.02 2 
       25 23  5 GLU HG3  H 2.347 0.02 2 
       26 24  6 CYS H    H 8.465 0.02 1 
       27 24  6 CYS HA   H 4.817 0.02 1 
       28 24  6 CYS HB2  H 2.861 0.02 2 
       29 24  6 CYS HB3  H 2.861 0.02 2 
       30 25  7 THR H    H 8.443 0.02 1 
       31 25  7 THR HA   H 4.298 0.02 1 
       32 25  7 THR HB   H 3.938 0.02 1 
       33 25  7 THR HG2  H 1.028 0.02 1 
       34 26  8 VAL H    H 8.287 0.02 1 
       35 26  8 VAL HA   H 4.044 0.02 1 
       36 26  8 VAL HB   H 1.889 0.02 1 
       37 26  8 VAL HG1  H 0.852 0.02 2 
       38 26  8 VAL HG2  H 0.852 0.02 2 
       39 27  9 PRO HA   H 4.332 0.02 1 
       40 27  9 PRO HB2  H 2.206 0.02 2 
       41 27  9 PRO HG2  H 1.717 0.02 2 
       42 27  9 PRO HG3  H 1.536 0.02 2 
       43 27  9 PRO HD2  H 3.784 0.02 2 
       44 27  9 PRO HD3  H 2.987 0.02 2 
       45 28 10 ILE H    H 8.285 0.02 1 
       46 28 10 ILE HA   H 3.891 0.02 1 
       47 28 10 ILE HB   H 1.754 0.02 1 
       48 28 10 ILE HG12 H 1.558 0.02 2 
       49 28 10 ILE HG13 H 1.253 0.02 2 
       50 28 10 ILE HG2  H 0.877 0.02 1 
       51 28 10 ILE HD1  H 0.854 0.02 1 
       52 29 11 GLY H    H 8.783 0.02 1 
       53 29 11 GLY HA2  H 3.706 0.02 2 
       54 29 11 GLY HA3  H 4.118 0.02 2 
       55 30 12 TRP H    H 7.757 0.02 1 
       56 30 12 TRP HA   H 4.303 0.02 1 
       57 30 12 TRP HB2  H 3.170 0.02 2 
       58 30 12 TRP HB3  H 3.034 0.02 2 
       59 30 12 TRP HD1  H 7.153 0.02 1 
       60 30 12 TRP HE1  H 9.978 0.02 1 
       61 30 12 TRP HE3  H 7.519 0.02 1 
       62 30 12 TRP HZ2  H 7.426 0.02 1 
       63 30 12 TRP HZ3  H 7.140 0.02 1 
       64 30 12 TRP HH2  H 7.415 0.02 1 
       65 31 13 SER H    H 7.823 0.02 1 
       66 31 13 SER HA   H 4.251 0.02 1 
       67 31 13 SER HB2  H 3.606 0.02 2 
       68 31 13 SER HB3  H 3.515 0.02 2 
       69 32 14 GLU H    H 8.198 0.02 1 
       70 32 14 GLU HA   H 4.147 0.02 1 
       71 32 14 GLU HB2  H 1.985 0.02 2 
       72 32 14 GLU HB3  H 1.743 0.02 2 
       73 32 14 GLU HG2  H 2.517 0.02 2 
       74 32 14 GLU HG3  H 2.451 0.02 2 
       75 33 15 PRO HA   H 3.941 0.02 1 
       76 33 15 PRO HB2  H 1.116 0.02 2 
       77 33 15 PRO HB3  H 0.887 0.02 2 
       78 33 15 PRO HG2  H 0.205 0.02 2 
       79 33 15 PRO HG3  H 0.067 0.02 2 
       80 33 15 PRO HD2  H 3.147 0.02 2 
       81 33 15 PRO HD3  H 2.914 0.02 2 
       82 34 16 VAL H    H 8.116 0.02 1 
       83 34 16 VAL HA   H 3.824 0.02 1 
