data_16335

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

save_entry_information
   _Saveframe_category      entry_information

   _Entry_title            
;
Solution structure of protein YlbL (BSU15050) from   Bacillus subtilis, Northeast Structural Genomics Consortium target sr713a
;
   _BMRB_accession_number   16335
   _BMRB_flat_file_name     bmr16335.str
   _Entry_type              original
   _Submission_date         2009-06-05
   _Accession_date          2009-06-05
   _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 Liu        Yizhou  . . 
       2 Belote     Rachel  . . 
       3 Ciccosanti Colleen . . 
       4 Hamilton   Keith   . . 
       5 Nair       R.      . . 
       6 Rost       B.      . . 
       7 Acton      T.      . . 
       8 Xiao       R.      . . 
       9 Swapna     G.      . . 
      10 Everett    J.      . . 
      11 Montelione G.      . . 
      12 Prestegard James   . . 

   stop_

   loop_
      _Saveframe_category_type
      _Saveframe_category_type_count

      assigned_chemical_shifts 1 

   stop_

   loop_
      _Data_type
      _Data_type_count

      "1H chemical shifts"  414 
      "13C chemical shifts" 306 
      "15N chemical shifts"  73 

   stop_

   loop_
      _Revision_date
      _Revision_keyword
      _Revision_author
      _Revision_detail

      2012-08-03 original author . 

   stop_

   _Original_release_date   2012-08-03

save_


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

save_citations_1
   _Saveframe_category           entry_citation

   _Citation_full                .
   _Citation_title              'Resonance assignment protein YLBL(BSU15050), Northeast Structural Genomics Consortium Target sr713a'
   _Citation_status             'in preparation'
   _Citation_type                journal
   _CAS_abstract_code            .
   _MEDLINE_UI_code              .
   _PubMed_ID                    ?

   loop_
      _Author_ordinal
      _Author_family_name
      _Author_given_name
      _Author_middle_initials
      _Author_family_title

       1 Liu        Yizhou  . . 
       2 Belote     Rachel  . . 
       3 Ciccosanti Colleen . . 
       4 Hamilton   Keith   . . 
       5 Nair       R.      . . 
       6 Rost       B.      . . 
       7 Acton      T.      . . 
       8 Xiao       R.      . . 
       9 Swapna     G.      . . 
      10 Everett    J.      . . 
      11 Montelione G.      . . 
      12 Prestegard James   . . 

   stop_

   _Journal_abbreviation        'Not known'
   _Journal_volume               .
   _Journal_issue                .
   _Journal_CSD                  .
   _Book_chapter_title           .
   _Book_volume                  .
   _Book_series                  .
   _Book_ISBN                    .
   _Conference_state_province    .
   _Conference_abstract_number   .
   _Page_first                   .
   _Page_last                    .
   _Year                         .
   _Details                      .

save_


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

save_assembly
   _Saveframe_category         molecular_system

   _Mol_system_name            BSU15050
   _Enzyme_commission_number   .

   loop_
      _Mol_system_component_name
      _Mol_label

      BSU15050 $entity 

   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_entity
   _Saveframe_category                          monomeric_polymer

   _Mol_type                                    polymer
   _Mol_polymer_class                           protein
   _Name_common                                 BSU15050
   _Molecular_mass                              20921.646
   _Mol_thiol_state                            'not present'
   _Details                                     .

   	##############################
   	#  Polymer residue sequence  #
   	##############################
   
      _Residue_count                               91
   _Mol_residue_sequence                       
;
NGIYASSVVENMPAKGKIEV
GDKIISADGKNYQSAEKLID
YISSKKAGDKVTLKIEREEK
EKRVTLTLKQFPDEPDRAGI
GVSLEHHHHHH
;

   loop_
      _Residue_seq_code
      _Residue_label

       1 ASN   2 GLY   3 ILE   4 TYR   5 ALA 
       6 SER   7 SER   8 VAL   9 VAL  10 GLU 
      11 ASN  12 MET  13 PRO  14 ALA  15 LYS 
      16 GLY  17 LYS  18 ILE  19 GLU  20 VAL 
      21 GLY  22 ASP  23 LYS  24 ILE  25 ILE 
      26 SER  27 ALA  28 ASP  29 GLY  30 LYS 
      31 ASN  32 TYR  33 GLN  34 SER  35 ALA 
      36 GLU  37 LYS  38 LEU  39 ILE  40 ASP 
      41 TYR  42 ILE  43 SER  44 SER  45 LYS 
      46 LYS  47 ALA  48 GLY  49 ASP  50 LYS 
      51 VAL  52 THR  53 LEU  54 LYS  55 ILE 
      56 GLU  57 ARG  58 GLU  59 GLU  60 LYS 
      61 GLU  62 LYS  63 ARG  64 VAL  65 THR 
      66 LEU  67 THR  68 LEU  69 LYS  70 GLN 
      71 PHE  72 PRO  73 ASP  74 GLU  75 PRO 
      76 ASP  77 ARG  78 ALA  79 GLY  80 ILE 
      81 GLY  82 VAL  83 SER  84 LEU  85 GLU 
      86 HIS  87 HIS  88 HIS  89 HIS  90 HIS 
      91 HIS 

   stop_

   _Sequence_homology_query_date                .
   _Sequence_homology_query_revised_last_date   2015-07-08

   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

      PDB  2KJP         "Solution Structure Of Protein Ylbl (Bsu15050) From Bacillus Subtilis, Northeast Structural Genomics Consortium Target Sr713a" 100.00  91 100.00 100.00 1.24e-57 
      DBJ  BAI85130     "hypothetical protein BSNT_08013 [Bacillus subtilis subsp. natto BEST195]"                                                      92.31 332 100.00 100.00 1.19e-48 
      DBJ  BAM52152     "degradative enzyme [Synechocystis sp. PCC 6803]"                                                                               92.31 341 100.00 100.00 1.62e-48 
      DBJ  BAM57728     "degradative enzyme [Bacillus subtilis BEST7003]"                                                                               92.31 341 100.00 100.00 1.62e-48 
      DBJ  GAK80480     "putative degradative enzyme [Bacillus subtilis Miyagi-4]"                                                                      92.31 341 100.00 100.00 1.62e-48 
      EMBL CAB11358     "YlbL protein [Bacillus subtilis subsp. subtilis str. 168]"                                                                     92.31 350 100.00 100.00 1.99e-48 
      EMBL CAB13378     "putative degradative enzyme [Bacillus subtilis subsp. subtilis str. 168]"                                                      92.31 341 100.00 100.00 1.62e-48 
      EMBL CCU58075     "Lon-like protease with PDZ domain [Bacillus subtilis E1]"                                                                      92.31 341  98.81  98.81 1.14e-47 
      EMBL CEI56686     "Lon protease 1 [Bacillus subtilis]"                                                                                            92.31 341 100.00 100.00 1.62e-48 
      EMBL CEJ77092     "Lon protease 1 [Bacillus sp.]"                                                                                                 92.31 341 100.00 100.00 1.62e-48 
      GB   ADM37598     "putative degradative enzyme [Bacillus subtilis subsp. spizizenii str. W23]"                                                    92.31 341  98.81  98.81 1.52e-47 
      GB   ADV96527     "putative degradative enzyme [Bacillus subtilis BSn5]"                                                                          92.31 341 100.00 100.00 1.62e-48 
      GB   AEP86489     "YlbL [Bacillus subtilis subsp. spizizenii TU-B-10]"                                                                            92.31 341  97.62  97.62 8.26e-47 
      GB   AEP90657     "YlbL [Bacillus subtilis subsp. subtilis str. RO-NN-1]"                                                                         92.31 341 100.00 100.00 1.79e-48 
      GB   AFQ57441     "Putative degradative enzyme [Bacillus subtilis QB928]"                                                                         92.31 341 100.00 100.00 1.62e-48 
      REF  NP_389388    "hypothetical protein BSU15050 [Bacillus subtilis subsp. subtilis str. 168]"                                                    92.31 341 100.00 100.00 1.62e-48 
      REF  WP_003221384 "MULTISPECIES: hypothetical protein [Bacillus]"                                                                                 92.31 341  98.81  98.81 1.52e-47 
      REF  WP_003245451 "MULTISPECIES: hypothetical protein [Bacillus]"                                                                                 92.31 341 100.00 100.00 1.62e-48 
      REF  WP_009967176 "hypothetical protein [Bacillus subtilis]"                                                                                      92.31 350 100.00 100.00 1.99e-48 
      REF  WP_010328046 "hypothetical protein [Bacillus vallismortis]"                                                                                  92.31 341  97.62  97.62 8.62e-47 
      SP   O34470       "RecName: Full=Uncharacterized protein YlbL"                                                                                    92.31 341 100.00 100.00 1.62e-48 

   stop_

save_


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

save_natural_source
   _Saveframe_category   natural_source


   loop_
      _Mol_label
      _Organism_name_common
      _NCBI_taxonomy_ID
      _Superkingdom
      _Kingdom
      _Genus
      _Species

