data_30655
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution NMR structure of the DNAJB6b deltaST variant (Aligned on the J domain)
;
_BMRB_accession_number 30655
_BMRB_flat_file_name bmr30655.str
_Entry_type original
_Submission_date 2019-08-22
_Accession_date 2019-08-22
_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 Karamanos T. K. .
2 Clore G. M. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 201
"13C chemical shifts" 535
"15N chemical shifts" 159
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2019-10-04 original BMRB .
stop_
_Original_release_date 2019-09-18
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Unravelling the structure and dynamics of the human DNAJB6b chaperone by NMR reveals insights into Hsp40-mediated proteostasis
;
_Citation_status 'in preparation'
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Karamanos T. K. .
2 Tugarinov V. T. .
3 Clore G. M. .
stop_
_Journal_abbreviation 'To be published'
_Journal_volume .
_Journal_issue .
_Journal_CSD 0353
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year .
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'DnaJ homolog subfamily B member 6'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
entity_1 $entity_1
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 21831.303
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 190
_Mol_residue_sequence
;
GMVDYYEVLGVQRHASPEDI
KKAYRKLALKWHPDKNPENK
EEAERKFKQVAEAYEVLSDA
KKRDIYDKYGKEGLNGGGGG
GSHFDSPFEFGFTFRNPDDV
FREFFGGRDPFSFDFFEDPF
EDFFGNRRGPRGGMGNFKSI
STSTKMVNGRKITTKRIVEN
GQERVEVEEDGQLKSLTING
KEQLLRLDNK
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 MET 3 VAL 4 ASP 5 TYR
6 TYR 7 GLU 8 VAL 9 LEU 10 GLY
11 VAL 12 GLN 13 ARG 14 HIS 15 ALA
16 SER 17 PRO 18 GLU 19 ASP 20 ILE
21 LYS 22 LYS 23 ALA 24 TYR 25 ARG
26 LYS 27 LEU 28 ALA 29 LEU 30 LYS
31 TRP 32 HIS 33 PRO 34 ASP 35 LYS
36 ASN 37 PRO 38 GLU 39 ASN 40 LYS
41 GLU 42 GLU 43 ALA 44 GLU 45 ARG
46 LYS 47 PHE 48 LYS 49 GLN 50 VAL
51 ALA 52 GLU 53 ALA 54 TYR 55 GLU
56 VAL 57 LEU 58 SER 59 ASP 60 ALA
61 LYS 62 LYS 63 ARG 64 ASP 65 ILE
66 TYR 67 ASP 68 LYS 69 TYR 70 GLY
71 LYS 72 GLU 73 GLY 74 LEU 75 ASN
76 GLY 77 GLY 78 GLY 79 GLY 80 GLY
81 GLY 82 SER 83 HIS 84 PHE 85 ASP
86 SER 87 PRO 88 PHE 89 GLU 90 PHE
91 GLY 92 PHE 93 THR 94 PHE 95 ARG
96 ASN 97 PRO 98 ASP 99 ASP 100 VAL
101 PHE 102 ARG 103 GLU 104 PHE 105 PHE
106 GLY 107 GLY 108 ARG 109 ASP 110 PRO
111 PHE 112 SER 113 PHE 114 ASP 115 PHE
116 PHE 117 GLU 118 ASP 119 PRO 120 PHE
121 GLU 122 ASP 123 PHE 124 PHE 125 GLY
126 ASN 127 ARG 128 ARG 129 GLY 130 PRO
131 ARG 132 GLY 133 GLY 134 MET 135 GLY
136 ASN 137 PHE 138 LYS 139 SER 140 ILE
141 SER 142 THR 143 SER 144 THR 145 LYS
146 MET 147 VAL 148 ASN 149 GLY 150 ARG
151 LYS 152 ILE 153 THR 154 THR 155 LYS
156 ARG 157 ILE 158 VAL 159 GLU 160 ASN
161 GLY 162 GLN 163 GLU 164 ARG 165 VAL
166 GLU 167 VAL 168 GLU 169 GLU 170 ASP
171 GLY 172 GLN 173 LEU 174 LYS 175 SER
176 LEU 177 THR 178 ILE 179 ASN 180 GLY
181 LYS 182 GLU 183 GLN 184 LEU 185 LEU
186 ARG 187 LEU 188 ASP 189 ASN 190 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
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Gene_mnemonic
$entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'DNAJB6, HSJ2, MRJ, MSJ1'
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
$entity_1 'recombinant technology' . . . BL21(DE3) Plasmid pET15b
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details
;
2e-04 M [U-13C; U-15N; U-2H] DNAJB6b deltaST variant.
This variant is missing residues 132-183 in comparison to the full-length DNAJB6b,
5e-05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate,
90% H2O/10% D2O
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 2e-04 M '[U-13C; U-15N; U-2H]'
'sodium chloride' 5e-05 M 'natural abundance'
'sodium azide' 0.02 '% w/v' 'natural abundance'
'sodium phosphate' 0.02 M 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details
;
2e-04 M [ILV-CH3; U-13C; U-15N; U-2H] DNAJB6b deltaST variant.
This variant is missing residues 132-183 in comparison to the full-length DNAJB6b,
0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate, 100% D2O
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 2e-04 M '[ILV-CH3; U-13C; U-15N; U-2H]'
'sodium chloride' 0.05 M 'natural abundance'
'sodium azide' 0.02 '% w/v' 'natural abundance'
'sodium phosphate' 0.02 M 'natural abundance'
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type solution
_Details
;
2e-04 M [ILV-CH3; U-15N; U-2H] DNAJB6b deltaST variant.
This variant is missing residues 132-183 in comparison to the full-length DNAJB6b,
0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate, 100% D2O
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 2e-04 M '[ILV-CH3; U-15N; U-2H]'
'sodium chloride' 0.05 M 'natural abundance'
'sodium azide' 0.02 '% w/v' 'natural abundance'
'sodium phosphate' 0.02 M 'natural abundance'
stop_
save_
save_sample_4
_Saveframe_category sample
_Sample_type solution
_Details
;
2e-04 M [U-13C; U-15N] DNAJB6b deltaST variant.
This variant is missing residues 132-183 in comparison to the full-length DNAJB6b,
0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate, 90% H2O/10% D2O
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 2e-04 M '[U-13C; U-15N]'
'sodium chloride' 0.05 M 'natural abundance'
'sodium azide' 0.02 '% w/v' 'natural abundance'
'sodium phosphate' 0.02 M 'natural abundance'
stop_
save_
save_sample_5
_Saveframe_category sample
_Sample_type solution
_Details
;
2e-04 M [U-15N;U-2H] DNAJB6b deltaST variant.
This variant is missing residues 132-183 in comparison to the full-length DNAJB6b,
0.05 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate, 90% H2O/10% D2O
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 2e-04 M [U-15N;U-2H]
'sodium chloride' 0.05 M 'natural abundance'
'sodium azide' 0.02 '% w/v' 'natural abundance'
'sodium phosphate' 0.02 M 'natural abundance'
stop_
save_
save_sample_6
_Saveframe_category sample
_Sample_type 'filamentous virus'
_Details
;
2e-04 M [U-15N;U-2H] DNAJB6b deltaST variant.
This variant is missing residues 132-183 in comparison to the full-length DNAJB6b,
0.1 M sodium chloride, 0.02 % w/v sodium azide, 0.02 M sodium phosphate, 90% H2O/10% D2O
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 2e-04 M [U-15N;U-2H]
'sodium chloride' 0.1 M 'natural abundance'
'sodium azide' 0.02 '% w/v' 'natural abundance'
'sodium phosphate' 0.02 M 'natural abundance'
stop_
save_
save_sample_7
_Saveframe_category sample
_Sample_type 'gel solution'
_Details
;
2e-04 M [U-15N;U-2H] DNAJB6b deltaST variant.
