data_6833

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

save_entry_information
   _Saveframe_category      entry_information

   _Entry_title            
;
Backbone 1H, 13C, and 15N Chemical Shift Assignments for holo-MazF(E24A) with MazEp(54-77)
;
   _BMRB_accession_number   6833
   _BMRB_flat_file_name     bmr6833.str
   _Entry_type              original
   _Submission_date         2005-09-21
   _Accession_date          2005-09-21
   _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 Li       Guang-Yao .  . 
      2 Zhang    Yonglong  .  . 
      3 Chan     Mitchell  .  . 
      4 Mal      Tapas     K. . 
      5 Hoeflich Klaus     P. . 
      6 Inouye   Masayori  .  . 
      7 Ikura    Mitsuhiko .  . 

   stop_

   loop_
      _Saveframe_category_type
      _Saveframe_category_type_count

      assigned_chemical_shifts 1 

   stop_

   loop_
      _Data_type
      _Data_type_count

      "1H chemical shifts"  101 
      "13C chemical shifts" 212 
      "15N chemical shifts" 101 

   stop_

   loop_
      _Revision_date
      _Revision_keyword
      _Revision_author
      _Revision_detail

      2007-01-29 original author . 

   stop_

   loop_
      _Related_BMRB_accession_number
      _Relationship

      6828 'Entry containing apo-MazF(E24A) backbone assignment' 

   stop_

   _Original_release_date   2007-01-29

save_


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

save_citation_1
   _Saveframe_category           entry_citation

   _Citation_full                .
   _Citation_title              
;
Characterization of Dual Substrate Binding Sites in the Homodimeric Structure
of Escherichia coli mRNA Interferase MazF
;
   _Citation_status              published
   _Citation_type                journal
   _CAS_abstract_code            .
   _MEDLINE_UI_code              .
   _PubMed_ID                    16413577

   loop_
      _Author_ordinal
      _Author_family_name
      _Author_given_name
      _Author_middle_initials
      _Author_family_title

      1 Li       Guang-Yao .  . 
      2 Zhang    Yonglong  .  . 
      3 Chan     Mitchell  C. . 
      4 Mal      Tapas     K. . 
      5 Hoeflich Klaus     P. . 
      6 Inouye   Masayori  .  . 
      7 Ikura    Mitsuhiko .  . 

   stop_

   _Journal_abbreviation        'J. Mol. Biol.'
   _Journal_volume               357
   _Journal_issue                1
   _Journal_CSD                  .
   _Book_chapter_title           .
   _Book_volume                  .
   _Book_series                  .
   _Book_ISBN                    .
   _Conference_state_province    .
   _Conference_abstract_number   .
   _Page_first                   139
   _Page_last                    150
   _Year                         2006
   _Details                      .

   loop_
      _Keyword

      'addiction module' 
       MazE              
       MazF              
      'mRNA interferase' 
       NMR               

   stop_

save_


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

save_assembly
   _Saveframe_category         molecular_system

   _Mol_system_name           'MazF(E24A)2-MazEp(54-77)2 heterotetramer'
   _Enzyme_commission_number   .

   loop_
      _Mol_system_component_name
      _Mol_label

      MazF(E24A)   $E._COLI_TOXIN_mRNA_interferase       
      MazF(E24A)   $E._COLI_TOXIN_mRNA_interferase       
      MazEp(54-77) $E._coli_antitoxin_C-terminal_peptide 
      MazEp(54-77) $E._coli_antitoxin_C-terminal_peptide 

   stop_

   _System_molecular_weight    30132
   _System_physical_state      native
   _System_oligomer_state     'protein-protein complex'
   _System_paramagnetic        no
   _System_thiol_state        'all free'

   loop_
      _Magnetic_equivalence_ID
      _Magnetically_equivalent_system_component

      1 MazF(E24A)   
      1 MazF(E24A)   
      2 MazEp(54-77) 
      2 MazEp(54-77) 

   stop_

   _Database_query_date        .
   _Details                   
;
This molecular assembly is composed of two MazF(E24A) as a homodimer and two
peptides (T54-K77)from antitoxin MazE.
;

save_


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

save_E._COLI_TOXIN_mRNA_interferase
   _Saveframe_category                          monomeric_polymer

   _Mol_type                                    polymer
   _Mol_polymer_class                           protein
   _Name_common                                'E. COLI TOXIN mRNA interferase'
   _Molecular_mass                              12321
   _Mol_thiol_state                            'all free'

   loop_
      _Biological_function

      'mRNA interferase' 
       toxin             

   stop_

   _Details                                     .

