data_34082
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of the B. subtilis anti-sigma-F factor, FIN
;
_BMRB_accession_number 34082
_BMRB_flat_file_name bmr34082.str
_Entry_type original
_Submission_date 2017-01-05
_Accession_date 2017-01-05
_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 Martinez-Lumbreras S. . .
2 Alfano C. . .
3 Isaacson R. L. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 379
"13C chemical shifts" 272
"15N chemical shifts" 79
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2017-10-17 update BMRB 'update entry citation'
2017-06-15 original author 'original release'
stop_
_Original_release_date 2017-06-13
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
A Novel RNA Polymerase-binding Protein that interacts with a Sigma-Factor Docking Site.
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 28598017
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 'Wang Erickson' A. F. .
2 Deighan P. . .
3 Chen S. . .
4 Barrasso K. . .
5 Garcia C. P. .
6 Martinez-Lumbreras S. . .
7 Alfano C. . .
8 Krysztofinska E. M. .
9 Thapaliya A. . .
10 Camp A. H. .
11 Isaacson R. L. .
12 Hochschild A. . .
13 Losick R. . .
stop_
_Journal_abbreviation 'Mol. Microbiol.'
_Journal_volume 105
_Journal_issue 4
_Journal_ASTM MOMIEE
_Journal_ISSN 1365-2958
_Journal_CSD 2007
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 652
_Page_last 662
_Year 2017
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Anti-sigma-F factor Fin'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
entity_1 $entity_1
entity_2 $entity_ZN
stop_
_System_molecular_weight .
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common entity_1
_Molecular_mass 8686.572
_Mol_thiol_state .
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 75
_Mol_residue_sequence
;
QSMALHYYCRHCGVKVGSLE
SSMVSTDSLGFQHLTNEERN
DMISYKENGDVHVLTICEDC
QEALDRNPHYHEYHT
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 -1 GLN 2 0 SER 3 1 MET 4 2 ALA 5 3 LEU
6 4 HIS 7 5 TYR 8 6 TYR 9 7 CYS 10 8 ARG
11 9 HIS 12 10 CYS 13 11 GLY 14 12 VAL 15 13 LYS
16 14 VAL 17 15 GLY 18 16 SER 19 17 LEU 20 18 GLU
21 19 SER 22 20 SER 23 21 MET 24 22 VAL 25 23 SER
26 24 THR 27 25 ASP 28 26 SER 29 27 LEU 30 28 GLY
31 29 PHE 32 30 GLN 33 31 HIS 34 32 LEU 35 33 THR
36 34 ASN 37 35 GLU 38 36 GLU 39 37 ARG 40 38 ASN
41 39 ASP 42 40 MET 43 41 ILE 44 42 SER 45 43 TYR
46 44 LYS 47 45 GLU 48 46 ASN 49 47 GLY 50 48 ASP
51 49 VAL 52 50 HIS 53 51 VAL 54 52 LEU 55 53 THR
56 54 ILE 57 55 CYS 58 56 GLU 59 57 ASP 60 58 CYS
61 59 GLN 62 60 GLU 63 61 ALA 64 62 LEU 65 63 ASP
66 64 ARG 67 65 ASN 68 66 PRO 69 67 HIS 70 68 TYR
71 69 HIS 72 70 GLU 73 71 TYR 74 72 HIS 75 73 THR
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
#############
# Ligands #
#############
save_ZN
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common "entity_ZN (ZINC ION)"
_BMRB_code ZN
_PDB_code ZN
_Molecular_mass 65.409
_Mol_charge 2
_Mol_paramagnetic .
_Mol_aromatic no
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
ZN ZN ZN . 2 . ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Gene_mnemonic
$entity_1 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis 'fin, subA, yabK, BSU00540'
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_1 'recombinant technology' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '400 uM FIN, 10 mM potassium phosphate, 150 mM sodium chloride, 250 uM TCEP, 90% H2O/10% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 400 uM 'natural abundance'
TCEP 250 uM 'natural abundance'
'potassium phosphate' 10 mM 'natural abundance'
'sodium chloride' 150 mM 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details '450 uM [U-100% 13C; U-100% 15N] FIN, 10 mM potassium phosphate, 150 mM sodium chloride, 250 uM TCEP, 90% H2O/10% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 450 uM '[U-100% 13C; U-100% 15N]'
TCEP 250 uM 'natural abundance'
'potassium phosphate' 10 mM 'natural abundance'
'sodium chloride' 150 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name ARIA
_Version .
loop_
_Vendor
_Address
_Electronic_address
"Linge, O'Donoghue and Nilges" . .
stop_
loop_
_Task
refinement
'structure calculation'
stop_
_Details .
save_
save_software_2
_Saveframe_category software
_Name Analysis
_Version .