This variant is missing residues 132-183 in comparison to the full-length DNAJB6b,
0.05 M sodium chloride, 0.02 % w/v sodium azide, 2e-05 M sodium phosphate, 90% H2O/10% D2O
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 2e-04 M [U-15N;U-2H]
'sodium chloride' 0.05 M 'natural abundance'
'sodium azide' 0.02 '% w/v' 'natural abundance'
'sodium phosphate' 2e-05 M 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name CS-ROSETTA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Shen, Vernon, Baker and Bax' . .
stop_
loop_
_Task
refinement
'structure calculation'
stop_
_Details .
save_
save_software_2
_Saveframe_category software
_Name 'CcpNmr 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 NMRDraw
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
'peak picking'
stop_
_Details .
save_
save_software_5
_Saveframe_category software
_Name 'X-PLOR NIH'
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Schwieters, Kuszewski, Tjandra and Clore' . .
stop_
loop_
_Task
'structure calculation'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model 'AVANCE III'
_Field_strength 500
_Details .
save_
save_NMR_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model 'AVANCE III'
_Field_strength 600
_Details .
save_
save_NMR_spectrometer_3
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model 'AVANCE III'
_Field_strength 800
_Details .
save_
save_NMR_spectrometer_4
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model 'AVANCE III'
_Field_strength 900
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_TROSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N TROSY'
_Sample_label $sample_1
save_
save_3D_HNCACB_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_HNCA_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_1
save_
save_3D_HNCO_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_2D_1H-13C_HMQC_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HMQC'
_Sample_label $sample_3
save_
save_3D_HMCM(CBCA)CO_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HMCM(CBCA)CO'
_Sample_label $sample_2
save_
save_3D_HHN_NOESY-TROSY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HHN NOESY-TROSY'
_Sample_label $sample_5
save_
save_3D_HHC_NOESY-HMQC_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HHC NOESY-HMQC'
_Sample_label $sample_3
save_
save_3D_HHC_HMQC-NOESY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HHC HMQC-NOESY'
_Sample_label $sample_3
save_
save_3D_HMCMCBCA_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HMCMCBCA'
_Sample_label $sample_2
save_
save_3D_HCC_HMQC-NOESY-HMQC_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCC HMQC-NOESY-HMQC'
_Sample_label $sample_3
save_
save_2D_HN_PRE_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D HN PRE'
_Sample_label $sample_5
save_
save_3D_HNCO_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_4
save_
save_2D_1H-13C_HMQC_constant_time_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HMQC constant time'
_Sample_label $sample_2
save_
save_2D_HN_ARTSY_PF1_15
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D HN ARTSY PF1'
_Sample_label $sample_6
save_
save_2D_HN_ARTSY_PegHex_16
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D HN ARTSY PegHex'
_Sample_label $sample_7
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' 87 5 mM
pH 6.7 . pH
pressure 1 . atm
temperature 298 . K
stop_
save_
save_sample_conditions_2
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 145 . mM
pH 7 0.1 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
water C 13 protons ppm 4.78 internal indirect . . . 0.101
water H 1 protons ppm 4.78 internal direct . . . 1.00
water N 15 protons ppm 4.78 internal indirect . . . 0.251
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 TROSY'
'3D HNCACB'
'3D HNCA'
'3D HNCO'
'2D 1H-13C HMQC'
'3D HMCM(CBCA)CO'
'3D HHN NOESY-TROSY'
'3D HHC NOESY-HMQC'
'3D HHC HMQC-NOESY'
'3D HMCMCBCA'
'3D HCC HMQC-NOESY-HMQC'
'2D HN PRE'
'2D 1H-13C HMQC constant time'
'2D HN ARTSY PF1'
'2D HN ARTSY PegHex'
stop_
loop_
_Sample_label
$sample_1
$sample_3
$sample_2
$sample_5
$sample_4
$sample_6
$sample_7
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 2 2 MET C C 175.753 . 1
2 2 2 MET CA C 55.474 . 1
3 2 2 MET CB C 33.708 . 1
4 3 3 VAL H H 8.126 0.071 1
5 3 3 VAL HG1 H 0.649 0.003 2
6 3 3 VAL HG2 H 0.752 0.002 2
7 3 3 VAL C C 174.457 . 1
8 3 3 VAL CA C 61.982 0.003 1
9 3 3 VAL CB C 32.922 0.007 1
10 3 3 VAL CG1 C 20.827 0.063 2
11 3 3 VAL CG2 C 20.663 0.053 2
12 3 3 VAL N N 123.088 0.063 1
13 4 4 ASP H H 8.522 0.03 1
14 4 4 ASP C C 176.924 . 1
15 4 4 ASP CA C 52.394 0.006 1
16 4 4 ASP CB C 41.966 0.002 1
17 4 4 ASP N N 125.255 0.085 1
18 5 5 TYR H H 7.775 0.004 1
19 5 5 TYR C C 177.296 . 1
20 5 5 TYR CA C 59.295 0.005 1
21 5 5 TYR CB C 38.317 0.048 1
22 5 5 TYR N N 123.224 0.035 1
23 6 6 TYR H H 7.998 0.005 1
24 6 6 TYR C C 178.256 . 1