       84 34 16 VAL HB   H 1.830 0.02 1 
       85 34 16 VAL HG1  H 0.779 0.02 2 
       86 34 16 VAL HG2  H 0.880 0.02 2 
       87 35 17 LYS H    H 8.385 0.02 1 
       88 35 17 LYS HA   H 3.724 0.02 1 
       89 35 17 LYS HB2  H 1.484 0.02 2 
       90 35 17 LYS HB3  H 1.484 0.02 2 
       91 35 17 LYS HG2  H 1.368 0.02 2 
       92 35 17 LYS HG3  H 1.241 0.02 2 
       93 35 17 LYS HD2  H 1.585 0.02 2 
       94 35 17 LYS HD3  H 1.585 0.02 2 
       95 35 17 LYS HE2  H 2.933 0.02 2 
       96 35 17 LYS HE3  H 2.933 0.02 2 
       97 35 17 LYS HZ   H 7.462 0.02 1 
       98 36 18 GLY H    H 8.071 0.02 1 
       99 36 18 GLY HA2  H 3.747 0.02 2 
      100 36 18 GLY HA3  H 4.221 0.02 2 
      101 37 19 LEU H    H 8.398 0.02 1 
      102 37 19 LEU HA   H 4.374 0.02 1 
      103 37 19 LEU HB2  H 1.510 0.02 2 
      104 37 19 LEU HB3  H 1.510 0.02 2 
      105 37 19 LEU HG   H 1.578 0.02 1 
      106 37 19 LEU HD1  H 0.831 0.02 2 
      107 37 19 LEU HD2  H 0.766 0.02 2 
      108 38 20 CYS H    H 7.946 0.02 1 
      109 38 20 CYS HA   H 4.834 0.02 1 
      110 38 20 CYS HB2  H 3.467 0.02 2 
      111 38 20 CYS HB3  H 3.224 0.02 2 
      112 39 21 LYS H    H 8.432 0.02 1 
      113 39 21 LYS HA   H 4.284 0.02 1 
      114 39 21 LYS HB2  H 1.580 0.02 2 
      115 39 21 LYS HG2  H 1.378 0.02 2 
      116 39 21 LYS HG3  H 1.319 0.02 2 
      117 40 22 ALA H    H 7.132 0.02 1 
      118 40 22 ALA HA   H 3.905 0.02 1 
      119 40 22 ALA HB   H 0.732 0.02 1 
      120 41 23 ARG H    H 8.059 0.02 1 
      121 41 23 ARG HA   H 4.055 0.02 1 
      122 41 23 ARG HB2  H 1.656 0.02 2 
      123 41 23 ARG HB3  H 1.474 0.02 2 
      124 41 23 ARG HG2  H 1.333 0.02 2 
      125 41 23 ARG HG3  H 1.404 0.02 2 
      126 41 23 ARG HD2  H 3.062 0.02 2 
      127 41 23 ARG HD3  H 3.062 0.02 2 
      128 41 23 ARG HE   H 7.074 0.02 1 
      129 42 24 PHE H    H 8.118 0.02 1 
      130 42 24 PHE HA   H 5.047 0.02 1 
      131 42 24 PHE HB2  H 3.276 0.02 2 
      132 42 24 PHE HB3  H 3.240 0.02 2 
      133 42 24 PHE HD1  H 7.328 0.02 1 
      134 42 24 PHE HD2  H 7.328 0.02 1 
      135 42 24 PHE HE1  H 7.208 0.02 1 
      136 42 24 PHE HE2  H 7.208 0.02 1 
      137 42 24 PHE HZ   H 7.163 0.02 1 
      138 43 25 THR H    H 8.752 0.02 1 
      139 43 25 THR HA   H 4.824 0.02 1 
      140 43 25 THR HB   H 3.986 0.02 1 
      141 43 25 THR HG2  H 0.914 0.02 1 
      142 44 26 ARG H    H 8.792 0.02 1 
