data_18372
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
SOLUTION NMR STRUCTURE OF DE NOVO DESIGNED PROTEIN, P-LOOP NTPASE FOLD, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR137
;
_BMRB_accession_number 18372
_BMRB_flat_file_name bmr18372.str
_Entry_type original
_Submission_date 2012-03-30
_Accession_date 2012-03-30
_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 Liu Gaohua . .
2 Koga Nobuyasu . .
3 Koga Rie . .
4 Xiao Rong . .
5 Lee Hsiau-Wei . .
6 Janjua Haleema . .
7 Kohan Eitan . .
8 Acton Thomas B. .
9 Everett John K. .
10 Baker David . .
11 Montelione Gaetano T. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
residual_dipolar_couplings 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 867
"13C chemical shifts" 612
"15N chemical shifts" 141
"residual dipolar couplings" 100
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2012-05-01 original author .
stop_
save_
#############################
# Citation for this entry #
#############################
save_citations
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'SOLUTION NMR STRUCTURE OF DE NOVO DESIGNED PROTEIN, P-LOOP NTPASE FOLD, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR137'
_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 Liu Gaohua . .
2 Koga Nobuyasu . .
3 Koga Rie . .
4 Xiao Rong . .
5 Lee Hsiau-Wei . .
6 Janjua Haleema . .
7 Kohan Eitan . .
8 Acton Thomas B. .
9 Everett John K. .
10 Baker David . .
11 Montelione Gaetano T. .
stop_
_Journal_abbreviation 'To be published'
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_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 OR137
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
OR137 $OR137
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_OR137
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common OR137
_Molecular_mass 16047.533
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 134
_Mol_residue_sequence
;
MKELILINTNNDELIKKIKK
EVENQGYQVRDVNDSDELKK
EMKKLAEEKNFEKILIISND
KQLLKEMLELISKLGYKVFL
LLQDQDENELEEFKRKIESQ
GYEVRKVTDDEEALKIVREF
MQKAGSLEHHHHHH
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 LYS 3 GLU 4 LEU 5 ILE
6 LEU 7 ILE 8 ASN 9 THR 10 ASN
11 ASN 12 ASP 13 GLU 14 LEU 15 ILE
16 LYS 17 LYS 18 ILE 19 LYS 20 LYS
21 GLU 22 VAL 23 GLU 24 ASN 25 GLN
26 GLY 27 TYR 28 GLN 29 VAL 30 ARG
31 ASP 32 VAL 33 ASN 34 ASP 35 SER
36 ASP 37 GLU 38 LEU 39 LYS 40 LYS
41 GLU 42 MET 43 LYS 44 LYS 45 LEU
46 ALA 47 GLU 48 GLU 49 LYS 50 ASN
51 PHE 52 GLU 53 LYS 54 ILE 55 LEU
56 ILE 57 ILE 58 SER 59 ASN 60 ASP
61 LYS 62 GLN 63 LEU 64 LEU 65 LYS
66 GLU 67 MET 68 LEU 69 GLU 70 LEU
71 ILE 72 SER 73 LYS 74 LEU 75 GLY
76 TYR 77 LYS 78 VAL 79 PHE 80 LEU
81 LEU 82 LEU 83 GLN 84 ASP 85 GLN
86 ASP 87 GLU 88 ASN 89 GLU 90 LEU
91 GLU 92 GLU 93 PHE 94 LYS 95 ARG
96 LYS 97 ILE 98 GLU 99 SER 100 GLN
101 GLY 102 TYR 103 GLU 104 VAL 105 ARG
106 LYS 107 VAL 108 THR 109 ASP 110 ASP
111 GLU 112 GLU 113 ALA 114 LEU 115 LYS
116 ILE 117 VAL 118 ARG 119 GLU 120 PHE
121 MET 122 GLN 123 LYS 124 ALA 125 GLY
126 SER 127 LEU 128 GLU 129 HIS 130 HIS
131 HIS 132 HIS 133 HIS 134 HIS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2012-05-27
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
BMRB 17613 OR36 100.00 134 99.25 99.25 6.71e-85
BMRB 18337 OR136 96.27 134 97.67 97.67 7.71e-77
PDB 2LCI "Solution Nmr Structure Of De Novo Designed Protein, P-Loop Ntpase Fold, Northeast Structural Genomics Consortium Target Or36 (C" 100.00 134 99.25 99.25 6.71e-85
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$OR137 . . . . "" ""
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$OR137 'recombinant technology' . Escherichia coli BL21(DE3)pMgK pET29b+
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_NC
_Saveframe_category sample
_Sample_type solution
_Details '1.19418 mM OR137.001, 90% H2O/10% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$OR137 1.19418 mM '[U-100% 13C; U-100% 15N]'
NaCl 100 mM 'natural abundance'
DTT 5 mM 'natural abundance'
NaN3 0.02 % 'natural abundance'
'Tris-HCl pH 7.5' 10 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
save_sample_NC5
_Saveframe_category sample
_Sample_type solution
_Details '1.19418 mM OR137.006, 90% H2O/10% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$OR137 1.19418 mM '[U-5% 13C; U-100% 15N]'
NaCl 100 mM .
DTT 5 mM .
NaN3 0.02 % .
'Tris-HCl pH 7.5' 10 mM .
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
save_sample_NC5_RDC
_Saveframe_category sample
_Sample_type solution
_Details '1.19418 mM OR137.008, 90% H2O/10% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$OR137 1.19418 mM '[U-5% 13C; U-100% 15N]'
NaCl 100 mM 'natural abundance'
DTT 5 mM 'natural abundance'
NaN3 0.02 % 'natural abundance'
'Tris-HCl pH 7.5' 10 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CNS
_Saveframe_category software
_Name CNS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
'refinemen,structure solution,geometry optimization'
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 3.0
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'refinement,geometry optimization,structure solution'
stop_
_Details .
save_
save_AutoStructure
_Saveframe_category software
_Name AutoStructure
_Version 2.1
loop_
_Vendor
_Address
_Electronic_address
'Huang, Tejero, Powers and Montelione' . .
stop_
loop_
_Task
'data analysis,refinement'
stop_
_Details .
save_
save_AutoAssign
_Saveframe_category software
_Name AutoAssign
_Version 2.1
loop_
_Vendor
_Address
_Electronic_address
'Zimmerman, Moseley, Kulikowski and Montelione' . .
stop_
loop_
_Task
'data analysis,chemical shift assignment'
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_XEASY
_Saveframe_category software
_Name XEASY
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bartels et al.' . .
stop_
loop_
_Task
'data analysis,peak picking,chemical shift assignment'
stop_
_Details .
save_
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_VNMRJ
_Saveframe_category software
_Name VNMRJ
_Version .
loop_
_Vendor
_Address
_Electronic_address
Varian . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_TALOS+
_Saveframe_category software
_Name TALOS+
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Shen, Cornilescu, Delaglio and Bax' . .
stop_
loop_
_Task
'geometry optimization'
stop_
_Details .
save_
save_PALES
_Saveframe_category software
_Name PALES
_Version .
loop_
_Vendor
_Address
_Electronic_address
'PALES (Zweckstetter, Bax)' . .
stop_
loop_
_Task
'geometry optimization'
stop_
_Details .
save_
save_REDCAT
_Saveframe_category software
_Name REDCAT
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Valafar, Prestegard' . .
stop_
loop_
_Task
'geometry optimization'
stop_
_Details .
save_
save_PSVS
_Saveframe_category software
_Name PSVS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bhattacharya, Montelione' . .
stop_
loop_
_Task
'structure validation'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 800