25 6 6 TYR CA C 62.486 0.018 1
26 6 6 TYR CB C 36.027 0.008 1
27 6 6 TYR N N 116.727 0.044 1
28 7 7 GLU H H 7.659 0.005 1
29 7 7 GLU C C 180.399 . 1
30 7 7 GLU CA C 58.879 0.033 1
31 7 7 GLU CB C 29.509 0.0 1
32 7 7 GLU N N 120.227 0.035 1
33 8 8 VAL H H 8.087 0.012 1
34 8 8 VAL HG1 H 0.822 0.004 2
35 8 8 VAL HG2 H 1.019 0.002 2
36 8 8 VAL C C 177.616 . 1
37 8 8 VAL CA C 66.225 0.049 1
38 8 8 VAL CB C 31.669 0.09 1
39 8 8 VAL CG1 C 21.889 0.032 2
40 8 8 VAL CG2 C 22.731 0.027 2
41 8 8 VAL N N 119.846 0.021 1
42 9 9 LEU H H 7.044 0.003 1
43 9 9 LEU HD1 H 0.848 0.005 2
44 9 9 LEU HD2 H 0.956 0.005 2
45 9 9 LEU C C 175.820 0.144 1
46 9 9 LEU CA C 54.528 0.067 1
47 9 9 LEU CB C 42.476 0.024 1
48 9 9 LEU CG C 26.201 . 1
49 9 9 LEU CD1 C 26.224 0.024 2
50 9 9 LEU CD2 C 22.734 0.024 2
51 9 9 LEU N N 113.556 0.028 1
52 10 10 GLY H H 7.973 0.011 1
53 10 10 GLY C C 175.623 . 1
54 10 10 GLY CA C 46.623 0.013 1
55 10 10 GLY N N 109.003 0.078 1
56 11 11 VAL H H 7.959 0.007 1
57 11 11 VAL HG1 H 0.936 0.002 2
58 11 11 VAL HG2 H 0.768 0.002 2
59 11 11 VAL C C 174.849 . 1
60 11 11 VAL CA C 58.258 0.049 1
61 11 11 VAL CB C 34.851 0.079 1
62 11 11 VAL CG1 C 18.874 0.037 2
63 11 11 VAL CG2 C 21.688 0.035 2
64 11 11 VAL N N 110.516 0.034 1
65 12 12 GLN H H 8.350 0.006 1
66 12 12 GLN C C 176.843 . 1
67 12 12 GLN CA C 54.627 0.006 1
68 12 12 GLN CB C 29.818 0.011 1
69 12 12 GLN N N 117.899 0.033 1
70 13 13 ARG H H 8.268 0.008 1
71 13 13 ARG C C 176.794 . 1
72 13 13 ARG CA C 58.238 0.003 1
73 13 13 ARG CB C 29.257 . 1
74 13 13 ARG N N 117.675 0.028 1
75 14 14 HIS H H 7.342 0.011 1
76 14 14 HIS C C 174.754 . 1
77 14 14 HIS CA C 54.454 0.02 1
78 14 14 HIS CB C 28.600 0.007 1
79 14 14 HIS N N 112.492 0.024 1
80 15 15 ALA H H 7.532 0.007 1
81 15 15 ALA C C 177.779 . 1
82 15 15 ALA CA C 52.911 0.006 1
83 15 15 ALA CB C 19.638 0.012 1
84 15 15 ALA N N 122.542 0.076 1
85 16 16 SER H H 9.420 0.007 1
86 16 16 SER CA C 56.534 . 1
87 16 16 SER CB C 63.826 . 1
88 16 16 SER N N 120.254 0.028 1
89 17 17 PRO C C 179.701 . 1
90 17 17 PRO CA C 65.986 . 1
91 17 17 PRO CB C 32.029 . 1
92 18 18 GLU H H 8.388 0.005 1
93 18 18 GLU C C 178.631 . 1
94 18 18 GLU CA C 59.898 . 1
95 18 18 GLU CB C 29.335 0.006 1
96 18 18 GLU N N 117.139 0.019 1
97 19 19 ASP H H 8.095 0.006 1
98 19 19 ASP C C 179.862 . 1
99 19 19 ASP CA C 57.579 0.016 1
100 19 19 ASP CB C 41.187 0.017 1
101 19 19 ASP N N 121.616 0.027 1
102 20 20 ILE H H 7.926 0.005 1
103 20 20 ILE HD1 H 0.708 0.006 1
104 20 20 ILE C C 176.987 . 1
105 20 20 ILE CA C 65.086 0.047 1
106 20 20 ILE CB C 37.880 0.019 1
107 20 20 ILE CG1 C 29.598 . 1
108 20 20 ILE CD1 C 13.131 0.038 1
109 20 20 ILE N N 121.596 0.027 1
110 21 21 LYS H H 8.003 0.008 1
111 21 21 LYS C C 179.415 . 1
112 21 21 LYS CA C 60.952 0.0 1
113 21 21 LYS CB C 33.173 . 1
114 21 21 LYS N N 119.478 0.064 1
115 22 22 LYS H H 8.212 0.004 1
116 22 22 LYS C C 179.027 . 1
117 22 22 LYS CA C 59.915 0.014 1
118 22 22 LYS CB C 32.925 0.066 1
119 22 22 LYS N N 117.437 0.029 1
120 23 23 ALA H H 7.840 0.005 1
121 23 23 ALA C C 177.317 . 1
122 23 23 ALA CA C 55.037 0.023 1
123 23 23 ALA CB C 19.592 0.002 1
124 23 23 ALA N N 122.078 0.032 1
125 24 24 TYR H H 8.221 0.005 1
126 24 24 TYR C C 175.258 . 1
127 24 24 TYR CA C 62.313 0.008 1
128 24 24 TYR CB C 38.795 0.02 1
129 24 24 TYR N N 117.456 0.036 1
130 25 25 ARG H H 8.003 0.007 1
131 25 25 ARG C C 176.952 . 1
132 25 25 ARG CA C 59.769 0.01 1
133 25 25 ARG CB C 30.295 0.014 1
134 25 25 ARG N N 117.160 0.027 1
135 26 26 LYS H H 7.259 0.005 1
136 26 26 LYS C C 179.873 . 1
137 26 26 LYS CA C 59.101 0.044 1
138 26 26 LYS CB C 32.892 0.025 1
139 26 26 LYS N N 112.944 0.037 1
140 27 27 LEU H H 8.107 0.002 1
141 27 27 LEU HD1 H 1.054 0.001 2
142 27 27 LEU HD2 H 1.098 0.003 2
143 27 27 LEU C C 178.395 . 1
144 27 27 LEU CA C 57.553 0.054 1
145 27 27 LEU CB C 43.390 0.079 1
146 27 27 LEU CG C 27.359 . 1
147 27 27 LEU CD1 C 22.897 0.027 2
148 27 27 LEU CD2 C 26.924 0.064 2
149 27 27 LEU N N 119.730 0.024 1
150 28 28 ALA H H 9.423 0.003 1
151 28 28 ALA C C 179.298 . 1
152 28 28 ALA CA C 55.381 0.003 1
153 28 28 ALA CB C 17.495 0.022 1
154 28 28 ALA N N 123.265 . 1
155 29 29 LEU H H 7.138 0.002 1
156 29 29 LEU HD1 H 0.430 0.002 2
157 29 29 LEU HD2 H 0.795 0.004 2
158 29 29 LEU C C 179.283 . 1
159 29 29 LEU CA C 57.250 0.074 1
160 29 29 LEU CB C 41.512 0.062 1
161 29 29 LEU CG C 26.416 . 1
162 29 29 LEU CD1 C 22.714 0.016 2
163 29 29 LEU CD2 C 25.408 0.014 2
164 29 29 LEU N N 111.999 0.027 1
165 30 30 LYS H H 7.488 0.005 1
166 30 30 LYS C C 178.722 . 1
167 30 30 LYS CA C 58.911 0.017 1
168 30 30 LYS CB C 33.191 0.003 1
169 30 30 LYS N N 118.248 0.031 1
170 31 31 TRP H H 8.162 0.005 1
171 31 31 TRP HE1 H 10.403 0.004 1
172 31 31 TRP C C 173.038 . 1
173 31 31 TRP CA C 56.515 . 1
174 31 31 TRP CB C 29.680 0.02 1
175 31 31 TRP N N 114.486 0.026 1
176 31 31 TRP NE1 N 126.788 . 1