      $entity 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis 

   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

      $entity 'recombinant technology' . Escherichia coli . 'pet 21-23C' 

   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

      $entity              0.5 mM '[U-99% 13C; U-99% 15N]' 
       MES                20   mM 'natural abundance'      
      'sodium chloride'  200   mM 'natural abundance'      
      'calcium chloride'   5   mM 'natural abundance'      
       DTT               100   mM 'natural abundance'      
      'sodium azide'       3   mM 'natural abundance'      
       H2O                95   %  'natural abundance'      
       D2O                10   %  'natural abundance'      

   stop_

save_


save_sample_2
   _Saveframe_category   sample

   _Sample_type          solution
   _Details              .

   loop_
      _Mol_label
      _Concentration_value
      _Concentration_value_units
      _Isotopic_labeling

      $entity              0.5 mM '[U-99% 13C; U-99% 15N]' 
       MES                20   mM 'natural abundance'      
      'sodium chloride'  200   mM 'natural abundance'      
      'calcium chloride'   5   mM 'natural abundance'      
       DTT                 5   mM 'natural abundance'      
      'sodium azide'       3   mM 'natural abundance'      
       D2O               100   %  'natural abundance'      

   stop_

save_


save_sample_3
   _Saveframe_category   sample

   _Sample_type          solution
   _Details              .

   loop_
      _Mol_label
      _Concentration_value
      _Concentration_value_units
      _Isotopic_labeling

      $entity              0.5 mM '[U-99% 15N]'       
       MES                20   mM 'natural abundance' 
      'sodium chloride'  200   mM 'natural abundance' 
      'calcium chloride'   5   mM 'natural abundance' 
       DTT               100   mM 'natural abundance' 
      'sodium azide'       3   mM 'natural abundance' 
       H2O                95   %  'natural abundance' 
       D2O                10   %  'natural abundance' 

   stop_

save_


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

save_VNMR
   _Saveframe_category   software

   _Name                 VNMR
   _Version              .

   loop_
      _Vendor
      _Address
      _Electronic_address

      Varian . . 

   stop_

   loop_
      _Task

      collection 

   stop_

   _Details              .

save_


save_X-PLOR_NIH
   _Saveframe_category   software

   _Name                'X-PLOR NIH'
   _Version              .

   loop_
      _Vendor
      _Address
      _Electronic_address

      'Schwieters, Kuszewski, Tjandra and Clore' . . 

   stop_

   loop_
      _Task

      'structure solution' 

   stop_

   _Details              .

save_


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

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

save_spectrometer_1
   _Saveframe_category   NMR_spectrometer

   _Manufacturer         Varian
   _Model                INOVA
   _Field_strength       600
   _Details              .

save_


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

save_2D_1H-15N_HSQC_1
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '2D 1H-15N HSQC'
   _Sample_label        $sample_1

save_


save_3D_CBCA(CO)NH_2
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '3D CBCA(CO)NH'
   _Sample_label        $sample_1

save_


save_3D_HNCO_3
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '3D HNCO'
   _Sample_label        $sample_1

save_


save_3D_HNCACB_4
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '3D HNCACB'
   _Sample_label        $sample_1

save_


save_3D_H(CCO)NH_5
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '3D H(CCO)NH'
   _Sample_label        $sample_1

save_


save_3D_C(CO)NH_6
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '3D C(CO)NH'
   _Sample_label        $sample_1

save_


save_3D_HCCH-TOCSY_7
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '3D HCCH-TOCSY'
   _Sample_label        $sample_1

save_


save_3D_1H-15N_NOESY_8
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '3D 1H-15N NOESY'
   _Sample_label        $sample_1

save_


save_3D_1H-13C_NOESY_9
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '3D 1H-13C NOESY'
   _Sample_label        $sample_1

save_


save_3D_1H-13C_NOESY_10
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '3D 1H-13C NOESY'
   _Sample_label        $sample_2

save_


save_TROSY-HSQC_11
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name      TROSY-HSQC
   _Sample_label        $sample_3

save_


save_TROSY-HSQC_12
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name      TROSY-HSQC
   _Sample_label        $sample_3

save_


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

save_sample_conditions_1
   _Saveframe_category   sample_conditions

   _Details              .

   loop_
      _Variable_type
      _Variable_value
      _Variable_value_error
      _Variable_value_units

      'ionic strength'   0.3 . M   
       pH                6.5 . 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

      DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 
      DSS H  1 'methyl protons' ppm 0 external direct   . . . 1           
      DSS N 15 'methyl protons' ppm 0 external 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_assigned_chem_shift_list_1
   _Saveframe_category               assigned_chemical_shifts

   _Details                          .

   loop_
      _Experiment_label

      '3D CBCA(CO)NH'   
      '3D HNCO'         
      '3D H(CCO)NH'     
      '3D C(CO)NH'      
      '3D HCCH-TOCSY'   
      '3D 1H-13C NOESY' 

