data_25512
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR structure of VirB9 C-terminal domain in complex with VirB7 N-terminal domain from Xanthomonas citri's T4SS.
;
_BMRB_accession_number 25512
_BMRB_flat_file_name bmr25512.str
_Entry_type original
_Submission_date 2015-03-03
_Accession_date 2015-03-03
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details "NMR structure of VirB9 C-terminal domain in complex with VirB7 N-terminal domain from Xanthomonas citri's T4SS."
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Oliveira Luciana C. .
2 Souza Diorge P. .
3 Salinas Roberto K. .
4 Wienk Hans . .
5 Boelens Rolf . .
6 Farah Shaker C. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 746
"13C chemical shifts" 470
"15N chemical shifts" 114
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2017-11-14 update author 'update entry citation'
2015-09-10 original author 'original release'
stop_
loop_
_Related_BMRB_accession_number
_Relationship
17257 'NMR structure of VirB7 from Xanthomonas citri'
stop_
_Original_release_date 2015-09-10
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
VirB7 and VirB9 Interactions Are Required for the Assembly and Antibacterial Activity of a Type IV Secretion System
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 27594685
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Oliveira 'Luciana Coutinho' C. .
2 Souza 'Diorge Paulo' P. .
3 Oka 'Gabriel Umaji' U. .
4 Lima 'Filipe da Silva' . .
5 Oliveira 'Ronaldo Junio' J. .
6 Favaro 'Denize Cristina' C. .
7 Wienk Hans . .
8 Boelens Rolf . .
9 Farah 'Chuck Shaker' S. .
10 Salinas 'Roberto Kopke' K. .
stop_
_Journal_abbreviation Structure
_Journal_name_full 'Structure (London, England : 1993)'
_Journal_volume 24
_Journal_issue 10
_Journal_ISSN 1878-4186
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 1707
_Page_last 1718
_Year 2016
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name "VirB9 C-terminal domain in complex with VirB7 N-terminal domain from Xanthomonas citri's T4SS"
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
Xac_VirB7NT $Xac_VirB7NT
Xac_VirB9CT $Xac_VirB9CT
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_Xac_VirB7NT
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Xac_VirB7NT
_Molecular_mass 2641.898
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 24
_Mol_residue_sequence
;
XTKPAPDFGGRWKHVNHFDE
APTE
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 23 ACE 2 24 THR 3 25 LYS 4 26 PRO 5 27 ALA
6 28 PRO 7 29 ASP 8 30 PHE 9 31 GLY 10 32 GLY
11 33 ARG 12 34 TRP 13 35 LYS 14 36 HIS 15 37 VAL
16 38 ASN 17 39 HIS 18 40 PHE 19 41 ASP 20 42 GLU
21 43 ALA 22 44 PRO 23 45 THR 24 46 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
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
UNP Q8PJB3 XAC2622 . . . . .
stop_
save_
save_Xac_VirB9CT
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Xac_VirB9CT
_Molecular_mass 12471.240
_Mol_thiol_state 'not present'
_Details .
_Residue_count 107
_Mol_residue_sequence
;
GSHMNAKILKDRRYYYDYDY
ATRTKKSWLIPSRVYDDGKF
TYINMDLTRFPTGNFPAVFA
REKEHAEDFLVNTTVEGNTL
IVHGTYPFLVVRHGDNVVGL
RRNKQKX
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 151 GLY 2 152 SER 3 153 HIS 4 154 MET 5 155 ASN
6 156 ALA 7 157 LYS 8 158 ILE 9 159 LEU 10 160 LYS
11 161 ASP 12 162 ARG 13 163 ARG 14 164 TYR 15 165 TYR
16 166 TYR 17 167 ASP 18 168 TYR 19 169 ASP 20 170 TYR
21 171 ALA 22 172 THR 23 173 ARG 24 174 THR 25 175 LYS
26 176 LYS 27 177 SER 28 178 TRP 29 179 LEU 30 180 ILE
31 181 PRO 32 182 SER 33 183 ARG 34 184 VAL 35 185 TYR
36 186 ASP 37 187 ASP 38 188 GLY 39 189 LYS 40 190 PHE
41 191 THR 42 192 TYR 43 193 ILE 44 194 ASN 45 195 MET
46 196 ASP 47 197 LEU 48 198 THR 49 199 ARG 50 200 PHE
51 201 PRO 52 202 THR 53 203 GLY 54 204 ASN 55 205 PHE
56 206 PRO 57 207 ALA 58 208 VAL 59 209 PHE 60 210 ALA
61 211 ARG 62 212 GLU 63 213 LYS 64 214 GLU 65 215 HIS
66 216 ALA 67 217 GLU 68 218 ASP 69 219 PHE 70 220 LEU
71 221 VAL 72 222 ASN 73 223 THR 74 224 THR 75 225 VAL
76 226 GLU 77 227 GLY 78 228 ASN 79 229 THR 80 230 LEU
81 231 ILE 82 232 VAL 83 233 HIS 84 234 GLY 85 235 THR
86 236 TYR 87 237 PRO 88 238 PHE 89 239 LEU 90 240 VAL
91 241 VAL 92 242 ARG 93 243 HIS 94 244 GLY 95 245 ASP
96 246 ASN 97 247 VAL 98 248 VAL 99 249 GLY 100 250 LEU
101 251 ARG 102 252 ARG 103 253 ASN 104 254 LYS 105 255 GLN
106 256 LYS 107 257 NH2
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
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
UNP Q8PJB5 virB9 . . . . .
stop_
save_
######################
# Polymer residues #
######################
save_chem_comp_ACE
_Saveframe_category polymer_residue
_Mol_type NON-POLYMER
_Name_common 'ACETYL GROUP'
_BMRB_code ACE
_PDB_code ACE
_Standard_residue_derivative .
_Molecular_mass 44.053
_Mol_paramagnetic .
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C C C . 0 . ?
O O O . 0 . ?
CH3 CH3 C . 0 . ?
H H H . 0 . ?
H1 H1 H . 0 . ?
H2 H2 H . 0 . ?
H3 H3 H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
DOUB C O ? ?
SING C CH3 ? ?
SING C H ? ?
SING CH3 H1 ? ?
SING CH3 H2 ? ?
SING CH3 H3 ? ?
stop_
save_
save_chem_comp_NH2
_Saveframe_category polymer_residue
_Mol_type NON-POLYMER
_Name_common 'AMINO GROUP'
_BMRB_code NH2
_PDB_code NH2
_Standard_residue_derivative .
_Molecular_mass 16.023
_Mol_paramagnetic .
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
N N N . 0 . ?
HN1 HN1 H . 0 . ?
HN2 HN2 H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING N HN1 ? ?
SING N HN2 ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Strain
_Gene_mnemonic
$Xac_VirB7NT g-proteobacteria 190486 Bacteria . Xanthomonas citri 306 virB9
$Xac_VirB9CT g-proteobacteria 190486 Bacteria . Xanthomonas citri 306 XAC2622
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Variant
_Vector_name
_Details
$Xac_VirB7NT 'chemical synthesis' . . . . . . 'Modification: Acetylation (N-Terminal); Amidation (C-Terminal).'
$Xac_VirB9CT 'recombinant technology' . . . BL21(DE3) RP . .
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
$Xac_VirB9CT 0.500 mM '[U-99% 13C; U-99% 15N]'
$Xac_VirB7NT 1 mM 'natural abundance'
D2O 10 % '[U-99% 2H]'
'sodium acetate' 20 mM '[U-100% 2H]'
'sodium chloride' 50 mM 'natural abundance'
'sodium azide' 1 % 'natural abundance'
H2O 90 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 3.0
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
save_TALOS
_Saveframe_category software
_Name TALOS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Cornilescu, Delaglio and Bax' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_NMRPipe
_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_CcpNmr_Analysis
_Saveframe_category software
_Name CcpNmr_Analysis
_Version 2.4.1
loop_
_Vendor
_Address
_Electronic_address
CCPN . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model 'Avance III'
_Field_strength 800
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model 'Avance III'
_Field_strength 900
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_aliphatic_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC aliphatic'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_aromatic_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC aromatic'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_C(CO)NH_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D C(CO)NH'
_Sample_label $sample_1
save_
save_3D_HNCO_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HNCA_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_1
save_
save_3D_H(CCO)NH_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H(CCO)NH'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aliphatic_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aliphatic'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aromatic_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aromatic'
_Sample_label $sample_1
save_
save_3D_CCH_TOCSY_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CCH TOCSY'
_Sample_label $sample_1
save_
save_3D_HNCACB_15
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_15N,_13C_CNH-NOESY_16
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N, 13C CNH-NOESY'
_Sample_label $sample_1
save_
save_2D_13C15N_filtered_NOE_17
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 13C15N filtered NOE'
_Sample_label $sample_1
save_
save_2D_13C,15N_filtered_TOCSY_18
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 13C,15N filtered TOCSY'
_Sample_label $sample_1
save_
save_3D_HBCBCGCDHD_19
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBCBCGCDHD'
_Sample_label $sample_1
save_
save_3D_15N-edited_NOESY_20
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-edited NOESY'
_Sample_label $sample_1
save_
save_3D_13C-edited_NOESY_21
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-edited NOESY'
_Sample_label $sample_1
save_
save_3D_HN(CO)CA_22
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $sample_1
save_
save_3D_HN(CA)CO_23
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CA)CO'
_Sample_label $sample_1
save_
save_3D_HBCBCGCDCEHE_24
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBCBCGCDCEHE'
_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' 0.07 . M
pH 5 . pH
pressure 1 . atm
temperature 310 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_TSP
_Saveframe_category chemical_shift_reference
_Details 'Referencing using the water signal relative to TSP as implemented in NMRPipe.'