177 32 32 HIS H H 7.052 0.006 1
178 32 32 HIS CA C 56.676 . 1
179 32 32 HIS CB C 30.857 . 1
180 32 32 HIS N N 120.672 0.035 1
181 33 33 PRO C C 174.148 . 1
182 33 33 PRO CA C 63.612 . 1
183 33 33 PRO CB C 32.023 . 1
184 34 34 ASP H H 8.321 0.007 1
185 34 34 ASP CA C 58.102 . 1
186 34 34 ASP CB C 39.288 . 1
187 34 34 ASP N N 118.506 0.042 1
188 35 35 LYS H H 7.923 0.002 1
189 35 35 LYS C C 175.897 . 1
190 35 35 LYS CA C 56.809 . 1
191 35 35 LYS CB C 30.606 0.029 1
192 35 35 LYS N N 120.974 0.036 1
193 36 36 ASN H H 8.263 0.005 1
194 36 36 ASN CA C 54.216 . 1
195 36 36 ASN CB C 41.621 . 1
196 36 36 ASN N N 120.833 0.07 1
197 37 37 PRO C C 178.505 . 1
198 37 37 PRO CA C 65.373 . 1
199 37 37 PRO CB C 31.617 . 1
200 38 38 GLU H H 8.789 0.001 1
201 38 38 GLU C C 176.082 . 1
202 38 38 GLU CA C 56.787 0.008 1
203 38 38 GLU CB C 29.473 0.004 1
204 38 38 GLU N N 117.008 0.038 1
205 39 39 ASN H H 7.892 0.007 1
206 39 39 ASN C C 175.214 . 1
207 39 39 ASN CA C 52.144 0.023 1
208 39 39 ASN CB C 39.025 0.001 1
209 39 39 ASN N N 120.361 0.025 1
210 40 40 LYS H H 8.063 0.001 1
211 40 40 LYS C C 178.245 . 1
212 40 40 LYS CA C 60.856 0.035 1
213 40 40 LYS CB C 33.265 0.011 1
214 40 40 LYS N N 121.777 0.027 1
215 41 41 GLU H H 8.564 0.005 1
216 41 41 GLU C C 179.559 . 1
217 41 41 GLU CA C 60.174 0.005 1
218 41 41 GLU CB C 29.039 0.006 1
219 41 41 GLU N N 118.541 0.037 1
220 42 42 GLU H H 8.220 0.008 1
221 42 42 GLU C C 175.124 . 1
222 42 42 GLU CA C 58.779 . 1
223 42 42 GLU CB C 29.467 0.035 1
224 42 42 GLU N N 120.291 0.023 1
225 43 43 ALA H H 8.149 0.005 1
226 43 43 ALA C C 178.504 . 1
227 43 43 ALA CA C 55.743 0.006 1
228 43 43 ALA CB C 18.104 0.008 1
229 43 43 ALA N N 120.319 0.044 1
230 44 44 GLU H H 8.789 0.003 1
231 44 44 GLU C C 179.649 . 1
232 44 44 GLU CA C 60.293 0.025 1
233 44 44 GLU CB C 29.636 0.012 1
234 44 44 GLU N N 116.464 0.024 1
235 45 45 ARG H H 7.485 0.01 1
236 45 45 ARG C C 175.056 . 1
237 45 45 ARG CA C 59.584 0.002 1
238 45 45 ARG CB C 30.354 0.001 1
239 45 45 ARG N N 118.959 0.03 1
240 46 46 LYS H H 8.236 0.003 1
241 46 46 LYS C C 178.342 . 1
242 46 46 LYS CA C 58.353 0.006 1
243 46 46 LYS CB C 31.268 0.005 1
244 46 46 LYS N N 120.777 0.039 1
245 47 47 PHE H H 9.536 0.002 1
246 47 47 PHE CA C 62.108 0.005 1
247 47 47 PHE CB C 39.992 0.01 1
248 47 47 PHE N N 120.742 0.026 1
249 48 48 LYS H H 7.822 0.009 1
250 48 48 LYS C C 178.169 . 1
251 48 48 LYS CA C 59.518 . 1
252 48 48 LYS CB C 32.800 . 1
253 48 48 LYS N N 118.884 0.028 1
254 49 49 GLN H H 7.859 0.005 1
255 49 49 GLN C C 178.638 . 1
256 49 49 GLN CA C 59.323 . 1
257 49 49 GLN CB C 29.267 0.005 1
258 49 49 GLN N N 119.180 0.018 1
259 50 50 VAL H H 8.575 0.006 1
260 50 50 VAL HG1 H 0.999 0.004 2
261 50 50 VAL HG2 H 0.911 0.004 2
262 50 50 VAL C C 177.054 . 1
263 50 50 VAL CA C 65.936 0.073 1
264 50 50 VAL CB C 32.167 0.12 1
265 50 50 VAL CG1 C 23.005 0.048 2
266 50 50 VAL CG2 C 21.968 0.034 2
267 50 50 VAL N N 118.178 0.044 1
268 51 51 ALA H H 7.344 0.005 1
269 51 51 ALA C C 178.913 . 1
270 51 51 ALA CA C 55.684 0.001 1
271 51 51 ALA CB C 18.129 0.011 1
272 51 51 ALA N N 121.723 0.021 1
273 52 52 GLU H H 7.713 0.002 1
274 52 52 GLU C C 177.588 . 1
275 52 52 GLU CA C 59.180 0.015 1
276 52 52 GLU CB C 29.736 . 1
277 52 52 GLU N N 118.283 0.021 1
278 53 53 ALA H H 7.672 0.01 1
279 53 53 ALA C C 178.852 . 1
280 53 53 ALA CA C 54.060 0.013 1
281 53 53 ALA CB C 19.299 0.011 1
282 53 53 ALA N N 116.935 0.073 1
283 54 54 TYR H H 8.166 0.01 1
284 54 54 TYR C C 178.184 . 1
285 54 54 TYR CA C 61.704 . 1
286 54 54 TYR CB C 39.909 0.002 1
287 54 54 TYR N N 116.194 0.033 1
288 55 55 GLU H H 8.737 0.006 1
289 55 55 GLU C C 177.803 . 1
290 55 55 GLU CA C 61.831 0.016 1
291 55 55 GLU CB C 30.668 0.032 1
292 55 55 GLU N N 121.568 0.02 1
293 56 56 VAL H H 7.150 0.005 1
294 56 56 VAL HG1 H 0.583 0.004 2
295 56 56 VAL HG2 H 0.299 0.002 2
296 56 56 VAL C C 175.534 . 1
297 56 56 VAL CA C 65.769 0.052 1
298 56 56 VAL CB C 31.695 0.096 1
299 56 56 VAL CG1 C 20.757 0.037 2
300 56 56 VAL CG2 C 22.852 0.033 2
301 56 56 VAL N N 114.616 0.025 1
302 57 57 LEU H H 7.777 0.006 1
303 57 57 LEU HD1 H 0.261 0.005 2
304 57 57 LEU HD2 H 0.057 0.004 2
305 57 57 LEU C C 177.604 . 1
306 57 57 LEU CA C 56.459 0.009 1
307 57 57 LEU CB C 41.409 0.058 1
308 57 57 LEU CG C 25.381 . 1
309 57 57 LEU CD1 C 22.176 0.029 2
310 57 57 LEU CD2 C 24.732 0.058 2
311 57 57 LEU N N 110.350 0.024 1
312 58 58 SER H H 7.877 0.001 1
313 58 58 SER C C 173.470 . 1
314 58 58 SER CA C 59.146 0.007 1
315 58 58 SER CB C 64.115 0.002 1
316 58 58 SER N N 109.586 0.023 1
317 59 59 ASP H H 6.806 0.003 1
318 59 59 ASP C C 174.735 . 1
319 59 59 ASP CA C 52.299 0.002 1
320 59 59 ASP CB C 43.824 0.006 1
321 59 59 ASP N N 124.429 0.027 1
322 60 60 ALA H H 8.847 0.01 1
323 60 60 ALA C C 179.910 . 1
324 60 60 ALA CA C 55.760 0.025 1
325 60 60 ALA CB C 18.840 0.004 1