   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        BSU15050
   _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  3  3 ILE HA   H   4.504 0.003 1 
        2  3  3 ILE HB   H   1.742 0.008 1 
        3  3  3 ILE HD1  H   0.654 0.001 2 
        4  3  3 ILE HG12 H   1.484 0.014 2 
        5  3  3 ILE HG13 H   1.484 0.014 2 
        6  3  3 ILE HG2  H   0.516 0.006 2 
        7  3  3 ILE CA   C  59.998 0.037 1 
        8  3  3 ILE CD1  C  14.098 0.066 1 
        9  3  3 ILE CG2  C  15.706 0.050 1 
       10  4  4 TYR HA   H   5.468 0.016 1 
       11  4  4 TYR HB2  H   2.465 0.026 2 
       12  4  4 TYR HB3  H   2.465 0.026 2 
       13  4  4 TYR HD1  H   6.596 0.005 3 
       14  4  4 TYR HD2  H   6.596 0.005 3 
       15  4  4 TYR HE1  H   6.473 0.003 3 
       16  4  4 TYR HE2  H   6.473 0.003 3 
       17  4  4 TYR C    C 175.217 0.000 1 
       18  4  4 TYR CA   C  55.557 0.038 1 
       19  4  4 TYR CB   C  42.803 0.086 1 
       20  4  4 TYR CD1  C 133.520 0.032 3 
       21  4  4 TYR CE1  C 116.967 0.009 3 
       22  5  5 ALA H    H   8.346 0.006 1 
       23  5  5 ALA HA   H   5.059 0.018 1 
       24  5  5 ALA HB   H   1.220 0.008 2 
       25  5  5 ALA C    C 178.046 0.000 1 
       26  5  5 ALA CA   C  50.850 0.063 1 
       27  5  5 ALA CB   C  19.091 0.050 1 
       28  5  5 ALA N    N 120.574 0.048 1 
       29  6  6 SER H    H   9.418 0.007 1 
       30  6  6 SER HA   H   4.729 0.013 1 
       31  6  6 SER HB2  H   3.759 0.019 2 
       32  6  6 SER HB3  H   3.890 0.008 2 
       33  6  6 SER C    C 174.434 0.000 1 
       34  6  6 SER CA   C  58.257 0.118 1 
       35  6  6 SER CB   C  64.521 0.121 1 
       36  6  6 SER N    N 119.626 0.060 1 
       37  7  7 SER H    H   7.472 0.002 1 
       38  7  7 SER HA   H   4.490 0.007 1 
       39  7  7 SER HB2  H   3.784 0.013 2 
       40  7  7 SER HB3  H   3.784 0.013 2 
       41  7  7 SER C    C 171.907 0.000 1 
       42  7  7 SER CA   C  58.535 0.049 1 
       43  7  7 SER CB   C  64.127 0.033 1 
       44  7  7 SER N    N 114.027 0.057 1 
       45  8  8 VAL H    H   8.483 0.007 1 
       46  8  8 VAL HA   H   4.675 0.015 1 
       47  8  8 VAL HB   H   1.896 0.014 1 
       48  8  8 VAL HG1  H   0.765 0.009 2 
       49  8  8 VAL HG2  H   0.795 0.011 2 
       50  8  8 VAL C    C 175.371 0.000 1 
       51  8  8 VAL CA   C  61.486 0.051 1 
       52  8  8 VAL CB   C  34.894 0.061 1 
       53  8  8 VAL CG1  C  20.076 0.076 2 
       54  8  8 VAL CG2  C  21.468 0.041 2 
       55  8  8 VAL N    N 122.369 0.024 1 
       56  9  9 VAL H    H   8.150 0.004 1 
       57  9  9 VAL HA   H   3.949 0.005 1 
       58  9  9 VAL HB   H   1.751 0.005 1 
       59  9  9 VAL HG1  H   1.013 0.016 2 
       60  9  9 VAL HG2  H   0.847 0.011 2 
       61  9  9 VAL C    C 176.080 0.000 1 
       62  9  9 VAL CA   C  62.717 0.073 1 
       63  9  9 VAL CB   C  32.966 0.052 1 
       64  9  9 VAL N    N 127.144 0.033 1 
       65 10 10 GLU H    H   8.584 0.005 1 
       66 10 10 GLU HA   H   3.908 0.010 1 
       67 10 10 GLU HB2  H   1.996 0.006 2 
       68 10 10 GLU HB3  H   1.996 0.006 2 
       69 10 10 GLU HG2  H   2.331 0.009 2 
       70 10 10 GLU HG3  H   2.331 0.009 2 
       71 10 10 GLU C    C 176.359 0.000 1 
       72 10 10 GLU CA   C  58.087 0.043 1 
       73 10 10 GLU CB   C  29.799 0.211 1 
       74 10 10 GLU CG   C  36.111 0.073 1 
       75 10 10 GLU N    N 125.041 0.025 1 
       76 11 11 ASN H    H   8.492 0.005 1 
       77 11 11 ASN HA   H   4.495 0.007 1 
       78 11 11 ASN HB2  H   2.939 0.012 2 
       79 11 11 ASN HB3  H   2.939 0.012 2 
       80 11 11 ASN HD21 H   6.831 0.005 2 
       81 11 11 ASN HD22 H   7.575 0.010 2 
       82 11 11 ASN C    C 173.887 0.000 1 
       83 11 11 ASN CA   C  53.677 0.034 1 
       84 11 11 ASN CB   C  37.301 0.050 1 
       85 11 11 ASN N    N 114.026 0.050 1 
       86 11 11 ASN ND2  N 112.406 0.005 1 
       87 12 12 MET H    H   7.162 0.005 1 
       88 12 12 MET HA   H   5.167 0.004 1 
       89 12 12 MET HB2  H   1.831 0.010 2 
       90 12 12 MET HB3  H   1.831 0.010 2 
       91 12 12 MET CA   C  52.703 0.036 1 
       92 12 12 MET CB   C  32.817 0.154 1 
       93 12 12 MET N    N 116.803 0.030 1 
       94 13 13 PRO HA   H   4.286 0.010 1 
       95 13 13 PRO HB2  H   1.746 0.006 2 
       96 13 13 PRO HB3  H   2.670 0.003 2 
       97 13 13 PRO HD2  H   3.392 0.010 2 
       98 13 13 PRO HD3  H   3.805 0.013 2 
       99 13 13 PRO HG2  H   1.790 0.014 2 
      100 13 13 PRO HG3  H   1.790 0.014 2 
      101 13 13 PRO C    C 176.153 0.000 1 
      102 13 13 PRO CA   C  65.451 0.104 1 
      103 13 13 PRO CB   C  33.753 0.049 1 
      104 13 13 PRO CD   C  51.017 0.039 1 
      105 14 14 ALA H    H   8.059 0.008 1 
      106 14 14 ALA HA   H   3.981 0.013 1 
      107 14 14 ALA HB   H   1.194 0.004 2 
      108 14 14 ALA C    C 177.591 0.000 1 
      109 14 14 ALA CA   C  53.511 0.042 1 
      110 14 14 ALA CB   C  19.785 0.053 1 
      111 14 14 ALA N    N 114.729 0.053 1 
      112 15 15 LYS H    H   7.585 0.006 1 
      113 15 15 LYS HA   H   4.033 0.009 1 
      114 15 15 LYS HB2  H   2.072 0.008 2 
      115 15 15 LYS HB3  H   1.951 0.014 2 
      116 15 15 LYS HD2  H   1.768 0.000 2 
      117 15 15 LYS HD3  H   1.768 0.000 2 
      118 15 15 LYS HE2  H   2.978 0.000 2 
      119 15 15 LYS HE3  H   2.978 0.000 2 
      120 15 15 LYS HG2  H   1.377 0.005 2 
      121 15 15 LYS HG3  H   1.377 0.005 2 
      122 15 15 LYS C    C 177.274 0.000 1 
      123 15 15 LYS CA   C  57.835 0.028 1 
      124 15 15 LYS CB   C  30.515 0.045 1 
      125 15 15 LYS CD   C  28.472 0.010 1 
      126 15 15 LYS CG   C  24.049 0.000 1 
      127 15 15 LYS N    N 121.778 0.016 1 
      128 16 16 GLY H    H   9.685 0.009 1 
      129 16 16 GLY HA2  H   3.737 0.007 2 
      130 16 16 GLY HA3  H   4.344 0.010 2 