   	##############################
   	#  Polymer residue sequence  #
   	##############################
   
      _Residue_count                               114
   _Mol_residue_sequence                       
;
GSHMVSRYVPDMGDLIWVDF
DPTKGSAQAGHRPAVVLSPF
MYNNKTGMCLCVPCTTQSKG
YPFEVVLSGQERDGVALADQ
VKSIAWRARGATKKGTVAPE
ELQLIKAKINVLIG
;

   loop_
      _Residue_seq_code
      _Residue_author_seq_code
      _Residue_label

        1  -2 GLY    2  -1 SER    3   0 HIS    4   1 MET    5   2 VAL 
        6   3 SER    7   4 ARG    8   5 TYR    9   6 VAL   10   7 PRO 
       11   8 ASP   12   9 MET   13  10 GLY   14  11 ASP   15  12 LEU 
       16  13 ILE   17  14 TRP   18  15 VAL   19  16 ASP   20  17 PHE 
       21  18 ASP   22  19 PRO   23  20 THR   24  21 LYS   25  22 GLY 
       26  23 SER   27  24 ALA   28  25 GLN   29  26 ALA   30  27 GLY 
       31  28 HIS   32  29 ARG   33  30 PRO   34  31 ALA   35  32 VAL 
       36  33 VAL   37  34 LEU   38  35 SER   39  36 PRO   40  37 PHE 
       41  38 MET   42  39 TYR   43  40 ASN   44  41 ASN   45  42 LYS 
       46  43 THR   47  44 GLY   48  45 MET   49  46 CYS   50  47 LEU 
       51  48 CYS   52  49 VAL   53  50 PRO   54  51 CYS   55  52 THR 
       56  53 THR   57  54 GLN   58  55 SER   59  56 LYS   60  57 GLY 
       61  58 TYR   62  59 PRO   63  60 PHE   64  61 GLU   65  62 VAL 
       66  63 VAL   67  64 LEU   68  65 SER   69  66 GLY   70  67 GLN 
       71  68 GLU   72  69 ARG   73  70 ASP   74  71 GLY   75  72 VAL 
       76  73 ALA   77  74 LEU   78  75 ALA   79  76 ASP   80  77 GLN 
       81  78 VAL   82  79 LYS   83  80 SER   84  81 ILE   85  82 ALA 
       86  83 TRP   87  84 ARG   88  85 ALA   89  86 ARG   90  87 GLY 
       91  88 ALA   92  89 THR   93  90 LYS   94  91 LYS   95  92 GLY 
       96  93 THR   97  94 VAL   98  95 ALA   99  96 PRO  100  97 GLU 
      101  98 GLU  102  99 LEU  103 100 GLN  104 101 LEU  105 102 ILE 
      106 103 LYS  107 104 ALA  108 105 LYS  109 106 ILE  110 107 ASN 
      111 108 VAL  112 109 LEU  113 110 ILE  114 111 GLY 

   stop_

   _Sequence_homology_query_date                .
   _Sequence_homology_query_revised_last_date   2015-01-28

   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  1MVF         "Maze Addiction Antidote"                                                                                           100.00 82 100.00 100.00 3.36e-07 
      PDB  1UB4         "Crystal Structure Of Mazef Complex"                                                                                100.00 85 100.00 100.00 4.44e-07 
      DBJ  BAA41177     "ChpAI [Escherichia coli]"                                                                                          100.00 82 100.00 100.00 3.36e-07 
      DBJ  BAB37066     "suppressor of ChpA inhibitory function [Escherichia coli O157:H7 str. Sakai]"                                      100.00 82 100.00 100.00 3.36e-07 
      DBJ  BAE76857     "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K-12 substr. W3110]"                      100.00 82 100.00 100.00 3.36e-07 
      DBJ  BAG78565     "suppressor of inhibitor protein [Escherichia coli SE11]"                                                           100.00 82 100.00 100.00 3.36e-07 
      DBJ  BAI27044     "antitoxin ChpR of the ChpA-ChpR toxin-antitoxin system [Escherichia coli O26:H11 str. 11368]"                      100.00 82 100.00 100.00 3.36e-07 
      EMBL CAP77216     "PemI-like protein 1 [Escherichia coli LF82]"                                                                       100.00 82 100.00 100.00 3.36e-07 
      EMBL CAQ33107     "MazE antitoxin of the MazF-MazE toxin-antitoxin system, subunit of MazE-MazF complex [Escherichia coli BL21(DE3)]" 100.00 82 100.00 100.00 3.36e-07 
      EMBL CAQ87849     "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia fergusonii ATCC 35469]"                             100.00 82 100.00 100.00 3.36e-07 
      EMBL CAQ99711     "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli IAI1]"                                         100.00 82 100.00 100.00 3.36e-07 
      EMBL CAR04293     "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli S88]"                                          100.00 82 100.00 100.00 3.36e-07 
      GB   AAA03238     "homologous to plasmid R100 pemI gene [Escherichia coli]"                                                           100.00 82 100.00 100.00 3.36e-07 
      GB   AAA69293     "pemI-like protein 1 [Escherichia coli str. K-12 substr. MG1655]"                                                   100.00 82 100.00 100.00 3.36e-07 
      GB   AAC75825     "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]"                     100.00 82 100.00 100.00 3.36e-07 
      GB   AAG57896     "suppressor of inhibitory function of ChpA, PemI-like, autoregulated [Escherichia coli O157:H7 str. EDL933]"        100.00 82 100.00 100.00 3.36e-07 
      GB   AAZ89539     "suppressor of inhibitory function of ChpA, PemI-like, autoregulated [Shigella sonnei Ss046]"                       100.00 82 100.00 100.00 3.36e-07 
      REF  NP_289337    "antitoxin MazE [Escherichia coli O157:H7 str. EDL933]"                                                             100.00 82 100.00 100.00 3.36e-07 
      REF  NP_311670    "antitoxin MazE [Escherichia coli O157:H7 str. Sakai]"                                                              100.00 82 100.00 100.00 3.36e-07 
      REF  NP_417263    "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]"                     100.00 82 100.00 100.00 3.36e-07 
      REF  WP_000581935 "antitoxin MazE [Escherichia coli]"                                                                                 100.00 82 100.00 100.00 3.40e-07 
      REF  WP_000581937 "MULTISPECIES: antitoxin MazE [Enterobacteriaceae]"                                                                 100.00 82 100.00 100.00 3.36e-07 
      SP   P0AE72       "RecName: Full=Antitoxin MazE [Escherichia coli K-12]"                                                              100.00 82 100.00 100.00 3.36e-07 
      SP   P0AE73       "RecName: Full=Antitoxin MazE [Escherichia coli O157:H7]"                                                           100.00 82 100.00 100.00 3.36e-07 