326 60 60 ALA N N 127.618 0.044 1
327 61 61 LYS H H 7.954 0.008 1
328 61 61 LYS C C 179.761 . 1
329 61 61 LYS CA C 59.061 0.003 1
330 61 61 LYS CB C 32.117 0.037 1
331 61 61 LYS N N 115.791 0.021 1
332 62 62 LYS H H 8.007 0.01 1
333 62 62 LYS C C 178.118 . 1
334 62 62 LYS CA C 60.232 . 1
335 62 62 LYS CB C 32.904 0.01 1
336 62 62 LYS N N 120.268 0.052 1
337 63 63 ARG H H 9.199 0.006 1
338 63 63 ARG C C 177.036 . 1
339 63 63 ARG CA C 60.347 0.008 1
340 63 63 ARG CB C 29.913 0.058 1
341 63 63 ARG N N 121.408 0.021 1
342 64 64 ASP H H 7.675 0.006 1
343 64 64 ASP C C 178.644 . 1
344 64 64 ASP CA C 57.754 0.015 1
345 64 64 ASP CB C 41.950 0.002 1
346 64 64 ASP N N 116.861 0.06 1
347 65 65 ILE H H 7.471 0.007 1
348 65 65 ILE HD1 H 0.962 0.003 1
349 65 65 ILE C C 178.124 . 1
350 65 65 ILE CA C 64.617 0.059 1
351 65 65 ILE CB C 38.325 0.085 1
352 65 65 ILE CG1 C 28.470 . 1
353 65 65 ILE CD1 C 12.946 0.04 1
354 65 65 ILE N N 118.730 0.032 1
355 66 66 TYR H H 8.905 0.006 1
356 66 66 TYR C C 178.513 . 1
357 66 66 TYR CA C 61.958 0.007 1
358 66 66 TYR CB C 39.503 0.007 1
359 66 66 TYR N N 121.846 0.034 1
360 67 67 ASP H H 9.425 0.007 1
361 67 67 ASP CA C 56.886 . 1
362 67 67 ASP CB C 40.594 0.007 1
363 67 67 ASP N N 120.229 0.024 1
364 68 68 LYS H H 7.747 0.014 1
365 68 68 LYS C C 178.111 . 1
366 68 68 LYS CA C 58.663 0.014 1
367 68 68 LYS CB C 33.127 0.016 1
368 68 68 LYS N N 118.976 0.027 1
369 69 69 TYR H H 8.114 0.035 1
370 69 69 TYR C C 177.194 . 1
371 69 69 TYR CA C 59.190 0.016 1
372 69 69 TYR CB C 39.302 0.053 1
373 69 69 TYR N N 117.574 0.05 1
374 70 70 GLY H H 8.205 0.018 1
375 70 70 GLY C C 174.281 . 1
376 70 70 GLY CA C 45.865 0.001 1
377 70 70 GLY N N 109.277 0.06 1
378 71 71 LYS H H 7.917 0.004 1
379 71 71 LYS C C 174.283 . 1
380 71 71 LYS CA C 56.953 . 1
381 71 71 LYS CB C 32.970 . 1
382 71 71 LYS N N 119.919 0.064 1
383 72 72 GLU H H 8.415 0.003 1
384 72 72 GLU CA C 57.049 0.001 1
385 72 72 GLU CB C 30.154 0.006 1
386 72 72 GLU N N 119.954 0.038 1
387 73 73 GLY H H 8.220 0.002 1
388 73 73 GLY C C 173.810 . 1
389 73 73 GLY CA C 45.420 0.029 1
390 73 73 GLY N N 108.667 0.032 1
391 74 74 LEU H H 7.966 0.003 1
392 74 74 LEU C C 176.160 . 1
393 74 74 LEU CA C 55.087 . 1
394 74 74 LEU CB C 42.260 0.039 1
395 74 74 LEU N N 121.056 0.067 1
396 75 75 ASN H H 7.968 0.017 1
397 75 75 ASN CA C 55.073 . 1
398 75 75 ASN CB C 41.587 . 1
399 75 75 ASN N N 124.246 0.029 1
400 81 81 GLY C C 174.191 . 1
401 81 81 GLY CA C 45.195 . 1
402 82 82 SER H H 8.201 0.008 1
403 82 82 SER CA C 58.350 . 1
404 82 82 SER CB C 64.209 . 1
405 82 82 SER N N 115.417 0.028 1
406 83 83 HIS CA C 55.714 . 1
407 83 83 HIS CB C 29.765 . 1
408 84 84 PHE H H 8.189 0.0 1
409 84 84 PHE C C 175.225 . 1
410 84 84 PHE CA C 57.521 0.009 1
411 84 84 PHE CB C 39.713 0.009 1
412 84 84 PHE N N 120.944 0.032 1
413 85 85 ASP H H 8.415 0.006 1
414 85 85 ASP C C 175.519 . 1
415 85 85 ASP CA C 54.482 0.013 1
416 85 85 ASP CB C 41.758 0.006 1
417 85 85 ASP N N 121.153 0.037 1
418 86 86 SER H H 8.001 0.016 1
419 86 86 SER CA C 56.036 . 1
420 86 86 SER CB C 64.317 . 1
421 86 86 SER N N 115.651 0.037 1
422 87 87 PRO C C 176.502 . 1
423 87 87 PRO CA C 63.555 . 1
424 87 87 PRO CB C 31.973 . 1
425 88 88 PHE H H 7.980 0.003 1
426 88 88 PHE C C 175.609 . 1
427 88 88 PHE CA C 57.883 0.004 1
428 88 88 PHE CB C 39.669 0.002 1
429 88 88 PHE N N 119.304 0.057 1
430 89 89 GLU H H 7.866 0.013 1
431 89 89 GLU C C 175.731 . 1
432 89 89 GLU CA C 56.367 0.005 1
433 89 89 GLU CB C 30.282 0.007 1
434 89 89 GLU N N 121.937 0.064 1
435 90 90 PHE H H 7.970 0.038 1
436 90 90 PHE C C 176.152 . 1
437 90 90 PHE CA C 58.275 0.007 1
438 90 90 PHE CB C 39.404 0.019 1
439 90 90 PHE N N 119.649 0.138 1
440 91 91 GLY H H 8.116 0.01 1
441 91 91 GLY C C 174.007 . 1
442 91 91 GLY CA C 45.368 0.034 1
443 91 91 GLY N N 108.155 0.18 1
444 92 92 PHE H H 7.553 0.003 1
445 92 92 PHE C C 175.005 . 1
446 92 92 PHE CA C 56.202 0.0 1
447 92 92 PHE CB C 39.822 0.012 1
448 92 92 PHE N N 119.054 0.048 1
449 93 93 THR H H 7.947 0.003 1
450 93 93 THR C C 173.435 . 1
451 93 93 THR CA C 60.748 0.002 1
452 93 93 THR CB C 70.777 0.006 1
453 93 93 THR N N 116.240 0.094 1
454 94 94 PHE H H 8.504 0.016 1
455 94 94 PHE C C 176.775 . 1
456 94 94 PHE CA C 58.314 0.022 1
457 94 94 PHE CB C 41.160 0.014 1
458 94 94 PHE N N 123.604 0.032 1
459 95 95 ARG H H 10.153 0.009 1
460 95 95 ARG C C 176.648 . 1
461 95 95 ARG CA C 55.621 0.011 1
462 95 95 ARG CB C 32.885 0.006 1
463 95 95 ARG N N 124.365 0.043 1
464 96 96 ASN H H 8.951 0.007 1
465 96 96 ASN CA C 52.170 . 1
466 96 96 ASN CB C 39.102 . 1
467 96 96 ASN N N 121.172 0.038 1
468 97 97 PRO C C 178.637 . 1
469 97 97 PRO CA C 65.514 . 1
470 97 97 PRO CB C 32.731 . 1
471 98 98 ASP H H 8.877 0.002 1
472 98 98 ASP C C 178.726 . 1
473 98 98 ASP CA C 57.708 0.025 1
474 98 98 ASP CB C 41.198 0.002 1
475 98 98 ASP N N 118.237 0.022 1