      143 44 26 ARG HA   H 4.817 0.02 1 
      144 44 26 ARG HB2  H 1.509 0.02 2 
      145 44 26 ARG HB3  H 1.439 0.02 2 
      146 44 26 ARG HG2  H 1.665 0.02 2 
      147 44 26 ARG HG3  H 1.612 0.02 2 
      148 44 26 ARG HD2  H 3.090 0.02 2 
      149 44 26 ARG HD3  H 3.042 0.02 2 
      150 44 26 ARG HE   H 7.111 0.02 1 
      151 45 27 TYR H    H 8.866 0.02 1 
      152 45 27 TYR HA   H 5.071 0.02 1 
      153 45 27 TYR HB2  H 2.547 0.02 2 
      154 45 27 TYR HB3  H 2.605 0.02 2 
      155 45 27 TYR HD1  H 6.735 0.02 1 
      156 45 27 TYR HD2  H 6.735 0.02 1 
      157 46 28 TYR H    H 9.194 0.02 1 
      158 46 28 TYR HA   H 4.924 0.02 1 
      159 46 28 TYR HB2  H 2.737 0.02 2 
      160 46 28 TYR HB3  H 2.836 0.02 2 
      161 46 28 TYR HD1  H 6.928 0.02 1 
      162 46 28 TYR HD2  H 6.928 0.02 1 
      163 46 28 TYR HE1  H 6.310 0.02 1 
      164 46 28 TYR HE2  H 6.310 0.02 1 
      165 47 29 CYS H    H 9.450 0.02 1 
      166 47 29 CYS HA   H 4.758 0.02 1 
      167 47 29 CYS HB2  H 3.132 0.02 2 
      168 47 29 CYS HB3  H 2.968 0.02 2 
      169 48 30 MET H    H 9.039 0.02 1 
      170 48 30 MET HA   H 4.571 0.02 1 
      171 48 30 MET HB2  H 1.821 0.02 2 
      172 48 30 MET HB3  H 1.728 0.02 2 
      173 48 30 MET HG2  H 2.221 0.02 2 
      174 48 30 MET HG3  H 2.221 0.02 2 
      175 48 30 MET HE   H 1.911 0.02 1 
      176 49 31 GLY H    H 6.977 0.02 1 
      177 49 31 GLY HA2  H 2.926 0.02 2 
      178 49 31 GLY HA3  H 3.862 0.02 2 
      179 50 32 ASN H    H 8.052 0.02 1 
      180 50 32 ASN HA   H 4.536 0.02 1 
      181 50 32 ASN HB2  H 2.834 0.02 2 
      182 50 32 ASN HB3  H 2.651 0.02 2 
      183 50 32 ASN HD21 H 7.345 0.02 2 
      184 50 32 ASN HD22 H 6.757 0.02 2 
      185 51 33 CYS H    H 7.461 0.02 1 
      186 51 33 CYS HA   H 4.691 0.02 1 
      187 51 33 CYS HB2  H 3.067 0.02 2 
      188 51 33 CYS HB3  H 3.032 0.02 2 
      189 52 34 CYS H    H 8.834 0.02 1 
      190 52 34 CYS HA   H 5.466 0.02 1 
      191 52 34 CYS HB2  H 3.465 0.02 2 
      192 52 34 CYS HB3  H 2.547 0.02 2 
      193 53 35 LYS H    H 9.150 0.02 1 
      194 53 35 LYS HA   H 4.616 0.02 1 
      195 53 35 LYS HB2  H 1.803 0.02 2 
      196 53 35 LYS HB3  H 1.803 0.02 2 
      197 53 35 LYS HG2  H 1.365 0.02 2 
      198 53 35 LYS HG3  H 1.132 0.02 2 
      199 53 35 LYS HD2  H 1.627 0.02 2 
      200 53 35 LYS HD3  H 1.521 0.02 2 
      201 53 35 LYS HE2  H 2.837 0.02 2 