   stop_

save_


save_E._coli_antitoxin_C-terminal_peptide
   _Saveframe_category                          monomeric_polymer

   _Mol_type                                    polymer
   _Mol_polymer_class                           protein
   _Name_common                                 MazEp(54-77)
   _Molecular_mass                              2890
   _Mol_thiol_state                            'all free'

   loop_
      _Biological_function

      antitoxin 

   stop_

   _Details                                     .
   _Residue_count                               24
   _Mol_residue_sequence                       
;
TLAELVNDITPENLHENIDW
GEPK
;

   loop_
      _Residue_seq_code
      _Residue_label

       1 THR   2 LEU   3 ALA   4 GLU   5 LEU 
       6 VAL   7 ASN   8 ASP   9 ILE  10 THR 
      11 PRO  12 GLU  13 ASN  14 LEU  15 HIS 
      16 GLU  17 ASN  18 ILE  19 ASP  20 TRP 
      21 GLY  22 GLU  23 PRO  24 LYS 

   stop_

   _Sequence_homology_query_date                .
   _Sequence_homology_query_revised_last_date   .

save_


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

save_natural_source
   _Saveframe_category   natural_source


   loop_
      _Mol_label
      _Organism_name_common
      _Organism_acronym
      _NCBI_taxonomy_ID
      _Superkingdom
      _Kingdom
      _Genus
      _Species

      $E._COLI_TOXIN_mRNA_interferase       'E. coli' 'Escherichia coli' 562 Eubacteria Protista Escherichia coli 
      $E._coli_antitoxin_C-terminal_peptide 'E. coli' 'Escherichia coli' 562 Eubacteria Protista Escherichia coli 

   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

      $E._COLI_TOXIN_mRNA_interferase       'recombinant technology' 'E. coli' . . . pet pET28a 
      $E._coli_antitoxin_C-terminal_peptide 'chemical synthesis'      .        . . . .   .      

   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

      $E._COLI_TOXIN_mRNA_interferase         0.8 mM '[U-95% 13C; U-95% 15N]' 
      $E._coli_antitoxin_C-terminal_peptide   1.5 mM  .                       
       NaPi                                  20   mM  .                       
       NaCl                                 100   mM  .                       
       DTT                                    5   mM  .                       
       TCEP                                   2   mM  .                       
       NaN3                                   1   mM  .                       
       AEBSF                                  1   mM  .                       
       D2O                                   10   %   .                       
       H2O                                   90   %   .                       

   stop_

save_


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

save_software_1
   _Saveframe_category   software

   _Name                 XEASY
   _Version              1.3
   _Details              .

save_


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

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

save_600MHz_VARIAN_INOVA_spectrometer
   _Saveframe_category   NMR_spectrometer

   _Manufacturer         Varian
   _Model                Unity-Inova
   _Field_strength       600
   _Details              .

save_


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

save_1H15N_HSQC_1
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name      1H15N_HSQC
   _Sample_label        $sample_1

save_


save_CBCACONNH_2
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name      CBCACONNH
   _Sample_label        $sample_1

save_


save_HNCACB_3
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name      HNCACB
   _Sample_label        $sample_1

save_


save_1H15N_HSQC
   _Saveframe_category                     NMR_applied_experiment

   _Experiment_name                        1H15N_HSQC
   _BMRB_pulse_sequence_accession_number   .
   _Details                               'with cryorpobe'

save_


save_CBCACONNH
   _Saveframe_category                     NMR_applied_experiment

   _Experiment_name                        CBCACONNH
   _BMRB_pulse_sequence_accession_number   .
   _Details                               'with cryorpobe'

save_


save_HNCACB
   _Saveframe_category                     NMR_applied_experiment

   _Experiment_name                        HNCACB
   _BMRB_pulse_sequence_accession_number   .
   _Details                               'with cryorpobe'

save_


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

save_conditions_1
   _Saveframe_category   sample_conditions

   _Details             '20mM NaPi, 100mM NaCl, 5mM DTT, 2mM TCEP, 1mM NaN3, 1mM AEBSF, 10% D2O (v/v), pH 7.0 at 25 C'

   loop_
      _Variable_type
      _Variable_value
      _Variable_value_error
      _Variable_value_units

      pH            7.00 0.05 pH 
      temperature 298    0.1  K  

   stop_

save_


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

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

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

save_chemical_shift_referencing
   _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 0.0 .        indirect . . . 0.251449530 
      DSS H  1 'methyl protons' ppm 0.0 internal direct   . . . 1.0         
      DSS 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_chem_shift_list_1
   _Saveframe_category               assigned_chemical_shifts