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 0.00 internal indirect . . . 0.251449530
TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 1
DSS N 15 'methyl protons' ppm 0.00 internal indirect . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$CcpNmr_Analysis
stop_
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC'
'2D 1H-13C HSQC aliphatic'
'2D 1H-13C HSQC aromatic'
'3D CBCA(CO)NH'
'3D C(CO)NH'
'3D HNCO'
'3D HNCA'
'3D H(CCO)NH'
'3D HCCH-TOCSY'
'3D CCH TOCSY'
'3D HNCACB'
'2D 13C15N filtered NOE'
'2D 13C,15N filtered TOCSY'
'3D HBCBCGCDHD'
'3D HN(CO)CA'
'3D HN(CA)CO'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $TSP
_Mol_system_component_name Xac_VirB7NT
_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 25 3 LYS H H 8.300 0.003 1
2 25 3 LYS HA H 4.644 0.002 1
3 25 3 LYS HB2 H 1.814 0.003 1
4 25 3 LYS HB3 H 1.814 0.003 1
5 25 3 LYS HG2 H 1.483 0.003 2
6 25 3 LYS HG3 H 1.450 0.004 2
7 25 3 LYS HD2 H 1.714 0.003 2
8 25 3 LYS HD3 H 1.695 0.004 2
9 25 3 LYS HE2 H 3.003 0.003 1
10 25 3 LYS HE3 H 3.003 0.003 1
11 26 4 PRO HA H 4.367 0.002 1
12 26 4 PRO HB2 H 1.960 0.000 2
13 26 4 PRO HB3 H 2.233 0.001 2
14 26 4 PRO HG2 H 1.831 0.001 2
15 26 4 PRO HG3 H 1.975 0.003 2
16 26 4 PRO HD2 H 3.602 0.002 2
17 26 4 PRO HD3 H 3.814 0.001 2
18 27 5 ALA H H 8.519 0.001 1
19 27 5 ALA HA H 4.497 0.006 1
20 27 5 ALA HB H 1.224 0.002 1
21 28 6 PRO HA H 4.340 0.002 1
22 28 6 PRO HB2 H 2.253 0.003 2
23 28 6 PRO HB3 H 1.762 0.002 2
24 28 6 PRO HG2 H 1.893 0.002 2
25 28 6 PRO HG3 H 1.984 0.002 2
26 28 6 PRO HD2 H 3.742 0.002 2
27 28 6 PRO HD3 H 3.539 0.002 2
28 29 7 ASP H H 8.417 0.001 1
29 29 7 ASP HA H 4.803 0.004 1
30 29 7 ASP HB2 H 2.626 0.000 2
31 29 7 ASP HB3 H 2.543 0.003 2
32 30 8 PHE H H 8.198 0.004 1
33 30 8 PHE HA H 4.832 0.011 1
34 30 8 PHE HB2 H 3.186 0.003 2
35 30 8 PHE HB3 H 2.834 0.005 2
36 30 8 PHE HD1 H 6.917 0.002 3
37 30 8 PHE HD2 H 6.917 0.002 3
38 31 9 GLY H H 7.414 0.004 1
39 31 9 GLY HA2 H 3.928 0.006 2
40 31 9 GLY HA3 H 3.745 0.005 2
41 32 10 GLY H H 7.745 0.002 1
42 32 10 GLY HA2 H 4.161 0.004 2
43 32 10 GLY HA3 H 3.735 0.004 2
44 33 11 ARG H H 8.070 0.002 1
45 33 11 ARG HA H 4.337 0.002 1
46 33 11 ARG HB2 H 1.691 0.003 2
47 33 11 ARG HB3 H 1.767 0.002 2
48 33 11 ARG HG2 H 1.627 0.000 2
49 33 11 ARG HG3 H 1.641 0.003 2
50 33 11 ARG HD2 H 3.226 0.003 1
51 33 11 ARG HD3 H 3.226 0.003 1
52 33 11 ARG HE H 7.191 0.001 1
53 34 12 TRP H H 7.979 0.002 1
54 34 12 TRP HA H 4.671 0.003 1
55 34 12 TRP HB2 H 3.037 0.000 2
56 34 12 TRP HB3 H 3.032 0.003 2
57 34 12 TRP HD1 H 7.420 0.002 1
58 34 12 TRP HE1 H 10.252 0.002 1
59 34 12 TRP HZ2 H 7.626 0.002 1
60 34 12 TRP HZ3 H 7.079 0.004 1
61 34 12 TRP HH2 H 6.780 0.007 1
62 35 13 LYS H H 9.155 0.003 1
63 35 13 LYS HA H 4.519 0.002 1
64 35 13 LYS HB2 H 1.684 0.004 2
65 35 13 LYS HB3 H 1.685 0.003 2
66 35 13 LYS HG2 H 0.936 0.004 2
67 35 13 LYS HG3 H 0.939 0.002 2
68 35 13 LYS HD2 H 1.254 0.001 2
69 35 13 LYS HD3 H 1.255 0.001 2
70 35 13 LYS HE2 H 2.961 0.003 1
71 35 13 LYS HE3 H 2.961 0.003 1
72 36 14 HIS H H 8.615 0.001 1
73 36 14 HIS HA H 5.718 0.003 1
74 36 14 HIS HB2 H 3.283 0.003 2
75 36 14 HIS HB3 H 3.616 0.004 2
76 36 14 HIS HD1 H 8.514 0.002 1
77 36 14 HIS HD2 H 7.504 0.003 1
78 36 14 HIS HE1 H 8.760 0.003 1
79 37 15 VAL H H 8.813 0.003 1
80 37 15 VAL HA H 4.194 0.003 1
81 37 15 VAL HB H 2.106 0.004 1
82 37 15 VAL HG1 H 1.090 0.004 2
83 37 15 VAL HG2 H 0.925 0.003 2
84 38 16 ASN H H 8.911 0.002 1
85 38 16 ASN HA H 4.947 0.002 1
86 38 16 ASN HB2 H 2.355 0.012 2
87 38 16 ASN HB3 H 3.002 0.003 2
88 39 17 HIS H H 8.500 0.002 1
89 39 17 HIS HA H 4.742 0.001 1
90 39 17 HIS HB2 H 3.155 0.003 2
91 39 17 HIS HB3 H 3.281 0.002 2
92 39 17 HIS HD1 H 8.512 0.002 1
93 39 17 HIS HD2 H 7.352 0.001 1
94 39 17 HIS HE1 H 8.630 0.003 1
95 40 18 PHE H H 8.330 0.003 1
96 40 18 PHE HA H 4.715 0.005 1
97 40 18 PHE HB2 H 2.861 0.002 2
98 40 18 PHE HB3 H 3.194 0.004 2
99 40 18 PHE HD1 H 7.146 0.002 3
100 40 18 PHE HD2 H 7.146 0.002 3
101 40 18 PHE HE1 H 7.048 0.005 3
102 40 18 PHE HE2 H 7.048 0.005 3
103 40 18 PHE HZ H 6.809 0.001 1
104 41 19 ASP H H 8.482 0.001 1
105 41 19 ASP HA H 4.623 0.000 1
106 41 19 ASP HB2 H 2.615 0.003 2
107 41 19 ASP HB3 H 2.717 0.004 2
108 42 20 GLU H H 8.210 0.002 1
109 42 20 GLU HA H 4.335 0.002 1
110 42 20 GLU HB2 H 2.083 0.003 2
111 42 20 GLU HB3 H 1.932 0.004 2
112 42 20 GLU HG2 H 2.290 0.004 2
113 42 20 GLU HG3 H 2.292 0.000 2
114 43 21 ALA H H 8.241 0.000 1
115 43 21 ALA HA H 4.578 0.001 1
116 43 21 ALA HB H 1.359 0.002 1
117 44 22 PRO HA H 4.500 0.001 1
118 44 22 PRO HB2 H 2.013 0.000 2
119 44 22 PRO HB3 H 2.287 0.001 2
120 44 22 PRO HG2 H 2.009 0.004 2
121 44 22 PRO HG3 H 1.963 0.003 2
122 44 22 PRO HD2 H 3.636 0.001 2
123 44 22 PRO HD3 H 3.733 0.001 2
124 46 24 GLU H H 8.290 0.001 1
125 46 24 GLU HA H 4.336 0.003 1
126 46 24 GLU HB2 H 2.099 0.005 2
127 46 24 GLU HB3 H 1.973 0.003 2
128 46 24 GLU HG2 H 2.307 0.003 1
129 46 24 GLU HG3 H 2.307 0.003 1
stop_
save_
save_assigned_chem_shift_list_1_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$CcpNmr_Analysis
stop_
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC'
'2D 1H-13C HSQC aliphatic'
'2D 1H-13C HSQC aromatic'
'3D CBCA(CO)NH'
'3D C(CO)NH'
'3D HNCO'
'3D HNCA'
'3D H(CCO)NH'
'3D HCCH-TOCSY'
'3D CCH TOCSY'
'3D HNCACB'
'2D 13C15N filtered NOE'
'2D 13C,15N filtered TOCSY'
'3D HBCBCGCDHD'
'3D HN(CO)CA'
'3D HN(CA)CO'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $TSP
_Mol_system_component_name Xac_VirB9CT
_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
1 151 2 SER C C 174.342 0.000 1
2 151 2 SER CA C 58.334 0.005 1
3 151 2 SER CB C 64.091 0.000 1
4 152 3 HIS H H 8.656 0.002 1
5 152 3 HIS HA H 4.734 0.005 1
6 152 3 HIS HB2 H 3.175 0.005 2
7 152 3 HIS HB3 H 3.289 0.004 2
8 152 3 HIS CA C 55.615 0.028 1
9 152 3 HIS CB C 29.263 0.063 1
10 152 3 HIS N N 120.667 0.022 1
11 153 4 MET H H 8.392 0.014 1
12 153 4 MET HA H 4.443 0.002 1
13 153 4 MET HB2 H 2.037 0.001 2
14 153 4 MET HB3 H 1.973 0.001 2
15 153 4 MET HG2 H 2.539 0.002 2
16 153 4 MET HG3 H 2.490 0.002 2
17 153 4 MET C C 175.671 0.000 1
18 153 4 MET CA C 55.727 0.025 1
19 153 4 MET CB C 33.013 0.044 1
20 153 4 MET CG C 31.972 0.026 1
21 153 4 MET N N 121.587 0.094 1
22 154 5 ASN H H 8.439 0.005 1
23 154 5 ASN HA H 4.682 0.004 1
24 154 5 ASN HB2 H 2.839 0.004 2
25 154 5 ASN HB3 H 2.774 0.003 2
26 154 5 ASN HD21 H 6.898 0.000 2
27 154 5 ASN HD22 H 7.574 0.000 2
28 154 5 ASN C C 174.822 0.000 1
29 154 5 ASN CA C 53.309 0.018 1
30 154 5 ASN CB C 38.971 0.041 1
31 154 5 ASN N N 120.410 0.017 1
32 154 5 ASN ND2 N 112.585 0.014 1
33 155 6 ALA H H 8.205 0.009 1
34 155 6 ALA HA H 4.250 0.002 1
35 155 6 ALA HB H 1.375 0.002 1
36 155 6 ALA C C 177.614 0.000 1
37 155 6 ALA CA C 52.897 0.018 1
38 155 6 ALA CB C 19.368 0.050 1
39 155 6 ALA N N 124.349 0.121 1