loop_
_Vendor
_Address
_Electronic_address
CCPN . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_software_3
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_software_4
_Saveframe_category software
_Name TOPSPIN
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 700
_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_2
save_
save_2D_1H-13C_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_2
save_
save_3D_CBCA(CO)NH_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_2
save_
save_3D_HNCACB_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_2
save_
save_3D_HNCO_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_2
save_
save_3D_HCCH-TOCSY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_2
save_
save_2D_1H-1H_NOESY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 166 . mM
pH 6.0 . pH
pressure 1 . atm
temperature 298 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_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 0.000 internal indirect . . . 0.25144953
DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0
DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912
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_chemical_shifts_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC'
'3D CBCA(CO)NH'
'3D HNCACB'
'3D HNCO'
'3D HCCH-TOCSY'
'2D 1H-1H NOESY'
stop_
loop_
_Sample_label
$sample_2
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name entity_1
_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 2 SER HA H 4.183 0.000 1
2 0 2 SER HB2 H 3.989 0.000 2
3 0 2 SER CA C 57.848 0.000 1
4 0 2 SER CB C 63.475 0.000 1
5 1 3 MET HA H 4.563 0.006 1
6 1 3 MET HB2 H 2.100 0.031 2
7 1 3 MET HB3 H 2.006 0.008 2
8 1 3 MET HG2 H 2.587 0.001 2
9 1 3 MET HG3 H 2.533 0.007 2
10 1 3 MET C C 175.649 0.000 1
11 1 3 MET CA C 55.803 0.022 1
12 1 3 MET CB C 33.678 0.080 1
13 1 3 MET CG C 32.341 0.003 1
14 2 4 ALA H H 8.403 0.003 1
15 2 4 ALA HA H 4.499 0.012 1
16 2 4 ALA HB H 1.255 0.008 1
17 2 4 ALA C C 175.650 0.000 1
18 2 4 ALA CA C 51.806 0.059 1
19 2 4 ALA CB C 20.231 0.152 1
20 2 4 ALA N N 126.900 0.039 1
21 3 5 LEU H H 8.121 0.008 1
22 3 5 LEU HA H 4.649 0.010 1
23 3 5 LEU HB2 H 1.490 0.005 2
24 3 5 LEU HB3 H 1.191 0.007 2
25 3 5 LEU HG H 1.437 0.012 1
26 3 5 LEU HD1 H 0.782 0.005 2
27 3 5 LEU HD2 H 0.675 0.005 2
28 3 5 LEU C C 175.549 0.000 1
29 3 5 LEU CA C 54.369 0.136 1
30 3 5 LEU CB C 43.727 0.100 1
31 3 5 LEU CG C 27.913 0.001 1
32 3 5 LEU CD1 C 25.555 0.004 2
33 3 5 LEU CD2 C 24.697 0.127 2
34 3 5 LEU N N 122.198 0.030 1
35 4 6 HIS H H 8.432 0.003 1
36 4 6 HIS HA H 4.883 0.014 1
37 4 6 HIS HB2 H 2.958 0.005 2
38 4 6 HIS HB3 H 2.796 0.005 2
39 4 6 HIS HD2 H 7.031 0.002 1
40 4 6 HIS C C 173.328 0.000 1
41 4 6 HIS CA C 54.624 0.014 1
42 4 6 HIS CB C 33.046 0.085 1
43 4 6 HIS CD2 C 119.824 0.000 1
44 4 6 HIS N N 121.263 0.085 1
45 5 7 TYR H H 8.714 0.005 1
46 5 7 TYR HA H 5.333 0.018 1
47 5 7 TYR HB2 H 2.785 0.019 2
48 5 7 TYR HB3 H 2.586 0.003 2
49 5 7 TYR HD1 H 6.832 0.006 3
50 5 7 TYR HD2 H 6.832 0.006 3
51 5 7 TYR HE1 H 6.671 0.003 3
52 5 7 TYR HE2 H 6.671 0.003 3
53 5 7 TYR C C 175.456 0.000 1
54 5 7 TYR CA C 56.930 0.085 1
55 5 7 TYR CB C 40.495 0.032 1
56 5 7 TYR CD1 C 133.132 0.000 3
57 5 7 TYR CD2 C 133.132 0.000 3
58 5 7 TYR CE1 C 118.227 0.055 3
59 5 7 TYR CE2 C 118.227 0.055 3
60 5 7 TYR N N 122.659 0.024 1
61 6 8 TYR H H 8.882 0.006 1
62 6 8 TYR HA H 5.197 0.007 1
63 6 8 TYR HB2 H 2.625 0.018 2
64 6 8 TYR HB3 H 2.445 0.006 2
65 6 8 TYR HD1 H 6.839 0.004 3
66 6 8 TYR HD2 H 6.839 0.004 3
67 6 8 TYR HE1 H 6.376 0.013 3
68 6 8 TYR HE2 H 6.376 0.013 3
69 6 8 TYR C C 174.689 0.000 1
70 6 8 TYR CA C 56.379 0.050 1
71 6 8 TYR CB C 42.943 0.029 1
72 6 8 TYR CD1 C 133.112 0.051 3