      131 16 16 GLY C    C 173.925 0.000 1 
      132 16 16 GLY CA   C  45.283 0.031 1 
      133 16 16 GLY N    N 118.279 0.016 1 
      134 17 17 LYS H    H   8.330 0.009 1 
      135 17 17 LYS HA   H   4.525 0.009 1 
      136 17 17 LYS HB2  H   1.676 0.009 2 
      137 17 17 LYS HB3  H   1.676 0.009 2 
      138 17 17 LYS HD2  H   2.144 0.010 2 
      139 17 17 LYS HD3  H   2.434 0.008 2 
      140 17 17 LYS HE2  H   2.664 0.003 2 
      141 17 17 LYS HE3  H   2.664 0.003 2 
      142 17 17 LYS HG2  H   1.372 0.000 2 
      143 17 17 LYS HG3  H   1.372 0.000 2 
      144 17 17 LYS C    C 175.290 0.000 1 
      145 17 17 LYS CA   C  57.016 0.042 1 
      146 17 17 LYS CB   C  35.544 0.055 1 
      147 17 17 LYS CD   C  28.824 0.047 1 
      148 17 17 LYS CG   C  24.974 0.000 1 
      149 17 17 LYS N    N 119.741 0.047 1 
      150 18 18 ILE H    H   8.266 0.011 1 
      151 18 18 ILE HA   H   4.205 0.009 1 
      152 18 18 ILE HB   H   1.606 0.005 1 
      153 18 18 ILE HD1  H   0.704 0.004 2 
      154 18 18 ILE HG12 H   1.221 0.010 2 
      155 18 18 ILE HG13 H   1.282 0.013 2 
      156 18 18 ILE HG2  H   0.806 0.012 2 
      157 18 18 ILE C    C 173.354 0.000 1 
      158 18 18 ILE CA   C  58.320 0.053 1 
      159 18 18 ILE CB   C  39.176 0.050 1 
      160 18 18 ILE CD1  C  12.045 0.039 1 
      161 18 18 ILE CG1  C  27.685 0.054 1 
      162 18 18 ILE CG2  C  16.913 0.175 1 
      163 18 18 ILE N    N 119.872 0.044 1 
      164 19 19 GLU H    H   9.005 0.004 1 
      165 19 19 GLU HA   H   4.572 0.006 1 
      166 19 19 GLU HB2  H   1.702 0.010 2 
      167 19 19 GLU HB3  H   2.001 0.020 2 
      168 19 19 GLU HG2  H   2.088 0.008 2 
      169 19 19 GLU HG3  H   2.168 0.009 2 
      170 19 19 GLU C    C 175.997 0.000 1 
      171 19 19 GLU CA   C  53.379 0.030 1 
      172 19 19 GLU CB   C  32.197 0.061 1 
      173 19 19 GLU CG   C  35.389 0.056 1 
      174 19 19 GLU N    N 126.354 0.036 1 
      175 20 20 VAL H    H   8.731 0.007 1 
      176 20 20 VAL HA   H   3.222 0.007 1 
      177 20 20 VAL HB   H   1.930 0.005 1 
      178 20 20 VAL HG1  H   0.961 0.006 2 
      179 20 20 VAL HG2  H   0.993 0.007 2 
      180 20 20 VAL C    C 178.271 0.000 1 
      181 20 20 VAL CA   C  65.837 0.045 1 
      182 20 20 VAL CB   C  31.208 0.049 1 
      183 20 20 VAL CG1  C  21.255 0.098 2 
      184 20 20 VAL CG2  C  23.043 0.050 2 
      185 20 20 VAL N    N 121.188 0.029 1 
      186 21 21 GLY H    H   9.255 0.009 1 
      187 21 21 GLY HA2  H   3.803 0.013 2 
      188 21 21 GLY HA3  H   4.604 0.006 2 
      189 21 21 GLY C    C 174.845 0.000 1 
      190 21 21 GLY CA   C  44.725 0.030 1 
      191 21 21 GLY N    N 116.966 0.011 1 
      192 22 22 ASP H    H   8.323 0.006 1 
      193 22 22 ASP HA   H   4.619 0.007 1 
      194 22 22 ASP HB2  H   2.311 0.008 2 
      195 22 22 ASP HB3  H   2.695 0.013 2 
      196 22 22 ASP C    C 174.612 0.000 1 
      197 22 22 ASP CA   C  55.973 0.145 1 
      198 22 22 ASP CB   C  41.336 0.148 1 
      199 22 22 ASP N    N 123.175 0.029 1 
      200 23 23 LYS H    H   8.243 0.010 1 
      201 23 23 LYS HA   H   4.658 0.014 1 
      202 23 23 LYS HB3  H   1.777 0.000 2 
      203 23 23 LYS C    C 176.420 0.000 1 
      204 23 23 LYS CA   C  53.931 0.109 1 
      205 23 23 LYS CB   C  35.556 0.085 1 
      206 23 23 LYS CD   C  29.890 0.000 1 
      207 23 23 LYS CG   C  24.749 0.000 1 
      208 23 23 LYS N    N 122.047 0.039 1 
      209 24 24 ILE H    H   8.904 0.005 1 
      210 24 24 ILE HA   H   4.244 0.012 1 
      211 24 24 ILE HB   H   1.647 0.007 1 
      212 24 24 ILE HD1  H   0.579 0.007 2 
      213 24 24 ILE HG12 H   1.163 0.011 2 
      214 24 24 ILE HG13 H   1.163 0.011 2 
      215 24 24 ILE HG2  H   0.699 0.006 2 
      216 24 24 ILE C    C 174.935 0.000 1 
      217 24 24 ILE CA   C  60.303 0.043 1 
      218 24 24 ILE CB   C  36.683 0.089 1 
      219 24 24 ILE CD1  C  12.006 0.026 1 
      220 24 24 ILE CG1  C  28.632 0.129 1 
      221 24 24 ILE CG2  C  19.079 0.090 1 
      222 24 24 ILE N    N 126.969 0.028 1 
      223 25 25 ILE H    H   9.058 0.006 1 
      224 25 25 ILE HA   H   3.986 0.021 1 
      225 25 25 ILE HB   H   1.600 0.015 1 
      226 25 25 ILE HD1  H   0.713 0.029 2 
      227 25 25 ILE HG12 H   1.084 0.017 2 
      228 25 25 ILE HG13 H   1.373 0.010 2 
      229 25 25 ILE HG2  H   0.851 0.006 2 
      230 25 25 ILE C    C 176.484 0.000 1 
      231 25 25 ILE CA   C  62.549 0.129 1 
      232 25 25 ILE CB   C  38.847 0.160 1 
      233 25 25 ILE CD1  C  12.250 0.351 1 
      234 25 25 ILE CG1  C  27.566 0.131 1 
      235 25 25 ILE CG2  C  17.495 0.079 1 
      236 25 25 ILE N    N 127.431 0.053 1 
      237 26 26 SER H    H   7.698 0.009 1 
      238 26 26 SER HA   H   5.189 0.012 1 
      239 26 26 SER HB2  H   3.405 0.008 2 
      240 26 26 SER HB3  H   3.748 0.011 2 
      241 26 26 SER C    C 172.501 0.000 1 
      242 26 26 SER CA   C  56.613 0.082 1 
      243 26 26 SER CB   C  66.135 0.058 1 
      244 26 26 SER N    N 109.669 0.050 1 
      245 27 27 ALA H    H   8.714 0.003 1 
      246 27 27 ALA HA   H   5.285 0.007 1 
      247 27 27 ALA HB   H   1.108 0.009 2 
      248 27 27 ALA C    C 176.493 0.000 1 
      249 27 27 ALA CA   C  50.746 0.050 1 
      250 27 27 ALA CB   C  22.168 0.054 1 
      251 27 27 ALA N    N 120.303 0.047 1 
      252 28 28 ASP H    H  10.042 0.007 1 
      253 28 28 ASP HA   H   4.508 0.006 1 
      254 28 28 ASP HB2  H   2.714 0.006 2 
      255 28 28 ASP HB3  H   3.103 0.017 2 
      256 28 28 ASP C    C 175.538 0.000 1 
      257 28 28 ASP CA   C  55.591 0.049 1 
      258 28 28 ASP CB   C  39.435 0.062 1 
      259 28 28 ASP N    N 125.411 0.031 1 
      260 29 29 GLY H    H   8.642 0.008 1 
      261 29 29 GLY HA2  H   3.569 0.011 2 
      262 29 29 GLY HA3  H   4.133 0.005 2 
      263 29 29 GLY C    C 173.570 0.000 1 