40 156 7 LYS H H 8.179 0.004 1
41 156 7 LYS HA H 4.245 0.003 1
42 156 7 LYS HB2 H 1.757 0.005 2
43 156 7 LYS HB3 H 1.784 0.005 2
44 156 7 LYS HG2 H 1.396 0.014 2
45 156 7 LYS HG3 H 1.453 0.008 2
46 156 7 LYS HE2 H 2.997 0.002 1
47 156 7 LYS HE3 H 2.997 0.002 1
48 156 7 LYS C C 176.563 0.000 1
49 156 7 LYS CA C 56.754 0.023 1
50 156 7 LYS CB C 32.943 0.054 1
51 156 7 LYS CG C 24.910 0.061 1
52 156 7 LYS CD C 29.204 0.035 1
53 156 7 LYS CE C 42.288 0.027 1
54 156 7 LYS N N 120.021 0.014 1
55 157 8 ILE H H 7.957 0.009 1
56 157 8 ILE HA H 4.095 0.002 1
57 157 8 ILE HB H 1.808 0.004 1
58 157 8 ILE HG12 H 1.116 0.006 2
59 157 8 ILE HG13 H 1.408 0.004 2
60 157 8 ILE HG2 H 0.801 0.002 1
61 157 8 ILE HD1 H 0.769 0.003 1
62 157 8 ILE C C 175.970 0.000 1
63 157 8 ILE CA C 61.200 0.017 1
64 157 8 ILE CB C 38.463 0.031 1
65 157 8 ILE CG1 C 27.326 0.025 1
66 157 8 ILE CG2 C 17.545 0.031 1
67 157 8 ILE CD1 C 12.786 0.032 1
68 157 8 ILE N N 121.197 0.076 1
69 158 9 LEU H H 8.058 0.002 1
70 158 9 LEU HA H 4.343 0.002 1
71 158 9 LEU HB2 H 1.523 0.009 2
72 158 9 LEU HB3 H 1.614 0.003 2
73 158 9 LEU HG H 1.549 0.011 1
74 158 9 LEU HD1 H 0.785 0.001 2
75 158 9 LEU HD2 H 0.850 0.005 2
76 158 9 LEU C C 177.089 0.000 1
77 158 9 LEU CA C 55.081 0.050 1
78 158 9 LEU CB C 42.434 0.042 1
79 158 9 LEU CG C 27.033 0.033 1
80 158 9 LEU CD1 C 23.505 0.037 2
81 158 9 LEU CD2 C 25.002 0.033 2
82 158 9 LEU N N 125.480 0.093 1
83 159 10 LYS H H 8.096 0.016 1
84 159 10 LYS HA H 4.146 0.002 1
85 159 10 LYS HB2 H 1.727 0.006 2
86 159 10 LYS HB3 H 1.566 0.006 2
87 159 10 LYS HG2 H 1.202 0.001 2
88 159 10 LYS HG3 H 1.154 0.000 2
89 159 10 LYS HE2 H 2.838 0.002 1
90 159 10 LYS HE3 H 2.838 0.002 1
91 159 10 LYS C C 175.892 0.000 1
92 159 10 LYS CA C 56.634 0.031 1
93 159 10 LYS CB C 32.957 0.056 1
94 159 10 LYS CG C 24.838 0.021 1
95 159 10 LYS CD C 29.190 0.030 1
96 159 10 LYS CE C 42.092 0.035 1
97 159 10 LYS N N 121.429 0.109 1
98 160 11 ASP H H 8.133 0.001 1
99 160 11 ASP HA H 4.577 0.004 1
100 160 11 ASP HB2 H 2.770 0.003 2
101 160 11 ASP HB3 H 2.579 0.004 2
102 160 11 ASP C C 176.517 0.000 1
103 160 11 ASP CA C 54.246 0.036 1
104 160 11 ASP CB C 41.969 0.034 1
105 160 11 ASP N N 121.934 0.024 1
106 161 12 ARG H H 8.230 0.003 1
107 161 12 ARG HA H 4.328 0.003 1
108 161 12 ARG HB2 H 1.849 0.002 2
109 161 12 ARG HB3 H 1.761 0.004 2
110 161 12 ARG HG2 H 1.658 0.003 2
111 161 12 ARG HG3 H 1.650 0.004 2
112 161 12 ARG HD2 H 3.216 0.003 1
113 161 12 ARG HD3 H 3.216 0.003 1
114 161 12 ARG C C 175.942 0.000 1
115 161 12 ARG CA C 56.657 0.015 1
116 161 12 ARG CB C 30.380 0.049 1
117 161 12 ARG CG C 27.112 0.022 1
118 161 12 ARG CD C 43.368 0.230 1
119 161 12 ARG N N 122.461 0.019 1
120 162 13 ARG H H 8.365 0.007 1
121 162 13 ARG HA H 4.189 0.002 1
122 162 13 ARG HB2 H 1.499 0.015 2
123 162 13 ARG HB3 H 1.588 0.003 2
124 162 13 ARG HG2 H 1.459 0.006 2
125 162 13 ARG HG3 H 1.457 0.002 2
126 162 13 ARG HD2 H 3.165 0.013 2
127 162 13 ARG HD3 H 3.095 0.003 2
128 162 13 ARG HE H 7.331 0.001 1
129 162 13 ARG C C 176.244 0.000 1
130 162 13 ARG CA C 56.777 0.028 1
131 162 13 ARG CB C 30.795 0.053 1
132 162 13 ARG CG C 26.822 0.029 1
133 162 13 ARG CD C 43.533 0.054 1
134 162 13 ARG CZ C 159.765 0.000 1
135 162 13 ARG N N 120.240 0.083 1
136 162 13 ARG NE N 84.883 0.003 1
137 163 14 TYR H H 7.819 0.002 1
138 163 14 TYR HA H 5.342 0.003 1
139 163 14 TYR HB2 H 2.748 0.002 2
140 163 14 TYR HB3 H 2.705 0.005 2
141 163 14 TYR HD1 H 6.999 0.003 3
142 163 14 TYR HD2 H 6.999 0.003 3
143 163 14 TYR HE1 H 6.785 0.001 3
144 163 14 TYR HE2 H 6.785 0.001 3
145 163 14 TYR C C 174.042 0.000 1
146 163 14 TYR CA C 55.847 0.021 1
147 163 14 TYR CB C 40.492 0.062 1
148 163 14 TYR CD1 C 132.502 0.027 1
149 163 14 TYR CD2 C 132.502 0.027 1
150 163 14 TYR CE1 C 118.656 0.024 1
151 163 14 TYR CE2 C 118.656 0.024 1
152 163 14 TYR N N 118.998 0.031 1
153 164 15 TYR H H 9.277 0.004 1
154 164 15 TYR HA H 4.816 0.003 1
155 164 15 TYR HB2 H 3.433 0.004 2
156 164 15 TYR HB3 H 2.927 0.002 2
157 164 15 TYR HD1 H 7.243 0.002 3
158 164 15 TYR HD2 H 7.243 0.002 3
159 164 15 TYR HE1 H 6.736 0.001 3
160 164 15 TYR HE2 H 6.736 0.001 3
161 164 15 TYR C C 176.074 0.000 1
162 164 15 TYR CA C 58.436 0.050 1
163 164 15 TYR CB C 40.889 0.034 1
164 164 15 TYR CD1 C 133.298 0.044 1
165 164 15 TYR CD2 C 133.298 0.044 1
166 164 15 TYR CE1 C 118.834 0.000 1
167 164 15 TYR CE2 C 118.834 0.000 1
168 164 15 TYR N N 123.279 0.012 1
169 165 16 TYR H H 8.608 0.010 1
170 165 16 TYR HA H 5.192 0.002 1
171 165 16 TYR HB2 H 2.837 0.003 2
172 165 16 TYR HB3 H 3.615 0.002 2
173 165 16 TYR HD1 H 7.172 0.002 3
174 165 16 TYR HD2 H 7.172 0.002 3
175 165 16 TYR HE1 H 6.608 0.002 3
176 165 16 TYR HE2 H 6.608 0.002 3
177 165 16 TYR C C 175.990 0.000 1
178 165 16 TYR CA C 57.854 0.029 1
179 165 16 TYR CB C 40.656 0.062 1
180 165 16 TYR CD1 C 133.690 0.092 1
181 165 16 TYR CD2 C 133.690 0.092 1
182 165 16 TYR CE1 C 118.235 0.030 1
183 165 16 TYR CE2 C 118.235 0.030 1
184 165 16 TYR N N 122.101 0.121 1
185 166 17 ASP H H 5.850 0.002 1
186 166 17 ASP HA H 4.759 0.012 1
187 166 17 ASP HB2 H 1.926 0.005 2
188 166 17 ASP HB3 H 3.044 0.002 2
189 166 17 ASP C C 172.080 0.000 1
190 166 17 ASP CA C 54.065 0.007 1
191 166 17 ASP CB C 39.044 0.037 1
192 166 17 ASP N N 121.826 0.017 1
193 167 18 TYR H H 8.030 0.002 1
194 167 18 TYR HA H 5.602 0.004 1
195 167 18 TYR HB2 H 2.706 0.004 2
196 167 18 TYR HB3 H 2.623 0.003 2
197 167 18 TYR HD1 H 6.691 0.002 3
198 167 18 TYR HD2 H 6.691 0.002 3
199 167 18 TYR C C 175.952 0.000 1
200 167 18 TYR CA C 56.831 0.014 1
201 167 18 TYR CB C 44.434 0.046 1
202 167 18 TYR CD1 C 132.454 0.000 1
203 167 18 TYR CD2 C 132.454 0.000 1
204 167 18 TYR N N 122.567 0.031 1
205 168 19 ASP H H 8.929 0.003 1
206 168 19 ASP HA H 6.138 0.002 1
207 168 19 ASP HB2 H 3.094 0.004 2
208 168 19 ASP HB3 H 2.540 0.003 2
209 168 19 ASP C C 175.024 0.000 1
210 168 19 ASP CA C 52.852 0.042 1
211 168 19 ASP CB C 46.378 0.034 1
212 168 19 ASP N N 121.901 0.018 1
213 169 20 TYR H H 10.345 0.002 1
214 169 20 TYR HA H 6.550 0.002 1
215 169 20 TYR HB2 H 2.746 0.002 2
216 169 20 TYR HB3 H 3.009 0.004 2
217 169 20 TYR HD1 H 6.824 0.012 3
218 169 20 TYR HD2 H 6.824 0.012 3
219 169 20 TYR C C 172.807 0.000 1
220 169 20 TYR CA C 55.276 0.035 1
221 169 20 TYR CB C 42.728 0.057 1
222 169 20 TYR CD1 C 132.496 0.035 1
223 169 20 TYR CD2 C 132.496 0.035 1
224 169 20 TYR N N 117.698 0.016 1
225 170 21 ALA H H 8.575 0.002 1
226 170 21 ALA HA H 4.331 0.002 1
227 170 21 ALA HB H -0.337 0.002 1
228 170 21 ALA C C 175.907 0.000 1
229 170 21 ALA CA C 51.201 0.037 1
230 170 21 ALA CB C 19.567 0.025 1
231 170 21 ALA N N 123.260 0.024 1
232 171 22 THR H H 8.443 0.003 1
233 171 22 THR HA H 4.926 0.002 1
234 171 22 THR HB H 4.723 0.011 1
235 171 22 THR HG2 H 1.277 0.004 1
236 171 22 THR C C 172.088 0.000 1
237 171 22 THR CA C 61.878 0.036 1