476 99 99 ASP H H 7.785 0.005 1
477 99 99 ASP C C 178.783 . 1
478 99 99 ASP CA C 57.456 0.038 1
479 99 99 ASP CB C 40.828 0.047 1
480 99 99 ASP N N 121.049 0.026 1
481 100 100 VAL H H 7.472 0.005 1
482 100 100 VAL HG1 H 0.901 0.003 2
483 100 100 VAL HG2 H 0.917 0.003 2
484 100 100 VAL C C 177.787 . 1
485 100 100 VAL CA C 66.658 0.063 1
486 100 100 VAL CB C 32.316 0.038 1
487 100 100 VAL CG1 C 20.404 0.031 2
488 100 100 VAL CG2 C 22.639 0.027 2
489 100 100 VAL N N 121.371 0.028 1
490 101 101 PHE H H 7.919 0.005 1
491 101 101 PHE C C 177.213 . 1
492 101 101 PHE CA C 61.768 0.013 1
493 101 101 PHE CB C 40.650 0.017 1
494 101 101 PHE N N 120.727 0.019 1
495 102 102 ARG H H 8.570 0.004 1
496 102 102 ARG C C 179.855 . 1
497 102 102 ARG CA C 59.459 0.079 1
498 102 102 ARG CB C 30.394 0.039 1
499 102 102 ARG N N 118.452 0.067 1
500 103 103 GLU H H 8.125 0.007 1
501 103 103 GLU C C 178.981 . 1
502 103 103 GLU CA C 59.012 0.02 1
503 103 103 GLU CB C 30.005 0.005 1
504 103 103 GLU N N 118.475 0.028 1
505 104 104 PHE H H 8.374 0.004 1
506 104 104 PHE C C 177.464 . 1
507 104 104 PHE CA C 61.932 0.022 1
508 104 104 PHE CB C 39.827 0.047 1
509 104 104 PHE N N 121.895 0.027 1
510 105 105 PHE H H 8.030 0.007 1
511 105 105 PHE C C 176.663 . 1
512 105 105 PHE CA C 59.862 0.016 1
513 105 105 PHE CB C 38.945 0.014 1
514 105 105 PHE N N 113.426 0.036 1
515 106 106 GLY H H 7.901 0.001 1
516 106 106 GLY C C 175.209 . 1
517 106 106 GLY CA C 46.752 0.009 1
518 106 106 GLY N N 109.240 0.034 1
519 107 107 GLY H H 8.549 0.006 1
520 107 107 GLY C C 173.652 . 1
521 107 107 GLY CA C 45.338 0.013 1
522 107 107 GLY N N 107.045 0.03 1
523 108 108 ARG H H 7.623 0.002 1
524 108 108 ARG C C 175.064 . 1
525 108 108 ARG CA C 55.315 0.0 1
526 108 108 ARG CB C 31.776 . 1
527 108 108 ARG N N 118.926 0.03 1
528 109 109 ASP H H 8.388 0.002 1
529 109 109 ASP CA C 51.298 . 1
530 109 109 ASP CB C 41.963 . 1
531 109 109 ASP N N 120.776 0.078 1
532 110 110 PRO C C 176.530 . 1
533 110 110 PRO CA C 63.609 . 1
534 110 110 PRO CB C 31.806 . 1
535 111 111 PHE H H 7.883 0.004 1
536 111 111 PHE C C 176.363 . 1
537 111 111 PHE CA C 58.294 0.024 1
538 111 111 PHE CB C 37.987 0.011 1
539 111 111 PHE N N 116.357 0.047 1
540 112 112 SER H H 7.545 0.008 1
541 112 112 SER CA C 58.697 0.006 1
542 112 112 SER CB C 64.485 0.003 1
543 112 112 SER N N 114.496 0.025 1
544 113 113 PHE H H 7.859 0.002 1
545 113 113 PHE C C 176.339 . 1
546 113 113 PHE CA C 58.047 0.033 1
547 113 113 PHE CB C 39.797 0.076 1
548 113 113 PHE N N 121.228 0.031 1
549 114 114 ASP H H 8.156 0.003 1
550 114 114 ASP C C 175.686 . 1
551 114 114 ASP CA C 54.204 0.001 1
552 114 114 ASP CB C 41.481 0.013 1
553 114 114 ASP N N 120.404 0.076 1
554 115 115 PHE H H 7.859 0.006 1
555 115 115 PHE C C 175.111 . 1
556 115 115 PHE CA C 58.310 0.011 1
557 115 115 PHE CB C 39.776 . 1
558 115 115 PHE N N 119.815 0.034 1
559 116 116 PHE H H 7.953 0.012 1
560 116 116 PHE C C 174.983 . 1
561 116 116 PHE CA C 57.654 0.003 1
562 116 116 PHE CB C 39.905 0.023 1
563 116 116 PHE N N 120.954 0.064 1
564 117 117 GLU H H 8.086 0.012 1
565 117 117 GLU C C 175.252 . 1
566 117 117 GLU CA C 56.148 0.009 1
567 117 117 GLU CB C 30.782 0.014 1
568 117 117 GLU N N 121.952 0.045 1
569 118 118 ASP H H 8.293 0.007 1
570 118 118 ASP CA C 52.110 . 1
571 118 118 ASP CB C 42.128 . 1
572 118 118 ASP N N 122.578 0.047 1
573 119 119 PRO C C 179.056 . 1
574 119 119 PRO CA C 66.304 . 1
575 119 119 PRO CB C 32.155 . 1
576 120 120 PHE H H 10.584 0.018 1
577 120 120 PHE C C 178.021 . 1
578 120 120 PHE CA C 56.889 0.004 1
579 120 120 PHE CB C 40.192 0.013 1
580 120 120 PHE N N 119.921 0.412 1
581 121 121 GLU H H 7.787 0.007 1
582 121 121 GLU C C 175.632 . 1
583 121 121 GLU CA C 53.807 0.019 1
584 121 121 GLU CB C 31.819 0.013 1
585 121 121 GLU N N 115.506 0.02 1
586 122 122 ASP H H 7.431 0.007 1
587 122 122 ASP CA C 52.541 . 1
588 122 122 ASP CB C 42.923 . 1
589 122 122 ASP N N 118.744 0.03 1
590 125 125 GLY C C 177.044 . 1
591 125 125 GLY CA C 45.734 . 1
592 126 126 ASN H H 8.254 0.014 1
593 126 126 ASN C C 175.446 . 1
594 126 126 ASN CA C 53.479 0.012 1
595 126 126 ASN CB C 39.276 0.048 1
596 126 126 ASN N N 108.640 0.117 1
597 127 127 ARG H H 8.380 0.002 1
598 127 127 ARG C C 176.219 . 1
599 127 127 ARG CA C 56.412 0.011 1
600 127 127 ARG CB C 30.544 0.017 1
601 127 127 ARG N N 120.931 0.052 1
602 128 128 ARG H H 8.297 0.002 1
603 128 128 ARG C C 176.433 . 1
604 128 128 ARG CA C 56.029 0.046 1
605 128 128 ARG CB C 30.941 0.028 1
606 128 128 ARG N N 121.099 0.047 1
607 129 129 GLY H H 8.171 0.004 1
608 129 129 GLY CA C 44.557 . 1
609 129 129 GLY N N 109.423 0.037 1
610 130 130 PRO C C 177.507 . 1
611 130 130 PRO CA C 63.292 . 1
612 130 130 PRO CB C 32.267 . 1
613 131 131 ARG H H 8.536 0.005 1
614 131 131 ARG C C 177.034 . 1
615 131 131 ARG CA C 56.321 0.002 1
616 131 131 ARG CB C 30.566 0.006 1