73 6 8 TYR CD2 C 133.112 0.051 3
74 6 8 TYR CE1 C 117.700 0.033 3
75 6 8 TYR CE2 C 117.700 0.033 3
76 6 8 TYR N N 121.233 0.041 1
77 7 9 CYS H H 9.175 0.006 1
78 7 9 CYS HA H 4.316 0.010 1
79 7 9 CYS HB2 H 3.518 0.017 2
80 7 9 CYS HB3 H 2.690 0.009 2
81 7 9 CYS C C 178.079 0.000 1
82 7 9 CYS CA C 59.266 0.063 1
83 7 9 CYS CB C 31.773 0.052 1
84 7 9 CYS N N 123.906 0.035 1
85 8 10 ARG H H 9.583 0.008 1
86 8 10 ARG HA H 4.237 0.004 1
87 8 10 ARG HB2 H 2.024 0.007 2
88 8 10 ARG HB3 H 1.739 0.013 2
89 8 10 ARG HG2 H 1.642 0.010 2
90 8 10 ARG HG3 H 1.087 0.021 2
91 8 10 ARG HD2 H 3.099 0.010 2
92 8 10 ARG HE H 7.114 0.010 1
93 8 10 ARG C C 175.053 0.000 1
94 8 10 ARG CA C 57.769 0.097 1
95 8 10 ARG CB C 30.919 0.121 1
96 8 10 ARG CG C 26.306 0.014 1
97 8 10 ARG CD C 43.625 0.011 1
98 8 10 ARG N N 130.859 0.077 1
99 8 10 ARG NE N 84.037 0.000 1
100 9 11 HIS H H 9.236 0.007 1
101 9 11 HIS HA H 4.862 0.007 1
102 9 11 HIS HB2 H 3.539 0.008 2
103 9 11 HIS HB3 H 3.450 0.016 2
104 9 11 HIS C C 176.112 0.000 1
105 9 11 HIS CA C 58.156 0.031 1
106 9 11 HIS CB C 31.165 0.090 1
107 9 11 HIS N N 122.251 0.102 1
108 10 12 CYS H H 8.514 0.006 1
109 10 12 CYS HA H 4.959 0.008 1
110 10 12 CYS HB2 H 3.249 0.005 2
111 10 12 CYS HB3 H 2.620 0.008 2
112 10 12 CYS C C 177.328 0.000 1
113 10 12 CYS CA C 59.402 0.052 1
114 10 12 CYS CB C 32.615 0.119 1
115 10 12 CYS N N 119.159 0.038 1
116 11 13 GLY H H 7.772 0.005 1
117 11 13 GLY HA2 H 4.251 0.004 2
118 11 13 GLY HA3 H 3.993 0.006 2
119 11 13 GLY CA C 46.381 0.042 1
120 11 13 GLY N N 113.037 0.050 1
121 12 14 VAL H H 8.324 0.004 1
122 12 14 VAL HA H 4.206 0.009 1
123 12 14 VAL HB H 2.394 0.003 1
124 12 14 VAL HG1 H 1.114 0.007 2
125 12 14 VAL HG2 H 0.990 0.005 2
126 12 14 VAL C C 174.551 0.000 1
127 12 14 VAL CA C 62.901 0.019 1
128 12 14 VAL CB C 32.934 0.055 1
129 12 14 VAL CG1 C 21.607 0.046 2
130 12 14 VAL CG2 C 21.571 0.077 2
131 12 14 VAL N N 122.406 0.018 1
132 13 15 LYS H H 8.310 0.003 1
133 13 15 LYS HA H 3.995 0.005 1
134 13 15 LYS HB2 H 1.680 0.005 2
135 13 15 LYS HB3 H 1.483 0.007 2
136 13 15 LYS HG2 H 0.987 0.010 2
137 13 15 LYS HG3 H 0.894 0.007 2
138 13 15 LYS HD2 H 1.475 0.005 2
139 13 15 LYS HE2 H 2.969 0.000 2
140 13 15 LYS C C 176.705 0.000 1
141 13 15 LYS CA C 57.029 0.010 1
142 13 15 LYS CB C 32.478 0.073 1
143 13 15 LYS CG C 25.073 0.007 1
144 13 15 LYS CD C 29.386 0.011 1
145 13 15 LYS CE C 42.212 0.000 1
146 13 15 LYS N N 125.383 0.020 1
147 14 16 VAL H H 8.607 0.012 1
148 14 16 VAL HA H 4.051 0.004 1
149 14 16 VAL HB H 1.672 0.010 1
150 14 16 VAL HG1 H 0.851 0.005 2
151 14 16 VAL HG2 H 0.685 0.005 2
152 14 16 VAL CA C 62.348 0.094 1
153 14 16 VAL CB C 33.152 0.126 1
154 14 16 VAL CG1 C 21.494 0.008 2
155 14 16 VAL CG2 C 21.506 0.010 2
156 14 16 VAL N N 128.848 0.129 1
157 15 17 GLY H H 7.968 0.007 1
158 15 17 GLY HA2 H 4.043 0.006 2
159 15 17 GLY C C 172.718 0.000 1
160 15 17 GLY CA C 45.755 0.062 1
161 15 17 GLY N N 110.204 0.065 1
162 16 18 SER H H 8.315 0.004 1
163 16 18 SER HA H 4.864 0.005 1
164 16 18 SER HB2 H 3.789 0.009 2
165 16 18 SER HB3 H 3.716 0.008 2
166 16 18 SER C C 174.833 0.000 1
167 16 18 SER CA C 58.201 0.013 1
168 16 18 SER CB C 64.698 0.152 1
169 16 18 SER N N 115.481 0.031 1
170 17 19 LEU H H 8.425 0.007 1
171 17 19 LEU HA H 4.455 0.007 1
172 17 19 LEU HB2 H 1.548 0.002 2
173 17 19 LEU HB3 H 1.503 0.006 2
174 17 19 LEU HG H 1.501 0.006 1
175 17 19 LEU HD1 H 0.794 0.006 2
176 17 19 LEU HD2 H 0.795 0.006 2
177 17 19 LEU C C 176.386 0.000 1
178 17 19 LEU CA C 55.221 0.034 1
179 17 19 LEU CB C 43.561 0.031 1
180 17 19 LEU CG C 27.628 0.000 1
181 17 19 LEU CD1 C 25.013 0.000 2
182 17 19 LEU CD2 C 24.181 0.000 2
183 17 19 LEU N N 124.471 0.102 1
184 18 20 GLU H H 8.414 0.005 1