238 171 22 THR CB C 69.407 0.018 1
239 171 22 THR CG2 C 18.653 0.038 1
240 171 22 THR N N 115.932 0.024 1
241 172 23 ARG H H 9.030 0.002 1
242 172 23 ARG HA H 4.591 0.004 1
243 172 23 ARG HB2 H 1.710 0.004 2
244 172 23 ARG HB3 H 2.052 0.006 2
245 172 23 ARG HG2 H 1.565 0.006 2
246 172 23 ARG HG3 H 1.568 0.006 2
247 172 23 ARG HD2 H 3.179 0.003 2
248 172 23 ARG HD3 H 3.178 0.003 2
249 172 23 ARG C C 177.120 0.000 1
250 172 23 ARG CA C 55.779 0.033 1
251 172 23 ARG CB C 31.132 0.049 1
252 172 23 ARG CG C 27.704 0.062 1
253 172 23 ARG CD C 43.544 0.026 1
254 172 23 ARG N N 123.374 0.034 1
255 173 24 THR H H 8.547 0.004 1
256 173 24 THR HA H 4.336 0.003 1
257 173 24 THR HB H 4.256 0.003 1
258 173 24 THR HG2 H 1.036 0.002 1
259 173 24 THR C C 173.523 0.000 1
260 173 24 THR CA C 62.851 0.041 1
261 173 24 THR CB C 69.347 0.023 1
262 173 24 THR CG2 C 20.614 0.042 1
263 173 24 THR N N 117.262 0.020 1
264 174 25 LYS H H 8.523 0.002 1
265 174 25 LYS HA H 4.584 0.001 1
266 174 25 LYS HB2 H 1.588 0.003 2
267 174 25 LYS HB3 H 2.052 0.007 2
268 174 25 LYS HG2 H 1.492 0.013 2
269 174 25 LYS HG3 H 1.571 0.007 2
270 174 25 LYS HD2 H 1.736 0.002 2
271 174 25 LYS HD3 H 1.820 0.003 2
272 174 25 LYS HE2 H 3.066 0.006 2
273 174 25 LYS HE3 H 3.067 0.005 2
274 174 25 LYS C C 175.478 0.000 1
275 174 25 LYS CA C 56.354 0.008 1
276 174 25 LYS CB C 36.695 0.034 1
277 174 25 LYS CG C 25.349 0.078 1
278 174 25 LYS CD C 29.435 0.054 1
279 174 25 LYS CE C 42.460 0.055 1
280 174 25 LYS N N 124.324 0.036 1
281 175 26 LYS H H 8.174 0.006 1
282 175 26 LYS HA H 4.028 0.003 1
283 175 26 LYS HB2 H 1.374 0.004 2
284 175 26 LYS HB3 H 0.547 0.009 2
285 175 26 LYS HG2 H 1.182 0.009 2
286 175 26 LYS HG3 H 1.190 0.008 2
287 175 26 LYS HD2 H 1.597 0.006 2
288 175 26 LYS HD3 H 1.518 0.005 2
289 175 26 LYS HE2 H 3.066 0.005 2
290 175 26 LYS HE3 H 3.065 0.006 2
291 175 26 LYS C C 175.519 0.000 1
292 175 26 LYS CA C 54.544 0.041 1
293 175 26 LYS CB C 30.227 0.073 1
294 175 26 LYS CG C 24.562 0.028 1
295 175 26 LYS CD C 29.106 0.060 1
296 175 26 LYS CE C 42.641 0.045 1
297 175 26 LYS N N 121.615 0.105 1
298 176 27 SER H H 7.898 0.003 1
299 176 27 SER HA H 3.905 0.004 1
300 176 27 SER HB2 H 3.968 0.006 2
301 176 27 SER HB3 H 3.817 0.007 2
302 176 27 SER C C 175.331 0.000 1
303 176 27 SER CA C 60.733 0.039 1
304 176 27 SER CB C 63.076 0.058 1
305 176 27 SER N N 118.508 0.035 1
306 177 28 TRP H H 7.233 0.008 1
307 177 28 TRP HA H 4.623 0.004 1
308 177 28 TRP HB2 H 3.217 0.002 2
309 177 28 TRP HB3 H 3.408 0.004 2
310 177 28 TRP HD1 H 7.131 0.002 1
311 177 28 TRP HE1 H 10.232 0.002 1
312 177 28 TRP HE3 H 7.271 0.003 1
313 177 28 TRP HZ2 H 7.403 0.001 1
314 177 28 TRP HZ3 H 6.713 0.004 1
315 177 28 TRP HH2 H 7.013 0.002 1
316 177 28 TRP C C 176.110 0.000 1
317 177 28 TRP CA C 56.546 0.056 1
318 177 28 TRP CB C 28.099 0.042 1
319 177 28 TRP CD1 C 127.455 0.074 1
320 177 28 TRP CE3 C 120.595 0.078 1
321 177 28 TRP CZ2 C 114.422 0.013 1
322 177 28 TRP CZ3 C 122.336 0.010 1
323 177 28 TRP CH2 C 124.550 0.024 1
324 177 28 TRP N N 119.224 0.061 1
325 177 28 TRP NE1 N 130.116 0.005 1
326 178 29 LEU H H 7.301 0.005 1
327 178 29 LEU HA H 4.165 0.002 1
328 178 29 LEU HB2 H 1.073 0.004 2
329 178 29 LEU HB3 H 1.404 0.002 2
330 178 29 LEU HG H 1.267 0.004 1
331 178 29 LEU HD1 H 0.769 0.004 2
332 178 29 LEU HD2 H 0.652 0.005 2
333 178 29 LEU C C 174.533 0.000 1
334 178 29 LEU CA C 54.372 0.019 1
335 178 29 LEU CB C 42.856 0.035 1
336 178 29 LEU CG C 26.841 0.101 1
337 178 29 LEU CD1 C 25.699 0.069 2
338 178 29 LEU CD2 C 25.034 0.052 2
339 178 29 LEU N N 121.024 0.027 1
340 179 30 ILE H H 6.937 0.002 1
341 179 30 ILE HA H 3.750 0.002 1
342 179 30 ILE HB H 1.703 0.004 1
343 179 30 ILE HG12 H 0.628 0.003 2
344 179 30 ILE HG13 H 1.437 0.003 2
345 179 30 ILE HG2 H 0.175 0.002 1
346 179 30 ILE HD1 H 0.814 0.005 1
347 179 30 ILE CA C 59.217 0.025 1
348 179 30 ILE CB C 38.273 0.019 1
349 179 30 ILE CG1 C 28.706 0.055 1
350 179 30 ILE CG2 C 15.406 0.020 1
351 179 30 ILE CD1 C 13.734 0.028 1
352 179 30 ILE N N 117.048 0.015 1
353 180 31 PRO HA H 4.509 0.002 1
354 180 31 PRO HB2 H 1.607 0.006 2
355 180 31 PRO HB3 H 2.272 0.003 2
356 180 31 PRO HG2 H 1.746 0.005 2
357 180 31 PRO HG3 H 1.743 0.004 2
358 180 31 PRO HD2 H 4.238 0.004 2
359 180 31 PRO HD3 H 3.106 0.003 2
360 180 31 PRO C C 174.862 0.000 1
361 180 31 PRO CA C 62.965 0.066 1
362 180 31 PRO CB C 33.379 0.058 1
363 180 31 PRO CG C 27.908 0.040 1
364 180 31 PRO CD C 50.311 0.053 1
365 181 32 SER H H 8.458 0.002 1
366 181 32 SER HA H 4.448 0.002 1
367 181 32 SER HB2 H 3.924 0.003 2
368 181 32 SER HB3 H 3.917 0.003 2
369 181 32 SER C C 174.861 0.000 1
370 181 32 SER CA C 59.049 0.055 1
371 181 32 SER CB C 63.874 0.025 1
372 181 32 SER N N 114.946 0.013 1
373 182 33 ARG H H 7.282 0.003 1
374 182 33 ARG HA H 4.981 0.002 1
375 182 33 ARG HB2 H 1.903 0.009 2
376 182 33 ARG HB3 H 2.096 0.005 2
377 182 33 ARG HG2 H 1.764 0.004 2
378 182 33 ARG HG3 H 1.947 0.011 2
379 182 33 ARG HD2 H 3.323 0.005 2
380 182 33 ARG HD3 H 3.244 0.003 2
381 182 33 ARG HE H 7.255 0.001 1
382 182 33 ARG C C 174.670 0.000 1
383 182 33 ARG CA C 56.040 0.031 1
384 182 33 ARG CB C 33.947 0.048 1
385 182 33 ARG CG C 27.144 0.075 1
386 182 33 ARG CD C 43.727 0.028 1
387 182 33 ARG CZ C 159.650 0.000 1
388 182 33 ARG N N 118.774 0.031 1
389 182 33 ARG NE N 84.054 0.005 1
390 183 34 VAL H H 8.499 0.003 1
391 183 34 VAL HA H 5.111 0.002 1
392 183 34 VAL HB H 1.459 0.001 1
393 183 34 VAL HG1 H 0.901 0.001 2
394 183 34 VAL HG2 H -0.042 0.002 2
395 183 34 VAL C C 173.095 0.000 1
396 183 34 VAL CA C 61.254 0.038 1
397 183 34 VAL CB C 36.105 0.033 1
398 183 34 VAL CG1 C 23.950 0.023 2
399 183 34 VAL CG2 C 20.189 0.031 2
400 183 34 VAL N N 124.994 0.022 1
401 184 35 TYR H H 8.263 0.006 1
402 184 35 TYR HA H 5.444 0.002 1
403 184 35 TYR HB2 H 2.336 0.003 2
404 184 35 TYR HB3 H 2.996 0.002 2
405 184 35 TYR HD1 H 6.415 0.002 3
406 184 35 TYR HD2 H 6.415 0.002 3
407 184 35 TYR HE1 H 5.960 0.002 3
408 184 35 TYR HE2 H 5.960 0.002 3
409 184 35 TYR C C 172.618 0.000 1
410 184 35 TYR CA C 56.046 0.021 1
411 184 35 TYR CB C 40.446 0.035 1
412 184 35 TYR CD1 C 132.819 0.016 1
413 184 35 TYR CD2 C 132.819 0.016 1
414 184 35 TYR CE1 C 117.812 0.036 1
415 184 35 TYR CE2 C 117.812 0.036 1
416 184 35 TYR N N 120.708 0.028 1
417 185 36 ASP H H 9.264 0.004 1
418 185 36 ASP HA H 5.916 0.003 1
419 185 36 ASP HB2 H 3.259 0.004 2
420 185 36 ASP HB3 H 2.822 0.002 2
421 185 36 ASP C C 174.730 0.000 1
422 185 36 ASP CA C 53.569 0.016 1
423 185 36 ASP CB C 47.370 0.031 1
424 185 36 ASP N N 116.333 0.014 1
425 186 37 ASP H H 8.742 0.002 1
426 186 37 ASP HA H 5.376 0.001 1
427 186 37 ASP HB2 H 2.633 0.006 2
428 186 37 ASP HB3 H 3.433 0.002 2
429 186 37 ASP C C 178.187 0.000 1
430 186 37 ASP CA C 52.265 0.017 1
431 186 37 ASP CB C 43.220 0.022 1