   _Details                         'backone assignment of MazF(E24A) complexed with MazEp(54-77)'

   loop_
      _Software_label

      $software_1 

   stop_

   loop_
      _Experiment_label

      1H15N_HSQC 
      CBCACONNH  
      HNCACB     

   stop_

   loop_
      _Sample_label

      $sample_1 

   stop_

   _Sample_conditions_label         $conditions_1
   _Chem_shift_reference_set_label  $chemical_shift_referencing
   _Mol_system_component_name        MazF(E24A)
   _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   0   3 HIS CA C  56.322 0.03  . 
        2   0   3 HIS CB C  30.581 0.03  . 
        3   1   4 MET H  H   8.317 0.02  . 
        4   1   4 MET CA C  55.225 0.03  . 
        5   1   4 MET CB C  32.896 0.03  . 
        6   1   4 MET N  N 122.219 0.010 . 
        7   2   5 VAL H  H   8.212 0.02  . 
        8   2   5 VAL CA C  62.139 0.03  . 
        9   2   5 VAL CB C  32.768 0.03  . 
       10   2   5 VAL N  N 121.920 0.013 . 
       11   3   6 SER H  H   8.473 0.02  . 
       12   3   6 SER CA C  57.796 0.03  . 
       13   3   6 SER CB C  63.687 0.03  . 
       14   3   6 SER N  N 119.814 0.038 . 
       15   4   7 ARG H  H   8.518 0.02  . 
       16   4   7 ARG CA C  55.600 0.03  . 
       17   4   7 ARG CB C  30.676 0.03  . 
       18   4   7 ARG N  N 123.760 0.03  . 
       19   5   8 TYR H  H   8.271 0.02  . 
       20   5   8 TYR CA C  57.941 0.03  . 
       21   5   8 TYR CB C  38.642 0.03  . 
       22   5   8 TYR N  N 122.844 0.012 . 
       23   6   9 VAL H  H   7.288 0.02  . 
       24   6   9 VAL CA C  57.163 0.03  . 
       25   6   9 VAL CB C  34.663 0.03  . 
       26   6   9 VAL N  N 130.461 0.013 . 
       27   7  10 PRO CA C  62.052 0.03  . 
       28   7  10 PRO CB C  32.727 0.03  . 
       29   8  11 ASP H  H   8.128 0.02  . 
       30   8  11 ASP CA C  50.095 0.03  . 
       31   8  11 ASP CB C  44.717 0.03  . 
       32   8  11 ASP N  N 121.012 0.038 . 
       33   9  12 MET H  H   8.590 0.02  . 
       34   9  12 MET CA C  56.513 0.03  . 
       35   9  12 MET CB C  33.336 0.03  . 
       36   9  12 MET N  N 121.675 0.012 . 
       37  10  13 GLY H  H   9.411 0.02  . 
       38  10  13 GLY CA C  45.035 0.03  . 
       39  10  13 GLY N  N 114.768 0.014 . 
       40  11  14 ASP H  H   8.091 0.02  . 
       41  11  14 ASP CA C  55.084 0.03  . 
       42  11  14 ASP CB C  40.314 0.03  . 
       43  11  14 ASP N  N 120.077 0.014 . 
       44  12  15 LEU H  H   8.500 0.02  . 
       45  12  15 LEU CA C  53.073 0.03  . 
       46  12  15 LEU CB C  44.313 0.03  . 
       47  12  15 LEU N  N 123.991 0.03  . 
       48  13  16 ILE H  H   9.434 0.02  . 
       49  13  16 ILE CA C  58.357 0.03  . 
       50  13  16 ILE CB C  41.971 0.03  . 
       51  13  16 ILE N  N 117.996 0.013 . 
       52  14  17 TRP H  H   8.808 0.02  . 
       53  14  17 TRP CA C  54.829 0.03  . 
       54  14  17 TRP CB C  30.869 0.03  . 
       55  14  17 TRP N  N 119.612 0.013 . 
       56  15  18 VAL H  H   8.696 0.02  . 
       57  15  18 VAL CA C  61.819 0.03  . 
       58  15  18 VAL CB C  40.918 0.03  . 
       59  15  18 VAL N  N 120.721 0.03  . 
       60  16  19 ASP H  H   8.999 0.02  . 
       61  16  19 ASP CA C  57.913 0.03  . 
       62  16  19 ASP CB C  42.441 0.03  . 
       63  16  19 ASP N  N 122.844 0.012 . 
       64  17  20 PHE H  H   7.630 0.02  . 
       65  17  20 PHE CA C  56.997 0.03  . 
       66  17  20 PHE CB C  41.074 0.03  . 
       67  17  20 PHE N  N 119.353 0.037 . 
       68  18  21 ASP H  H   8.238 0.02  . 
       69  18  21 ASP CA C  49.752 0.03  . 
       70  18  21 ASP CB C  41.695 0.03  . 
       71  18  21 ASP N  N 126.292 0.010 . 
       72  19  22 PRO CA C  61.944 0.03  . 
       73  19  22 PRO CB C  32.156 0.03  . 