      264 29 29 GLY CA   C  45.360 0.051 1 
      265 29 29 GLY N    N 102.539 0.048 1 
      266 30 30 LYS H    H   7.741 0.008 1 
      267 30 30 LYS HA   H   4.446 0.005 1 
      268 30 30 LYS HB2  H   1.524 0.007 2 
      269 30 30 LYS HB3  H   1.560 0.010 2 
      270 30 30 LYS HE2  H   2.731 0.000 2 
      271 30 30 LYS HE3  H   2.731 0.000 2 
      272 30 30 LYS HG2  H   0.891 0.007 2 
      273 30 30 LYS HG3  H   1.142 0.002 2 
      274 30 30 LYS CA   C  54.703 0.123 1 
      275 30 30 LYS CB   C  34.348 0.030 1 
      276 30 30 LYS CG   C  24.663 0.031 1 
      277 30 30 LYS N    N 121.777 0.024 1 
      278 31 31 ASN HA   H   4.835 0.006 1 
      279 31 31 ASN HB2  H   2.625 0.012 2 
      280 31 31 ASN HB3  H   2.625 0.012 2 
      281 31 31 ASN HD21 H   6.787 0.000 2 
      282 31 31 ASN HD22 H   7.484 0.001 2 
      283 31 31 ASN C    C 174.607 0.000 1 
      284 31 31 ASN CA   C  53.056 0.107 1 
      285 31 31 ASN CB   C  39.022 0.037 1 
      286 31 31 ASN ND2  N 111.444 0.031 1 
      287 32 32 TYR H    H   7.900 0.003 1 
      288 32 32 TYR HA   H   4.488 0.003 1 
      289 32 32 TYR HB2  H   2.395 0.004 2 
      290 32 32 TYR HB3  H   2.723 0.019 2 
      291 32 32 TYR HD1  H   6.974 0.004 3 
      292 32 32 TYR HD2  H   6.974 0.004 3 
      293 32 32 TYR HE1  H   6.551 0.006 3 
      294 32 32 TYR HE2  H   6.551 0.006 3 
      295 32 32 TYR CA   C  58.447 0.031 1 
      296 32 32 TYR CB   C  42.430 0.041 1 
      297 32 32 TYR CD1  C 133.152 0.027 3 
      298 32 32 TYR CE1  C 117.493 0.016 3 
      299 32 32 TYR N    N 120.116 0.042 1 
      300 34 34 SER HA   H   4.776 0.006 1 
      301 34 34 SER HB2  H   3.900 0.006 2 
      302 34 34 SER HB3  H   4.099 0.006 2 
      303 34 34 SER C    C 174.586 0.000 1 
      304 34 34 SER CA   C  55.632 0.048 1 
      305 34 34 SER CB   C  64.905 0.101 1 
      306 35 35 ALA H    H   8.928 0.006 1 
      307 35 35 ALA HA   H   3.706 0.009 1 
      308 35 35 ALA HB   H   1.284 0.013 2 
      309 35 35 ALA C    C 178.124 0.000 1 
      310 35 35 ALA CA   C  55.445 0.081 1 
      311 35 35 ALA CB   C  18.515 0.053 1 
      312 35 35 ALA N    N 129.133 0.030 1 
      313 36 36 GLU H    H   8.868 0.005 1 
      314 36 36 GLU HA   H   3.849 0.017 1 
      315 36 36 GLU HB2  H   1.986 0.008 2 
      316 36 36 GLU HB3  H   1.986 0.008 2 
      317 36 36 GLU HG2  H   2.154 0.017 2 
      318 36 36 GLU HG3  H   2.327 0.014 2 
      319 36 36 GLU C    C 178.703 0.000 1 
      320 36 36 GLU CA   C  60.507 0.113 1 
      321 36 36 GLU CB   C  28.879 0.047 1 
      322 36 36 GLU CG   C  37.354 0.073 1 
      323 36 36 GLU N    N 116.594 0.048 1 
      324 37 37 LYS H    H   7.430 0.006 1 
      325 37 37 LYS HA   H   4.221 0.008 1 
      326 37 37 LYS HB2  H   2.094 0.013 2 
      327 37 37 LYS HB3  H   2.192 0.008 2 
      328 37 37 LYS HD2  H   1.835 0.008 2 
      329 37 37 LYS HD3  H   1.835 0.008 2 
      330 37 37 LYS HE2  H   3.042 0.005 2 
      331 37 37 LYS HE3  H   3.042 0.005 2 
      332 37 37 LYS HG2  H   1.584 0.006 2 
      333 37 37 LYS HG3  H   1.735 0.009 2 
      334 37 37 LYS C    C 179.335 0.000 1 
      335 37 37 LYS CA   C  58.256 0.039 1 
      336 37 37 LYS CB   C  32.330 0.060 1 
      337 37 37 LYS CD   C  28.545 0.131 1 
      338 37 37 LYS CG   C  25.375 0.129 1 
      339 37 37 LYS N    N 117.651 0.023 1 
      340 38 38 LEU H    H   7.460 0.010 1 
      341 38 38 LEU HA   H   3.428 0.010 1 
      342 38 38 LEU HB2  H   0.903 0.007 2 
      343 38 38 LEU HB3  H   1.731 0.009 2 
      344 38 38 LEU HD1  H   0.647 0.009 2 
      345 38 38 LEU HD2  H   0.407 0.006 2 
      346 38 38 LEU HG   H   1.183 0.007 1 
      347 38 38 LEU C    C 178.033 0.000 1 
      348 38 38 LEU CA   C  57.826 0.058 1 
      349 38 38 LEU CB   C  40.701 0.045 1 
      350 38 38 LEU CD1  C  27.193 0.058 2 
      351 38 38 LEU CD2  C  23.553 0.056 2 
      352 38 38 LEU CG   C  27.069 0.111 1 
      353 38 38 LEU N    N 122.740 0.014 1 
      354 39 39 ILE H    H   8.698 0.006 1 
      355 39 39 ILE C    C 179.082 0.000 1 
      356 39 39 ILE CA   C  64.530 0.340 1 
      357 39 39 ILE CB   C  37.070 0.062 1 
      358 39 39 ILE N    N 121.141 0.039 1 
      359 40 40 ASP H    H   8.075 0.008 1 
      360 40 40 ASP HA   H   4.321 0.018 1 
      361 40 40 ASP HB2  H   2.683 0.009 2 
      362 40 40 ASP HB3  H   2.822 0.009 2 
      363 40 40 ASP C    C 178.347 0.000 1 
      364 40 40 ASP CA   C  57.604 0.118 1 
      365 40 40 ASP CB   C  40.589 0.052 1 
      366 40 40 ASP N    N 121.678 0.033 1 
      367 41 41 TYR H    H   7.594 0.006 1 
      368 41 41 TYR HA   H   4.347 0.006 1 
      369 41 41 TYR HB2  H   3.017 0.014 2 
      370 41 41 TYR HB3  H   3.248 0.011 2 
      371 41 41 TYR HD1  H   6.896 0.039 3 
      372 41 41 TYR HD2  H   6.896 0.039 3 
      373 41 41 TYR HE1  H   6.621 0.050 3 
      374 41 41 TYR HE2  H   6.621 0.050 3 
      375 41 41 TYR C    C 179.206 0.000 1 
      376 41 41 TYR CA   C  61.483 0.052 1 
      377 41 41 TYR CB   C  38.165 0.056 1 
      378 41 41 TYR CD1  C 132.812 0.020 3 
      379 41 41 TYR CE1  C 117.270 0.017 3 
      380 41 41 TYR N    N 120.220 0.020 1 
      381 42 42 ILE H    H   8.530 0.012 1 
      382 42 42 ILE HA   H   3.079 0.011 1 
      383 42 42 ILE HB   H   1.916 0.033 1 
      384 42 42 ILE HD1  H   0.700 0.009 2 
      385 42 42 ILE HG12 H   0.931 0.010 2 
      386 42 42 ILE HG13 H   1.793 0.009 2 
      387 42 42 ILE HG2  H   0.937 0.007 2 
      388 42 42 ILE C    C 177.268 0.000 1 
      389 42 42 ILE CA   C  66.047 0.038 1 
      390 42 42 ILE CB   C  37.553 0.146 1 
      391 42 42 ILE CD1  C  12.404 0.062 1 
      392 42 42 ILE CG1  C  29.451 0.104 1 
      393 42 42 ILE CG2  C  18.003 0.064 1 
      394 42 42 ILE N    N 121.431 0.026 1 
      395 43 43 SER H    H   8.484 0.008 1 