432 186 37 ASP N N 119.934 0.029 1
433 187 38 GLY H H 9.602 0.004 1
434 187 38 GLY HA2 H 3.461 0.005 2
435 187 38 GLY HA3 H 4.375 0.004 2
436 187 38 GLY C C 173.308 0.000 1
437 187 38 GLY CA C 45.500 0.032 1
438 187 38 GLY N N 110.825 0.017 1
439 188 39 LYS H H 8.399 0.002 1
440 188 39 LYS HA H 4.277 0.002 1
441 188 39 LYS HB2 H 1.583 0.003 2
442 188 39 LYS HB3 H 1.441 0.004 2
443 188 39 LYS HG2 H 1.173 0.005 2
444 188 39 LYS HG3 H 0.941 0.004 2
445 188 39 LYS HD2 H 1.495 0.002 1
446 188 39 LYS HD3 H 1.495 0.002 1
447 188 39 LYS HE2 H 2.804 0.007 2
448 188 39 LYS HE3 H 2.799 0.004 2
449 188 39 LYS C C 174.702 0.000 1
450 188 39 LYS CA C 57.699 0.058 1
451 188 39 LYS CB C 35.006 0.031 1
452 188 39 LYS CG C 24.767 0.044 1
453 188 39 LYS CD C 28.894 0.042 1
454 188 39 LYS CE C 42.120 0.040 1
455 188 39 LYS N N 121.896 0.018 1
456 189 40 PHE H H 9.557 0.002 1
457 189 40 PHE HA H 5.113 0.002 1
458 189 40 PHE HB2 H 2.446 0.003 2
459 189 40 PHE HB3 H 2.672 0.003 2
460 189 40 PHE HD1 H 7.174 0.001 3
461 189 40 PHE HD2 H 7.174 0.001 3
462 189 40 PHE C C 174.563 0.000 1
463 189 40 PHE CA C 54.208 0.025 1
464 189 40 PHE CB C 41.036 0.034 1
465 189 40 PHE N N 119.809 0.021 1
466 190 41 THR H H 8.635 0.005 1
467 190 41 THR HA H 4.465 0.003 1
468 190 41 THR HB H 3.815 0.005 1
469 190 41 THR HG2 H 0.951 0.003 1
470 190 41 THR C C 171.381 0.000 1
471 190 41 THR CA C 62.361 0.071 1
472 190 41 THR CB C 69.993 0.043 1
473 190 41 THR CG2 C 20.172 0.086 1
474 190 41 THR N N 114.435 0.010 1
475 191 42 TYR H H 9.192 0.003 1
476 191 42 TYR HA H 4.586 0.003 1
477 191 42 TYR HB2 H 1.464 0.002 2
478 191 42 TYR HB3 H 2.113 0.002 2
479 191 42 TYR HD1 H 6.576 0.003 3
480 191 42 TYR HD2 H 6.576 0.003 3
481 191 42 TYR HE1 H 6.531 0.002 3
482 191 42 TYR HE2 H 6.531 0.002 3
483 191 42 TYR C C 174.236 0.000 1
484 191 42 TYR CA C 56.810 0.026 1
485 191 42 TYR CB C 38.662 0.038 1
486 191 42 TYR CD1 C 134.268 0.059 1
487 191 42 TYR CD2 C 134.268 0.059 1
488 191 42 TYR CE1 C 116.682 0.033 1
489 191 42 TYR CE2 C 116.682 0.033 1
490 191 42 TYR N N 126.395 0.019 1
491 192 43 ILE H H 8.967 0.002 1
492 192 43 ILE HA H 4.499 0.003 1
493 192 43 ILE HB H 1.993 0.002 1
494 192 43 ILE HG12 H 0.701 0.002 2
495 192 43 ILE HG13 H 1.458 0.004 2
496 192 43 ILE HG2 H 0.771 0.002 1
497 192 43 ILE HD1 H 0.632 0.003 1
498 192 43 ILE C C 174.734 0.000 1
499 192 43 ILE CA C 60.337 0.022 1
500 192 43 ILE CB C 40.211 0.025 1
501 192 43 ILE CG1 C 27.026 0.043 1
502 192 43 ILE CG2 C 18.105 0.035 1
503 192 43 ILE CD1 C 14.124 0.035 1
504 192 43 ILE N N 122.349 0.018 1
505 193 44 ASN H H 8.965 0.002 1
506 193 44 ASN HA H 5.505 0.002 1
507 193 44 ASN HB2 H 2.850 0.004 2
508 193 44 ASN HB3 H 2.897 0.005 2
509 193 44 ASN HD21 H 6.882 0.000 2
510 193 44 ASN HD22 H 7.101 0.000 2
511 193 44 ASN C C 173.998 0.000 1
512 193 44 ASN CA C 53.275 0.020 1
513 193 44 ASN CB C 40.446 0.045 1
514 193 44 ASN CG C 176.337 0.010 1
515 193 44 ASN N N 126.647 0.012 1
516 193 44 ASN ND2 N 109.923 0.000 1
517 194 45 MET H H 8.516 0.002 1
518 194 45 MET HA H 4.878 0.002 1
519 194 45 MET HB2 H 1.888 0.004 2
520 194 45 MET HB3 H 2.120 0.002 2
521 194 45 MET HG2 H 2.283 0.002 1
522 194 45 MET HG3 H 2.283 0.002 1
523 194 45 MET C C 173.741 0.000 1
524 194 45 MET CA C 54.422 0.013 1
525 194 45 MET CB C 36.859 0.036 1
526 194 45 MET CG C 31.635 0.028 1
527 194 45 MET N N 122.186 0.011 1
528 195 46 ASP H H 8.369 0.002 1
529 195 46 ASP HA H 4.756 0.011 1
530 195 46 ASP HB2 H 2.994 0.005 2
531 195 46 ASP HB3 H 2.624 0.011 2
532 195 46 ASP C C 177.061 0.000 1
533 195 46 ASP CA C 53.352 0.034 1
534 195 46 ASP CB C 39.606 0.051 1
535 195 46 ASP N N 118.293 0.054 1
536 196 47 LEU H H 8.213 0.011 1
537 196 47 LEU HA H 4.452 0.003 1
538 196 47 LEU HB2 H 1.956 0.004 2
539 196 47 LEU HB3 H 1.708 0.003 2
540 196 47 LEU HG H 1.713 0.002 1
541 196 47 LEU HD1 H 0.618 0.004 2
542 196 47 LEU HD2 H 0.788 0.003 2
543 196 47 LEU C C 178.855 0.000 1
544 196 47 LEU CA C 55.968 0.022 1
545 196 47 LEU CB C 40.284 0.035 1
546 196 47 LEU CG C 26.849 0.032 1
547 196 47 LEU CD1 C 23.336 0.042 2
548 196 47 LEU CD2 C 25.611 0.066 2
549 196 47 LEU N N 124.620 0.112 1
550 197 48 THR H H 8.264 0.002 1
551 197 48 THR HA H 4.232 0.010 1
552 197 48 THR HB H 4.249 0.012 1
553 197 48 THR HG2 H 1.369 0.003 1
554 197 48 THR C C 175.789 0.000 1
555 197 48 THR CA C 64.324 0.020 1
556 197 48 THR CB C 69.096 0.059 1
557 197 48 THR CG2 C 21.752 0.022 1
558 197 48 THR N N 111.428 0.115 1
559 198 49 ARG H H 6.913 0.002 1
560 198 49 ARG HA H 3.874 0.003 1
561 198 49 ARG HB2 H 0.979 0.002 2
562 198 49 ARG HB3 H 0.981 0.004 2
563 198 49 ARG HG2 H 0.970 0.004 2
564 198 49 ARG HG3 H 1.071 0.004 2
565 198 49 ARG HD2 H 2.440 0.003 2
566 198 49 ARG HD3 H 2.253 0.003 2
567 198 49 ARG HE H 6.541 0.007 1
568 198 49 ARG C C 174.823 0.000 1
569 198 49 ARG CA C 55.103 0.027 1
570 198 49 ARG CB C 29.516 0.032 1
571 198 49 ARG CG C 26.279 0.032 1
572 198 49 ARG CD C 42.316 0.034 1
573 198 49 ARG N N 117.071 0.011 1
574 198 49 ARG NE N 84.199 0.014 1
575 199 50 PHE H H 7.187 0.003 1
576 199 50 PHE HA H 4.639 0.002 1
577 199 50 PHE HB2 H 2.822 0.003 2
578 199 50 PHE HB3 H 2.964 0.004 2
579 199 50 PHE HD1 H 7.070 0.002 3
580 199 50 PHE HD2 H 7.070 0.002 3
581 199 50 PHE HE1 H 6.885 0.010 3
582 199 50 PHE HE2 H 6.885 0.010 3
583 199 50 PHE HZ H 6.955 0.002 1
584 199 50 PHE CA C 55.271 0.000 1
585 199 50 PHE CB C 38.965 0.008 1
586 199 50 PHE CD1 C 132.351 0.097 1
587 199 50 PHE CD2 C 132.351 0.097 1
588 199 50 PHE CE1 C 130.757 0.067 1
589 199 50 PHE CE2 C 130.757 0.067 1
590 199 50 PHE CZ C 129.028 0.036 1
591 199 50 PHE N N 118.573 0.028 1
592 200 51 PRO HA H 4.503 0.004 1
593 200 51 PRO HB2 H 2.348 0.002 2
594 200 51 PRO HB3 H 1.942 0.004 2
595 200 51 PRO HG2 H 2.040 0.005 1
596 200 51 PRO HG3 H 2.040 0.002 1
597 200 51 PRO HD2 H 3.613 0.009 2
598 200 51 PRO HD3 H 3.594 0.008 2
599 200 51 PRO C C 177.145 0.000 1
600 200 51 PRO CA C 63.112 0.062 1
601 200 51 PRO CB C 31.940 0.068 1
602 200 51 PRO CG C 27.505 0.046 1
603 200 51 PRO CD C 50.525 0.041 1
604 201 52 THR H H 8.125 0.002 1
605 201 52 THR HA H 4.064 0.005 1
606 201 52 THR HB H 4.182 0.001 1
607 201 52 THR HG2 H 1.243 0.001 1
608 201 52 THR C C 175.612 0.000 1
609 201 52 THR CA C 63.453 0.024 1
610 201 52 THR CB C 69.134 0.060 1
611 201 52 THR CG2 C 21.697 0.024 1
612 201 52 THR N N 113.979 0.014 1
613 202 53 GLY H H 8.273 0.002 1
614 202 53 GLY HA2 H 3.540 0.004 2
615 202 53 GLY HA3 H 4.073 0.006 2
616 202 53 GLY C C 173.707 0.000 1
617 202 53 GLY CA C 45.410 0.018 1
618 202 53 GLY N N 111.769 0.025 1
619 203 54 ASN H H 8.174 0.003 1
620 203 54 ASN HA H 4.949 0.002 1
621 203 54 ASN HB2 H 2.820 0.003 2
622 203 54 ASN HB3 H 2.670 0.002 2
623 203 54 ASN HD21 H 6.965 0.001 2
624 203 54 ASN HD22 H 7.362 0.005 2
625 203 54 ASN C C 173.576 0.000 1
626 203 54 ASN CA C 52.108 0.041 1
