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_