185 18 20 GLU HA H 4.235 0.011 1
186 18 20 GLU HB2 H 2.090 0.008 2
187 18 20 GLU HB3 H 1.962 0.004 2
188 18 20 GLU HG2 H 2.285 0.012 2
189 18 20 GLU C C 176.894 0.000 1
190 18 20 GLU CA C 57.004 0.018 1
191 18 20 GLU CB C 30.326 0.045 1
192 18 20 GLU N N 122.705 0.024 1
193 19 21 SER H H 8.382 0.005 1
194 19 21 SER HA H 4.436 0.013 1
195 19 21 SER HB2 H 3.909 0.003 2
196 19 21 SER HB3 H 3.823 0.005 2
197 19 21 SER C C 174.869 0.000 1
198 19 21 SER CA C 58.999 0.071 1
199 19 21 SER CB C 63.993 0.060 1
200 19 21 SER N N 117.149 0.028 1
201 20 22 SER H H 8.319 0.002 1
202 20 22 SER HA H 4.483 0.003 1
203 20 22 SER HB2 H 3.945 0.001 2
204 20 22 SER HB3 H 3.890 0.002 2
205 20 22 SER C C 174.636 0.000 1
206 20 22 SER CA C 58.910 0.064 1
207 20 22 SER CB C 63.958 0.054 1
208 20 22 SER N N 117.908 0.015 1
209 21 23 MET H H 8.223 0.004 1
210 21 23 MET HA H 4.542 0.005 1
211 21 23 MET HB2 H 2.118 0.006 2
212 21 23 MET HB3 H 2.019 0.002 2
213 21 23 MET HG2 H 2.586 0.003 2
214 21 23 MET HG3 H 2.512 0.003 2
215 21 23 MET C C 175.982 0.000 1
216 21 23 MET CA C 55.831 0.010 1
217 21 23 MET CB C 33.026 0.041 1
218 21 23 MET CG C 32.205 0.004 1
219 21 23 MET N N 121.913 0.038 1
220 22 24 VAL H H 7.966 0.009 1
221 22 24 VAL HA H 4.211 0.006 1
222 22 24 VAL HB H 2.085 0.007 1
223 22 24 VAL HG1 H 0.910 0.003 2
224 22 24 VAL HG2 H 0.909 0.003 2
225 22 24 VAL C C 175.860 0.000 1
226 22 24 VAL CA C 62.333 0.070 1
227 22 24 VAL CB C 33.026 0.067 1
228 22 24 VAL CG1 C 20.754 0.000 2
229 22 24 VAL CG2 C 21.401 0.000 2
230 22 24 VAL N N 120.562 0.013 1
231 23 25 SER H H 8.366 0.004 1
232 23 25 SER HA H 4.611 0.005 1
233 23 25 SER HB2 H 3.944 0.003 2
234 23 25 SER HB3 H 3.850 0.003 2
235 23 25 SER C C 175.152 0.000 1
236 23 25 SER CA C 58.101 0.047 1
237 23 25 SER CB C 64.267 0.063 1
238 23 25 SER N N 119.605 0.013 1
239 24 26 THR H H 8.331 0.006 1
240 24 26 THR HA H 4.247 0.002 1
241 24 26 THR HB H 4.253 0.003 1
242 24 26 THR HG2 H 1.175 0.004 1
243 24 26 THR CA C 62.840 0.009 1
244 24 26 THR CB C 69.377 0.079 1
245 24 26 THR CG2 C 21.724 0.000 1
246 24 26 THR N N 116.320 0.024 1
247 25 27 ASP H H 8.301 0.003 1
248 25 27 ASP HA H 4.572 0.034 1
249 25 27 ASP HB2 H 2.717 0.020 2
250 25 27 ASP C C 177.002 0.000 1
251 25 27 ASP CA C 54.739 0.103 1
252 25 27 ASP CB C 41.170 0.009 1
253 25 27 ASP N N 122.507 0.026 1
254 26 28 SER H H 8.141 0.005 1
255 26 28 SER HA H 4.362 0.003 1
256 26 28 SER HB2 H 3.939 0.002 2
257 26 28 SER HB3 H 3.900 0.002 2
258 26 28 SER C C 175.059 0.000 1
259 26 28 SER CA C 59.371 0.036 1
260 26 28 SER CB C 63.871 0.021 1
261 26 28 SER N N 116.260 0.013 1
262 27 29 LEU H H 8.143 0.004 1
263 27 29 LEU HA H 4.265 0.004 1
264 27 29 LEU HB2 H 1.678 0.010 2
265 27 29 LEU HB3 H 1.507 0.004 2
266 27 29 LEU HG H 1.605 0.007 1
267 27 29 LEU HD1 H 0.881 0.004 2
268 27 29 LEU HD2 H 0.825 0.003 2
269 27 29 LEU C C 177.964 0.000 1
270 27 29 LEU CA C 55.885 0.063 1
271 27 29 LEU CB C 42.055 0.045 1
272 27 29 LEU CG C 27.201 0.000 1
273 27 29 LEU CD1 C 25.251 0.000 2
274 27 29 LEU CD2 C 25.312 0.000 2
275 27 29 LEU N N 123.490 0.030 1
276 28 30 GLY H H 8.214 0.006 1
277 28 30 GLY HA2 H 3.914 0.005 2
278 28 30 GLY HA3 H 3.823 0.004 2
279 28 30 GLY C C 174.615 0.000 1
280 28 30 GLY CA C 45.842 0.046 1
281 28 30 GLY N N 108.507 0.048 1
282 29 31 PHE H H 8.012 0.004 1
283 29 31 PHE HA H 4.541 0.009 1
284 29 31 PHE HB2 H 3.114 0.005 2
285 29 31 PHE HB3 H 3.038 0.003 2
286 29 31 PHE HD1 H 7.185 0.014 3
287 29 31 PHE HD2 H 7.185 0.014 3
288 29 31 PHE HE1 H 7.270 0.002 3
289 29 31 PHE HE2 H 7.270 0.002 3
290 29 31 PHE C C 175.286 0.000 1
291 29 31 PHE CA C 58.204 0.029 1
292 29 31 PHE CB C 39.341 0.018 1
293 29 31 PHE N N 120.296 0.136 1