      202 53 35 LYS HE3  H 2.721 0.02 2 
      203 53 35 LYS HZ   H 7.410 0.02 1 
      204 54 36 VAL H    H 8.124 0.02 1 
      205 54 36 VAL HA   H 4.290 0.02 1 
      206 54 36 VAL HB   H 1.738 0.02 1 
      207 54 36 VAL HG1  H 0.664 0.02 2 
      208 54 36 VAL HG2  H 0.528 0.02 2 
      209 55 37 TYR H    H 8.967 0.02 1 
      210 55 37 TYR HA   H 4.178 0.02 1 
      211 55 37 TYR HB2  H 1.958 0.02 2 
      212 55 37 TYR HB3  H 1.696 0.02 2 
      213 55 37 TYR HD1  H 6.765 0.02 1 
      214 55 37 TYR HD2  H 6.765 0.02 1 
      215 55 37 TYR HE1  H 6.513 0.02 1 
      216 55 37 TYR HE2  H 6.513 0.02 1 
      217 56 38 GLU H    H 8.462 0.02 1 
      218 56 38 GLU HA   H 5.745 0.02 1 
      219 56 38 GLU HB2  H 1.863 0.02 2 
      220 56 38 GLU HB3  H 1.863 0.02 2 
      221 56 38 GLU HG2  H 2.313 0.02 2 
      222 56 38 GLU HG3  H 2.260 0.02 2 
      223 57 39 GLY H    H 9.262 0.02 1 
      224 57 39 GLY HA2  H 3.905 0.02 2 
      225 57 39 GLY HA3  H 4.450 0.02 2 
      226 58 40 CYS H    H 8.957 0.02 1 
      227 58 40 CYS HA   H 4.607 0.02 1 
      228 58 40 CYS HB2  H 2.747 0.02 2 
      229 58 40 CYS HB3  H 3.247 0.02 2 
      230 59 41 TYR H    H 7.888 0.02 1 
      231 59 41 TYR HA   H 4.814 0.02 1 
      232 59 41 TYR HB2  H 3.432 0.02 2 
      233 59 41 TYR HB3  H 2.373 0.02 2 
      234 59 41 TYR HD1  H 6.724 0.02 1 
      235 59 41 TYR HD2  H 6.724 0.02 1 
      236 59 41 TYR HE1  H 6.386 0.02 1 
      237 59 41 TYR HE2  H 6.386 0.02 1 
      238 60 42 THR H    H 8.623 0.02 1 
      239 60 42 THR HA   H 4.304 0.02 1 
      240 60 42 THR HB   H 4.304 0.02 1 
      241 60 42 THR HG2  H 0.978 0.02 1 
      242 61 43 GLY H    H 7.479 0.02 1 
      243 61 43 GLY HA2  H 3.712 0.02 2 
      244 61 43 GLY HA3  H 4.221 0.02 2 
      245 62 44 GLY H    H 8.005 0.02 1 
      246 62 44 GLY HA2  H 2.573 0.02 2 
      247 62 44 GLY HA3  H 2.999 0.02 2 
      248 63 45 TYR H    H 8.884 0.02 1 
      249 63 45 TYR HA   H 4.681 0.02 1 
      250 63 45 TYR HB2  H 2.566 0.02 2 
      251 63 45 TYR HB3  H 3.098 0.02 2 
      252 63 45 TYR HD1  H 6.986 0.02 1 
      253 63 45 TYR HD2  H 6.986 0.02 1 
      254 63 45 TYR HE1  H 6.715 0.02 1 
      255 63 45 TYR HE2  H 6.715 0.02 1 
      256 64 46 SER H    H 9.090 0.02 1 
      257 64 46 SER HA   H 4.504 0.02 1 
      258 64 46 SER HB2  H 4.111 0.02 2 
      259 64 46 SER HB3  H 3.961 0.02 2 