       74  20  23 THR H  H   8.228 0.02  . 
       75  20  23 THR CA C  63.207 0.03  . 
       76  20  23 THR CB C  69.033 0.03  . 
       77  20  23 THR N  N 110.827 0.013 . 
       78  21  24 LYS H  H   7.476 0.02  . 
       79  21  24 LYS CA C  55.764 0.03  . 
       80  21  24 LYS CB C  33.059 0.03  . 
       81  21  24 LYS N  N 120.550 0.038 . 
       82  22  25 GLY H  H   7.855 0.02  . 
       83  22  25 GLY CA C  45.524 0.03  . 
       84  22  25 GLY N  N 107.823 0.014 . 
       85  23  26 SER H  H   8.330 0.02  . 
       86  23  26 SER CA C  58.474 0.03  . 
       87  23  26 SER CB C  63.519 0.03  . 
       88  23  26 SER N  N 115.681 0.03  . 
       89  24  27 ALA H  H   8.394 0.02  . 
       90  24  27 ALA CA C  52.628 0.03  . 
       91  24  27 ALA CB C  18.837 0.03  . 
       92  24  27 ALA N  N 125.152 0.013 . 
       93  25  28 GLN H  H   8.106 0.02  . 
       94  25  28 GLN CA C  55.865 0.03  . 
       95  25  28 GLN CB C  29.093 0.03  . 
       96  25  28 GLN N  N 117.967 0.037 . 
       97  26  29 ALA H  H   8.176 0.02  . 
       98  26  29 ALA CA C  52.851 0.03  . 
       99  26  29 ALA CB C  19.006 0.03  . 
      100  26  29 ALA N  N 123.226 0.008 . 
      101  27  30 GLY H  H   8.151 0.02  . 
      102  27  30 GLY CA C  44.956 0.03  . 
      103  27  30 GLY N  N 107.602 0.03  . 
      104  28  31 HIS H  H   7.878 0.02  . 
      105  28  31 HIS CA C  55.290 0.03  . 
      106  28  31 HIS CB C  30.473 0.03  . 
      107  28  31 HIS N  N 118.208 0.017 . 
      108  30  33 PRO CA C  62.052 0.03  . 
      109  30  33 PRO CB C  31.020 0.03  . 
      110  31  34 ALA H  H   9.228 0.02  . 
      111  31  34 ALA CA C  50.568 0.03  . 
      112  31  34 ALA CB C  24.076 0.03  . 
      113  31  34 ALA N  N 121.459 0.013 . 
      114  32  35 VAL H  H   9.167 0.02  . 
      115  32  35 VAL CA C  60.797 0.03  . 
      116  32  35 VAL CB C  33.700 0.03  . 
      117  32  35 VAL N  N 119.367 0.013 . 
      118  33  36 VAL H  H   9.143 0.02  . 
      119  33  36 VAL CA C  63.841 0.03  . 
      120  33  36 VAL CB C  31.800 0.03  . 
      121  33  36 VAL N  N 127.893 0.038 . 
      122  34  37 LEU H  H   9.410 0.02  . 
      123  34  37 LEU CA C  54.651 0.03  . 
      124  34  37 LEU CB C  45.466 0.03  . 
      125  34  37 LEU N  N 125.354 0.038 . 
      126  35  38 SER H  H   7.428 0.02  . 
      127  35  38 SER CA C  54.892 0.03  . 
      128  35  38 SER CB C  62.750 0.03  . 
      129  35  38 SER N  N 109.442 0.013 . 
      130  36  39 PRO CA C  62.783 0.03  . 
      131  36  39 PRO CB C  33.355 0.03  . 
      132  37  40 PHE H  H   8.905 0.02  . 
      133  37  40 PHE CA C  61.919 0.03  . 
      134  37  40 PHE CB C  40.258 0.03  . 
      135  37  40 PHE N  N 122.397 0.038 . 
      136  38  41 MET H  H   9.471 0.02  . 
      137  38  41 MET CA C  59.202 0.03  . 
      138  38  41 MET CB C  32.142 0.03  . 
      139  38  41 MET N  N 115.919 0.013 . 
      140  39  42 TYR H  H   7.113 0.02  . 
      141  39  42 TYR CA C  61.389 0.03  . 
      142  39  42 TYR CB C  39.471 0.03  . 
      143  39  42 TYR N  N 117.781 0.037 . 
      144  40  43 ASN H  H   8.303 0.02  . 
      145  40  43 ASN CA C  54.397 0.03  . 
      146  40  43 ASN CB C  36.696 0.03  . 
      147  40  43 ASN N  N 123.536 0.013 . 
      148  41  44 ASN H  H   9.169 0.02  . 
      149  41  44 ASN CA C  55.222 0.03  . 
      150  41  44 ASN CB C  39.734 0.03  . 
      151  41  44 ASN N  N 115.826 0.010 . 
      152  42  45 LYS H  H   7.073 0.02  . 
      153  42  45 LYS CA C  58.008 0.03  . 
      154  42  45 LYS CB C  33.822 0.03  . 
      155  42  45 LYS N  N 116.121 0.038 . 
      156  43  46 THR H  H   7.594 0.02  . 
      157  43  46 THR CA C  62.056 0.03  . 
      158  43  46 THR CB C  71.142 0.03  . 
      159  43  46 THR N  N 102.687 0.007 . 