617 131 131 ARG N N 120.964 0.023 1
618 132 132 GLY H H 8.380 0.005 1
619 132 132 GLY CA C 45.450 . 1
620 132 132 GLY N N 109.548 0.036 1
621 133 133 GLY C C 174.311 . 1
622 133 133 GLY CA C 45.338 . 1
623 134 134 MET H H 8.314 0.007 1
624 134 134 MET C C 176.811 . 1
625 134 134 MET CA C 55.604 0.003 1
626 134 134 MET CB C 33.034 0.007 1
627 134 134 MET N N 119.337 0.074 1
628 135 135 GLY H H 8.426 0.006 1
629 135 135 GLY C C 174.464 . 1
630 135 135 GLY CA C 45.536 0.084 1
631 135 135 GLY N N 109.397 0.033 1
632 136 136 ASN H H 7.974 0.003 1
633 136 136 ASN C C 177.360 . 1
634 136 136 ASN CA C 55.623 . 1
635 136 136 ASN CB C 42.049 0.007 1
636 136 136 ASN N N 120.659 0.074 1
637 137 137 PHE H H 8.305 0.007 1
638 137 137 PHE CA C 53.523 . 1
639 137 137 PHE CB C 39.325 . 1
640 137 137 PHE N N 117.793 0.039 1
641 142 142 THR C C 173.494 . 1
642 142 142 THR CA C 61.005 . 1
643 142 142 THR CB C 71.429 . 1
644 143 143 SER H H 8.721 0.008 1
645 143 143 SER C C 173.020 . 1
646 143 143 SER CA C 57.249 . 1
647 143 143 SER CB C 65.800 . 1
648 143 143 SER N N 119.310 0.026 1
649 144 144 THR H H 8.739 0.013 1
650 144 144 THR C C 173.126 . 1
651 144 144 THR CA C 61.729 0.031 1
652 144 144 THR CB C 71.928 0.022 1
653 144 144 THR N N 119.895 0.082 1
654 145 145 LYS H H 9.006 0.007 1
655 145 145 LYS C C 173.671 . 1
656 145 145 LYS CA C 54.809 0.004 1
657 145 145 LYS CB C 36.136 0.003 1
658 145 145 LYS N N 125.320 0.034 1
659 146 146 MET H H 8.499 0.008 1
660 146 146 MET C C 176.665 . 1
661 146 146 MET CA C 53.248 0.003 1
662 146 146 MET CB C 31.698 . 1
663 146 146 MET N N 120.839 0.036 1
664 147 147 VAL H H 9.164 0.008 1
665 147 147 VAL HG1 H 0.872 0.015 2
666 147 147 VAL HG2 H 0.859 0.009 2
667 147 147 VAL C C 176.195 0.015 1
668 147 147 VAL CA C 61.626 0.011 1
669 147 147 VAL CB C 34.108 0.083 1
670 147 147 VAL CG1 C 20.498 0.043 2
671 147 147 VAL CG2 C 20.480 0.03 2
672 147 147 VAL N N 125.287 0.03 1
673 148 148 ASN H H 9.524 0.008 1
674 148 148 ASN C C 175.130 . 1
675 148 148 ASN CA C 54.269 0.009 1
676 148 148 ASN CB C 37.966 0.036 1
677 148 148 ASN N N 127.406 0.029 1
678 149 149 GLY H H 8.611 0.008 1
679 149 149 GLY C C 175.838 . 1
680 149 149 GLY CA C 45.401 0.006 1
681 149 149 GLY N N 102.979 0.029 1
682 150 150 ARG H H 7.925 0.005 1
683 150 150 ARG C C 174.430 . 1
684 150 150 ARG CA C 54.664 . 1
685 150 150 ARG CB C 32.067 . 1
686 150 150 ARG N N 121.019 0.062 1
687 151 151 LYS H H 8.958 0.009 1
688 151 151 LYS C C 175.871 . 1
689 151 151 LYS CA C 56.453 0.002 1
690 151 151 LYS CB C 33.228 0.03 1
691 151 151 LYS N N 124.606 0.028 1
692 152 152 ILE H H 9.377 0.007 1
693 152 152 ILE HD1 H 0.751 0.002 1
694 152 152 ILE C C 176.933 . 1
695 152 152 ILE CA C 59.598 0.064 1
696 152 152 ILE CB C 38.129 0.027 1
697 152 152 ILE CG1 C 26.763 . 1
698 152 152 ILE CD1 C 11.921 0.035 1
699 152 152 ILE N N 130.653 0.039 1
700 153 153 THR H H 9.388 0.005 1
701 153 153 THR C C 173.380 . 1
702 153 153 THR CA C 61.476 0.028 1
703 153 153 THR CB C 71.154 0.005 1
704 153 153 THR N N 126.839 0.03 1
705 154 154 THR H H 9.252 0.009 1
706 154 154 THR C C 173.669 . 1
707 154 154 THR CA C 62.079 0.019 1
708 154 154 THR CB C 70.354 0.041 1
709 154 154 THR N N 123.882 0.026 1
710 155 155 LYS H H 9.546 0.007 1
711 155 155 LYS C C 173.974 . 1
712 155 155 LYS CA C 54.837 . 1
713 155 155 LYS CB C 35.459 0.073 1
714 155 155 LYS N N 129.802 0.026 1
715 156 156 ARG H H 9.046 0.014 1
716 156 156 ARG CA C 54.954 . 1
717 156 156 ARG CB C 32.057 . 1
718 156 156 ARG N N 125.643 0.036 1
719 157 157 ILE H H 9.511 0.009 1
720 157 157 ILE HD1 H 0.780 0.003 1
721 157 157 ILE CD1 C 14.697 0.025 1
722 160 160 ASN C C 175.387 . 1
723 160 160 ASN CA C 54.624 . 1
724 160 160 ASN CB C 37.985 . 1
725 161 161 GLY H H 8.645 0.008 1
726 161 161 GLY C C 173.558 . 1
727 161 161 GLY CA C 45.682 0.017 1
728 161 161 GLY N N 104.461 0.025 1
729 162 162 GLN H H 7.967 0.007 1
730 162 162 GLN C C 174.302 . 1
731 162 162 GLN CA C 54.317 0.025 1
732 162 162 GLN CB C 31.380 0.035 1
733 162 162 GLN N N 119.846 0.073 1
734 163 163 GLU H H 8.624 0.001 1
735 163 163 GLU CA C 55.229 . 1
736 163 163 GLU CB C 32.519 . 1
737 163 163 GLU N N 124.303 0.033 1
738 164 164 ARG CA C 56.005 . 1
739 165 165 VAL H H 8.938 0.006 1
740 165 165 VAL HG1 H 0.746 0.005 2
741 165 165 VAL HG2 H 0.858 0.005 2
742 165 165 VAL C C 175.812 0.014 1
743 165 165 VAL CA C 61.147 0.042 1
744 165 165 VAL CB C 33.349 0.022 1
745 165 165 VAL CG1 C 21.243 0.034 2
746 165 165 VAL CG2 C 20.721 0.027 2
747 165 165 VAL N N 124.755 0.068 1
748 166 166 GLU H H 9.337 0.009 1
749 166 166 GLU C C 175.335 . 1
750 166 166 GLU CA C 54.410 0.018 1
751 166 166 GLU CB C 32.781 0.019 1
752 166 166 GLU N N 127.999 0.027 1
753 167 167 VAL H H 8.814 0.006 1
754 167 167 VAL HG1 H 0.803 0.004 2
755 167 167 VAL HG2 H 0.917 0.004 2
756 167 167 VAL C C 175.082 0.014 1
757 167 167 VAL CA C 61.502 0.07 1