294 30 32 GLN H H 8.386 0.005 1
295 30 32 GLN HA H 4.407 0.001 1
296 30 32 GLN HB2 H 2.090 0.002 2
297 30 32 GLN HB3 H 1.945 0.010 2
298 30 32 GLN HG2 H 2.277 0.004 2
299 30 32 GLN HE21 H 7.473 0.004 1
300 30 32 GLN HE22 H 6.857 0.001 1
301 30 32 GLN C C 175.868 0.000 1
302 30 32 GLN CA C 56.886 0.057 1
303 30 32 GLN CB C 29.336 0.015 1
304 30 32 GLN CG C 36.429 0.000 1
305 30 32 GLN N N 120.942 0.102 1
306 30 32 GLN NE2 N 112.736 0.014 1
307 31 33 HIS H H 8.376 0.006 1
308 31 33 HIS HA H 4.464 0.005 1
309 31 33 HIS HB2 H 3.108 0.006 2
310 31 33 HIS HB3 H 2.961 0.009 2
311 31 33 HIS C C 174.779 0.000 1
312 31 33 HIS CA C 55.775 0.051 1
313 31 33 HIS CB C 29.446 0.026 1
314 31 33 HIS N N 118.880 0.089 1
315 32 34 LEU H H 8.022 0.016 1
316 32 34 LEU HA H 4.506 0.006 1
317 32 34 LEU HB2 H 1.657 0.011 2
318 32 34 LEU HB3 H 1.579 0.005 2
319 32 34 LEU HG H 1.576 0.004 1
320 32 34 LEU HD1 H 0.846 0.011 2
321 32 34 LEU HD2 H 0.820 0.018 2
322 32 34 LEU C C 177.842 0.000 1
323 32 34 LEU CA C 55.349 0.129 1
324 32 34 LEU CB C 42.887 0.030 1
325 32 34 LEU CG C 27.180 0.000 1
326 32 34 LEU CD1 C 25.717 0.000 2
327 32 34 LEU CD2 C 25.029 0.000 2
328 32 34 LEU N N 123.106 0.078 1
329 33 35 THR H H 8.475 0.004 1
330 33 35 THR HA H 4.393 0.007 1
331 33 35 THR HB H 4.435 0.002 1
332 33 35 THR HG2 H 1.242 0.009 1
333 33 35 THR C C 174.894 0.000 1
334 33 35 THR CA C 61.760 0.023 1
335 33 35 THR CB C 70.514 0.044 1
336 33 35 THR CG2 C 21.796 0.000 1
337 33 35 THR N N 114.484 0.052 1
338 34 36 ASN H H 8.685 0.004 1
339 34 36 ASN HA H 4.547 0.004 1
340 34 36 ASN HB2 H 2.820 0.003 2
341 34 36 ASN HD21 H 7.672 0.002 1
342 34 36 ASN HD22 H 6.980 0.022 1
343 34 36 ASN C C 176.157 0.000 1
344 34 36 ASN CA C 54.746 0.057 1
345 34 36 ASN CB C 38.536 0.055 1
346 34 36 ASN N N 120.567 0.014 1
347 34 36 ASN ND2 N 113.765 0.008 1
348 35 37 GLU H H 8.476 0.006 1
349 35 37 GLU HA H 4.190 0.002 1
350 35 37 GLU HB2 H 1.968 0.005 2
351 35 37 GLU HG2 H 2.284 0.002 2
352 35 37 GLU C C 177.453 0.000 1
353 35 37 GLU CA C 58.201 0.024 1
354 35 37 GLU CB C 29.914 0.051 1
355 35 37 GLU N N 120.645 0.131 1
356 36 38 GLU H H 8.113 0.007 1
357 36 38 GLU HA H 4.189 0.007 1
358 36 38 GLU HB2 H 2.072 0.023 2
359 36 38 GLU HB3 H 2.040 0.010 2
360 36 38 GLU HG2 H 2.299 0.009 2
361 36 38 GLU C C 177.645 0.000 1
362 36 38 GLU CA C 57.609 0.032 1
363 36 38 GLU CB C 30.281 0.074 1
364 36 38 GLU CG C 33.938 0.000 1
365 36 38 GLU N N 121.294 0.053 1
366 37 39 ARG H H 8.285 0.003 1
367 37 39 ARG HA H 4.178 0.005 1
368 37 39 ARG HB2 H 1.885 0.002 2
369 37 39 ARG HB3 H 1.806 0.005 2
370 37 39 ARG HG2 H 1.643 0.008 2
371 37 39 ARG HG3 H 1.526 0.007 2
372 37 39 ARG HD2 H 3.172 0.004 2
373 37 39 ARG HE H 7.314 0.005 1
374 37 39 ARG C C 176.890 0.000 1
375 37 39 ARG CA C 57.516 0.050 1
376 37 39 ARG CB C 30.605 0.019 1
377 37 39 ARG CG C 27.533 0.002 1
378 37 39 ARG CD C 43.517 0.000 1
379 37 39 ARG N N 120.902 0.014 1
380 37 39 ARG NE N 85.320 0.000 1
381 38 40 ASN H H 8.286 0.006 1
382 38 40 ASN HA H 4.185 0.003 1
383 38 40 ASN HB2 H 2.817 0.013 2
384 38 40 ASN HD21 H 7.643 0.002 1
385 38 40 ASN HD22 H 6.887 0.001 1
386 38 40 ASN C C 175.684 0.000 1
387 38 40 ASN CA C 54.141 0.031 1
388 38 40 ASN CB C 38.840 0.014 1
389 38 40 ASN N N 119.205 0.028 1
390 38 40 ASN ND2 N 113.449 0.002 1
391 39 41 ASP H H 8.175 0.010 1
392 39 41 ASP HA H 4.647 0.006 1
393 39 41 ASP HB2 H 2.714 0.007 2
394 39 41 ASP C C 176.510 0.000 1
395 39 41 ASP CA C 55.128 0.054 1
396 39 41 ASP CB C 41.142 0.021 1
397 39 41 ASP N N 120.234 0.043 1
398 40 42 MET H H 8.096 0.010 1
399 40 42 MET HA H 4.502 0.005 1
400 40 42 MET HB2 H 2.055 0.024 2
401 40 42 MET HG2 H 2.593 0.022 2
402 40 42 MET HG3 H 2.525 0.013 2