      160  44  47 GLY H  H   7.638 0.02  . 
      161  44  47 GLY CA C  45.655 0.03  . 
      162  44  47 GLY N  N 108.757 0.03  . 
      163  45  48 MET H  H   8.605 0.02  . 
      164  45  48 MET CA C  53.692 0.03  . 
      165  45  48 MET CB C  35.983 0.03  . 
      166  45  48 MET N  N 119.623 0.012 . 
      167  46  49 CYS H  H   8.885 0.02  . 
      168  46  49 CYS CA C  55.905 0.03  . 
      169  46  49 CYS CB C  30.552 0.03  . 
      170  46  49 CYS N  N 108.316 0.037 . 
      171  47  50 LEU H  H   8.406 0.02  . 
      172  47  50 LEU CA C  53.233 0.03  . 
      173  47  50 LEU CB C  44.669 0.03  . 
      174  47  50 LEU N  N 120.759 0.03  . 
      175  48  51 CYS H  H   9.475 0.02  . 
      176  48  51 CYS CA C  56.078 0.03  . 
      177  48  51 CYS CB C  33.160 0.03  . 
      178  48  51 CYS N  N 119.381 0.013 . 
      179  49  52 VAL H  H   8.487 0.02  . 
      180  49  52 VAL CA C  57.058 0.03  . 
      181  49  52 VAL CB C  31.763 0.03  . 
      182  49  52 VAL N  N 110.379 0.013 . 
      183  50  53 PRO CA C  62.141 0.03  . 
      184  50  53 PRO CB C  33.495 0.03  . 
      185  51  54 CYS H  H   7.676 0.02  . 
      186  51  54 CYS CA C  56.419 0.03  . 
      187  51  54 CYS CB C  30.460 0.03  . 
      188  51  54 CYS N  N 114.318 0.038 . 
      189  52  55 THR H  H   9.240 0.02  . 
      190  52  55 THR CA C  58.485 0.03  . 
      191  52  55 THR CB C  70.413 0.03  . 
      192  52  55 THR N  N 115.688 0.013 . 
      193  53  56 THR H  H   7.912 0.02  . 
      194  53  56 THR CA C  63.390 0.03  . 
      195  53  56 THR CB C  69.903 0.03  . 
      196  53  56 THR N  N 113.626 0.037 . 
      197  54  57 GLN H  H   7.898 0.02  . 
      198  54  57 GLN CA C  54.915 0.03  . 
      199  54  57 GLN CB C  30.721 0.03  . 
      200  54  57 GLN N  N 120.752 0.013 . 
      201  55  58 SER H  H   8.507 0.02  . 
      202  55  58 SER CA C  56.848 0.03  . 
      203  55  58 SER CB C  63.746 0.03  . 
      204  55  58 SER N  N 117.088 0.038 . 
      205  56  59 LYS H  H  10.640 0.02  . 
      206  56  59 LYS CA C  55.418 0.03  . 
      207  56  59 LYS CB C  35.478 0.03  . 
      208  56  59 LYS N  N 127.013 0.038 . 
      209  57  60 GLY H  H   8.837 0.02  . 
      210  57  60 GLY CA C  45.377 0.03  . 
      211  57  60 GLY N  N 109.449 0.03  . 
      212  58  61 TYR H  H   7.385 0.02  . 
      213  58  61 TYR CA C  54.509 0.03  . 
      214  58  61 TYR CB C  39.313 0.03  . 
      215  58  61 TYR N  N 121.682 0.03  . 
      216  59  62 PRO CA C  64.144 0.03  . 
      217  59  62 PRO CB C  28.935 0.03  . 
      218  60  63 PHE H  H   5.574 0.02  . 
      219  60  63 PHE CA C  58.571 0.003 . 
      220  60  63 PHE CB C  38.763 0.03  . 
      221  60  63 PHE N  N 110.368 0.008 . 
      222  61  64 GLU H  H   7.631 0.02  . 
      223  61  64 GLU CA C  56.041 0.03  . 
      224  61  64 GLU CB C  30.908 0.03  . 
      225  61  64 GLU N  N 118.703 0.037 . 
      226  62  65 VAL H  H   9.093 0.02  . 
      227  62  65 VAL CA C  62.344 0.03  . 
      228  62  65 VAL CB C  35.225 0.03  . 
      229  62  65 VAL N  N 122.166 0.038 . 
      230  63  66 VAL H  H   8.666 0.02  . 
      231  63  66 VAL CA C  63.726 0.03  . 
      232  63  66 VAL CB C  31.684 0.03  . 
      233  63  66 VAL N  N 128.859 0.037 . 
      234  64  67 LEU H  H   8.823 0.02  . 
      235  64  67 LEU CA C  52.697 0.03  . 
      236  64  67 LEU CB C  41.291 0.03  . 
      237  64  67 LEU N  N 127.684 0.03  . 
      238  65  68 SER H  H   9.414 0.02  . 
      239  65  68 SER CA C  59.232 0.03  . 
      240  65  68 SER CB C  63.774 0.03  . 
      241  65  68 SER N  N 121.199 0.038 . 
      242  66  69 GLY H  H   8.971 0.02  . 
      243  66  69 GLY CA C  45.663 0.03  . 
      244  66  69 GLY N  N 110.824 0.014 . 