      396 43 43 SER HA   H   4.464 0.011 1 
      397 43 43 SER HB2  H   4.084 0.006 2 
      398 43 43 SER HB3  H   4.084 0.006 2 
      399 43 43 SER C    C 174.017 0.000 1 
      400 43 43 SER CA   C  60.572 0.063 1 
      401 43 43 SER CB   C  63.516 0.098 1 
      402 43 43 SER N    N 111.649 0.012 1 
      403 44 44 SER H    H   7.514 0.004 1 
      404 44 44 SER HA   H   4.442 0.007 1 
      405 44 44 SER HB2  H   3.998 0.022 2 
      406 44 44 SER HB3  H   3.998 0.022 2 
      407 44 44 SER C    C 174.358 0.000 1 
      408 44 44 SER CA   C  59.366 0.069 1 
      409 44 44 SER CB   C  63.861 0.090 1 
      410 44 44 SER N    N 116.219 0.017 1 
      411 45 45 LYS H    H   7.331 0.012 1 
      412 45 45 LYS HA   H   4.310 0.006 1 
      413 45 45 LYS HB2  H   1.956 0.008 2 
      414 45 45 LYS HB3  H   1.956 0.008 2 
      415 45 45 LYS HG2  H   1.057 0.013 2 
      416 45 45 LYS HG3  H   1.233 0.017 2 
      417 45 45 LYS C    C 174.054 0.000 1 
      418 45 45 LYS CA   C  54.917 0.049 1 
      419 45 45 LYS CB   C  33.354 0.043 1 
      420 45 45 LYS CG   C  25.237 0.043 1 
      421 45 45 LYS N    N 123.605 0.019 1 
      422 46 46 LYS H    H   8.733 0.008 1 
      423 46 46 LYS HA   H   4.488 0.015 1 
      424 46 46 LYS HB2  H   1.649 0.016 2 
      425 46 46 LYS HB3  H   1.738 0.012 2 
      426 46 46 LYS HE2  H   2.982 0.006 2 
      427 46 46 LYS HE3  H   2.982 0.006 2 
      428 46 46 LYS HG2  H   1.369 0.007 2 
      429 46 46 LYS HG3  H   1.682 0.004 2 
      430 46 46 LYS C    C 175.988 0.000 1 
      431 46 46 LYS CA   C  53.637 0.056 1 
      432 46 46 LYS CB   C  35.214 0.061 1 
      433 46 46 LYS CD   C  28.815 0.000 1 
      434 46 46 LYS CE   C  42.343 0.000 1 
      435 46 46 LYS CG   C  24.246 0.106 1 
      436 46 46 LYS N    N 118.118 0.034 1 
      437 47 47 ALA H    H   8.494 0.004 1 
      438 47 47 ALA HA   H   3.431 0.007 1 
      439 47 47 ALA HB   H   1.261 0.008 2 
      440 47 47 ALA C    C 178.233 0.000 1 
      441 47 47 ALA CA   C  53.804 0.029 1 
      442 47 47 ALA CB   C  17.591 0.085 1 
      443 47 47 ALA N    N 121.218 0.021 1 
      444 48 48 GLY H    H   8.312 0.007 1 
      445 48 48 GLY HA2  H   3.402 0.008 2 
      446 48 48 GLY HA3  H   4.447 0.007 2 
      447 48 48 GLY C    C 174.611 0.000 1 
      448 48 48 GLY CA   C  45.176 0.047 1 
      449 48 48 GLY N    N 111.610 0.029 1 
      450 49 49 ASP H    H   8.170 0.006 1 
      451 49 49 ASP HA   H   4.693 0.007 1 
      452 49 49 ASP HB2  H   2.640 0.006 2 
      453 49 49 ASP HB3  H   3.064 0.008 2 
      454 49 49 ASP C    C 174.447 0.000 1 
      455 49 49 ASP CA   C  54.590 0.057 1 
      456 49 49 ASP CB   C  41.570 0.039 1 
      457 49 49 ASP N    N 121.749 0.054 1 
      458 50 50 LYS H    H   8.475 0.004 1 
      459 50 50 LYS HA   H   5.413 0.008 1 
      460 50 50 LYS HB2  H   1.530 0.010 2 
      461 50 50 LYS HB3  H   1.530 0.010 2 
      462 50 50 LYS HD2  H   1.523 0.003 2 
      463 50 50 LYS HD3  H   1.523 0.003 2 
      464 50 50 LYS HE2  H   2.908 0.011 2 
      465 50 50 LYS HE3  H   2.908 0.011 2 
      466 50 50 LYS HG2  H   1.387 0.005 2 
      467 50 50 LYS HG3  H   1.387 0.005 2 
      468 50 50 LYS C    C 176.585 0.000 1 
      469 50 50 LYS CA   C  54.832 0.049 1 
      470 50 50 LYS CB   C  35.459 0.064 1 
      471 50 50 LYS CD   C  29.361 0.078 1 
      472 50 50 LYS CG   C  25.153 0.111 1 
      473 50 50 LYS N    N 118.095 0.055 1 
      474 51 51 VAL H    H   8.859 0.002 1 
      475 51 51 VAL HA   H   4.945 0.011 1 
      476 51 51 VAL HB   H   1.750 0.011 1 
      477 51 51 VAL HG1  H   0.871 0.013 2 
      478 51 51 VAL HG2  H   0.920 0.008 2 
      479 51 51 VAL C    C 173.557 0.000 1 
      480 51 51 VAL CA   C  59.846 0.058 1 
      481 51 51 VAL CB   C  35.974 0.081 1 
      482 51 51 VAL CG1  C  20.674 0.167 2 
      483 51 51 VAL CG2  C  21.096 0.073 2 
      484 51 51 VAL N    N 118.538 0.016 1 
      485 52 52 THR H    H   9.148 0.009 1 
      486 52 52 THR HA   H   5.143 0.007 1 
      487 52 52 THR HB   H   4.043 0.008 1 
      488 52 52 THR HG2  H   1.075 0.009 2 
      489 52 52 THR C    C 174.517 0.000 1 
      490 52 52 THR CA   C  61.804 0.117 1 
      491 52 52 THR CB   C  69.908 0.065 1 
      492 52 52 THR CG2  C  21.266 0.097 1 
      493 52 52 THR N    N 123.639 0.045 1 
      494 53 53 LEU H    H   9.604 0.007 1 
      495 53 53 LEU HA   H   5.323 0.010 1 
      496 53 53 LEU HB2  H   1.334 0.007 2 
      497 53 53 LEU HB3  H   1.686 0.027 2 
      498 53 53 LEU HD1  H   0.778 0.013 2 
      499 53 53 LEU C    C 175.264 0.000 1 
      500 53 53 LEU CA   C  53.191 0.035 1 
      501 53 53 LEU CB   C  44.064 0.058 1 
      502 53 53 LEU CD1  C  23.913 0.055 2 
      503 53 53 LEU CG   C  25.863 0.000 1 
      504 53 53 LEU N    N 129.482 0.042 1 
      505 54 54 LYS H    H   8.180 0.013 1 
      506 54 54 LYS HA   H   5.130 0.006 1 
      507 54 54 LYS HB2  H   1.544 0.014 2 
      508 54 54 LYS HB3  H   1.910 0.006 2 
      509 54 54 LYS HG2  H   1.145 0.007 2 
      510 54 54 LYS HG3  H   1.344 0.009 2 
      511 54 54 LYS C    C 175.374 0.000 1 
      512 54 54 LYS CA   C  55.762 0.081 1 
      513 54 54 LYS CB   C  33.611 0.077 1 
      514 54 54 LYS CD   C  29.226 0.000 1 
      515 54 54 LYS CE   C  41.639 0.000 1 
      516 54 54 LYS CG   C  25.528 0.058 1 
      517 54 54 LYS N    N 123.252 0.022 1 
      518 55 55 ILE H    H   9.178 0.010 1 
      519 55 55 ILE HA   H   5.517 0.009 1 
      520 55 55 ILE HB   H   1.813 0.006 1 
      521 55 55 ILE HD1  H   0.762 0.006 2 
      522 55 55 ILE HG12 H   0.994 0.005 2 
      523 55 55 ILE HG13 H   1.267 0.012 2 
      524 55 55 ILE HG2  H   0.795 0.010 2 
      525 55 55 ILE C    C 174.293 0.000 1 
      526 55 55 ILE CA   C  58.240 0.063 1 
      527 55 55 ILE CB   C  42.545 0.022 1 
      528 55 55 ILE CD1  C  14.927 0.103 1 