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 600
_Details .
save_
save_spectrometer_3
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 600
_Details 'for RDC measurement'
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_NC
save_
save_2D_1H-13C_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_NC
save_
save_3D_HNCO_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_NC
save_
save_3D_CBCA(CO)NH_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_NC
save_
save_3D_HNCACB_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_NC
save_
save_3D_1H-13C_arom_NOESY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C arom NOESY'
_Sample_label $sample_NC
save_
save_3D_simutaneous_13C-aromatic,13C-aliphatic,15N_edited_1H-1H_NOESY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY'
_Sample_label $sample_NC
save_
save_2D_1H-13C_HSQC_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_NC5
save_
save_2D_1H-15N_HSQC_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_NC5_RDC
save_
save_3D_HCCH-TOCSY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_NC
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.5 . pH
pressure 1 . atm
temperature 298 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details
;
lacs offset:
CA/CB: 0.09ppm
HA: -0.08 ppm
C: 0.29ppm
;
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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
DSS N 15 'methyl protons' ppm 0.00 na 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
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D CBCA(CO)NH'
'3D HNCACB'
'3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY'
stop_
loop_
_Sample_label
$sample_NC
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name OR137
_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 1 1 MET HA H 3.934 0.020 1
2 1 1 MET HB2 H 2.078 0.020 1
3 1 1 MET HB3 H 2.077 0.020 1
4 1 1 MET HG2 H 2.561 0.020 2
5 1 1 MET HG3 H 2.644 0.020 2
6 1 1 MET HE H 2.113 0.020 1
7 1 1 MET CA C 55.379 0.400 1
8 1 1 MET CB C 34.051 0.400 1
9 1 1 MET CG C 31.339 0.400 1
10 1 1 MET CE C 16.870 0.400 1
11 2 2 LYS HA H 4.348 0.020 1
12 2 2 LYS HB2 H 1.296 0.020 2
13 2 2 LYS HB3 H 1.108 0.020 2
14 2 2 LYS HG2 H 1.070 0.020 1
15 2 2 LYS HG3 H 1.069 0.020 1
16 2 2 LYS HD2 H 1.324 0.020 2
17 2 2 LYS HD3 H 1.165 0.020 2
18 2 2 LYS HE2 H 2.713 0.020 2
19 2 2 LYS HE3 H 2.743 0.020 2
20 2 2 LYS C C 174.853 0.400 1
21 2 2 LYS CA C 56.261 0.400 1
22 2 2 LYS CB C 33.601 0.400 1
23 2 2 LYS CG C 25.517 0.400 1
24 2 2 LYS CD C 29.149 0.400 1
25 2 2 LYS CE C 42.259 0.400 1
26 3 3 GLU H H 8.402 0.020 1
27 3 3 GLU HA H 5.315 0.020 1
28 3 3 GLU HB2 H 2.027 0.020 2
29 3 3 GLU HB3 H 2.175 0.020 2
30 3 3 GLU HG2 H 2.291 0.020 1
31 3 3 GLU C C 174.527 0.400 1
32 3 3 GLU CA C 55.404 0.400 1
33 3 3 GLU CB C 33.042 0.400 1
34 3 3 GLU CG C 36.558 0.400 1
35 3 3 GLU N N 121.478 0.400 1
36 4 4 LEU H H 8.884 0.020 1
37 4 4 LEU HA H 5.387 0.020 1
38 4 4 LEU HB2 H 1.514 0.020 1
39 4 4 LEU HB3 H 1.514 0.020 1
40 4 4 LEU HG H 1.557 0.020 1
41 4 4 LEU HD1 H 0.632 0.020 2
42 4 4 LEU HD2 H 0.635 0.020 2
43 4 4 LEU C C 174.609 0.400 1
44 4 4 LEU CA C 54.502 0.400 1
45 4 4 LEU CB C 45.903 0.400 1
46 4 4 LEU CG C 27.717 0.400 1
47 4 4 LEU CD1 C 26.126 0.400 1
48 4 4 LEU CD2 C 26.533 0.400 1
49 4 4 LEU N N 122.723 0.400 1
50 5 5 ILE H H 8.135 0.020 1
51 5 5 ILE HA H 4.770 0.020 1
52 5 5 ILE HB H 1.020 0.020 1
53 5 5 ILE HG12 H 1.212 0.020 2
54 5 5 ILE HG13 H 0.495 0.020 2
55 5 5 ILE HG2 H 0.615 0.020 1
56 5 5 ILE HD1 H 0.429 0.020 1
57 5 5 ILE C C 172.515 0.400 1
58 5 5 ILE CA C 59.343 0.400 1
59 5 5 ILE CB C 39.835 0.400 1
60 5 5 ILE CG1 C 27.314 0.400 1
61 5 5 ILE CG2 C 16.969 0.400 1
62 5 5 ILE CD1 C 14.116 0.400 1
63 5 5 ILE N N 121.507 0.400 1
64 6 6 LEU H H 8.752 0.020 1
65 6 6 LEU HA H 5.229 0.020 1
66 6 6 LEU HB2 H 1.400 0.020 2
67 6 6 LEU HB3 H 1.295 0.020 2
68 6 6 LEU HG H 1.433 0.020 1
69 6 6 LEU HD1 H 0.682 0.020 2
70 6 6 LEU HD2 H 0.668 0.020 2
71 6 6 LEU C C 174.514 0.400 1
72 6 6 LEU CA C 52.728 0.400 1
73 6 6 LEU CB C 44.583 0.400 1
74 6 6 LEU CG C 28.081 0.400 1
75 6 6 LEU CD1 C 25.347 0.400 1
76 6 6 LEU CD2 C 25.116 0.400 1
77 6 6 LEU N N 129.097 0.400 1
78 7 7 ILE H H 9.037 0.020 1
79 7 7 ILE HA H 5.049 0.020 1
80 7 7 ILE HB H 1.788 0.020 1
81 7 7 ILE HG12 H 1.483 0.020 2
82 7 7 ILE HG13 H 0.994 0.020 2
83 7 7 ILE HG2 H 0.687 0.020 1
84 7 7 ILE HD1 H 0.708 0.020 1
85 7 7 ILE C C 173.857 0.400 1
86 7 7 ILE CA C 59.070 0.400 1
87 7 7 ILE CB C 40.216 0.400 1
88 7 7 ILE CG1 C 27.636 0.400 1
89 7 7 ILE CG2 C 16.316 0.400 1
90 7 7 ILE CD1 C 14.512 0.400 1
91 7 7 ILE N N 122.130 0.400 1
92 8 8 ASN H H 8.682 0.020 1
93 8 8 ASN HA H 5.813 0.020 1
94 8 8 ASN HB2 H 2.809 0.020 2
95 8 8 ASN HB3 H 2.310 0.020 2
96 8 8 ASN HD21 H 7.288 0.020 2
97 8 8 ASN HD22 H 6.320 0.020 2
98 8 8 ASN C C 172.287 0.400 1
99 8 8 ASN CA C 51.364 0.400 1
100 8 8 ASN CB C 42.781 0.400 1
101 8 8 ASN N N 125.302 0.400 1
102 8 8 ASN ND2 N 107.275 0.400 1
103 9 9 THR H H 7.949 0.020 1
104 9 9 THR HA H 4.775 0.020 1
105 9 9 THR HB H 4.310 0.020 1
106 9 9 THR HG1 H 6.143 0.020 1
107 9 9 THR HG2 H 0.871 0.020 1
108 9 9 THR C C 170.165 0.400 1
109 9 9 THR CA C 60.318 0.400 1
110 9 9 THR CB C 68.116 0.400 1
111 9 9 THR CG2 C 19.209 0.400 1
112 9 9 THR N N 118.742 0.400 1
113 10 10 ASN H H 8.442 0.020 1
114 10 10 ASN HA H 4.990 0.020 1
115 10 10 ASN HB2 H 2.927 0.020 2
116 10 10 ASN HB3 H 2.830 0.020 2
117 10 10 ASN HD21 H 7.616 0.020 2
118 10 10 ASN HD22 H 6.910 0.020 2
119 10 10 ASN C C 174.770 0.400 1
120 10 10 ASN CA C 51.767 0.400 1
121 10 10 ASN CB C 39.118 0.400 1
122 10 10 ASN N N 123.206 0.400 1
123 10 10 ASN ND2 N 111.262 0.400 1
124 11 11 ASN H H 8.418 0.020 1
125 11 11 ASN HA H 4.687 0.020 1
126 11 11 ASN HB2 H 3.032 0.020 2
127 11 11 ASN HB3 H 2.754 0.020 2
128 11 11 ASN HD21 H 7.356 0.020 1
129 11 11 ASN HD22 H 7.355 0.020 1
130 11 11 ASN C C 174.299 0.400 1
131 11 11 ASN CA C 52.465 0.400 1
132 11 11 ASN CB C 38.316 0.400 1
133 11 11 ASN N N 120.941 0.400 1
134 11 11 ASN ND2 N 114.074 0.400 1
135 12 12 ASP H H 8.609 0.020 1
136 12 12 ASP HA H 4.274 0.020 1
137 12 12 ASP HB2 H 2.627 0.020 2
138 12 12 ASP HB3 H 2.661 0.020 2
139 12 12 ASP C C 178.071 0.400 1
140 12 12 ASP CA C 57.788 0.400 1
141 12 12 ASP CB C 41.284 0.400 1
142 12 12 ASP N N 126.491 0.400 1
143 13 13 GLU H H 8.236 0.020 1
144 13 13 GLU HA H 4.018 0.020 1
145 13 13 GLU HB2 H 2.064 0.020 2
146 13 13 GLU HB3 H 2.160 0.020 2
147 13 13 GLU HG2 H 2.354 0.020 2
148 13 13 GLU HG3 H 2.310 0.020 2
149 13 13 GLU C C 178.877 0.400 1
150 13 13 GLU CA C 59.105 0.400 1
151 13 13 GLU CB C 28.675 0.400 1
152 13 13 GLU CG C 36.010 0.400 1
153 13 13 GLU N N 119.185 0.400 1
154 14 14 LEU H H 7.582 0.020 1
155 14 14 LEU HA H 3.999 0.020 1
156 14 14 LEU HB2 H 1.851 0.020 2
157 14 14 LEU HB3 H 1.524 0.020 2
158 14 14 LEU HG H 1.378 0.020 1
159 14 14 LEU HD1 H 0.879 0.020 2