403 40 42 MET CA C 56.458 0.028 1
404 40 42 MET CB C 33.518 0.017 1
405 40 42 MET CG C 32.090 0.013 1
406 40 42 MET N N 119.256 0.049 1
407 41 43 ILE H H 7.985 0.005 1
408 41 43 ILE HA H 4.402 0.004 1
409 41 43 ILE HB H 1.805 0.004 1
410 41 43 ILE HG12 H 1.442 0.004 2
411 41 43 ILE HG13 H 1.088 0.006 2
412 41 43 ILE HG2 H 0.697 0.010 1
413 41 43 ILE HD1 H 0.781 0.005 1
414 41 43 ILE CA C 61.133 0.127 1
415 41 43 ILE CB C 39.345 0.047 1
416 41 43 ILE CG1 C 27.701 0.010 1
417 41 43 ILE CG2 C 17.644 0.000 1
418 41 43 ILE CD1 C 13.251 0.000 1
419 41 43 ILE N N 120.829 0.016 1
420 42 44 SER H H 8.438 0.009 1
421 42 44 SER HA H 4.661 0.003 1
422 42 44 SER HB2 H 3.727 0.003 2
423 42 44 SER CA C 57.693 0.081 1
424 42 44 SER CB C 64.705 0.092 1
425 42 44 SER N N 119.972 0.050 1
426 43 45 TYR H H 8.430 0.008 1
427 43 45 TYR HA H 4.656 0.006 1
428 43 45 TYR HB2 H 3.025 0.003 2
429 43 45 TYR HB3 H 2.894 0.005 2
430 43 45 TYR HD1 H 7.058 0.005 3
431 43 45 TYR HD2 H 7.058 0.005 3
432 43 45 TYR HE1 H 6.710 0.002 3
433 43 45 TYR HE2 H 6.710 0.002 3
434 43 45 TYR CA C 58.169 0.005 1
435 43 45 TYR CB C 38.847 0.023 1
436 43 45 TYR N N 123.599 0.079 1
437 44 46 LYS H H 8.355 0.010 1
438 44 46 LYS HA H 4.424 0.008 1
439 44 46 LYS HB2 H 1.817 0.007 2
440 44 46 LYS HB3 H 1.774 0.007 2
441 44 46 LYS HG2 H 1.171 0.008 2
442 44 46 LYS HD2 H 1.476 0.005 2
443 44 46 LYS HE2 H 2.751 0.001 2
444 44 46 LYS CA C 55.283 0.165 1
445 44 46 LYS CB C 33.017 0.075 1
446 44 46 LYS CG C 24.223 0.000 1
447 44 46 LYS CD C 28.368 0.000 1
448 44 46 LYS CE C 41.955 0.000 1
449 44 46 LYS N N 123.106 0.046 1
450 45 47 GLU H H 8.683 0.011 1
451 45 47 GLU HA H 4.178 0.008 1
452 45 47 GLU HB2 H 1.988 0.005 2
453 45 47 GLU HG2 H 2.289 0.004 2
454 45 47 GLU CA C 57.980 0.009 1
455 45 47 GLU CB C 30.019 0.005 1
456 45 47 GLU CG C 33.967 0.000 1
457 45 47 GLU N N 122.633 0.019 1
458 46 48 ASN H H 8.299 0.004 1
459 46 48 ASN HA H 4.638 0.007 1
460 46 48 ASN HB2 H 2.976 0.009 2
461 46 48 ASN HB3 H 2.874 0.005 2
462 46 48 ASN HD21 H 7.543 0.005 1
463 46 48 ASN HD22 H 6.815 0.011 1
464 46 48 ASN C C 178.057 0.000 1
465 46 48 ASN CA C 53.471 0.017 1
466 46 48 ASN CB C 38.432 0.126 1
467 46 48 ASN ND2 N 112.333 0.008 1
468 47 49 GLY H H 8.257 0.006 1
469 47 49 GLY HA2 H 4.177 0.007 2
470 47 49 GLY HA3 H 3.830 0.007 2
471 47 49 GLY CA C 45.397 0.082 1
472 47 49 GLY N N 109.135 0.019 1
473 48 50 ASP H H 7.988 0.004 1
474 48 50 ASP HA H 4.915 0.005 1
475 48 50 ASP HB2 H 2.692 0.002 2
476 48 50 ASP HB3 H 2.634 0.005 2
477 48 50 ASP CA C 54.298 0.075 1
478 48 50 ASP CB C 41.920 0.051 1
479 48 50 ASP N N 121.128 0.016 1
480 49 51 VAL H H 8.492 0.008 1
481 49 51 VAL HA H 4.319 0.010 1
482 49 51 VAL HB H 1.974 0.006 1
483 49 51 VAL HG1 H 0.867 0.001 2
484 49 51 VAL HG2 H 0.720 0.004 2
485 49 51 VAL C C 175.200 0.000 1
486 49 51 VAL CA C 62.268 0.032 1
487 49 51 VAL CB C 33.580 0.082 1
488 49 51 VAL CG1 C 21.506 0.000 2
489 49 51 VAL CG2 C 21.673 0.000 2
490 49 51 VAL N N 121.648 0.101 1
491 50 52 HIS H H 8.930 0.005 1
492 50 52 HIS HA H 5.394 0.015 1
493 50 52 HIS HB2 H 3.009 0.012 2
494 50 52 HIS HB3 H 2.870 0.006 2
495 50 52 HIS HD2 H 6.851 0.001 1
496 50 52 HIS CA C 54.119 0.064 1
497 50 52 HIS CB C 31.105 0.039 1
498 50 52 HIS CD2 C 118.175 0.000 1
499 50 52 HIS N N 126.270 0.084 1
500 51 53 VAL H H 8.930 0.009 1
501 51 53 VAL HA H 4.405 0.008 1
502 51 53 VAL HB H 1.548 0.004 1
503 51 53 VAL HG1 H 0.863 0.004 2
504 51 53 VAL HG2 H 0.632 0.031 2
505 51 53 VAL C C 175.226 0.000 1
506 51 53 VAL CA C 61.766 0.074 1
507 51 53 VAL CB C 33.343 0.080 1
508 51 53 VAL CG1 C 21.914 0.000 2
509 51 53 VAL CG2 C 21.407 0.000 2
510 51 53 VAL N N 125.073 0.072 1
511 52 54 LEU H H 8.636 0.008 1
512 52 54 LEU HA H 5.183 0.005 1