      245  67  70 GLN H  H   7.648 0.02  . 
      246  67  70 GLN CA C  53.361 0.03  . 
      247  67  70 GLN CB C  28.493 0.03  . 
      248  67  70 GLN N  N 117.307 0.014 . 
      249  68  71 GLU H  H   8.781 0.02  . 
      250  68  71 GLU CA C  58.069 0.03  . 
      251  68  71 GLU CB C  30.044 0.03  . 
      252  68  71 GLU N  N 123.306 0.013 . 
      253  69  72 ARG H  H   8.034 0.02  . 
      254  69  72 ARG CA C  55.143 0.03  . 
      255  69  72 ARG CB C  32.034 0.03  . 
      256  69  72 ARG N  N 116.611 0.013 . 
      257  70  73 ASP H  H   8.460 0.02  . 
      258  70  73 ASP CA C  54.767 0.03  . 
      259  70  73 ASP CB C  40.568 0.03  . 
      260  70  73 ASP N  N 118.682 0.03  . 
      261  71  74 GLY H  H   8.104 0.02  . 
      262  71  74 GLY CA C  46.056 0.03  . 
      263  71  74 GLY N  N 103.688 0.013 . 
      264  72  75 VAL H  H   8.020 0.02  . 
      265  72  75 VAL CA C  60.854 0.03  . 
      266  72  75 VAL CB C  33.253 0.03  . 
      267  72  75 VAL N  N 119.605 0.03  . 
      268  73  76 ALA H  H   9.230 0.02  . 
      269  73  76 ALA CA C  50.694 0.03  . 
      270  73  76 ALA CB C  20.053 0.03  . 
      271  73  76 ALA N  N 128.600 0.013 . 
      272  74  77 LEU H  H   8.242 0.02  . 
      273  74  77 LEU CA C  52.332 0.03  . 
      274  74  77 LEU CB C  39.402 0.03  . 
      275  74  77 LEU N  N 121.849 0.012 . 
      276  75  78 ALA H  H   8.038 0.02  . 
      277  75  78 ALA CA C  55.069 0.03  . 
      278  75  78 ALA CB C  20.896 0.03  . 
      279  75  78 ALA N  N 123.507 0.038 . 
      280  76  79 ASP H  H   8.750 0.02  . 
      281  76  79 ASP CA C  53.263 0.03  . 
      282  76  79 ASP CB C  37.766 0.03  . 
      283  76  79 ASP N  N 103.195 0.038 . 
      284  77  80 GLN H  H   7.391 0.02  . 
      285  77  80 GLN CA C  55.632 0.03  . 
      286  77  80 GLN CB C  27.488 0.03  . 
      287  77  80 GLN N  N 122.382 0.013 . 
      288  78  81 VAL H  H   6.349 0.02  . 
      289  78  81 VAL CA C  62.420 0.03  . 
      290  78  81 VAL CB C  31.562 0.03  . 
      291  78  81 VAL N  N 117.506 0.038 . 
      292  79  82 LYS H  H   8.908 0.02  . 
      293  79  82 LYS CA C  54.269 0.03  . 
      294  79  82 LYS CB C  36.007 0.03  . 
      295  79  82 LYS N  N 121.474 0.037 . 
      296  80  83 SER H  H   8.149 0.02  . 
      297  80  83 SER CA C  56.345 0.03  . 
      298  80  83 SER CB C  62.903 0.03  . 
      299  80  83 SER N  N 116.143 0.03  . 
      300  81  84 ILE CA C  57.951 0.03  . 
      301  81  84 ILE CB C  42.372 0.03  . 
      302  82  85 ALA H  H   8.763 0.02  . 
      303  82  85 ALA CA C  50.281 0.03  . 
      304  82  85 ALA CB C  16.593 0.03  . 
      305  82  85 ALA N  N 128.831 0.013 . 
      306  83  86 TRP H  H   7.224 0.02  . 
      307  83  86 TRP CA C  59.163 0.03  . 
      308  83  86 TRP CB C  27.746 0.03  . 
      309  83  86 TRP N  N 122.144 0.03  . 
      310  84  87 ARG H  H   5.974 0.02  . 
      311  84  87 ARG CA C  59.546 0.03  . 
      312  84  87 ARG CB C  28.803 0.03  . 
      313  84  87 ARG N  N 124.661 0.037 . 
      314  85  88 ALA H  H   8.011 0.02  . 
      315  85  88 ALA CA C  54.082 0.03  . 
      316  85  88 ALA CB C  18.640 0.03  . 
      317  85  88 ALA N  N 122.858 0.037 . 
      318  86  89 ARG H  H   7.560 0.02  . 
      319  86  89 ARG CA C  56.693 0.03  . 
      320  86  89 ARG CB C  31.285 0.03  . 
      321  86  89 ARG N  N 113.142 0.03  . 
      322  87  90 GLY H  H   7.788 0.02  . 
      323  87  90 GLY CA C  45.837 0.03  . 
      324  87  90 GLY N  N 108.766 0.013 . 
      325  88  91 ALA H  H   8.237 0.02  . 
      326  88  91 ALA CA C  52.235 0.03  . 
      327  88  91 ALA CB C  21.920 0.03  . 
      328  88  91 ALA N  N 121.231 0.014 . 
      329  89  92 THR CA C  60.715 0.03  . 