160 14 14 LEU HD2 H 0.763 0.020 2
161 14 14 LEU C C 178.289 0.400 1
162 14 14 LEU CA C 57.506 0.400 1
163 14 14 LEU CB C 39.974 0.400 1
164 14 14 LEU CG C 27.050 0.400 1
165 14 14 LEU CD1 C 22.382 0.400 1
166 14 14 LEU CD2 C 24.529 0.400 1
167 14 14 LEU N N 121.672 0.400 1
168 15 15 ILE H H 8.148 0.020 1
169 15 15 ILE HA H 3.238 0.020 1
170 15 15 ILE HB H 1.922 0.020 1
171 15 15 ILE HG12 H 1.726 0.020 2
172 15 15 ILE HG13 H 0.660 0.020 2
173 15 15 ILE HG2 H 0.847 0.020 1
174 15 15 ILE HD1 H 0.783 0.020 1
175 15 15 ILE C C 177.321 0.400 1
176 15 15 ILE CA C 66.626 0.400 1
177 15 15 ILE CB C 37.479 0.400 1
178 15 15 ILE CG1 C 30.331 0.400 1
179 15 15 ILE CG2 C 16.918 0.400 1
180 15 15 ILE CD1 C 13.066 0.400 1
181 15 15 ILE N N 119.581 0.400 1
182 16 16 LYS H H 7.692 0.020 1
183 16 16 LYS HA H 3.846 0.020 1
184 16 16 LYS HB2 H 1.904 0.020 1
185 16 16 LYS HB3 H 1.903 0.020 1
186 16 16 LYS HG2 H 1.627 0.020 2
187 16 16 LYS HG3 H 1.396 0.020 2
188 16 16 LYS HD2 H 1.686 0.020 1
189 16 16 LYS HD3 H 1.686 0.020 1
190 16 16 LYS HE2 H 2.910 0.020 1
191 16 16 LYS HE3 H 2.910 0.020 1
192 16 16 LYS C C 179.605 0.400 1
193 16 16 LYS CA C 60.231 0.400 1
194 16 16 LYS CB C 32.090 0.400 1
195 16 16 LYS CG C 25.600 0.400 1
196 16 16 LYS CD C 29.236 0.400 1
197 16 16 LYS CE C 41.780 0.400 1
198 16 16 LYS N N 117.825 0.400 1
199 17 17 LYS H H 7.716 0.020 1
200 17 17 LYS HA H 3.997 0.020 1
201 17 17 LYS HB2 H 1.993 0.020 2
202 17 17 LYS HB3 H 1.922 0.020 2
203 17 17 LYS HG2 H 1.775 0.020 2
204 17 17 LYS HG3 H 1.439 0.020 2
205 17 17 LYS HD2 H 1.696 0.020 2
206 17 17 LYS HD3 H 1.525 0.020 2
207 17 17 LYS HE2 H 2.823 0.020 2
208 17 17 LYS HE3 H 2.886 0.020 2
209 17 17 LYS C C 179.452 0.400 1
210 17 17 LYS CA C 59.995 0.400 1
211 17 17 LYS CB C 33.276 0.400 1
212 17 17 LYS CG C 26.009 0.400 1
213 17 17 LYS CD C 29.995 0.400 1
214 17 17 LYS CE C 42.070 0.400 1
215 17 17 LYS N N 119.290 0.400 1
216 18 18 ILE H H 8.806 0.020 1
217 18 18 ILE HA H 3.373 0.020 1
218 18 18 ILE HB H 1.862 0.020 1
219 18 18 ILE HG12 H 1.813 0.020 2
220 18 18 ILE HG13 H 0.715 0.020 2
221 18 18 ILE HG2 H 0.716 0.020 1
222 18 18 ILE HD1 H 0.627 0.020 1
223 18 18 ILE C C 176.997 0.400 1
224 18 18 ILE CA C 65.690 0.400 1
225 18 18 ILE CB C 37.686 0.400 1
226 18 18 ILE CG1 C 29.494 0.400 1
227 18 18 ILE CG2 C 17.565 0.400 1
228 18 18 ILE CD1 C 13.493 0.400 1
229 18 18 ILE N N 120.884 0.400 1
230 19 19 LYS H H 8.571 0.020 1
231 19 19 LYS HA H 3.712 0.020 1
232 19 19 LYS HB2 H 1.804 0.020 2
233 19 19 LYS HB3 H 1.861 0.020 2
234 19 19 LYS HG2 H 1.125 0.020 2
235 19 19 LYS HG3 H 1.610 0.020 2
236 19 19 LYS HD2 H 1.594 0.020 1
237 19 19 LYS HD3 H 1.594 0.020 1
238 19 19 LYS HE2 H 2.674 0.020 2
239 19 19 LYS HE3 H 2.741 0.020 2
240 19 19 LYS C C 177.980 0.400 1
241 19 19 LYS CA C 61.185 0.400 1
242 19 19 LYS CB C 32.208 0.400 1
243 19 19 LYS CG C 27.370 0.400 1
244 19 19 LYS CD C 29.871 0.400 1
245 19 19 LYS CE C 41.695 0.400 1
246 19 19 LYS N N 118.063 0.400 1
247 20 20 LYS H H 7.519 0.020 1
248 20 20 LYS HA H 4.094 0.020 1
249 20 20 LYS HB2 H 1.890 0.020 1
250 20 20 LYS HB3 H 1.890 0.020 1
251 20 20 LYS HG2 H 1.506 0.020 2
252 20 20 LYS HG3 H 1.466 0.020 2
253 20 20 LYS HD2 H 1.699 0.020 1
254 20 20 LYS HD3 H 1.699 0.020 1
255 20 20 LYS HE2 H 2.964 0.020 1
256 20 20 LYS HE3 H 2.964 0.020 1
257 20 20 LYS C C 178.234 0.400 1
258 20 20 LYS CA C 58.641 0.400 1
259 20 20 LYS CB C 31.966 0.400 1
260 20 20 LYS CG C 24.444 0.400 1
261 20 20 LYS CD C 28.780 0.400 1
262 20 20 LYS CE C 41.780 0.400 1
263 20 20 LYS N N 117.095 0.400 1
264 21 21 GLU H H 7.732 0.020 1
265 21 21 GLU HA H 4.008 0.020 1
266 21 21 GLU HB2 H 2.132 0.020 2
267 21 21 GLU HB3 H 1.993 0.020 2
268 21 21 GLU HG2 H 2.142 0.020 2
269 21 21 GLU HG3 H 2.145 0.020 2
270 21 21 GLU C C 178.957 0.400 1
271 21 21 GLU CA C 59.122 0.400 1
272 21 21 GLU CB C 29.332 0.400 1
273 21 21 GLU CG C 35.314 0.400 1
274 21 21 GLU N N 118.788 0.400 1
275 22 22 VAL H H 8.277 0.020 1
276 22 22 VAL HA H 3.927 0.020 1
277 22 22 VAL HB H 2.051 0.020 1
278 22 22 VAL HG1 H 0.756 0.020 2
279 22 22 VAL HG2 H 0.906 0.020 2
280 22 22 VAL C C 178.916 0.400 1
281 22 22 VAL CA C 64.234 0.400 1
282 22 22 VAL CB C 31.059 0.400 1
283 22 22 VAL CG1 C 21.260 0.400 1
284 22 22 VAL CG2 C 21.231 0.400 1
285 22 22 VAL N N 112.917 0.400 1
286 23 23 GLU H H 8.279 0.020 1
287 23 23 GLU HA H 4.411 0.020 1
288 23 23 GLU HB2 H 2.216 0.020 2
289 23 23 GLU HB3 H 2.071 0.020 2
290 23 23 GLU HG2 H 2.370 0.020 2
291 23 23 GLU HG3 H 2.538 0.020 2
292 23 23 GLU C C 180.342 0.400 1
293 23 23 GLU CA C 59.393 0.400 1
294 23 23 GLU CB C 29.124 0.400 1
295 23 23 GLU CG C 36.995 0.400 1
296 23 23 GLU N N 122.994 0.400 1
297 24 24 ASN H H 8.062 0.020 1
298 24 24 ASN HA H 4.633 0.020 1
299 24 24 ASN HB2 H 2.918 0.020 2
300 24 24 ASN HB3 H 3.009 0.020 2
301 24 24 ASN HD21 H 7.671 0.020 2
302 24 24 ASN HD22 H 6.894 0.020 2
303 24 24 ASN C C 176.177 0.400 1
304 24 24 ASN CA C 55.000 0.400 1
305 24 24 ASN CB C 38.286 0.400 1
306 24 24 ASN N N 117.736 0.400 1
307 24 24 ASN ND2 N 112.294 0.400 1
308 25 25 GLN H H 7.544 0.020 1
309 25 25 GLN HA H 4.540 0.020 1
310 25 25 GLN HB2 H 2.095 0.020 2
311 25 25 GLN HB3 H 2.679 0.020 2
312 25 25 GLN HG2 H 2.472 0.020 2
313 25 25 GLN HG3 H 2.533 0.020 2
314 25 25 GLN HE21 H 7.666 0.020 2
315 25 25 GLN HE22 H 6.816 0.020 2
316 25 25 GLN C C 175.695 0.400 1
317 25 25 GLN CA C 55.084 0.400 1
318 25 25 GLN CB C 29.312 0.400 1
319 25 25 GLN CG C 33.393 0.400 1
320 25 25 GLN N N 115.626 0.400 1
321 25 25 GLN NE2 N 112.267 0.400 1
322 26 26 GLY H H 7.904 0.020 1
323 26 26 GLY HA2 H 3.794 0.020 2
324 26 26 GLY HA3 H 4.096 0.020 2
325 26 26 GLY C C 174.355 0.400 1
326 26 26 GLY CA C 45.648 0.400 1
327 26 26 GLY N N 105.950 0.400 1
328 27 27 TYR H H 7.653 0.020 1
329 27 27 TYR HA H 4.636 0.020 1
330 27 27 TYR HB2 H 2.687 0.020 1
331 27 27 TYR HB3 H 2.687 0.020 1
332 27 27 TYR HD1 H 6.961 0.020 1
333 27 27 TYR HD2 H 6.961 0.020 1
334 27 27 TYR HE1 H 6.801 0.020 1
335 27 27 TYR HE2 H 6.801 0.020 1
336 27 27 TYR C C 175.068 0.400 1
337 27 27 TYR CA C 57.588 0.400 1
338 27 27 TYR CB C 39.980 0.400 1
339 27 27 TYR CD1 C 132.870 0.400 1
340 27 27 TYR CD2 C 132.917 0.400 1
341 27 27 TYR CE1 C 118.407 0.400 1
342 27 27 TYR CE2 C 118.541 0.400 1
343 27 27 TYR N N 119.109 0.400 1
344 28 28 GLN H H 8.353 0.020 1
345 28 28 GLN HA H 4.598 0.020 1
346 28 28 GLN HB2 H 2.025 0.020 2
347 28 28 GLN HB3 H 1.871 0.020 2
348 28 28 GLN HG2 H 2.276 0.020 1
349 28 28 GLN HG3 H 2.276 0.020 1
350 28 28 GLN HE21 H 7.551 0.020 2
351 28 28 GLN HE22 H 6.919 0.020 2
352 28 28 GLN C C 174.636 0.400 1
353 28 28 GLN CA C 54.715 0.400 1
354 28 28 GLN CB C 31.260 0.400 1
355 28 28 GLN CG C 33.786 0.400 1
356 28 28 GLN N N 118.732 0.400 1
357 28 28 GLN NE2 N 113.191 0.400 1
358 29 29 VAL H H 8.761 0.020 1
359 29 29 VAL HA H 4.795 0.020 1
360 29 29 VAL HB H 1.940 0.020 1
361 29 29 VAL HG1 H 0.795 0.020 2
362 29 29 VAL HG2 H 0.879 0.020 2