513 52 54 LEU HB2 H 1.944 0.004 2
514 52 54 LEU HB3 H 1.357 0.005 2
515 52 54 LEU HG H 1.734 0.006 1
516 52 54 LEU HD1 H 0.911 0.027 2
517 52 54 LEU HD2 H 0.825 0.016 2
518 52 54 LEU C C 176.660 0.000 1
519 52 54 LEU CA C 54.390 0.098 1
520 52 54 LEU CB C 43.055 0.063 1
521 52 54 LEU CG C 27.477 0.000 1
522 52 54 LEU CD1 C 25.559 0.000 2
523 52 54 LEU CD2 C 23.352 0.000 2
524 52 54 LEU N N 126.850 0.051 1
525 53 55 THR H H 8.775 0.005 1
526 53 55 THR HA H 4.307 0.005 1
527 53 55 THR HB H 4.153 0.008 1
528 53 55 THR HG2 H 1.040 0.011 1
529 53 55 THR C C 176.021 0.000 1
530 53 55 THR CA C 58.635 0.067 1
531 53 55 THR CB C 69.525 0.124 1
532 53 55 THR CG2 C 19.547 0.000 1
533 53 55 THR N N 119.732 0.074 1
534 54 56 ILE H H 8.593 0.005 1
535 54 56 ILE HA H 5.563 0.005 1
536 54 56 ILE HB H 1.807 0.018 1
537 54 56 ILE HG12 H 1.744 0.019 2
538 54 56 ILE HG13 H 1.376 0.008 2
539 54 56 ILE HG2 H 1.007 0.006 1
540 54 56 ILE HD1 H 0.872 0.014 1
541 54 56 ILE C C 175.046 0.000 1
542 54 56 ILE CA C 59.750 0.037 1
543 54 56 ILE CB C 41.434 0.026 1
544 54 56 ILE CG1 C 28.714 0.020 1
545 54 56 ILE CG2 C 17.045 0.000 1
546 54 56 ILE CD1 C 14.090 0.000 1
547 54 56 ILE N N 124.186 0.066 1
548 55 57 CYS H H 9.696 0.006 1
549 55 57 CYS HA H 4.783 0.023 1
550 55 57 CYS HB2 H 3.533 0.009 2
551 55 57 CYS HB3 H 3.479 0.005 2
552 55 57 CYS C C 175.156 0.000 1
553 55 57 CYS CA C 58.184 0.011 1
554 55 57 CYS CB C 31.638 0.168 1
555 55 57 CYS N N 129.612 0.092 1
556 56 58 GLU H H 8.940 0.006 1
557 56 58 GLU HA H 3.983 0.003 1
558 56 58 GLU HB2 H 2.060 0.004 2
559 56 58 GLU HG2 H 2.359 0.007 2
560 56 58 GLU C C 176.320 0.000 1
561 56 58 GLU CA C 59.969 0.027 1
562 56 58 GLU CB C 29.466 0.047 1
563 56 58 GLU CG C 36.367 0.000 1
564 56 58 GLU N N 119.723 0.062 1
565 57 59 ASP H H 8.044 0.004 1
566 57 59 ASP HA H 4.482 0.003 1
567 57 59 ASP HB2 H 2.847 0.003 2
568 57 59 ASP HB3 H 2.709 0.005 2
569 57 59 ASP C C 179.432 0.000 1
570 57 59 ASP CA C 58.093 0.079 1
571 57 59 ASP CB C 41.284 0.045 1
572 57 59 ASP N N 121.062 0.121 1
573 58 60 CYS H H 9.100 0.006 1
574 58 60 CYS HA H 3.977 0.005 1
575 58 60 CYS HB2 H 3.068 0.009 2
576 58 60 CYS HB3 H 2.779 0.008 2
577 58 60 CYS C C 176.264 0.000 1
578 58 60 CYS CA C 65.134 0.072 1
579 58 60 CYS CB C 28.716 0.025 1
580 58 60 CYS N N 125.853 0.057 1
581 59 61 GLN H H 8.461 0.008 1
582 59 61 GLN HA H 4.077 0.010 1
583 59 61 GLN HB2 H 2.118 0.006 2
584 59 61 GLN HG2 H 2.313 0.012 2
585 59 61 GLN HE21 H 7.481 0.004 1
586 59 61 GLN HE22 H 6.741 0.002 1
587 59 61 GLN C C 177.828 0.000 1
588 59 61 GLN CA C 58.875 0.090 1
589 59 61 GLN CB C 29.036 0.198 1
590 59 61 GLN CG C 36.209 0.000 1
591 59 61 GLN N N 120.845 0.022 1
592 59 61 GLN NE2 N 114.366 0.008 1
593 60 62 GLU H H 7.862 0.006 1
594 60 62 GLU HA H 3.873 0.004 1
595 60 62 GLU HB2 H 2.119 0.007 2
596 60 62 GLU HG2 H 2.450 0.004 2
597 60 62 GLU HG3 H 2.301 0.012 2
598 60 62 GLU C C 178.294 0.000 1
599 60 62 GLU CA C 58.886 0.091 1
600 60 62 GLU CB C 29.206 0.106 1
601 60 62 GLU CG C 36.018 0.014 1
602 60 62 GLU N N 119.303 0.010 1
603 61 63 ALA H H 7.561 0.006 1
604 61 63 ALA HA H 4.052 0.006 1
605 61 63 ALA HB H 1.317 0.008 1
606 61 63 ALA C C 180.026 0.000 1
607 61 63 ALA CA C 54.550 0.018 1
608 61 63 ALA CB C 18.264 0.022 1
609 61 63 ALA N N 121.449 0.011 1
610 62 64 LEU H H 7.919 0.004 1
611 62 64 LEU HA H 4.060 0.002 1
612 62 64 LEU HB2 H 1.705 0.007 2
613 62 64 LEU HB3 H 1.386 0.007 2
614 62 64 LEU HG H 1.600 0.005 1
615 62 64 LEU HD1 H 0.689 0.003 2
616 62 64 LEU HD2 H 0.664 0.005 2
617 62 64 LEU CA C 56.989 0.029 1
618 62 64 LEU CB C 41.896 0.104 1
619 62 64 LEU CG C 26.939 0.000 1
620 62 64 LEU CD1 C 23.312 0.000 2
621 62 64 LEU CD2 C 25.078 0.000 2