      260 65 47 ARG H    H 7.182 0.02 1 
      261 65 47 ARG HA   H 4.585 0.02 1 
      262 65 47 ARG HB2  H 1.820 0.02 2 
      263 65 47 ARG HB3  H 1.390 0.02 2 
      264 65 47 ARG HG2  H 1.554 0.02 2 
      265 65 47 ARG HG3  H 1.554 0.02 2 
      266 65 47 ARG HD2  H 3.189 0.02 2 
      267 65 47 ARG HD3  H 3.091 0.02 2 
      268 65 47 ARG HE   H 7.156 0.02 1 
      269 66 48 MET H    H 8.312 0.02 1 
      270 66 48 MET HA   H 3.176 0.02 1 
      271 66 48 MET HB2  H 1.266 0.02 2 
      272 66 48 MET HB3  H 1.548 0.02 2 
      273 66 48 MET HG2  H 2.336 0.02 2 
      274 66 48 MET HG3  H 2.184 0.02 2 
      275 66 48 MET HE   H 2.017 0.02 1 
      276 67 49 GLY H    H 8.757 0.02 1 
      277 67 49 GLY HA2  H 3.601 0.02 2 
      278 68 50 GLU H    H 6.370 0.02 1 
      279 68 50 GLU HA   H 3.802 0.02 1 
      280 68 50 GLU HB2  H 1.983 0.02 2 
      281 68 50 GLU HB3  H 1.983 0.02 2 
      282 68 50 GLU HG2  H 2.329 0.02 2 
      283 68 50 GLU HG3  H 2.329 0.02 2 
      284 69 51 CYS H    H 6.810 0.02 1 
      285 69 51 CYS HA   H 2.716 0.02 1 
      286 69 51 CYS HB2  H 3.100 0.02 2 
      287 69 51 CYS HB3  H 2.679 0.02 2 
      288 70 52 ALA H    H 8.534 0.02 1 
      289 70 52 ALA HA   H 3.740 0.02 1 
      290 70 52 ALA HB   H 1.255 0.02 1 
      291 71 53 ARG H    H 6.930 0.02 1 
      292 71 53 ARG HA   H 4.065 0.02 1 
      293 71 53 ARG HB2  H 1.691 0.02 2 
      294 71 53 ARG HG2  H 1.685 0.02 2 
      295 71 53 ARG HG3  H 1.576 0.02 2 
      296 71 53 ARG HD2  H 3.053 0.02 2 
      297 71 53 ARG HD3  H 3.053 0.02 2 
      298 71 53 ARG HE   H 7.065 0.02 1 
      299 72 54 ASN H    H 7.267 0.02 1 
      300 72 54 ASN HA   H 4.767 0.02 1 
      301 72 54 ASN HB2  H 2.046 0.02 2 
      302 72 54 ASN HB3  H 2.995 0.02 2 
      303 72 54 ASN HD21 H 7.186 0.02 2 
      304 72 54 ASN HD22 H 6.876 0.02 2 
      305 73 55 CYS H    H 6.995 0.02 1 
      306 73 55 CYS HA   H 5.129 0.02 1 
      307 73 55 CYS HB2  H 2.708 0.02 2 
      308 73 55 CYS HB3  H 2.653 0.02 2 
      309 74 56 PRO HA   H 4.736 0.02 1 
      310 74 56 PRO HB2  H 2.464 0.02 2 
      311 74 56 PRO HB3  H 2.143 0.02 2 
      312 74 56 PRO HG2  H 1.936 0.02 2 
      313 74 56 PRO HG3  H 1.882 0.02 2 
      314 74 56 PRO HD2  H 3.634 0.02 2 
      315 74 56 PRO HD3  H 3.431 0.02 2 
      316 75 57 GLY H    H 8.504 0.02 1 
      317 75 57 GLY HA2  H 3.974 0.02 2 
      318 75 57 GLY HA3  H 3.974 0.02 2 

   stop_

save_