363 29 29 VAL C C 175.374 0.400 1
364 29 29 VAL CA C 61.116 0.400 1
365 29 29 VAL CB C 32.562 0.400 1
366 29 29 VAL CG1 C 21.605 0.400 1
367 29 29 VAL CG2 C 22.555 0.400 1
368 29 29 VAL N N 122.762 0.400 1
369 30 30 ARG H H 8.890 0.020 1
370 30 30 ARG HA H 4.690 0.020 1
371 30 30 ARG HB2 H 1.598 0.020 1
372 30 30 ARG HB3 H 1.597 0.020 1
373 30 30 ARG HG2 H 1.519 0.020 1
374 30 30 ARG HG3 H 1.520 0.020 1
375 30 30 ARG HD2 H 3.294 0.020 2
376 30 30 ARG HD3 H 2.933 0.020 2
377 30 30 ARG C C 173.534 0.400 1
378 30 30 ARG CA C 53.698 0.400 1
379 30 30 ARG CB C 31.171 0.400 1
380 30 30 ARG CG C 26.702 0.400 1
381 30 30 ARG CD C 42.856 0.400 1
382 30 30 ARG N N 127.398 0.400 1
383 31 31 ASP H H 8.389 0.020 1
384 31 31 ASP HA H 5.142 0.020 1
385 31 31 ASP HB2 H 2.453 0.020 1
386 31 31 ASP HB3 H 2.453 0.020 1
387 31 31 ASP C C 175.561 0.400 1
388 31 31 ASP CA C 53.664 0.400 1
389 31 31 ASP CB C 42.469 0.400 1
390 31 31 ASP N N 123.263 0.400 1
391 32 32 VAL H H 8.401 0.020 1
392 32 32 VAL HA H 4.241 0.020 1
393 32 32 VAL HB H 1.748 0.020 1
394 32 32 VAL HG1 H 0.874 0.020 2
395 32 32 VAL HG2 H 0.736 0.020 2
396 32 32 VAL C C 173.909 0.400 1
397 32 32 VAL CA C 61.670 0.400 1
398 32 32 VAL CB C 33.735 0.400 1
399 32 32 VAL CG1 C 21.735 0.400 1
400 32 32 VAL CG2 C 21.349 0.400 1
401 32 32 VAL N N 120.714 0.400 1
402 33 33 ASN H H 9.658 0.020 1
403 33 33 ASN HA H 4.968 0.020 1
404 33 33 ASN HB2 H 2.917 0.020 2
405 33 33 ASN HB3 H 2.700 0.020 2
406 33 33 ASN HD21 H 7.938 0.020 2
407 33 33 ASN HD22 H 6.977 0.020 2
408 33 33 ASN C C 174.315 0.400 1
409 33 33 ASN CA C 53.099 0.400 1
410 33 33 ASN CB C 40.683 0.400 1
411 33 33 ASN N N 122.810 0.400 1
412 33 33 ASN ND2 N 114.469 0.400 1
413 34 34 ASP H H 7.648 0.020 1
414 34 34 ASP HA H 4.684 0.020 1
415 34 34 ASP HB2 H 2.890 0.020 2
416 34 34 ASP HB3 H 3.096 0.020 2
417 34 34 ASP C C 175.709 0.400 1
418 34 34 ASP CA C 53.629 0.400 1
419 34 34 ASP CB C 42.470 0.400 1
420 34 34 ASP N N 115.181 0.400 1
421 35 35 SER H H 8.842 0.020 1
422 35 35 SER HA H 4.054 0.020 1
423 35 35 SER HB2 H 3.908 0.020 2
424 35 35 SER HB3 H 3.956 0.020 2
425 35 35 SER C C 175.966 0.400 1
426 35 35 SER CA C 61.817 0.400 1
427 35 35 SER CB C 63.056 0.400 1
428 35 35 SER N N 113.994 0.400 1
429 36 36 ASP H H 8.381 0.020 1
430 36 36 ASP HA H 4.542 0.020 1
431 36 36 ASP HB2 H 2.856 0.020 2
432 36 36 ASP HB3 H 2.662 0.020 2
433 36 36 ASP C C 179.162 0.400 1
434 36 36 ASP CA C 57.855 0.400 1
435 36 36 ASP CB C 40.472 0.400 1
436 36 36 ASP N N 124.962 0.400 1
437 37 37 GLU H H 9.020 0.020 1
438 37 37 GLU HA H 4.070 0.020 1
439 37 37 GLU HB2 H 2.304 0.020 2
440 37 37 GLU HB3 H 2.155 0.020 2
441 37 37 GLU HG2 H 2.426 0.020 2
442 37 37 GLU HG3 H 2.718 0.020 2
443 37 37 GLU C C 178.623 0.400 1
444 37 37 GLU CA C 59.244 0.400 1
445 37 37 GLU CB C 29.847 0.400 1
446 37 37 GLU CG C 36.545 0.400 1
447 37 37 GLU N N 122.712 0.400 1
448 38 38 LEU H H 8.193 0.020 1
449 38 38 LEU HA H 3.899 0.020 1
450 38 38 LEU HB2 H 2.091 0.020 2
451 38 38 LEU HB3 H 1.472 0.020 2
452 38 38 LEU HG H 1.517 0.020 1
453 38 38 LEU HD1 H 0.962 0.020 2
454 38 38 LEU HD2 H 0.862 0.020 2
455 38 38 LEU C C 177.763 0.400 1
456 38 38 LEU CA C 59.244 0.400 1
457 38 38 LEU CB C 41.187 0.400 1
458 38 38 LEU CG C 27.332 0.400 1
459 38 38 LEU CD1 C 26.412 0.400 1
460 38 38 LEU CD2 C 25.562 0.400 1
461 38 38 LEU N N 119.565 0.400 1
462 39 39 LYS H H 7.808 0.020 1
463 39 39 LYS HA H 3.841 0.020 1
464 39 39 LYS HB2 H 1.924 0.020 2
465 39 39 LYS HB3 H 1.993 0.020 2
466 39 39 LYS HG2 H 1.464 0.020 2
467 39 39 LYS HG3 H 1.698 0.020 2
468 39 39 LYS HD2 H 1.746 0.020 2
469 39 39 LYS HD3 H 1.692 0.020 2
470 39 39 LYS HE2 H 2.982 0.020 1
471 39 39 LYS HE3 H 2.981 0.020 1
472 39 39 LYS C C 179.629 0.400 1
473 39 39 LYS CA C 60.116 0.400 1
474 39 39 LYS CB C 32.143 0.400 1
475 39 39 LYS CG C 25.419 0.400 1
476 39 39 LYS CD C 29.306 0.400 1
477 39 39 LYS CE C 41.972 0.400 1
478 39 39 LYS N N 118.449 0.400 1
479 40 40 LYS H H 7.814 0.020 1
480 40 40 LYS HA H 4.018 0.020 1
481 40 40 LYS HB2 H 1.990 0.020 2
482 40 40 LYS HB3 H 1.945 0.020 2
483 40 40 LYS HG2 H 1.379 0.020 2
484 40 40 LYS HG3 H 1.620 0.020 2
485 40 40 LYS HD2 H 1.681 0.020 1
486 40 40 LYS HD3 H 1.680 0.020 1
487 40 40 LYS HE2 H 2.968 0.020 2
488 40 40 LYS HE3 H 2.966 0.020 2
489 40 40 LYS C C 179.560 0.400 1
490 40 40 LYS CA C 59.758 0.400 1
491 40 40 LYS CB C 32.853 0.400 1
492 40 40 LYS CG C 24.982 0.400 1
493 40 40 LYS CD C 29.333 0.400 1
494 40 40 LYS CE C 41.780 0.400 1
495 40 40 LYS N N 119.355 0.400 1
496 41 41 GLU H H 8.761 0.020 1
497 41 41 GLU HA H 4.262 0.020 1
498 41 41 GLU HB2 H 1.939 0.020 1
499 41 41 GLU HB3 H 1.938 0.020 1
500 41 41 GLU HG2 H 2.133 0.020 2
501 41 41 GLU HG3 H 2.471 0.020 2
502 41 41 GLU C C 179.704 0.400 1
503 41 41 GLU CA C 57.892 0.400 1
504 41 41 GLU CB C 28.169 0.400 1
505 41 41 GLU CG C 35.292 0.400 1
506 41 41 GLU N N 119.468 0.400 1
507 42 42 MET H H 8.807 0.020 1
508 42 42 MET HA H 4.434 0.020 1
509 42 42 MET HB2 H 2.197 0.020 2
510 42 42 MET HB3 H 1.928 0.020 2
511 42 42 MET HG2 H 2.696 0.020 2
512 42 42 MET HG3 H 2.756 0.020 2
513 42 42 MET HE H 1.828 0.020 1
514 42 42 MET C C 179.159 0.400 1
515 42 42 MET CA C 56.674 0.400 1
516 42 42 MET CB C 31.543 0.400 1
517 42 42 MET CG C 32.468 0.400 1
518 42 42 MET CE C 18.016 0.400 1
519 42 42 MET N N 118.449 0.400 1
520 43 43 LYS H H 7.536 0.020 1
521 43 43 LYS HA H 4.075 0.020 1
522 43 43 LYS HB2 H 1.931 0.020 1
523 43 43 LYS HB3 H 1.931 0.020 1
524 43 43 LYS HG2 H 1.513 0.020 2
525 43 43 LYS HG3 H 1.386 0.020 2
526 43 43 LYS HD2 H 1.692 0.020 1
527 43 43 LYS HD3 H 1.691 0.020 1
528 43 43 LYS HE2 H 2.980 0.020 1
529 43 43 LYS HE3 H 2.980 0.020 1
530 43 43 LYS C C 178.312 0.400 1
531 43 43 LYS CA C 59.538 0.400 1
532 43 43 LYS CB C 32.000 0.400 1
533 43 43 LYS CG C 24.910 0.400 1
534 43 43 LYS CD C 29.284 0.400 1
535 43 43 LYS CE C 41.780 0.400 1
536 43 43 LYS N N 121.111 0.400 1
537 44 44 LYS H H 7.417 0.020 1
538 44 44 LYS HA H 4.060 0.020 1
539 44 44 LYS HB2 H 1.911 0.020 2
540 44 44 LYS HB3 H 1.906 0.020 2
541 44 44 LYS HG2 H 1.582 0.020 2
542 44 44 LYS HG3 H 1.438 0.020 2
543 44 44 LYS HD2 H 1.703 0.020 1
544 44 44 LYS HD3 H 1.702 0.020 1
545 44 44 LYS HE2 H 2.930 0.020 1
546 44 44 LYS HE3 H 2.930 0.020 1
547 44 44 LYS C C 179.466 0.400 1
548 44 44 LYS CA C 59.333 0.400 1
549 44 44 LYS CB C 32.153 0.400 1
550 44 44 LYS CG C 24.910 0.400 1
551 44 44 LYS CD C 29.284 0.400 1
552 44 44 LYS CE C 41.780 0.400 1
553 44 44 LYS N N 118.279 0.400 1
554 45 45 LEU H H 8.102 0.020 1
555 45 45 LEU HA H 4.151 0.020 1
556 45 45 LEU HB2 H 1.853 0.020 2
557 45 45 LEU HB3 H 1.518 0.020 2
558 45 45 LEU HG H 1.848 0.020 1
559 45 45 LEU HD1 H 0.716 0.020 2
560 45 45 LEU HD2 H 0.688 0.020 2
561 45 45 LEU C C 178.582 0.400 1
562 45 45 LEU CA C 57.268 0.400 1
563 45 45 LEU CB C 41.893 0.400 1
564 45 45 LEU CG C 26.770 0.400 1
565 45 45 LEU CD1 C 25.356 0.400 1