622 62 64 LEU N N 120.154 0.022 1
623 63 65 ASP H H 8.003 0.004 1
624 63 65 ASP HA H 4.467 0.006 1
625 63 65 ASP HB2 H 2.714 0.005 2
626 63 65 ASP C C 177.264 0.000 1
627 63 65 ASP CA C 56.963 0.023 1
628 63 65 ASP CB C 40.774 0.025 1
629 63 65 ASP N N 119.593 0.011 1
630 64 66 ARG H H 7.706 0.004 1
631 64 66 ARG HA H 4.253 0.002 1
632 64 66 ARG HB2 H 1.885 0.005 2
633 64 66 ARG HB3 H 1.811 0.004 2
634 64 66 ARG HG2 H 1.721 0.005 2
635 64 66 ARG HG3 H 1.635 0.006 2
636 64 66 ARG HD2 H 3.168 0.006 2
637 64 66 ARG HE H 7.314 0.012 1
638 64 66 ARG CA C 56.146 0.446 1
639 64 66 ARG CB C 30.717 0.063 1
640 64 66 ARG CG C 27.400 0.011 1
641 64 66 ARG CD C 43.530 0.000 1
642 64 66 ARG N N 118.857 0.016 1
643 64 66 ARG NE N 85.403 0.000 1
644 65 67 ASN H H 8.001 0.005 1
645 65 67 ASN HA H 4.976 0.005 1
646 65 67 ASN HB2 H 2.910 0.003 2
647 65 67 ASN HB3 H 2.766 0.009 2
648 65 67 ASN HD21 H 7.757 0.002 1
649 65 67 ASN HD22 H 7.048 0.006 1
650 65 67 ASN CA C 51.225 0.061 1
651 65 67 ASN CB C 39.258 0.058 1
652 65 67 ASN N N 119.604 0.057 1
653 65 67 ASN ND2 N 113.697 0.008 1
654 66 68 PRO HA H 4.401 0.004 1
655 66 68 PRO HB2 H 2.234 0.004 2
656 66 68 PRO HB3 H 1.662 0.010 2
657 66 68 PRO HG2 H 1.993 0.005 2
658 66 68 PRO HG3 H 1.780 0.009 2
659 66 68 PRO HD2 H 3.754 0.004 2
660 66 68 PRO HD3 H 3.729 0.006 2
661 66 68 PRO C C 176.923 0.000 1
662 66 68 PRO CA C 63.978 0.002 1
663 66 68 PRO CB C 32.103 0.122 1
664 66 68 PRO CG C 27.178 0.005 1
665 66 68 PRO CD C 50.792 0.005 1
666 67 69 HIS H H 8.305 0.006 1
667 67 69 HIS HA H 4.657 0.004 1
668 67 69 HIS HB2 H 3.235 0.004 2
669 67 69 HIS HB3 H 3.090 0.006 2
670 67 69 HIS HD2 H 7.224 0.001 1
671 67 69 HIS C C 174.651 0.000 1
672 67 69 HIS CA C 55.320 0.039 1
673 67 69 HIS CB C 28.875 0.063 1
674 67 69 HIS CD2 C 119.938 0.000 1
675 67 69 HIS N N 117.403 0.041 1
676 68 70 TYR H H 7.953 0.006 1
677 68 70 TYR HA H 4.398 0.003 1
678 68 70 TYR HB2 H 3.016 0.003 2
679 68 70 TYR HB3 H 2.926 0.007 2
680 68 70 TYR HD1 H 6.973 0.003 3
681 68 70 TYR HD2 H 6.973 0.003 3
682 68 70 TYR HE1 H 6.742 0.002 3
683 68 70 TYR HE2 H 6.742 0.002 3
684 68 70 TYR C C 175.890 0.000 1
685 68 70 TYR CA C 58.872 0.039 1
686 68 70 TYR CB C 38.838 0.009 1
687 68 70 TYR N N 121.970 0.019 1
688 69 71 HIS H H 8.312 0.003 1
689 69 71 HIS HA H 4.679 0.003 1
690 69 71 HIS HB2 H 3.247 0.003 2
691 69 71 HIS HB3 H 3.132 0.010 2
692 69 71 HIS C C 174.133 0.000 1
693 69 71 HIS CA C 55.745 0.034 1
694 69 71 HIS CB C 29.445 0.012 1
695 69 71 HIS N N 121.001 0.036 1
696 70 72 GLU H H 8.058 0.012 1
697 70 72 GLU HA H 4.169 0.005 1
698 70 72 GLU HB2 H 1.894 0.011 2
699 70 72 GLU HG2 H 2.139 0.007 2
700 70 72 GLU CA C 56.509 0.089 1
701 70 72 GLU CB C 30.337 0.058 1
702 70 72 GLU CG C 36.173 0.000 1
703 70 72 GLU N N 121.968 0.015 1
704 71 73 TYR H H 8.183 0.006 1
705 71 73 TYR HA H 4.552 0.002 1
706 71 73 TYR HB2 H 2.965 0.004 2
707 71 73 TYR HB3 H 2.893 0.006 2
708 71 73 TYR HD1 H 7.064 0.007 3
709 71 73 TYR HD2 H 7.064 0.007 3
710 71 73 TYR HE1 H 6.751 0.003 3
711 71 73 TYR HE2 H 6.751 0.003 3
712 71 73 TYR CA C 57.739 0.152 1
713 71 73 TYR CB C 38.902 0.057 1
714 71 73 TYR N N 121.921 0.033 1
715 72 74 HIS H H 8.187 0.004 1
716 72 74 HIS HA H 4.696 0.005 1
717 72 74 HIS HB2 H 3.225 0.001 2
718 72 74 HIS HB3 H 3.125 0.009 2
719 72 74 HIS C C 173.654 0.000 1
720 72 74 HIS CA C 55.292 0.068 1
721 72 74 HIS CB C 29.917 0.042 1
722 72 74 HIS N N 121.675 0.042 1
723 73 75 THR H H 7.980 0.005 1
724 73 75 THR HA H 4.114 0.000 1
725 73 75 THR HB H 4.288 0.000 1
726 73 75 THR HG2 H 1.175 0.004 1
727 73 75 THR CA C 63.544 0.050 1
728 73 75 THR CB C 70.543 0.062 1
729 73 75 THR CG2 C 22.061 0.000 1
730 73 75 THR N N 121.057 0.031 1
stop_
save_