      529 55 55 ILE CG1  C  27.153 0.072 1 
      530 55 55 ILE CG2  C  18.853 0.091 1 
      531 55 55 ILE N    N 122.579 0.021 1 
      532 56 56 GLU H    H   9.275 0.003 1 
      533 56 56 GLU HA   H   5.088 0.003 1 
      534 56 56 GLU HB2  H   1.888 0.014 2 
      535 56 56 GLU HB3  H   1.888 0.014 2 
      536 56 56 GLU HG2  H   1.966 0.005 2 
      537 56 56 GLU HG3  H   1.966 0.005 2 
      538 56 56 GLU C    C 174.865 0.000 1 
      539 56 56 GLU CA   C  55.030 0.061 1 
      540 56 56 GLU CB   C  33.947 0.020 1 
      541 56 56 GLU CG   C  37.009 0.101 1 
      542 56 56 GLU N    N 121.671 0.041 1 
      543 57 57 ARG H    H   8.824 0.006 1 
      544 57 57 ARG HA   H   4.625 0.006 1 
      545 57 57 ARG HB2  H   1.483 0.002 2 
      546 57 57 ARG HB3  H   1.775 0.009 2 
      547 57 57 ARG HD2  H   2.950 0.017 2 
      548 57 57 ARG HD3  H   3.291 0.003 2 
      549 57 57 ARG HE   H   9.294 0.004 1 
      550 57 57 ARG HG2  H   1.433 0.026 2 
      551 57 57 ARG HG3  H   1.327 0.000 2 
      552 57 57 ARG C    C 175.855 0.000 1 
      553 57 57 ARG CA   C  55.217 0.057 1 
      554 57 57 ARG CB   C  33.369 0.085 1 
      555 57 57 ARG CD   C  43.820 0.047 1 
      556 57 57 ARG CG   C  25.227 0.188 1 
      557 57 57 ARG N    N 128.434 0.027 1 
      558 57 57 ARG NE   N  84.978 0.016 1 
      559 58 58 GLU H    H   9.744 0.011 1 
      560 58 58 GLU HA   H   3.874 0.011 1 
      561 58 58 GLU HG2  H   2.232 0.019 2 
      562 58 58 GLU HG3  H   2.232 0.019 2 
      563 58 58 GLU C    C 175.228 0.000 1 
      564 58 58 GLU CA   C  57.839 0.072 1 
      565 58 58 GLU CB   C  27.708 0.011 1 
      566 58 58 GLU CG   C  36.981 0.141 1 
      567 58 58 GLU N    N 129.278 0.053 1 
      568 59 59 GLU H    H   8.859 0.009 1 
      569 59 59 GLU HA   H   3.780 0.004 1 
      570 59 59 GLU HB2  H   2.232 0.031 2 
      571 59 59 GLU HB3  H   2.340 0.006 2 
      572 59 59 GLU C    C 175.335 0.000 1 
      573 59 59 GLU CA   C  58.149 0.076 1 
      574 59 59 GLU CB   C  27.737 0.055 1 
      575 59 59 GLU CG   C  37.417 0.000 1 
      576 59 59 GLU N    N 109.096 0.049 1 
      577 60 60 LYS H    H   7.868 0.005 1 
      578 60 60 LYS HA   H   4.672 0.004 1 
      579 60 60 LYS HB2  H   1.836 0.007 2 
      580 60 60 LYS HB3  H   1.836 0.007 2 
      581 60 60 LYS HG2  H   1.462 0.009 2 
      582 60 60 LYS HG3  H   1.506 0.008 2 
      583 60 60 LYS C    C 175.383 0.000 1 
      584 60 60 LYS CA   C  54.914 0.025 1 
      585 60 60 LYS CB   C  34.552 0.030 1 
      586 60 60 LYS CG   C  24.630 0.009 1 
      587 60 60 LYS N    N 120.387 0.101 1 
      588 61 61 GLU H    H   8.555 0.015 1 
      589 61 61 GLU HA   H   5.274 0.007 1 
      590 61 61 GLU HB2  H   1.818 0.003 2 
      591 61 61 GLU HB3  H   1.983 0.007 2 
      592 61 61 GLU HG2  H   1.988 0.004 2 
      593 61 61 GLU C    C 176.936 0.000 1 
      594 61 61 GLU CA   C  55.352 0.092 1 
      595 61 61 GLU CB   C  31.970 0.062 1 
      596 61 61 GLU CG   C  37.033 0.087 1 
      597 61 61 GLU N    N 122.597 0.070 1 
      598 62 62 LYS H    H   9.083 0.008 1 
      599 62 62 LYS HA   H   4.670 0.004 1 
      600 62 62 LYS HB2  H   1.534 0.007 2 
      601 62 62 LYS HB3  H   1.534 0.007 2 
      602 62 62 LYS HE2  H   3.016 0.000 2 
      603 62 62 LYS HE3  H   3.016 0.000 2 
      604 62 62 LYS HG2  H   1.272 0.000 2 
      605 62 62 LYS HG3  H   1.359 0.003 2 
      606 62 62 LYS C    C 174.025 0.000 1 
      607 62 62 LYS CA   C  55.073 0.054 1 
      608 62 62 LYS CB   C  36.065 0.046 1 
      609 62 62 LYS CD   C  28.854 0.000 1 
      610 62 62 LYS CE   C  42.166 0.000 1 
      611 62 62 LYS CG   C  24.240 0.094 1 
      612 62 62 LYS N    N 122.915 0.044 1 
      613 63 63 ARG H    H   8.555 0.005 1 
      614 63 63 ARG HA   H   5.250 0.006 1 
      615 63 63 ARG HB2  H   1.664 0.006 2 
      616 63 63 ARG HB3  H   1.819 0.000 2 
      617 63 63 ARG HD2  H   3.127 0.007 2 
      618 63 63 ARG HD3  H   3.127 0.007 2 
      619 63 63 ARG C    C 175.919 0.000 1 
      620 63 63 ARG CA   C  55.203 0.125 1 
      621 63 63 ARG CB   C  32.122 0.057 1 
      622 63 63 ARG CD   C  43.413 0.000 1 
      623 63 63 ARG CG   C  27.970 0.000 1 
      624 63 63 ARG N    N 122.526 0.062 1 
      625 64 64 VAL H    H   9.092 0.005 1 
      626 64 64 VAL HA   H   4.530 0.009 1 
      627 64 64 VAL HB   H   1.900 0.008 1 
      628 64 64 VAL HG1  H   0.834 0.005 2 
      629 64 64 VAL HG2  H   0.861 0.007 2 
      630 64 64 VAL C    C 173.859 0.000 1 
      631 64 64 VAL CA   C  60.475 0.050 1 
      632 64 64 VAL CB   C  35.653 0.062 1 
      633 64 64 VAL CG1  C  20.358 0.126 2 
      634 64 64 VAL CG2  C  21.538 0.153 2 
      635 64 64 VAL N    N 122.613 0.087 1 
      636 65 65 THR H    H   8.869 0.007 1 
      637 65 65 THR HA   H   5.154 0.006 1 
      638 65 65 THR HB   H   3.869 0.006 1 
      639 65 65 THR HG2  H   1.095 0.008 2 
      640 65 65 THR C    C 173.539 0.000 1 
      641 65 65 THR CA   C  62.280 0.093 1 
      642 65 65 THR CB   C  69.840 0.046 1 
      643 65 65 THR CG2  C  21.855 0.128 1 
      644 65 65 THR N    N 124.225 0.024 1 
      645 66 66 LEU H    H   9.025 0.010 1 
      646 66 66 LEU HA   H   4.852 0.009 1 
      647 66 66 LEU HB2  H   1.210 0.007 2 
      648 66 66 LEU HB3  H   1.526 0.013 2 
      649 66 66 LEU HD1  H   0.739 0.008 2 
      650 66 66 LEU HD2  H   0.742 0.002 2 
      651 66 66 LEU C    C 174.736 0.000 1 
      652 66 66 LEU CA   C  53.001 0.075 1 
      653 66 66 LEU CB   C  45.461 0.049 1 
      654 66 66 LEU CD1  C  25.023 0.075 2 
      655 66 66 LEU CD2  C  27.374 0.075 2 
      656 66 66 LEU CG   C  27.134 0.000 1 
      657 66 66 LEU N    N 126.846 0.054 1 
      658 67 67 THR H    H   8.278 0.011 1 
      659 67 67 THR HA   H   4.802 0.004 1 
      660 67 67 THR HB   H   3.919 0.008 1 
      661 67 67 THR HG2  H   1.114 0.006 2 