566 45 45 LEU CD2 C 23.965 0.400 1
567 45 45 LEU N N 117.797 0.400 1
568 46 46 ALA H H 7.688 0.020 1
569 46 46 ALA HA H 4.289 0.020 1
570 46 46 ALA HB H 1.576 0.020 1
571 46 46 ALA C C 178.812 0.400 1
572 46 46 ALA CA C 53.803 0.400 1
573 46 46 ALA CB C 18.937 0.400 1
574 46 46 ALA N N 119.072 0.400 1
575 47 47 GLU H H 7.683 0.020 1
576 47 47 GLU HA H 4.277 0.020 1
577 47 47 GLU HB2 H 2.056 0.020 2
578 47 47 GLU HB3 H 2.129 0.020 2
579 47 47 GLU HG2 H 2.295 0.020 2
580 47 47 GLU HG3 H 2.509 0.020 2
581 47 47 GLU C C 176.701 0.400 1
582 47 47 GLU CA C 56.898 0.400 1
583 47 47 GLU CB C 30.515 0.400 1
584 47 47 GLU CG C 36.271 0.400 1
585 47 47 GLU N N 115.786 0.400 1
586 48 48 GLU H H 7.843 0.020 1
587 48 48 GLU HA H 4.331 0.020 1
588 48 48 GLU HB2 H 2.082 0.020 2
589 48 48 GLU HB3 H 2.138 0.020 2
590 48 48 GLU HG2 H 2.295 0.020 2
591 48 48 GLU HG3 H 2.339 0.020 2
592 48 48 GLU CA C 56.471 0.400 1
593 48 48 GLU CB C 29.771 0.400 1
594 48 48 GLU CG C 36.410 0.400 1
595 48 48 GLU N N 120.544 0.400 1
596 49 49 LYS HA H 4.337 0.020 1
597 49 49 LYS HB2 H 1.899 0.020 2
598 49 49 LYS HB3 H 1.755 0.020 2
599 49 49 LYS HG2 H 1.458 0.020 1
600 49 49 LYS HG3 H 1.458 0.020 1
601 49 49 LYS HD2 H 1.682 0.020 1
602 49 49 LYS HD3 H 1.682 0.020 1
603 49 49 LYS HE2 H 3.015 0.020 1
604 49 49 LYS HE3 H 3.015 0.020 1
605 49 49 LYS C C 176.406 0.400 1
606 49 49 LYS CA C 56.351 0.400 1
607 49 49 LYS CB C 32.425 0.400 1
608 49 49 LYS CG C 24.653 0.400 1
609 49 49 LYS CD C 28.780 0.400 1
610 49 49 LYS CE C 41.990 0.400 1
611 50 50 ASN H H 8.542 0.020 1
612 50 50 ASN HA H 4.664 0.020 1
613 50 50 ASN HB2 H 2.720 0.020 1
614 50 50 ASN HB3 H 2.719 0.020 1
615 50 50 ASN HD21 H 7.619 0.020 2
616 50 50 ASN HD22 H 6.910 0.020 2
617 50 50 ASN C C 174.514 0.400 1
618 50 50 ASN CA C 53.348 0.400 1
619 50 50 ASN CB C 38.999 0.400 1
620 50 50 ASN N N 118.015 0.400 1
621 50 50 ASN ND2 N 113.384 0.400 1
622 51 51 PHE H H 8.272 0.020 1
623 51 51 PHE HA H 4.708 0.020 1
624 51 51 PHE HB2 H 3.075 0.020 2
625 51 51 PHE HB3 H 3.043 0.020 2
626 51 51 PHE HD1 H 7.189 0.020 1
627 51 51 PHE HD2 H 7.189 0.020 1
628 51 51 PHE HE1 H 7.254 0.020 1
629 51 51 PHE HE2 H 7.254 0.020 1
630 51 51 PHE HZ H 7.175 0.020 1
631 51 51 PHE C C 175.125 0.400 1
632 51 51 PHE CA C 57.919 0.400 1
633 51 51 PHE CB C 39.021 0.400 1
634 51 51 PHE CD1 C 131.731 0.400 1
635 51 51 PHE CD2 C 131.836 0.400 1
636 51 51 PHE CE1 C 131.209 0.400 1
637 51 51 PHE CZ C 129.615 0.400 1
638 51 51 PHE N N 119.977 0.400 1
639 52 52 GLU H H 7.820 0.020 1
640 52 52 GLU HA H 4.331 0.020 1
641 52 52 GLU HB2 H 1.822 0.020 2
642 52 52 GLU HB3 H 2.016 0.020 2
643 52 52 GLU HG2 H 2.173 0.020 1
644 52 52 GLU HG3 H 2.173 0.020 1
645 52 52 GLU C C 174.664 0.400 1
646 52 52 GLU CA C 56.272 0.400 1
647 52 52 GLU CB C 32.353 0.400 1
648 52 52 GLU CG C 36.666 0.400 1
649 52 52 GLU N N 121.735 0.400 1
650 53 53 LYS H H 7.954 0.020 1
651 53 53 LYS HA H 4.664 0.020 1
652 53 53 LYS HB2 H 0.684 0.020 2
653 53 53 LYS HB3 H 1.297 0.020 2
654 53 53 LYS HG2 H 1.187 0.020 2
655 53 53 LYS HG3 H 0.997 0.020 2
656 53 53 LYS HD2 H 1.212 0.020 1
657 53 53 LYS HD3 H 1.212 0.020 1
658 53 53 LYS HE2 H 2.750 0.020 2
659 53 53 LYS HE3 H 2.706 0.020 2
660 53 53 LYS C C 174.795 0.400 1
661 53 53 LYS CA C 55.708 0.400 1
662 53 53 LYS CB C 32.511 0.400 1
663 53 53 LYS CG C 25.026 0.400 1
664 53 53 LYS CD C 29.350 0.400 1
665 53 53 LYS CE C 42.245 0.400 1
666 53 53 LYS N N 120.219 0.400 1
667 54 54 ILE H H 8.469 0.020 1
668 54 54 ILE HA H 4.674 0.020 1
669 54 54 ILE HB H 1.645 0.020 1
670 54 54 ILE HG12 H 1.316 0.020 2
671 54 54 ILE HG13 H 0.974 0.020 2
672 54 54 ILE HG2 H 0.736 0.020 1
673 54 54 ILE HD1 H 0.664 0.020 1
674 54 54 ILE C C 173.211 0.400 1
675 54 54 ILE CA C 59.798 0.400 1
676 54 54 ILE CB C 41.360 0.400 1
677 54 54 ILE CG1 C 27.420 0.400 1
678 54 54 ILE CG2 C 17.691 0.400 1
679 54 54 ILE CD1 C 13.410 0.400 1
680 54 54 ILE N N 123.072 0.400 1
681 55 55 LEU H H 8.631 0.020 1
682 55 55 LEU HA H 5.363 0.020 1
683 55 55 LEU HB2 H 1.502 0.020 1
684 55 55 LEU HB3 H 1.502 0.020 1
685 55 55 LEU HG H 1.563 0.020 1
686 55 55 LEU HD1 H 0.746 0.020 2
687 55 55 LEU HD2 H 0.712 0.020 2
688 55 55 LEU C C 174.516 0.400 1
689 55 55 LEU CA C 54.066 0.400 1
690 55 55 LEU CB C 44.925 0.400 1
691 55 55 LEU CG C 27.833 0.400 1
692 55 55 LEU CD1 C 26.714 0.400 1
693 55 55 LEU CD2 C 26.942 0.400 1
694 55 55 LEU N N 127.794 0.400 1
695 56 56 ILE H H 8.864 0.020 1
696 56 56 ILE HA H 5.069 0.020 1
697 56 56 ILE HB H 1.630 0.020 1
698 56 56 ILE HG12 H 1.434 0.020 2
699 56 56 ILE HG13 H 0.928 0.020 2
700 56 56 ILE HG2 H 0.694 0.020 1
701 56 56 ILE HD1 H 0.649 0.020 1
702 56 56 ILE C C 174.219 0.400 1
703 56 56 ILE CA C 59.121 0.400 1
704 56 56 ILE CB C 40.493 0.400 1
705 56 56 ILE CG1 C 27.859 0.400 1
706 56 56 ILE CG2 C 17.188 0.400 1
707 56 56 ILE CD1 C 12.971 0.400 1
708 56 56 ILE N N 124.994 0.400 1
709 57 57 ILE H H 8.549 0.020 1
710 57 57 ILE HA H 4.968 0.020 1
711 57 57 ILE HB H 1.709 0.020 1
712 57 57 ILE HG12 H 1.470 0.020 2
713 57 57 ILE HG13 H 0.830 0.020 2
714 57 57 ILE HG2 H 0.810 0.020 1
715 57 57 ILE HD1 H 0.705 0.020 1
716 57 57 ILE C C 174.583 0.400 1
717 57 57 ILE CA C 59.441 0.400 1
718 57 57 ILE CB C 39.718 0.400 1
719 57 57 ILE CG1 C 27.805 0.400 1
720 57 57 ILE CG2 C 17.575 0.400 1
721 57 57 ILE CD1 C 14.667 0.400 1
722 57 57 ILE N N 126.435 0.400 1
723 58 58 SER H H 8.652 0.020 1
724 58 58 SER HA H 4.969 0.020 1
725 58 58 SER HB2 H 3.731 0.020 2
726 58 58 SER HB3 H 3.349 0.020 2
727 58 58 SER HG H 5.021 0.020 1
728 58 58 SER C C 174.560 0.400 1
729 58 58 SER CA C 56.575 0.400 1
730 58 58 SER CB C 66.928 0.400 1
731 58 58 SER N N 118.732 0.400 1
732 59 59 ASN H H 8.790 0.020 1
733 59 59 ASN HA H 4.782 0.020 1
734 59 59 ASN HB2 H 3.044 0.020 2
735 59 59 ASN HB3 H 2.835 0.020 2
736 59 59 ASN HD21 H 7.459 0.020 2
737 59 59 ASN HD22 H 6.691 0.020 2
738 59 59 ASN C C 175.012 0.400 1
739 59 59 ASN CA C 52.447 0.400 1
740 59 59 ASN CB C 39.001 0.400 1
741 59 59 ASN N N 123.546 0.400 1
742 59 59 ASN ND2 N 109.033 0.400 1
743 60 60 ASP H H 7.826 0.020 1
744 60 60 ASP HA H 4.856 0.020 1
745 60 60 ASP HB2 H 2.727 0.020 2
746 60 60 ASP HB3 H 2.536 0.020 2
747 60 60 ASP C C 176.004 0.400 1
748 60 60 ASP CA C 53.128 0.400 1
749 60 60 ASP CB C 42.847 0.400 1
750 60 60 ASP N N 119.586 0.400 1
751 61 61 LYS H H 8.847 0.020 1
752 61 61 LYS HA H 3.701 0.020 1
753 61 61 LYS HB2 H 1.503 0.020 2
754 61 61 LYS HB3 H 1.432 0.020 2
755 61 61 LYS HG2 H 1.269 0.020 2
756 61 61 LYS HG3 H 0.891 0.020 2
757 61 61 LYS HD2 H 1.025 0.020 1
758 61 61 LYS HD3 H 1.025 0.020 1
759 61 61 LYS HE2 H 2.513 0.020 2
760 61 61 LYS HE3 H 2.611 0.020 2
761 61 61 LYS C C 177.872 0.400 1
762 61 61 LYS CA C 59.452 0.400 1
763 61 61 LYS CB C 31.933 0.400 1
764 61 61 LYS CG C 25.171 0.400 1
765 61 61 LYS CD C 28.780 0.400 1
766 61 61 LYS CE C 41.404 0.400 1
767 61 61 LYS N N 125.500 0.400 1
768 62 62 GLN H H 8.399 0.020 1