758 167 167 VAL CB C 34.076 0.052 1
759 167 167 VAL CG1 C 20.589 0.039 2
760 167 167 VAL CG2 C 20.953 0.039 2
761 167 167 VAL N N 123.516 0.029 1
762 168 168 GLU H H 9.337 0.005 1
763 168 168 GLU C C 174.643 . 1
764 168 168 GLU CA C 53.989 0.04 1
765 168 168 GLU CB C 33.852 0.026 1
766 168 168 GLU N N 127.419 0.028 1
767 169 169 GLU H H 8.823 0.007 1
768 169 169 GLU C C 176.232 . 1
769 169 169 GLU CA C 54.380 0.029 1
770 169 169 GLU CB C 32.935 0.015 1
771 169 169 GLU N N 122.415 0.035 1
772 170 170 ASP H H 9.873 0.01 1
773 170 170 ASP C C 176.144 . 1
774 170 170 ASP CA C 56.046 0.012 1
775 170 170 ASP CB C 40.597 0.006 1
776 170 170 ASP N N 128.487 0.038 1
777 171 171 GLY H H 8.742 0.007 1
778 171 171 GLY C C 173.602 . 1
779 171 171 GLY CA C 45.509 0.007 1
780 171 171 GLY N N 103.004 0.04 1
781 172 172 GLN H H 7.833 0.006 1
782 172 172 GLN C C 175.302 . 1
783 172 172 GLN CA C 53.771 0.003 1
784 172 172 GLN CB C 30.828 0.008 1
785 172 172 GLN N N 119.255 0.035 1
786 173 173 LEU H H 8.823 0.007 1
787 173 173 LEU HD1 H 0.989 0.003 2
788 173 173 LEU HD2 H 0.909 0.004 2
789 173 173 LEU C C 176.063 . 1
790 173 173 LEU CA C 56.791 0.069 1
791 173 173 LEU CB C 41.599 0.045 1
792 173 173 LEU CG C 26.340 . 1
793 173 173 LEU CD1 C 23.293 0.031 2
794 173 173 LEU CD2 C 25.913 0.031 2
795 173 173 LEU N N 127.541 0.025 1
796 174 174 LYS H H 9.450 0.007 1
797 174 174 LYS C C 176.372 . 1
798 174 174 LYS CA C 55.265 0.052 1
799 174 174 LYS CB C 34.658 0.012 1
800 174 174 LYS N N 126.403 0.031 1
801 175 175 SER H H 7.696 0.006 1
802 175 175 SER CA C 57.115 . 1
803 175 175 SER CB C 64.651 . 1
804 175 175 SER N N 112.771 0.033 1
805 176 176 LEU HD1 H 0.915 0.009 2
806 176 176 LEU HD2 H 0.808 0.007 2
807 176 176 LEU C C 174.539 0.017 1
808 176 176 LEU CA C 54.341 0.031 1
809 176 176 LEU CB C 45.628 0.005 1
810 176 176 LEU CG C 27.815 0.004 1
811 176 176 LEU CD1 C 24.597 0.036 2
812 176 176 LEU CD2 C 24.836 0.022 2
813 177 177 THR H H 9.222 0.017 1
814 177 177 THR C C 174.090 . 1
815 177 177 THR CA C 59.504 0.027 1
816 177 177 THR CB C 71.581 0.034 1
817 177 177 THR N N 118.256 0.031 1
818 178 178 ILE H H 8.170 0.005 1
819 178 178 ILE HD1 H 0.815 0.004 1
820 178 178 ILE C C 176.797 0.012 1
821 178 178 ILE CA C 60.301 0.067 1
822 178 178 ILE CB C 39.847 0.031 1
823 178 178 ILE CG1 C 26.847 . 1
824 178 178 ILE CD1 C 12.578 0.034 1
825 178 178 ILE N N 121.476 0.047 1
826 179 179 ASN H H 9.790 0.02 1
827 179 179 ASN C C 175.427 . 1
828 179 179 ASN CA C 54.181 . 1
829 179 179 ASN CB C 37.691 0.067 1
830 179 179 ASN N N 129.087 0.05 1
831 180 180 GLY H H 8.996 0.012 1
832 180 180 GLY C C 173.709 . 1
833 180 180 GLY CA C 45.264 . 1
834 180 180 GLY N N 102.803 0.036 1
835 181 181 LYS H H 7.824 0.006 1
836 181 181 LYS C C 176.872 . 1
837 181 181 LYS CA C 54.775 . 1
838 181 181 LYS CB C 33.021 0.008 1
839 181 181 LYS N N 120.684 0.034 1
840 182 182 GLU H H 9.194 0.01 1
841 182 182 GLU C C 176.197 . 1
842 182 182 GLU CA C 57.379 0.007 1
843 182 182 GLU CB C 30.401 0.012 1
844 182 182 GLU N N 130.326 0.043 1
845 183 183 GLN H H 9.304 0.01 1
846 183 183 GLN C C 176.418 . 1
847 183 183 GLN CA C 54.362 0.038 1
848 183 183 GLN CB C 31.092 . 1
849 183 183 GLN N N 123.998 0.027 1
850 184 184 LEU H H 9.184 0.014 1
851 184 184 LEU HD1 H 0.792 0.01 2
852 184 184 LEU HD2 H 0.810 0.004 2
853 184 184 LEU C C 176.751 . 1
854 184 184 LEU CA C 55.605 0.06 1
855 184 184 LEU CB C 41.385 0.091 1
856 184 184 LEU CD1 C 22.778 0.026 2
857 184 184 LEU CD2 C 23.119 0.002 2
858 184 184 LEU N N 123.011 0.058 1
859 185 185 LEU H H 8.251 0.008 1
860 185 185 LEU HD1 H 0.865 0.002 2
861 185 185 LEU HD2 H 0.822 0.002 2
862 185 185 LEU C C 176.861 . 1
863 185 185 LEU CA C 54.966 0.04 1
864 185 185 LEU CB C 42.360 0.014 1
865 185 185 LEU CD1 C 24.772 0.032 2
866 185 185 LEU CD2 C 23.268 0.035 2
867 185 185 LEU N N 123.483 0.029 1
868 186 186 ARG H H 8.322 0.009 1
869 186 186 ARG C C 175.974 . 1
870 186 186 ARG CA C 55.658 0.025 1
871 186 186 ARG CB C 30.798 0.002 1
872 186 186 ARG N N 122.071 0.026 1
873 187 187 LEU H H 8.416 0.008 1
874 187 187 LEU HD1 H 0.927 0.003 2
875 187 187 LEU HD2 H 0.867 0.003 2
876 187 187 LEU C C 176.970 0.012 1
877 187 187 LEU CA C 55.105 0.023 1
878 187 187 LEU CB C 42.310 0.033 1
879 187 187 LEU CD1 C 24.816 0.017 2
880 187 187 LEU CD2 C 23.060 0.02 2
881 187 187 LEU N N 123.836 0.026 1
882 188 188 ASP H H 8.373 0.009 1
883 188 188 ASP C C 175.694 . 1
884 188 188 ASP CA C 54.098 0.035 1
885 188 188 ASP CB C 41.486 0.008 1
886 188 188 ASP N N 120.178 0.025 1
887 189 189 ASN H H 8.322 0.001 1
888 189 189 ASN C C 174.154 . 1
889 189 189 ASN CA C 53.440 0.005 1
890 189 189 ASN CB C 39.306 0.001 1
891 189 189 ASN N N 118.790 0.025 1
892 190 190 LYS H H 7.868 0.008 1
893 190 190 LYS CA C 57.760 . 1
894 190 190 LYS CB C 33.625 . 1
895 190 190 LYS N N 126.237 0.025 1
stop_
save_