      330  89  92 THR CB C  71.861 0.03  . 
      331  90  93 LYS H  H   8.136 0.02  . 
      332  90  93 LYS CA C  57.577 0.03  . 
      333  90  93 LYS CB C  32.664 0.03  . 
      334  90  93 LYS N  N 126.476 0.015 . 
      335  91  94 LYS H  H   9.264 0.02  . 
      336  91  94 LYS CA C  54.562 0.03  . 
      337  91  94 LYS CB C  33.066 0.03  . 
      338  91  94 LYS N  N 127.691 0.013 . 
      339  92  95 GLY H  H   7.729 0.02  . 
      340  92  95 GLY CA C  45.327 0.03  . 
      341  92  95 GLY N  N 107.372 0.03  . 
      342  93  96 THR H  H   8.499 0.02  . 
      343  93  96 THR CA C  60.577 0.03  . 
      344  93  96 THR CB C  72.055 0.03  . 
      345  93  96 THR N  N 114.537 0.014 . 
      346  94  97 VAL H  H   8.625 0.02  . 
      347  94  97 VAL CA C  59.481 0.03  . 
      348  94  97 VAL CB C  31.798 0.03  . 
      349  94  97 VAL N  N 116.626 0.038 . 
      350  95  98 ALA H  H   8.505 0.02  . 
      351  95  98 ALA CA C  50.460 0.03  . 
      352  95  98 ALA CB C  17.640 0.03  . 
      353  95  98 ALA N  N 125.585 0.037 . 
      354  96  99 PRO CA C  65.708 0.03  . 
      355  96  99 PRO CB C  32.090 0.03  . 
      356  97 100 GLU H  H   9.643 0.02  . 
      357  97 100 GLU CA C  59.734 0.03  . 
      358  97 100 GLU CB C  28.523 0.03  . 
      359  97 100 GLU N  N 116.121 0.038 . 
      360  98 101 GLU H  H   7.264 0.02  . 
      361  98 101 GLU CA C  58.277 0.03  . 
      362  98 101 GLU CB C  28.612 0.03  . 
      363  98 101 GLU N  N 120.089 0.037 . 
      364  99 102 LEU H  H   7.789 0.02  . 
      365  99 102 LEU CA C  57.653 0.03  . 
      366  99 102 LEU CB C  41.631 0.03  . 
      367  99 102 LEU N  N 119.857 0.037 . 
      368 100 103 GLN H  H   8.209 0.02  . 
      369 100 103 GLN CA C  58.516 0.03  . 
      370 100 103 GLN CB C  28.166 0.03  . 
      371 100 103 GLN N  N 115.681 0.03  . 
      372 101 104 LEU H  H   7.595 0.02  . 
      373 101 104 LEU CA C  57.542 0.03  . 
      374 101 104 LEU CB C  41.956 0.03  . 
      375 101 104 LEU N  N 121.675 0.012 . 
      376 102 105 ILE H  H   8.067 0.02  . 
      377 102 105 ILE CA C  65.972 0.03  . 
      378 102 105 ILE CB C  38.457 0.03  . 
      379 102 105 ILE N  N 118.906 0.013 . 
      380 103 106 LYS H  H   8.103 0.02  . 
      381 103 106 LYS CA C  60.616 0.03  . 
      382 103 106 LYS CB C  32.892 0.03  . 
      383 103 106 LYS N  N 116.396 0.037 . 
      384 104 107 ALA H  H   8.475 0.02  . 
      385 104 107 ALA CA C  54.932 0.03  . 
      386 104 107 ALA CB C  18.213 0.03  . 
      387 104 107 ALA N  N 121.920 0.013 . 
      388 105 108 LYS H  H   7.892 0.02  . 
      389 105 108 LYS CA C  59.678 0.03  . 
      390 105 108 LYS CB C  33.249 0.03  . 
      391 105 108 LYS N  N 117.953 0.039 . 
      392 106 109 ILE H  H   7.823 0.02  . 
      393 106 109 ILE CA C  65.723 0.03  . 
      394 106 109 ILE CB C  37.798 0.03  . 
      395 106 109 ILE N  N 118.891 0.038 . 
      396 107 110 ASN H  H   8.410 0.02  . 
      397 107 110 ASN CA C  56.613 0.03  . 
      398 107 110 ASN CB C  39.210 0.03  . 
      399 107 110 ASN N  N 117.549 0.037 . 
      400 108 111 VAL H  H   7.488 0.02  . 
      401 108 111 VAL CA C  64.638 0.03  . 
      402 108 111 VAL CB C  31.555 0.03  . 
      403 108 111 VAL N  N 116.367 0.013 . 
      404 109 112 LEU H  H   7.296 0.02  . 
      405 109 112 LEU CA C  57.058 0.03  . 
      406 109 112 LEU CB C  43.580 0.03  . 
      407 109 112 LEU N  N 120.738 0.037 . 
      408 110 113 ILE H  H   7.905 0.02  . 
      409 110 113 ILE CA C  61.315 0.03  . 
      410 110 113 ILE CB C  39.218 0.03  . 
      411 110 113 ILE N  N 109.211 0.013 . 
      412 111 114 GLY H  H   7.687 0.02  . 
      413 111 114 GLY CA C  46.732 0.03  . 
      414 111 114 GLY N  N 115.229 0.013 . 

   stop_

save_