769 62 62 GLN HA H 4.119 0.020 1
770 62 62 GLN HB2 H 2.181 0.020 1
771 62 62 GLN HB3 H 2.181 0.020 1
772 62 62 GLN HG2 H 2.443 0.020 2
773 62 62 GLN HG3 H 2.412 0.020 2
774 62 62 GLN HE21 H 7.856 0.020 2
775 62 62 GLN HE22 H 6.881 0.020 2
776 62 62 GLN C C 178.703 0.400 1
777 62 62 GLN CA C 58.065 0.400 1
778 62 62 GLN CB C 27.427 0.400 1
779 62 62 GLN CG C 33.720 0.400 1
780 62 62 GLN N N 118.533 0.400 1
781 62 62 GLN NE2 N 112.702 0.400 1
782 63 63 LEU H H 7.711 0.020 1
783 63 63 LEU HA H 4.148 0.020 1
784 63 63 LEU HB2 H 1.817 0.020 2
785 63 63 LEU HB3 H 1.425 0.020 2
786 63 63 LEU HG H 1.609 0.020 1
787 63 63 LEU HD1 H 0.717 0.020 2
788 63 63 LEU HD2 H 0.696 0.020 2
789 63 63 LEU C C 178.421 0.400 1
790 63 63 LEU CA C 56.402 0.400 1
791 63 63 LEU CB C 41.187 0.400 1
792 63 63 LEU CG C 26.529 0.400 1
793 63 63 LEU CD1 C 25.212 0.400 1
794 63 63 LEU CD2 C 22.932 0.400 1
795 63 63 LEU N N 120.034 0.400 1
796 64 64 LEU H H 7.718 0.020 1
797 64 64 LEU HA H 3.855 0.020 1
798 64 64 LEU HB2 H 1.789 0.020 2
799 64 64 LEU HB3 H 1.581 0.020 2
800 64 64 LEU HG H 1.655 0.020 1
801 64 64 LEU HD1 H 0.814 0.020 2
802 64 64 LEU HD2 H 0.777 0.020 2
803 64 64 LEU C C 177.762 0.400 1
804 64 64 LEU CA C 58.182 0.400 1
805 64 64 LEU CB C 41.465 0.400 1
806 64 64 LEU CG C 26.770 0.400 1
807 64 64 LEU CD1 C 25.145 0.400 1
808 64 64 LEU CD2 C 24.627 0.400 1
809 64 64 LEU N N 117.712 0.400 1
810 65 65 LYS H H 8.040 0.020 1
811 65 65 LYS HA H 3.768 0.020 1
812 65 65 LYS HB2 H 1.982 0.020 2
813 65 65 LYS HB3 H 1.931 0.020 2
814 65 65 LYS HG2 H 1.568 0.020 2
815 65 65 LYS HG3 H 1.386 0.020 2
816 65 65 LYS HD2 H 1.674 0.020 2
817 65 65 LYS HD3 H 1.672 0.020 2
818 65 65 LYS HE2 H 2.935 0.020 1
819 65 65 LYS HE3 H 2.936 0.020 1
820 65 65 LYS C C 178.691 0.400 1
821 65 65 LYS CA C 60.491 0.400 1
822 65 65 LYS CB C 32.072 0.400 1
823 65 65 LYS CG C 24.910 0.400 1
824 65 65 LYS CD C 29.497 0.400 1
825 65 65 LYS CE C 41.780 0.400 1
826 65 65 LYS N N 118.392 0.400 1
827 66 66 GLU H H 7.836 0.020 1
828 66 66 GLU HA H 4.063 0.020 1
829 66 66 GLU HB2 H 2.031 0.020 2
830 66 66 GLU HB3 H 2.093 0.020 2
831 66 66 GLU HG2 H 2.369 0.020 2
832 66 66 GLU HG3 H 2.187 0.020 2
833 66 66 GLU C C 178.945 0.400 1
834 66 66 GLU CA C 58.966 0.400 1
835 66 66 GLU CB C 29.299 0.400 1
836 66 66 GLU CG C 36.010 0.400 1
837 66 66 GLU N N 119.362 0.400 1
838 67 67 MET H H 8.373 0.020 1
839 67 67 MET HA H 3.956 0.020 1
840 67 67 MET HB2 H 2.188 0.020 2
841 67 67 MET HB3 H 1.978 0.020 2
842 67 67 MET HG2 H 2.603 0.020 2
843 67 67 MET HG3 H 2.390 0.020 2
844 67 67 MET HE H 1.873 0.020 1
845 67 67 MET C C 177.493 0.400 1
846 67 67 MET CA C 59.902 0.400 1
847 67 67 MET CB C 33.533 0.400 1
848 67 67 MET CG C 32.175 0.400 1
849 67 67 MET CE C 16.759 0.400 1
850 67 67 MET N N 118.165 0.400 1
851 68 68 LEU H H 8.519 0.020 1
852 68 68 LEU HA H 3.705 0.020 1
853 68 68 LEU HB2 H 1.648 0.020 2
854 68 68 LEU HB3 H 1.151 0.020 2
855 68 68 LEU HG H 1.508 0.020 1
856 68 68 LEU HD1 H 0.443 0.020 2
857 68 68 LEU HD2 H 0.374 0.020 2
858 68 68 LEU C C 178.700 0.400 1
859 68 68 LEU CA C 58.147 0.400 1
860 68 68 LEU CB C 40.841 0.400 1
861 68 68 LEU CG C 26.278 0.400 1
862 68 68 LEU CD1 C 25.266 0.400 1
863 68 68 LEU CD2 C 23.412 0.400 1
864 68 68 LEU N N 118.788 0.400 1
865 69 69 GLU H H 7.546 0.020 1
866 69 69 GLU HA H 4.059 0.020 1
867 69 69 GLU HB2 H 2.201 0.020 2
868 69 69 GLU HB3 H 2.089 0.020 2
869 69 69 GLU HG2 H 2.259 0.020 2
870 69 69 GLU HG3 H 2.449 0.020 2
871 69 69 GLU C C 178.904 0.400 1
872 69 69 GLU CA C 59.414 0.400 1
873 69 69 GLU CB C 29.160 0.400 1
874 69 69 GLU CG C 36.010 0.400 1
875 69 69 GLU N N 118.602 0.400 1
876 70 70 LEU H H 7.819 0.020 1
877 70 70 LEU HA H 4.106 0.020 1
878 70 70 LEU HB2 H 1.944 0.020 2
879 70 70 LEU HB3 H 1.550 0.020 2
880 70 70 LEU HG H 1.872 0.020 1
881 70 70 LEU HD1 H 0.906 0.020 2
882 70 70 LEU HD2 H 0.894 0.020 2
883 70 70 LEU C C 179.735 0.400 1
884 70 70 LEU CA C 57.795 0.400 1
885 70 70 LEU CB C 41.784 0.400 1
886 70 70 LEU CG C 26.770 0.400 1
887 70 70 LEU CD1 C 25.472 0.400 1
888 70 70 LEU CD2 C 23.073 0.400 1
889 70 70 LEU N N 119.687 0.400 1
890 71 71 ILE H H 8.864 0.020 1
891 71 71 ILE HA H 3.554 0.020 1
892 71 71 ILE HB H 1.817 0.020 1
893 71 71 ILE HG12 H 1.874 0.020 2
894 71 71 ILE HG13 H 0.774 0.020 2
895 71 71 ILE HG2 H 0.818 0.020 1
896 71 71 ILE HD1 H 0.645 0.020 1
897 71 71 ILE C C 178.473 0.400 1
898 71 71 ILE CA C 65.444 0.400 1
899 71 71 ILE CB C 38.199 0.400 1
900 71 71 ILE CG1 C 29.833 0.400 1
901 71 71 ILE CG2 C 19.276 0.400 1
902 71 71 ILE CD1 C 14.912 0.400 1
903 71 71 ILE N N 118.845 0.400 1
904 72 72 SER H H 8.161 0.020 1
905 72 72 SER HA H 4.469 0.020 1
906 72 72 SER HB2 H 4.155 0.020 2
907 72 72 SER HB3 H 4.153 0.020 2
908 72 72 SER C C 177.857 0.400 1
909 72 72 SER CA C 61.917 0.400 1
910 72 72 SER CB C 62.720 0.400 1
911 72 72 SER N N 115.616 0.400 1
912 73 73 LYS H H 7.736 0.020 1
913 73 73 LYS HA H 4.205 0.020 1
914 73 73 LYS HB2 H 1.994 0.020 1
915 73 73 LYS HB3 H 1.994 0.020 1
916 73 73 LYS HG2 H 1.679 0.020 2
917 73 73 LYS HG3 H 1.530 0.020 2
918 73 73 LYS HD2 H 1.700 0.020 1
919 73 73 LYS HD3 H 1.700 0.020 1
920 73 73 LYS HE2 H 2.978 0.020 1
921 73 73 LYS HE3 H 2.977 0.020 1
922 73 73 LYS C C 178.194 0.400 1
923 73 73 LYS CA C 58.308 0.400 1
924 73 73 LYS CB C 32.036 0.400 1
925 73 73 LYS CG C 24.910 0.400 1
926 73 73 LYS CD C 28.780 0.400 1
927 73 73 LYS CE C 41.780 0.400 1
928 73 73 LYS N N 122.130 0.400 1
929 74 74 LEU H H 7.601 0.020 1
930 74 74 LEU HA H 4.252 0.020 1
931 74 74 LEU HB2 H 1.784 0.020 2
932 74 74 LEU HB3 H 1.335 0.020 2
933 74 74 LEU HG H 1.825 0.020 1
934 74 74 LEU HD1 H 0.834 0.020 2
935 74 74 LEU HD2 H 0.880 0.020 2
936 74 74 LEU C C 177.238 0.400 1
937 74 74 LEU CA C 55.154 0.400 1
938 74 74 LEU CB C 42.088 0.400 1
939 74 74 LEU CG C 26.267 0.400 1
940 74 74 LEU CD1 C 26.170 0.400 1
941 74 74 LEU CD2 C 22.055 0.400 1
942 74 74 LEU N N 117.995 0.400 1
943 75 75 GLY H H 7.855 0.020 1
944 75 75 GLY HA2 H 3.801 0.020 2
945 75 75 GLY HA3 H 4.088 0.020 2
946 75 75 GLY C C 174.435 0.400 1
947 75 75 GLY CA C 45.338 0.400 1
948 75 75 GLY N N 105.421 0.400 1
949 76 76 TYR H H 7.027 0.020 1
950 76 76 TYR HA H 4.755 0.020 1
951 76 76 TYR HB2 H 2.658 0.020 2
952 76 76 TYR HB3 H 2.840 0.020 2
953 76 76 TYR HD1 H 6.899 0.020 1
954 76 76 TYR HD2 H 6.899 0.020 1
955 76 76 TYR HE1 H 6.746 0.020 1
956 76 76 TYR HE2 H 6.746 0.020 1
957 76 76 TYR C C 175.185 0.400 1
958 76 76 TYR CA C 56.390 0.400 1
959 76 76 TYR CB C 38.575 0.400 1
960 76 76 TYR CD1 C 132.084 0.400 1
961 76 76 TYR CD2 C 132.332 0.400 1
962 76 76 TYR CE1 C 118.290 0.400 1
963 76 76 TYR CE2 C 118.240 0.400 1
964 76 76 TYR N N 117.898 0.400 1
965 77 77 LYS H H 8.489 0.020 1
966 77 77 LYS HA H 4.569 0.020 1
967 77 77 LYS HB2 H 1.886 0.020 2
968 77 77 LYS HB3 H 1.888 0.020 2
969 77 77 LYS HG2 H 1.454 0.020 2
970 77 77 LYS HG3 H 1.394 0.020 2
971 77 77 LYS HD2 H 1.696 0.020 1