627 203 54 ASN CB C 38.862 0.031 1
628 203 54 ASN CG C 177.809 0.007 1
629 203 54 ASN N N 119.836 0.012 1
630 203 54 ASN ND2 N 110.892 0.024 1
631 204 55 PHE H H 7.846 0.002 1
632 204 55 PHE HA H 4.326 0.003 1
633 204 55 PHE HB2 H 2.870 0.004 2
634 204 55 PHE HB3 H 2.974 0.005 2
635 204 55 PHE HD1 H 7.221 0.005 3
636 204 55 PHE HD2 H 7.221 0.005 3
637 204 55 PHE HE1 H 7.482 0.007 3
638 204 55 PHE HE2 H 7.482 0.007 3
639 204 55 PHE CA C 55.720 0.036 1
640 204 55 PHE CB C 37.860 0.022 1
641 204 55 PHE CD1 C 130.515 0.003 1
642 204 55 PHE CD2 C 130.515 0.003 1
643 204 55 PHE CE1 C 131.335 0.000 1
644 204 55 PHE CE2 C 131.335 0.000 1
645 204 55 PHE N N 119.146 0.016 1
646 205 56 PRO HA H 4.623 0.003 1
647 205 56 PRO HB2 H 1.546 0.004 2
648 205 56 PRO HB3 H 1.926 0.002 2
649 205 56 PRO HG2 H 1.618 0.003 2
650 205 56 PRO HG3 H 1.254 0.004 2
651 205 56 PRO HD2 H 2.919 0.005 2
652 205 56 PRO HD3 H 2.427 0.005 2
653 205 56 PRO CA C 63.405 0.038 1
654 205 56 PRO CB C 32.318 0.052 1
655 205 56 PRO CG C 27.710 0.045 1
656 205 56 PRO CD C 49.789 0.051 1
657 206 57 ALA H H 8.536 0.004 1
658 206 57 ALA HA H 4.533 0.003 1
659 206 57 ALA HB H 1.427 0.001 1
660 206 57 ALA C C 175.801 0.000 1
661 206 57 ALA CA C 50.825 0.019 1
662 206 57 ALA CB C 22.134 0.038 1
663 206 57 ALA N N 124.102 0.022 1
664 207 58 VAL H H 7.791 0.002 1
665 207 58 VAL HA H 5.102 0.003 1
666 207 58 VAL HB H 1.677 0.002 1
667 207 58 VAL HG2 H 0.738 0.002 1
668 207 58 VAL C C 173.651 0.000 1
669 207 58 VAL CA C 60.944 0.052 1
670 207 58 VAL CB C 33.322 0.023 1
671 207 58 VAL CG1 C 22.406 0.038 1
672 207 58 VAL CG2 C 22.406 0.038 1
673 207 58 VAL N N 119.525 0.016 1
674 208 59 PHE H H 9.091 0.002 1
675 208 59 PHE HA H 4.860 0.003 1
676 208 59 PHE HB2 H 2.609 0.003 2
677 208 59 PHE HB3 H 2.983 0.005 2
678 208 59 PHE HD1 H 6.962 0.003 3
679 208 59 PHE HD2 H 6.962 0.003 3
680 208 59 PHE HE1 H 7.276 0.002 3
681 208 59 PHE HE2 H 7.276 0.002 3
682 208 59 PHE C C 173.235 0.000 1
683 208 59 PHE CA C 55.266 0.051 1
684 208 59 PHE CB C 42.769 0.074 1
685 208 59 PHE CD1 C 131.630 0.039 1
686 208 59 PHE CD2 C 131.630 0.039 1
687 208 59 PHE N N 124.014 0.032 1
688 209 60 ALA H H 8.713 0.002 1
689 209 60 ALA HA H 5.053 0.003 1
690 209 60 ALA HB H 0.271 0.002 1
691 209 60 ALA C C 175.071 0.000 1
692 209 60 ALA CA C 50.329 0.015 1
693 209 60 ALA CB C 24.302 0.027 1
694 209 60 ALA N N 121.817 0.026 1
695 210 61 ARG H H 7.704 0.002 1
696 210 61 ARG HA H 4.914 0.003 1
697 210 61 ARG HB2 H 2.249 0.002 2
698 210 61 ARG HB3 H 1.418 0.005 2
699 210 61 ARG HG2 H 1.426 0.005 2
700 210 61 ARG HG3 H 1.664 0.011 2
701 210 61 ARG HD2 H 3.001 0.006 2
702 210 61 ARG HD3 H 2.596 0.005 2
703 210 61 ARG HE H 7.781 0.002 1
704 210 61 ARG C C 176.598 0.000 1
705 210 61 ARG CA C 55.381 0.044 1
706 210 61 ARG CB C 37.140 0.052 1
707 210 61 ARG CG C 27.299 0.050 1
708 210 61 ARG CD C 44.372 0.066 1
709 210 61 ARG CZ C 159.560 0.000 1
710 210 61 ARG N N 111.357 0.012 1
711 210 61 ARG NE N 87.290 0.015 1
712 211 62 GLU H H 9.462 0.002 1
713 211 62 GLU HA H 4.598 0.004 1
714 211 62 GLU HB2 H 2.130 0.005 2
715 211 62 GLU HB3 H 2.331 0.006 2
716 211 62 GLU HG2 H 2.599 0.004 2
717 211 62 GLU HG3 H 2.540 0.004 2
718 211 62 GLU C C 176.271 0.000 1
719 211 62 GLU CA C 57.675 0.031 1
720 211 62 GLU CB C 31.123 0.044 1
721 211 62 GLU CG C 36.141 0.041 1
722 211 62 GLU N N 117.505 0.045 1
723 212 63 LYS H H 7.319 0.003 1
724 212 63 LYS HA H 4.592 0.000 1
725 212 63 LYS HG2 H 1.578 0.011 2
726 212 63 LYS HG3 H 1.472 0.005 2
727 212 63 LYS HE2 H 3.075 0.008 1
728 212 63 LYS HE3 H 3.075 0.008 1
729 212 63 LYS C C 176.983 0.000 1
730 212 63 LYS CA C 54.387 0.056 1
731 212 63 LYS CB C 32.469 0.047 1
732 212 63 LYS CG C 25.217 0.080 1
733 212 63 LYS CD C 29.206 0.000 1
734 212 63 LYS CE C 42.305 0.000 1
735 212 63 LYS N N 113.698 0.030 1
736 213 64 GLU H H 8.176 0.002 1
737 213 64 GLU HA H 2.044 0.006 1
738 213 64 GLU HB2 H 1.749 0.002 2
739 213 64 GLU HB3 H 1.536 0.002 2
740 213 64 GLU HG2 H 1.626 0.003 2
741 213 64 GLU HG3 H 1.615 0.003 2
742 213 64 GLU C C 175.561 0.000 1
743 213 64 GLU CA C 60.372 0.013 1
744 213 64 GLU CB C 30.735 0.050 1
745 213 64 GLU CG C 36.586 0.033 1
746 213 64 GLU N N 121.442 0.109 1
747 214 65 HIS H H 8.136 0.004 1
748 214 65 HIS HA H 4.676 0.005 1
749 214 65 HIS HB2 H 3.375 0.003 2
750 214 65 HIS HB3 H 2.853 0.006 2
751 214 65 HIS HD2 H 7.190 0.006 1
752 214 65 HIS HE1 H 7.961 0.004 1
753 214 65 HIS CA C 54.113 0.031 1
754 214 65 HIS CB C 28.052 0.067 1
755 214 65 HIS CD2 C 120.170 0.000 1
756 214 65 HIS CE1 C 136.432 0.020 1
757 214 65 HIS N N 110.694 0.010 1
758 215 66 ALA H H 6.944 0.001 1
759 215 66 ALA HA H 4.497 0.003 1
760 215 66 ALA HB H 1.625 0.001 1
761 215 66 ALA C C 174.897 0.000 1
762 215 66 ALA CA C 51.314 0.018 1
763 215 66 ALA CB C 21.838 0.020 1
764 215 66 ALA N N 122.342 0.017 1
765 216 67 GLU H H 8.106 0.004 1
766 216 67 GLU HA H 4.132 0.002 1
767 216 67 GLU HB2 H 2.034 0.002 2
768 216 67 GLU HB3 H 2.027 0.004 2
769 216 67 GLU HG2 H 2.397 0.000 2
770 216 67 GLU HG3 H 2.392 0.004 2
771 216 67 GLU C C 175.970 0.000 1
772 216 67 GLU CA C 56.848 0.017 1
773 216 67 GLU CB C 30.390 0.048 1
774 216 67 GLU CG C 36.121 0.052 1
775 216 67 GLU N N 116.661 0.015 1
776 217 68 ASP H H 8.020 0.001 1
777 217 68 ASP HA H 4.816 0.003 1
778 217 68 ASP HB2 H 2.265 0.006 2
779 217 68 ASP HB3 H 2.267 0.005 2
780 217 68 ASP C C 177.754 0.000 1
781 217 68 ASP CA C 54.907 0.020 1
782 217 68 ASP CB C 42.249 0.059 1
783 217 68 ASP N N 122.379 0.036 1
784 218 69 PHE H H 9.369 0.005 1
785 218 69 PHE HA H 5.204 0.002 1
786 218 69 PHE HB2 H 3.207 0.003 2
787 218 69 PHE HB3 H 3.145 0.007 2
788 218 69 PHE HD1 H 7.287 0.002 3
789 218 69 PHE HD2 H 7.287 0.002 3
790 218 69 PHE C C 174.255 0.000 1
791 218 69 PHE CA C 56.025 0.023 1
792 218 69 PHE CB C 41.506 0.055 1
793 218 69 PHE CD1 C 133.595 0.083 1
794 218 69 PHE CD2 C 133.595 0.083 1
795 218 69 PHE N N 118.707 0.028 1
796 219 70 LEU H H 8.649 0.001 1
797 219 70 LEU HA H 4.146 0.002 1
798 219 70 LEU HB2 H 1.660 0.001 1
799 219 70 LEU HB3 H 1.660 0.001 1
800 219 70 LEU HG H 1.654 0.003 1
801 219 70 LEU HD1 H 0.794 0.000 2
802 219 70 LEU HD2 H 0.874 0.003 2
803 219 70 LEU C C 176.842 0.000 1
804 219 70 LEU CA C 56.700 0.020 1
805 219 70 LEU CB C 42.949 0.022 1
806 219 70 LEU CG C 27.007 0.062 1
807 219 70 LEU CD1 C 25.035 0.000 2
808 219 70 LEU CD2 C 24.815 0.012 2
809 219 70 LEU N N 124.262 0.010 1
810 220 71 VAL H H 7.412 0.002 1
811 220 71 VAL HA H 4.635 0.002 1
812 220 71 VAL HB H 1.993 0.003 1
813 220 71 VAL HG1 H 0.470 0.003 2
814 220 71 VAL HG2 H 0.404 0.003 2
815 220 71 VAL C C 174.874 0.000 1
816 220 71 VAL CA C 58.947 0.019 1
817 220 71 VAL CB C 34.473 0.025 1
818 220 71 VAL CG1 C 23.702 0.024 2
819 220 71 VAL CG2 C 18.713 0.010 2
820 220 71 VAL N N 115.137 0.013 1