      662 67 67 THR C    C 174.222 0.000 1 
      663 67 67 THR CA   C  61.290 0.092 1 
      664 67 67 THR CB   C  69.352 0.050 1 
      665 67 67 THR CG2  C  21.230 0.114 1 
      666 67 67 THR N    N 118.456 0.021 1 
      667 68 68 LEU H    H   8.774 0.007 1 
      668 68 68 LEU HA   H   3.802 0.010 1 
      669 68 68 LEU HB2  H   1.129 0.008 2 
      670 68 68 LEU HB3  H   1.749 0.009 2 
      671 68 68 LEU HD1  H   0.635 0.010 2 
      672 68 68 LEU HD2  H   0.574 0.013 2 
      673 68 68 LEU HG   H   1.269 0.003 1 
      674 68 68 LEU C    C 177.375 0.000 1 
      675 68 68 LEU CA   C  57.738 0.056 1 
      676 68 68 LEU CB   C  43.012 0.063 1 
      677 68 68 LEU CD1  C  24.512 0.142 2 
      678 68 68 LEU CD2  C  26.674 0.061 2 
      679 68 68 LEU CG   C  31.620 0.018 1 
      680 68 68 LEU N    N 126.416 0.017 1 
      681 69 69 LYS H    H   8.318 0.007 1 
      682 69 69 LYS HA   H   4.574 0.006 1 
      683 69 69 LYS HB2  H   1.626 0.008 2 
      684 69 69 LYS HB3  H   1.626 0.008 2 
      685 69 69 LYS HD2  H   1.693 0.003 2 
      686 69 69 LYS HD3  H   1.693 0.003 2 
      687 69 69 LYS HE2  H   3.024 0.006 2 
      688 69 69 LYS HE3  H   3.024 0.006 2 
      689 69 69 LYS HG2  H   1.575 0.007 2 
      690 69 69 LYS HG3  H   1.575 0.007 2 
      691 69 69 LYS C    C 174.373 0.000 1 
      692 69 69 LYS CA   C  54.341 0.038 1 
      693 69 69 LYS CB   C  37.633 0.048 1 
      694 69 69 LYS CD   C  29.734 0.078 1 
      695 69 69 LYS CE   C  42.519 0.000 1 
      696 69 69 LYS CG   C  24.468 0.095 1 
      697 69 69 LYS N    N 121.423 0.028 1 
      698 70 70 GLN H    H   8.634 0.006 1 
      699 70 70 GLN HA   H   4.628 0.009 1 
      700 70 70 GLN HB2  H   1.998 0.012 2 
      701 70 70 GLN HB3  H   1.998 0.012 2 
      702 70 70 GLN HE22 H   7.714 0.004 2 
      703 70 70 GLN HG2  H   2.305 0.012 2 
      704 70 70 GLN HG3  H   2.478 0.008 2 
      705 70 70 GLN C    C 176.097 0.000 1 
      706 70 70 GLN CA   C  56.045 0.094 1 
      707 70 70 GLN CB   C  29.548 0.052 1 
      708 70 70 GLN CG   C  34.145 0.089 1 
      709 70 70 GLN N    N 122.931 0.035 1 
      710 70 70 GLN NE2  N 112.669 0.025 1 
      711 71 71 PHE H    H   8.453 0.002 1 
      712 71 71 PHE HA   H   4.733 0.002 1 
      713 71 71 PHE HB2  H   3.145 0.013 2 
      714 71 71 PHE HB3  H   3.145 0.013 2 
      715 71 71 PHE HD1  H   7.214 0.034 3 
      716 71 71 PHE HD2  H   7.214 0.034 3 
      717 71 71 PHE HE1  H   7.005 0.035 3 
      718 71 71 PHE HE2  H   7.005 0.035 3 
      719 71 71 PHE CA   C  57.116 0.061 1 
      720 71 71 PHE CB   C  38.528 0.039 1 
      721 71 71 PHE CD1  C 131.929 0.021 3 
      722 71 71 PHE CE1  C 133.941 0.000 3 
      723 71 71 PHE N    N 125.811 0.017 1 
      724 72 72 PRO HA   H   4.223 0.013 1 
      725 72 72 PRO HB2  H   1.923 0.010 2 
      726 72 72 PRO HB3  H   2.319 0.005 2 
      727 72 72 PRO HD2  H   3.839 0.007 2 
      728 72 72 PRO HD3  H   4.156 0.005 2 
      729 72 72 PRO C    C 177.526 0.000 1 
      730 72 72 PRO CA   C  64.905 0.049 1 
      731 72 72 PRO CB   C  32.021 0.091 1 
      732 72 72 PRO CD   C  51.015 0.063 1 
      733 72 72 PRO CG   C  27.466 0.000 1 
      734 73 73 ASP H    H   8.662 0.017 1 
      735 73 73 ASP HA   H   4.640 0.004 1 
      736 73 73 ASP HB2  H   2.770 0.010 2 
      737 73 73 ASP HB3  H   2.770 0.010 2 
      738 73 73 ASP C    C 175.691 0.000 1 
      739 73 73 ASP CA   C  54.119 0.036 1 
      740 73 73 ASP CB   C  40.769 0.057 1 
      741 73 73 ASP N    N 113.423 0.025 1 
      742 74 74 GLU H    H   7.191 0.005 1 
      743 74 74 GLU HA   H   4.772 0.011 1 
      744 74 74 GLU HB2  H   1.806 0.007 2 
      745 74 74 GLU HB3  H   1.993 0.008 2 
      746 74 74 GLU CA   C  54.027 0.040 1 
      747 74 74 GLU CB   C  31.547 0.031 1 
      748 74 74 GLU N    N 118.591 0.057 1 
      749 75 75 PRO HA   H   4.437 0.002 1 
      750 75 75 PRO HB2  H   1.939 0.004 2 
      751 75 75 PRO HB3  H   2.284 0.008 2 
      752 75 75 PRO HD2  H   3.398 0.008 2 
      753 75 75 PRO HD3  H   3.710 0.006 2 
      754 75 75 PRO HG2  H   1.939 0.008 2 
      755 75 75 PRO HG3  H   1.939 0.008 2 
      756 75 75 PRO C    C 176.968 0.000 1 
      757 75 75 PRO CA   C  64.682 0.063 1 
      758 75 75 PRO CB   C  32.048 0.094 1 
      759 75 75 PRO CD   C  50.123 0.021 1 
      760 75 75 PRO CG   C  27.183 0.101 1 
      761 76 76 ASP H    H   8.456 0.006 1 
      762 76 76 ASP HA   H   4.612 0.007 1 
      763 76 76 ASP HB2  H   2.692 0.024 2 
      764 76 76 ASP HB3  H   2.692 0.024 2 
      765 76 76 ASP C    C 175.215 0.000 1 
      766 76 76 ASP CA   C  54.357 0.127 1 
      767 76 76 ASP CB   C  40.629 0.054 1 
      768 76 76 ASP N    N 115.696 0.028 1 
      769 77 77 ARG H    H   8.432 0.009 1 
      770 77 77 ARG HA   H   4.628 0.008 1 
      771 77 77 ARG HB2  H   1.607 0.005 2 
      772 77 77 ARG HB3  H   1.798 0.006 2 
      773 77 77 ARG HD2  H   2.817 0.007 2 
      774 77 77 ARG HD3  H   3.061 0.013 2 
      775 77 77 ARG HG3  H   1.606 0.004 2 
      776 77 77 ARG C    C 173.278 0.000 1 
      777 77 77 ARG CA   C  55.779 0.067 1 
      778 77 77 ARG CB   C  33.878 0.100 1 
      779 77 77 ARG CD   C  43.467 0.090 1 
      780 77 77 ARG CG   C  27.743 0.108 1 
      781 77 77 ARG N    N 122.498 0.008 1 
      782 78 78 ALA H    H   8.476 0.003 1 
      783 78 78 ALA HA   H   5.136 0.009 1 
      784 78 78 ALA HB   H   1.100 0.007 2 
      785 78 78 ALA C    C 176.695 0.000 1 
      786 78 78 ALA CA   C  49.741 0.035 1 
      787 78 78 ALA CB   C  22.117 0.080 1 
      788 78 78 ALA N    N 124.968 0.034 1 
      789 79 79 GLY H    H   8.310 0.005 1 
      790 79 79 GLY HA2  H   3.910 0.011 2 
      791 79 79 GLY HA3  H   4.208 0.016 2 
      792 79 79 GLY CA   C  46.137 0.063 1 
      793 79 79 GLY N    N 103.820 0.020 1 

   stop_

save_