972 77 77 LYS HD3 H 1.695 0.020 1
973 77 77 LYS HE2 H 2.890 0.020 1
974 77 77 LYS HE3 H 2.889 0.020 1
975 77 77 LYS C C 174.943 0.400 1
976 77 77 LYS CA C 55.775 0.400 1
977 77 77 LYS CB C 33.111 0.400 1
978 77 77 LYS CG C 24.901 0.400 1
979 77 77 LYS CD C 29.004 0.400 1
980 77 77 LYS CE C 41.931 0.400 1
981 77 77 LYS N N 123.263 0.400 1
982 78 78 VAL H H 8.232 0.020 1
983 78 78 VAL HA H 5.054 0.020 1
984 78 78 VAL HB H 1.795 0.020 1
985 78 78 VAL HG1 H 0.744 0.020 2
986 78 78 VAL HG2 H 0.770 0.020 2
987 78 78 VAL C C 173.857 0.400 1
988 78 78 VAL CA C 60.462 0.400 1
989 78 78 VAL CB C 34.418 0.400 1
990 78 78 VAL CG1 C 20.914 0.400 1
991 78 78 VAL CG2 C 22.309 0.400 1
992 78 78 VAL N N 123.433 0.400 1
993 79 79 PHE H H 8.179 0.020 1
994 79 79 PHE HA H 4.781 0.020 1
995 79 79 PHE HB2 H 2.663 0.020 2
996 79 79 PHE HB3 H 2.145 0.020 2
997 79 79 PHE HD1 H 6.923 0.020 1
998 79 79 PHE HD2 H 6.923 0.020 1
999 79 79 PHE HE1 H 7.112 0.020 1
1000 79 79 PHE HE2 H 7.112 0.020 1
1001 79 79 PHE HZ H 7.059 0.020 1
1002 79 79 PHE C C 172.543 0.400 1
1003 79 79 PHE CA C 56.298 0.400 1
1004 79 79 PHE CB C 40.455 0.400 1
1005 79 79 PHE CD1 C 131.806 0.400 1
1006 79 79 PHE CD2 C 132.206 0.400 1
1007 79 79 PHE CE1 C 130.651 0.400 1
1008 79 79 PHE CE2 C 130.651 0.400 1
1009 79 79 PHE CZ C 128.985 0.400 1
1010 79 79 PHE N N 126.265 0.400 1
1011 80 80 LEU H H 8.490 0.020 1
1012 80 80 LEU HA H 5.342 0.020 1
1013 80 80 LEU HB2 H 1.808 0.020 2
1014 80 80 LEU HB3 H 1.222 0.020 2
1015 80 80 LEU HG H 1.408 0.020 1
1016 80 80 LEU HD1 H 0.790 0.020 2
1017 80 80 LEU HD2 H 0.788 0.020 2
1018 80 80 LEU C C 173.280 0.400 1
1019 80 80 LEU CA C 53.733 0.400 1
1020 80 80 LEU CB C 45.415 0.400 1
1021 80 80 LEU CG C 28.308 0.400 1
1022 80 80 LEU CD1 C 25.134 0.400 1
1023 80 80 LEU CD2 C 27.504 0.400 1
1024 80 80 LEU N N 125.132 0.400 1
1025 81 81 LEU H H 9.060 0.020 1
1026 81 81 LEU HA H 5.181 0.020 1
1027 81 81 LEU HB2 H 1.757 0.020 2
1028 81 81 LEU HB3 H 1.262 0.020 2
1029 81 81 LEU HG H 1.369 0.020 1
1030 81 81 LEU HD1 H 0.816 0.020 2
1031 81 81 LEU HD2 H 0.718 0.020 2
1032 81 81 LEU C C 173.777 0.400 1
1033 81 81 LEU CA C 53.317 0.400 1
1034 81 81 LEU CB C 45.103 0.400 1
1035 81 81 LEU CG C 27.686 0.400 1
1036 81 81 LEU CD1 C 25.071 0.400 1
1037 81 81 LEU CD2 C 25.548 0.400 1
1038 81 81 LEU N N 127.454 0.400 1
1039 82 82 LEU H H 8.757 0.020 1
1040 82 82 LEU HA H 4.973 0.020 1
1041 82 82 LEU HB2 H 1.637 0.020 1
1042 82 82 LEU HB3 H 1.637 0.020 1
1043 82 82 LEU HG H 1.563 0.020 1
1044 82 82 LEU HD1 H 0.792 0.020 2
1045 82 82 LEU HD2 H 0.889 0.020 2
1046 82 82 LEU C C 174.490 0.400 1
1047 82 82 LEU CA C 53.075 0.400 1
1048 82 82 LEU CB C 44.861 0.400 1
1049 82 82 LEU CG C 26.760 0.400 1
1050 82 82 LEU CD1 C 26.239 0.400 1
1051 82 82 LEU CD2 C 24.080 0.400 1
1052 82 82 LEU N N 124.226 0.400 1
1053 83 83 GLN H H 8.345 0.020 1
1054 83 83 GLN HA H 5.187 0.020 1
1055 83 83 GLN HB2 H 2.148 0.020 2
1056 83 83 GLN HB3 H 1.420 0.020 2
1057 83 83 GLN HG2 H 2.336 0.020 2
1058 83 83 GLN HG3 H 2.117 0.020 2
1059 83 83 GLN HE21 H 7.154 0.020 2
1060 83 83 GLN HE22 H 7.156 0.020 2
1061 83 83 GLN C C 174.341 0.400 1
1062 83 83 GLN CA C 54.877 0.400 1
1063 83 83 GLN CB C 30.444 0.400 1
1064 83 83 GLN CG C 33.641 0.400 1
1065 83 83 GLN N N 121.692 0.400 1
1066 83 83 GLN NE2 N 110.271 0.400 1
1067 84 84 ASP H H 8.217 0.020 1
1068 84 84 ASP HA H 4.488 0.020 1
1069 84 84 ASP HB2 H 2.571 0.020 2
1070 84 84 ASP HB3 H 2.653 0.020 2
1071 84 84 ASP C C 174.341 0.400 1
1072 84 84 ASP CA C 54.080 0.400 1
1073 84 84 ASP CB C 44.202 0.400 1
1074 84 84 ASP N N 124.906 0.400 1
1075 85 85 GLN H H 8.599 0.020 1
1076 85 85 GLN HA H 4.335 0.020 1
1077 85 85 GLN HB2 H 2.173 0.020 2
1078 85 85 GLN HB3 H 2.076 0.020 2
1079 85 85 GLN HG2 H 2.430 0.020 1
1080 85 85 GLN HG3 H 2.430 0.020 1
1081 85 85 GLN HE21 H 7.638 0.020 2
1082 85 85 GLN HE22 H 6.903 0.020 2
1083 85 85 GLN C C 175.655 0.400 1
1084 85 85 GLN CA C 56.610 0.400 1
1085 85 85 GLN CB C 29.403 0.400 1
1086 85 85 GLN CG C 33.890 0.400 1
1087 85 85 GLN N N 120.884 0.400 1
1088 85 85 GLN NE2 N 112.150 0.400 1
1089 86 86 ASP H H 8.748 0.020 1
1090 86 86 ASP HA H 4.701 0.020 1
1091 86 86 ASP HB2 H 2.957 0.020 2
1092 86 86 ASP HB3 H 2.527 0.020 2
1093 86 86 ASP C C 175.629 0.400 1
1094 86 86 ASP CA C 53.396 0.400 1
1095 86 86 ASP CB C 41.003 0.400 1
1096 86 86 ASP N N 120.658 0.400 1
1097 87 87 GLU H H 8.616 0.020 1
1098 87 87 GLU HA H 4.016 0.020 1
1099 87 87 GLU HB2 H 2.081 0.020 2
1100 87 87 GLU HB3 H 2.040 0.020 2
1101 87 87 GLU HG2 H 2.300 0.020 1
1102 87 87 GLU HG3 H 2.300 0.020 1
1103 87 87 GLU C C 177.854 0.400 1
1104 87 87 GLU CA C 58.847 0.400 1
1105 87 87 GLU CB C 29.646 0.400 1
1106 87 87 GLU CG C 36.239 0.400 1
1107 87 87 GLU N N 124.056 0.400 1
1108 88 88 ASN H H 8.477 0.020 1
1109 88 88 ASN HA H 4.560 0.020 1
1110 88 88 ASN HB2 H 2.850 0.020 2
1111 88 88 ASN HB3 H 2.920 0.020 2
1112 88 88 ASN HD21 H 7.910 0.020 2
1113 88 88 ASN HD22 H 7.033 0.020 2
1114 88 88 ASN C C 177.187 0.400 1
1115 88 88 ASN CA C 55.917 0.400 1
1116 88 88 ASN CB C 38.380 0.400 1
1117 88 88 ASN N N 118.640 0.400 1
1118 88 88 ASN ND2 N 114.415 0.400 1
1119 89 89 GLU H H 8.153 0.020 1
1120 89 89 GLU HA H 4.101 0.020 1
1121 89 89 GLU HB2 H 1.993 0.020 2
1122 89 89 GLU HB3 H 1.998 0.020 2
1123 89 89 GLU HG2 H 2.271 0.020 1
1124 89 89 GLU HG3 H 2.271 0.020 1
1125 89 89 GLU C C 178.449 0.400 1
1126 89 89 GLU CA C 58.529 0.400 1
1127 89 89 GLU CB C 29.117 0.400 1
1128 89 89 GLU CG C 36.010 0.400 1
1129 89 89 GLU N N 121.337 0.400 1
1130 90 90 LEU H H 8.073 0.020 1
1131 90 90 LEU HA H 4.195 0.020 1
1132 90 90 LEU HB2 H 1.776 0.020 2
1133 90 90 LEU HB3 H 1.744 0.020 2
1134 90 90 LEU HG H 1.625 0.020 1
1135 90 90 LEU HD1 H 0.894 0.020 1
1136 90 90 LEU HD2 H 0.895 0.020 1
1137 90 90 LEU C C 177.976 0.400 1
1138 90 90 LEU CA C 57.447 0.400 1
1139 90 90 LEU CB C 42.426 0.400 1
1140 90 90 LEU CG C 26.770 0.400 1
1141 90 90 LEU CD1 C 25.071 0.400 1
1142 90 90 LEU CD2 C 25.002 0.400 1
1143 90 90 LEU N N 119.721 0.400 1
1144 91 91 GLU H H 7.924 0.020 1
1145 91 91 GLU HA H 4.064 0.020 1
1146 91 91 GLU HB2 H 2.125 0.020 2
1147 91 91 GLU HB3 H 2.069 0.020 2
1148 91 91 GLU HG2 H 2.417 0.020 2
1149 91 91 GLU HG3 H 2.287 0.020 2
1150 91 91 GLU C C 178.313 0.400 1
1151 91 91 GLU CA C 59.021 0.400 1
1152 91 91 GLU CB C 28.803 0.400 1
1153 91 91 GLU CG C 35.054 0.400 1
1154 91 91 GLU N N 118.806 0.400 1
1155 92 92 GLU H H 8.016 0.020 1
1156 92 92 GLU HA H 4.058 0.020 1
1157 92 92 GLU HB2 H 2.053 0.020 2
1158 92 92 GLU HB3 H 2.107 0.020 2
1159 92 92 GLU HG2 H 2.316 0.020 2
1160 92 92 GLU HG3 H 2.265 0.020 2
1161 92 92 GLU C C 178.551 0.400 1
1162 92 92 GLU CA C 59.175 0.400 1
1163 92 92 GLU CB C 29.044 0.400 1
1164 92 92 GLU CG C 36.010 0.400 1
1165 92 92 GLU N N 118.732 0.400 1
1166 93 93 PHE H H 8.154 0.020 1
1167 93 93 PHE HA H 4.358 0.020 1
1168 93 93 PHE HB2 H 3.311 0.020 2
1169 93 93 PHE HB3 H 3.023 0.020 2