821 221 72 ASN H H 8.762 0.005 1
822 221 72 ASN HA H 4.738 0.002 1
823 221 72 ASN HB2 H 2.667 0.007 2
824 221 72 ASN HB3 H 2.629 0.002 2
825 221 72 ASN HD21 H 7.347 0.001 2
826 221 72 ASN HD22 H 6.722 0.002 2
827 221 72 ASN C C 174.437 0.000 1
828 221 72 ASN CA C 53.767 0.064 1
829 221 72 ASN CB C 39.226 0.086 1
830 221 72 ASN CG C 176.171 0.010 1
831 221 72 ASN N N 121.468 0.013 1
832 221 72 ASN ND2 N 110.940 0.009 1
833 222 73 THR H H 8.214 0.004 1
834 222 73 THR HA H 5.404 0.005 1
835 222 73 THR HB H 3.820 0.003 1
836 222 73 THR HG2 H 0.986 0.002 1
837 222 73 THR C C 174.654 0.000 1
838 222 73 THR CA C 60.759 0.031 1
839 222 73 THR CB C 71.556 0.056 1
840 222 73 THR CG2 C 22.732 0.066 1
841 222 73 THR N N 119.913 0.075 1
842 223 74 THR H H 9.175 0.005 1
843 223 74 THR HA H 4.602 0.004 1
844 223 74 THR HB H 4.242 0.002 1
845 223 74 THR HG2 H 1.194 0.002 1
846 223 74 THR C C 172.257 0.000 1
847 223 74 THR CA C 60.494 0.026 1
848 223 74 THR CB C 71.615 0.033 1
849 223 74 THR CG2 C 22.486 0.063 1
850 223 74 THR N N 118.610 0.013 1
851 224 75 VAL H H 8.380 0.001 1
852 224 75 VAL HA H 4.691 0.004 1
853 224 75 VAL HB H 1.746 0.002 1
854 224 75 VAL HG1 H 0.641 0.002 2
855 224 75 VAL HG2 H 0.638 0.003 2
856 224 75 VAL C C 175.911 0.000 1
857 224 75 VAL CA C 61.709 0.025 1
858 224 75 VAL CB C 33.851 0.025 1
859 224 75 VAL CG1 C 21.318 0.022 2
860 224 75 VAL CG2 C 21.296 0.036 2
861 224 75 VAL N N 122.000 0.018 1
862 225 76 GLU H H 8.733 0.002 1
863 225 76 GLU HA H 4.558 0.001 1
864 225 76 GLU HB2 H 2.007 0.003 2
865 225 76 GLU HB3 H 1.816 0.005 2
866 225 76 GLU HG2 H 2.188 0.004 1
867 225 76 GLU HG3 H 2.188 0.004 1
868 225 76 GLU C C 175.970 0.000 1
869 225 76 GLU CA C 55.248 0.021 1
870 225 76 GLU CB C 31.835 0.051 1
871 225 76 GLU CG C 35.800 0.056 1
872 225 76 GLU N N 128.797 0.035 1
873 226 77 GLY H H 8.984 0.001 1
874 226 77 GLY HA2 H 3.663 0.001 2
875 226 77 GLY HA3 H 3.950 0.002 2
876 226 77 GLY C C 174.018 0.000 1
877 226 77 GLY CA C 47.623 0.017 1
878 226 77 GLY N N 117.100 0.012 1
879 227 78 ASN H H 8.518 0.003 1
880 227 78 ASN HA H 5.093 0.003 1
881 227 78 ASN HB2 H 2.760 0.002 2
882 227 78 ASN HB3 H 3.737 0.004 2
883 227 78 ASN HD21 H 6.742 0.006 2
884 227 78 ASN HD22 H 7.476 0.001 2
885 227 78 ASN C C 173.818 0.000 1
886 227 78 ASN CA C 53.324 0.025 1
887 227 78 ASN CB C 39.094 0.050 1
888 227 78 ASN N N 125.872 0.013 1
889 227 78 ASN ND2 N 112.453 0.032 1
890 228 79 THR H H 8.093 0.002 1
891 228 79 THR HA H 4.989 0.002 1
892 228 79 THR HB H 4.215 0.002 1
893 228 79 THR HG2 H 1.226 0.003 1
894 228 79 THR C C 172.578 0.000 1
895 228 79 THR CA C 62.322 0.026 1
896 228 79 THR CB C 71.208 0.061 1
897 228 79 THR CG2 C 22.661 0.033 1
898 228 79 THR N N 116.278 0.019 1
899 229 80 LEU H H 9.138 0.003 1
900 229 80 LEU HA H 4.670 0.002 1
901 229 80 LEU HB2 H 1.243 0.003 2
902 229 80 LEU HB3 H 1.761 0.002 2
903 229 80 LEU HG H 1.610 0.004 1
904 229 80 LEU HD1 H 0.715 0.005 2
905 229 80 LEU HD2 H 0.736 0.005 2
906 229 80 LEU C C 174.842 0.000 1
907 229 80 LEU CA C 54.215 0.029 1
908 229 80 LEU CB C 42.773 0.026 1
909 229 80 LEU CD1 C 25.383 0.026 1
910 229 80 LEU CD2 C 25.383 0.026 1
911 229 80 LEU N N 126.899 0.014 1
912 230 81 ILE H H 9.199 0.003 1
913 230 81 ILE HA H 4.364 0.003 1
914 230 81 ILE HB H 1.777 0.005 1
915 230 81 ILE HG12 H 0.865 0.003 2
916 230 81 ILE HG13 H 1.472 0.003 2
917 230 81 ILE HG2 H 0.157 0.002 1
918 230 81 ILE HD1 H 0.791 0.002 1
919 230 81 ILE C C 175.769 0.000 1
920 230 81 ILE CA C 60.947 0.042 1
921 230 81 ILE CB C 37.888 0.047 1
922 230 81 ILE CG1 C 27.938 0.053 1
923 230 81 ILE CG2 C 17.954 0.033 1
924 230 81 ILE CD1 C 14.332 0.046 1
925 230 81 ILE N N 124.563 0.025 1
926 231 82 VAL H H 9.551 0.002 1
927 231 82 VAL HA H 4.396 0.002 1
928 231 82 VAL HB H 2.082 0.003 1
929 231 82 VAL HG1 H 0.847 0.010 2
930 231 82 VAL HG2 H 0.947 0.003 2
931 231 82 VAL C C 177.601 0.000 1
932 231 82 VAL CA C 61.152 0.034 1
933 231 82 VAL CB C 33.474 0.077 1
934 231 82 VAL CG1 C 21.484 0.089 2
935 231 82 VAL CG2 C 20.552 0.040 2
936 231 82 VAL N N 129.379 0.029 1
937 232 83 HIS H H 8.940 0.004 1
938 232 83 HIS HA H 4.376 0.003 1
939 232 83 HIS HB2 H 3.326 0.004 2
940 232 83 HIS HB3 H 3.219 0.003 2
941 232 83 HIS HD2 H 7.058 0.006 1
942 232 83 HIS CA C 56.106 0.023 1
943 232 83 HIS CB C 26.999 0.088 1
944 232 83 HIS CD2 C 118.996 0.118 1
945 232 83 HIS N N 127.758 0.031 1
946 233 84 GLY H H 8.316 0.003 1
947 233 84 GLY HA2 H 4.186 0.002 2
948 233 84 GLY HA3 H 3.918 0.006 2
949 233 84 GLY C C 171.592 0.000 1
950 233 84 GLY CA C 45.390 0.024 1
951 233 84 GLY N N 114.950 0.026 1
952 234 85 THR H H 6.976 0.003 1
953 234 85 THR HA H 4.283 0.003 1
954 234 85 THR HB H 3.625 0.002 1
955 234 85 THR HG2 H 0.699 0.001 1
956 234 85 THR C C 172.557 0.000 1
957 234 85 THR CA C 59.311 0.029 1
958 234 85 THR CB C 71.311 0.039 1
959 234 85 THR CG2 C 20.932 0.012 1
960 234 85 THR N N 106.855 0.023 1
961 235 86 TYR H H 9.203 0.002 1
962 235 86 TYR HA H 4.903 0.002 1
963 235 86 TYR HB2 H 3.183 0.002 2
964 235 86 TYR HB3 H 2.299 0.002 2
965 235 86 TYR HD1 H 6.964 0.003 3
966 235 86 TYR HD2 H 6.964 0.003 3
967 235 86 TYR HE1 H 6.658 0.003 3
968 235 86 TYR HE2 H 6.658 0.003 3
969 235 86 TYR CA C 56.151 0.029 1
970 235 86 TYR CB C 42.851 0.043 1
971 235 86 TYR CD1 C 133.745 0.071 1
972 235 86 TYR CD2 C 133.745 0.071 1
973 235 86 TYR CE1 C 117.719 0.049 1
974 235 86 TYR CE2 C 117.719 0.049 1
975 235 86 TYR N N 121.084 0.012 1
976 236 87 PRO HA H 4.154 0.002 1
977 236 87 PRO HB2 H 2.052 0.003 2
978 236 87 PRO HB3 H 2.288 0.004 2
979 236 87 PRO HG2 H 2.681 0.002 2
980 236 87 PRO HG3 H 2.215 0.004 2
981 236 87 PRO HD2 H 4.151 0.003 2
982 236 87 PRO HD3 H 4.010 0.004 2
983 236 87 PRO C C 176.853 0.000 1
984 236 87 PRO CA C 64.915 0.034 1
985 236 87 PRO CB C 32.394 0.047 1
986 236 87 PRO CG C 28.138 0.034 1
987 236 87 PRO CD C 50.506 0.039 1
988 237 88 PHE H H 7.244 0.002 1
989 237 88 PHE HA H 5.516 0.002 1
990 237 88 PHE HB2 H 2.942 0.002 2
991 237 88 PHE HB3 H 2.943 0.002 2
992 237 88 PHE HD1 H 7.076 0.004 3
993 237 88 PHE HD2 H 7.076 0.004 3
994 237 88 PHE C C 174.539 0.000 1
995 237 88 PHE CA C 56.477 0.020 1
996 237 88 PHE CB C 43.486 0.044 1
997 237 88 PHE N N 111.647 0.014 1
998 238 89 LEU H H 9.103 0.002 1
999 238 89 LEU HA H 5.382 0.001 1
1000 238 89 LEU HB2 H 1.390 0.010 2
1001 238 89 LEU HB3 H 1.668 0.003 2
1002 238 89 LEU HG H 1.868 0.002 1
1003 238 89 LEU HD1 H 0.966 0.003 2
1004 238 89 LEU HD2 H 0.886 0.006 2
1005 238 89 LEU C C 175.038 0.000 1
1006 238 89 LEU CA C 53.466 0.020 1
1007 238 89 LEU CB C 47.542 0.055 1
1008 238 89 LEU CG C 27.127 0.076 1
1009 238 89 LEU CD1 C 25.138 0.014 1
1010 238 89 LEU CD2 C 25.138 0.014 1
1011 238 89 LEU N N 119.268 0.015 1
1012 239 90 VAL H H 9.366 0.002 1
1013 239 90 VAL HA H 4.849 0.003 1
1014 239 90 VAL HB H 1.951 0.004 1
1015 239 90 VAL HG1 H 0.969 0.000 2
1016 239 90 VAL HG2 H 0.974 0.005 2
1017 239 90 VAL C C 174.509 0.000 1
1018 239 90 VAL CA C 61.171 0.051 1
1019 239 90 VAL CB C 35.389 0.034 1
1020 239 90 VAL CG1 C 22.387 0.034 2
1021 239 90 VAL CG2 C 20.599 0.011 2
1022 239 90 VAL N N 119.601 0.020 1
1023 240 91 VAL H H 9.188 0.002 1
1024 240 91 VAL HA H 4.855 0.002 1
1025 240 91 VAL HB H 2.085 0.004 1
1026 240 91 VAL HG1 H 0.868 0.003 2
1027 240 91 VAL HG2 H 0.861 0.006 2
1028 240 91 VAL C C 175.477 0.000 1
1029 240 91 VAL CA C 61.261 0.036 1
1030 240 91 VAL CB C 33.233 0.058 1
1031 240 91 VAL CG1 C 22.097 0.000 2
1032 240 91 VAL CG2 C 20.554 0.000 2
1033 240 91 VAL N N 126.413 0.034 1
1034 241 92 ARG H H 9.429 0.003 1
1035 241 92 ARG HA H 5.355 0.002 1
1036 241 92 ARG HB2 H 1.975 0.003 2
1037 241 92 ARG HB3 H 1.830 0.001 2
1038 241 92 ARG HG2 H 1.671 0.009 2
1039 241 92 ARG HG3 H 1.574 0.000 2
1040 241 92 ARG HD2 H 2.999 0.012 1
1041 241 92 ARG HD3 H 2.999 0.012 1
1042 241 92 ARG C C 175.893 0.000 1
1043 241 92 ARG CA C 55.348 0.032 1
1044 241 92 ARG CB C 34.709 0.025 1
1045 241 92 ARG CG C 29.137 0.060 1
1046 241 92 ARG CD C 43.393 0.018 1
1047 241 92 ARG N N 124.884 0.025 1
1048 242 93 HIS H H 8.244 0.002 1
1049 242 93 HIS HA H 4.698 0.007 1
1050 242 93 HIS HB2 H 2.861 0.004 2
1051 242 93 HIS HB3 H 3.161 0.005 2
1052 242 93 HIS HD2 H 6.755 0.020 1
1053 242 93 HIS HE1 H 8.040 0.016 1
1054 242 93 HIS CA C 58.223 0.053 1
1055 242 93 HIS CB C 33.970 0.089 1
1056 242 93 HIS CD2 C 118.087 0.000 1
1057 242 93 HIS CE1 C 138.614 0.034 1
1058 242 93 HIS N N 121.596 0.096 1
1059 243 94 GLY H H 9.018 0.005 1
1060 243 94 GLY HA2 H 3.960 0.006 2
1061 243 94 GLY HA3 H 3.652 0.003 2
1062 243 94 GLY C C 174.654 0.000 1
1063 243 94 GLY CA C 47.348 0.090 1
1064 243 94 GLY N N 119.646 0.030 1
1065 244 95 ASP H H 8.852 0.001 1
1066 244 95 ASP HA H 4.636 0.001 1
1067 244 95 ASP HB2 H 2.694 0.000 2
1068 244 95 ASP HB3 H 2.751 0.003 2
1069 244 95 ASP C C 175.086 0.000 1
1070 244 95 ASP CA C 54.138 0.023 1
1071 244 95 ASP CB C 40.281 0.033 1
1072 244 95 ASP N N 126.537 0.084 1
1073 245 96 ASN H H 8.268 0.007 1
1074 245 96 ASN HA H 5.014 0.002 1
1075 245 96 ASN HB2 H 3.145 0.003 2
1076 245 96 ASN HB3 H 2.388 0.005 2
1077 245 96 ASN HD21 H 7.318 0.005 2
1078 245 96 ASN HD22 H 7.622 0.004 2
1079 245 96 ASN C C 174.557 0.000 1
1080 245 96 ASN CA C 53.189 0.021 1
1081 245 96 ASN CB C 41.954 0.034 1
1082 245 96 ASN N N 117.350 0.012 1
1083 245 96 ASN ND2 N 116.025 0.043 1
1084 246 97 VAL H H 8.699 0.002 1
1085 246 97 VAL HA H 5.338 0.004 1
1086 246 97 VAL HB H 1.945 0.002 1
1087 246 97 VAL HG1 H 0.914 0.001 2
1088 246 97 VAL HG2 H 0.911 0.003 2
1089 246 97 VAL C C 174.155 0.000 1
1090 246 97 VAL CA C 60.295 0.022 1
1091 246 97 VAL CB C 35.258 0.029 1
1092 246 97 VAL CG1 C 22.197 0.027 2
1093 246 97 VAL CG2 C 20.857 0.052 2
1094 246 97 VAL N N 121.022 0.029 1
1095 247 98 VAL H H 9.309 0.005 1
1096 247 98 VAL HA H 4.461 0.003 1
1097 247 98 VAL HB H 1.956 0.005 1
1098 247 98 VAL HG1 H 0.973 0.002 2
1099 247 98 VAL HG2 H 0.850 0.003 2
1100 247 98 VAL C C 174.153 0.000 1
1101 247 98 VAL CA C 61.138 0.029 1
1102 247 98 VAL CB C 35.453 0.066 1
1103 247 98 VAL CG1 C 21.035 0.047 2
1104 247 98 VAL CG2 C 20.897 0.007 2
1105 247 98 VAL N N 130.273 0.029 1
1106 248 99 GLY H H 9.040 0.002 1
1107 248 99 GLY HA2 H 1.934 0.004 2
1108 248 99 GLY HA3 H 4.525 0.003 2
1109 248 99 GLY C C 172.203 0.000 1
1110 248 99 GLY CA C 43.921 0.030 1
1111 248 99 GLY N N 115.143 0.019 1
1112 249 100 LEU H H 9.614 0.002 1
1113 249 100 LEU HA H 5.940 0.002 1
1114 249 100 LEU HB2 H 2.079 0.002 2
1115 249 100 LEU HB3 H 1.370 0.003 2
1116 249 100 LEU HG H 1.676 0.003 1
1117 249 100 LEU HD1 H 1.023 0.001 2
1118 249 100 LEU HD2 H 0.828 0.005 2
1119 249 100 LEU C C 175.093 0.000 1
1120 249 100 LEU CA C 53.405 0.026 1
1121 249 100 LEU CB C 46.170 0.034 1
1122 249 100 LEU CD1 C 25.144 0.018 2
1123 249 100 LEU CD2 C 26.235 0.025 2
1124 249 100 LEU N N 121.935 0.020 1
1125 250 101 ARG H H 9.253 0.002 1
1126 250 101 ARG HA H 4.567 0.002 1
1127 250 101 ARG HB2 H 0.585 0.006 2
1128 250 101 ARG HB3 H 1.065 0.005 2
1129 250 101 ARG HG2 H 0.605 0.006 2
1130 250 101 ARG HG3 H 0.750 0.004 2
1131 250 101 ARG HD2 H 1.688 0.002 2
1132 250 101 ARG HD3 H 2.731 0.002 2
1133 250 101 ARG HE H 6.367 0.001 1
1134 250 101 ARG C C 173.578 0.000 1
1135 250 101 ARG CA C 53.975 0.025 1
1136 250 101 ARG CB C 35.185 0.038 1
1137 250 101 ARG CG C 25.445 0.030 1
1138 250 101 ARG CD C 43.975 0.045 1
1139 250 101 ARG CZ C 159.242 0.000 1
1140 250 101 ARG N N 122.035 0.018 1
1141 250 101 ARG NE N 82.240 0.013 1
1142 251 102 ARG H H 7.610 0.002 1
1143 251 102 ARG HA H 3.341 0.003 1
1144 251 102 ARG HB2 H 1.440 0.006 2
1145 251 102 ARG HB3 H 1.685 0.002 2
1146 251 102 ARG HG2 H 0.786 0.003 2
1147 251 102 ARG HG3 H 1.142 0.004 2
1148 251 102 ARG HD2 H 2.936 0.009 2
1149 251 102 ARG HD3 H 2.875 0.006 2
1150 251 102 ARG HE H 7.764 0.001 1
1151 251 102 ARG C C 175.935 0.000 1
1152 251 102 ARG CA C 54.847 0.043 1
1153 251 102 ARG CB C 30.648 0.065 1
1154 251 102 ARG CG C 28.987 0.048 1
1155 251 102 ARG CD C 43.480 0.044 1
1156 251 102 ARG CZ C 159.090 0.000 1
1157 251 102 ARG N N 127.215 0.033 1
1158 251 102 ARG NE N 87.121 0.011 1
1159 252 103 ASN H H 8.412 0.003 1
1160 252 103 ASN HA H 4.346 0.002 1
1161 252 103 ASN HB2 H 2.526 0.003 2
1162 252 103 ASN HB3 H 2.432 0.004 2
1163 252 103 ASN HD21 H 7.476 0.005 2
1164 252 103 ASN HD22 H 6.924 0.004 2
1165 252 103 ASN C C 175.816 0.000 1
1166 252 103 ASN CA C 54.534 0.027 1
1167 252 103 ASN CB C 38.115 0.050 1
1168 252 103 ASN CG C 175.154 0.011 1
1169 252 103 ASN N N 128.475 0.023 1
1170 252 103 ASN ND2 N 114.812 0.031 1
1171 253 104 LYS H H 8.277 0.002 1
1172 253 104 LYS HA H 4.195 0.003 1
1173 253 104 LYS HB2 H 1.701 0.004 2
1174 253 104 LYS HB3 H 1.668 0.002 2
1175 253 104 LYS HG2 H 1.342 0.002 2
1176 253 104 LYS HG3 H 1.344 0.003 2
1177 253 104 LYS HD2 H 1.591 0.004 1
1178 253 104 LYS HD3 H 1.591 0.004 1
1179 253 104 LYS HE2 H 2.885 0.001 2
1180 253 104 LYS HE3 H 2.919 0.005 2
1181 253 104 LYS C C 175.879 0.000 1
1182 253 104 LYS CA C 56.499 0.027 1
1183 253 104 LYS CB C 33.390 0.026 1
1184 253 104 LYS CG C 24.689 0.032 1
1185 253 104 LYS CD C 29.250 0.043 1
1186 253 104 LYS CE C 42.175 0.030 1
1187 253 104 LYS N N 122.549 0.014 1
1188 254 105 GLN H H 8.396 0.007 1
1189 254 105 GLN HA H 4.319 0.002 1
1190 254 105 GLN HB2 H 2.103 0.004 2
1191 254 105 GLN HB3 H 1.984 0.005 2
1192 254 105 GLN HG2 H 2.401 0.002 1
1193 254 105 GLN HG3 H 2.401 0.002 1
1194 254 105 GLN C C 175.160 0.000 1
1195 254 105 GLN CA C 56.318 0.026 1
1196 254 105 GLN CB C 29.654 0.044 1
1197 254 105 GLN CG C 34.086 0.068 1
1198 254 105 GLN N N 123.791 0.191 1
1199 255 106 LYS H H 8.023 0.001 1
1200 255 106 LYS CA C 57.983 0.000 1
1201 255 106 LYS N N 128.254 0.013 1
stop_
save_