1170 93 93 PHE HD1 H 7.230 0.020 1
1171 93 93 PHE HD2 H 7.230 0.020 1
1172 93 93 PHE HE1 H 7.144 0.020 1
1173 93 93 PHE HE2 H 7.144 0.020 1
1174 93 93 PHE HZ H 7.083 0.020 1
1175 93 93 PHE C C 176.824 0.400 1
1176 93 93 PHE CA C 60.391 0.400 1
1177 93 93 PHE CB C 39.076 0.400 1
1178 93 93 PHE CD1 C 131.382 0.400 1
1179 93 93 PHE CD2 C 131.641 0.400 1
1180 93 93 PHE CE1 C 131.129 0.400 1
1181 93 93 PHE CE2 C 130.600 0.400 1
1182 93 93 PHE CZ C 129.169 0.400 1
1183 93 93 PHE N N 120.544 0.400 1
1184 94 94 LYS H H 8.658 0.020 1
1185 94 94 LYS HA H 3.580 0.020 1
1186 94 94 LYS HB2 H 2.084 0.020 2
1187 94 94 LYS HB3 H 1.685 0.020 2
1188 94 94 LYS HG2 H 1.222 0.020 2
1189 94 94 LYS HG3 H 1.356 0.020 2
1190 94 94 LYS HD2 H 1.477 0.020 2
1191 94 94 LYS HD3 H 1.664 0.020 2
1192 94 94 LYS HE2 H 3.047 0.020 2
1193 94 94 LYS HE3 H 2.893 0.020 2
1194 94 94 LYS C C 177.520 0.400 1
1195 94 94 LYS CA C 60.021 0.400 1
1196 94 94 LYS CB C 32.800 0.400 1
1197 94 94 LYS CG C 24.715 0.400 1
1198 94 94 LYS CD C 30.269 0.400 1
1199 94 94 LYS CE C 41.780 0.400 1
1200 94 94 LYS N N 119.015 0.400 1
1201 95 95 ARG H H 8.170 0.020 1
1202 95 95 ARG HA H 4.156 0.020 1
1203 95 95 ARG HB2 H 1.899 0.020 2
1204 95 95 ARG HB3 H 1.967 0.020 2
1205 95 95 ARG HG2 H 1.884 0.020 2
1206 95 95 ARG HG3 H 1.675 0.020 2
1207 95 95 ARG HD2 H 3.238 0.020 2
1208 95 95 ARG HD3 H 3.211 0.020 2
1209 95 95 ARG C C 178.608 0.400 1
1210 95 95 ARG CA C 59.198 0.400 1
1211 95 95 ARG CB C 29.992 0.400 1
1212 95 95 ARG CG C 27.580 0.400 1
1213 95 95 ARG CD C 43.413 0.400 1
1214 95 95 ARG N N 117.120 0.400 1
1215 96 96 LYS H H 7.804 0.020 1
1216 96 96 LYS HA H 4.051 0.020 1
1217 96 96 LYS HB2 H 1.901 0.020 2
1218 96 96 LYS HB3 H 1.971 0.020 2
1219 96 96 LYS HG2 H 1.440 0.020 2
1220 96 96 LYS HG3 H 1.570 0.020 2
1221 96 96 LYS HD2 H 1.680 0.020 2
1222 96 96 LYS HD3 H 1.682 0.020 2
1223 96 96 LYS HE2 H 2.930 0.020 1
1224 96 96 LYS HE3 H 2.930 0.020 1
1225 96 96 LYS C C 179.158 0.400 1
1226 96 96 LYS CA C 58.828 0.400 1
1227 96 96 LYS CB C 32.000 0.400 1
1228 96 96 LYS CG C 24.910 0.400 1
1229 96 96 LYS CD C 28.889 0.400 1
1230 96 96 LYS CE C 41.780 0.400 1
1231 96 96 LYS N N 119.906 0.400 1
1232 97 97 ILE H H 7.891 0.020 1
1233 97 97 ILE HA H 3.889 0.020 1
1234 97 97 ILE HB H 1.781 0.020 1
1235 97 97 ILE HG12 H 0.893 0.020 2
1236 97 97 ILE HG13 H 0.862 0.020 2
1237 97 97 ILE HG2 H 0.660 0.020 1
1238 97 97 ILE HD1 H 0.332 0.020 1
1239 97 97 ILE C C 178.663 0.400 1
1240 97 97 ILE CA C 62.487 0.400 1
1241 97 97 ILE CB C 36.889 0.400 1
1242 97 97 ILE CG1 C 27.265 0.400 1
1243 97 97 ILE CG2 C 19.021 0.400 1
1244 97 97 ILE CD1 C 10.847 0.400 1
1245 97 97 ILE N N 119.411 0.400 1
1246 98 98 GLU H H 8.781 0.020 1
1247 98 98 GLU HA H 4.420 0.020 1
1248 98 98 GLU HB2 H 2.201 0.020 2
1249 98 98 GLU HB3 H 2.028 0.020 2
1250 98 98 GLU HG2 H 2.393 0.020 2
1251 98 98 GLU HG3 H 2.460 0.020 2
1252 98 98 GLU C C 180.552 0.400 1
1253 98 98 GLU CA C 59.141 0.400 1
1254 98 98 GLU CB C 29.374 0.400 1
1255 98 98 GLU CG C 36.957 0.400 1
1256 98 98 GLU N N 121.677 0.400 1
1257 99 99 SER H H 8.095 0.020 1
1258 99 99 SER HA H 4.348 0.020 1
1259 99 99 SER HB2 H 4.038 0.020 2
1260 99 99 SER HB3 H 4.036 0.020 2
1261 99 99 SER C C 174.915 0.400 1
1262 99 99 SER CA C 60.526 0.400 1
1263 99 99 SER CB C 62.901 0.400 1
1264 99 99 SER N N 115.617 0.400 1
1265 100 100 GLN H H 7.581 0.020 1
1266 100 100 GLN HA H 4.333 0.020 1
1267 100 100 GLN HB2 H 2.321 0.020 2
1268 100 100 GLN HB3 H 2.150 0.020 2
1269 100 100 GLN HG2 H 2.481 0.020 2
1270 100 100 GLN HG3 H 2.395 0.020 2
1271 100 100 GLN HE21 H 7.307 0.020 2
1272 100 100 GLN HE22 H 6.774 0.020 2
1273 100 100 GLN C C 175.709 0.400 1
1274 100 100 GLN CA C 55.654 0.400 1
1275 100 100 GLN CB C 29.515 0.400 1
1276 100 100 GLN CG C 34.179 0.400 1
1277 100 100 GLN N N 119.355 0.400 1
1278 100 100 GLN NE2 N 110.410 0.400 1
1279 101 101 GLY H H 7.921 0.020 1
1280 101 101 GLY HA2 H 3.691 0.020 2
1281 101 101 GLY HA3 H 4.009 0.020 2
1282 101 101 GLY C C 173.670 0.400 1
1283 101 101 GLY CA C 45.212 0.400 1
1284 101 101 GLY N N 105.627 0.400 1
1285 102 102 TYR H H 6.868 0.020 1
1286 102 102 TYR HA H 4.710 0.020 1
1287 102 102 TYR HB2 H 2.472 0.020 2
1288 102 102 TYR HB3 H 2.842 0.020 2
1289 102 102 TYR HD1 H 7.057 0.020 1
1290 102 102 TYR HD2 H 7.057 0.020 1
1291 102 102 TYR HE1 H 6.725 0.020 1
1292 102 102 TYR HE2 H 6.725 0.020 1
1293 102 102 TYR C C 174.661 0.400 1
1294 102 102 TYR CA C 56.677 0.400 1
1295 102 102 TYR CB C 39.176 0.400 1
1296 102 102 TYR CD1 C 132.808 0.400 1
1297 102 102 TYR CD2 C 132.808 0.400 1
1298 102 102 TYR CE1 C 118.203 0.400 1
1299 102 102 TYR CE2 C 118.264 0.400 1
1300 102 102 TYR N N 118.222 0.400 1
1301 103 103 GLU H H 8.676 0.020 1
1302 103 103 GLU HA H 4.491 0.020 1
1303 103 103 GLU HB2 H 2.108 0.020 2
1304 103 103 GLU HB3 H 2.016 0.020 2
1305 103 103 GLU HG2 H 2.183 0.020 2
1306 103 103 GLU HG3 H 2.323 0.020 2
1307 103 103 GLU C C 174.518 0.400 1
1308 103 103 GLU CA C 56.368 0.400 1
1309 103 103 GLU CB C 30.325 0.400 1
1310 103 103 GLU CG C 36.249 0.400 1
1311 103 103 GLU N N 123.093 0.400 1
1312 104 104 VAL H H 8.716 0.020 1
1313 104 104 VAL HA H 5.069 0.020 1
1314 104 104 VAL HB H 1.946 0.020 1
1315 104 104 VAL HG1 H 0.872 0.020 2
1316 104 104 VAL HG2 H 0.884 0.020 2
1317 104 104 VAL C C 174.423 0.400 1
1318 104 104 VAL CA C 59.805 0.400 1
1319 104 104 VAL CB C 34.325 0.400 1
1320 104 104 VAL CG1 C 21.336 0.400 1
1321 104 104 VAL CG2 C 22.248 0.400 1
1322 104 104 VAL N N 124.566 0.400 1
1323 105 105 ARG H H 8.856 0.020 1
1324 105 105 ARG HA H 4.809 0.020 1
1325 105 105 ARG HB2 H 1.817 0.020 2
1326 105 105 ARG HB3 H 1.792 0.020 2
1327 105 105 ARG HG2 H 1.674 0.020 1
1328 105 105 ARG HG3 H 1.673 0.020 1
1329 105 105 ARG HD2 H 3.330 0.020 2
1330 105 105 ARG HD3 H 3.208 0.020 2
1331 105 105 ARG HE H 7.074 0.020 1
1332 105 105 ARG C C 173.936 0.400 1
1333 105 105 ARG CA C 52.971 0.400 1
1334 105 105 ARG CB C 32.498 0.400 1
1335 105 105 ARG CG C 26.576 0.400 1
1336 105 105 ARG CD C 42.078 0.400 1
1337 105 105 ARG N N 125.585 0.400 1
1338 106 106 LYS H H 8.843 0.020 1
1339 106 106 LYS HA H 5.379 0.020 1
1340 106 106 LYS HB2 H 1.719 0.020 2
1341 106 106 LYS HB3 H 1.662 0.020 2
1342 106 106 LYS HG2 H 1.460 0.020 2
1343 106 106 LYS HG3 H 1.347 0.020 2
1344 106 106 LYS HD2 H 1.574 0.020 1
1345 106 106 LYS HD3 H 1.573 0.020 1
1346 106 106 LYS HE2 H 2.948 0.020 1
1347 106 106 LYS HE3 H 2.948 0.020 1
1348 106 106 LYS C C 175.081 0.400 1
1349 106 106 LYS CA C 54.104 0.400 1
1350 106 106 LYS CB C 34.671 0.400 1
1351 106 106 LYS CG C 24.003 0.400 1
1352 106 106 LYS CD C 29.231 0.400 1
1353 106 106 LYS CE C 41.780 0.400 1
1354 106 106 LYS N N 122.923 0.400 1
1355 107 107 VAL H H 8.635 0.020 1
1356 107 107 VAL HA H 4.643 0.020 1
1357 107 107 VAL HB H 2.152 0.020 1
1358 107 107 VAL HG1 H 0.806 0.020 2
1359 107 107 VAL HG2 H 0.818 0.020 2
1360 107 107 VAL C C 173.858 0.400 1
1361 107 107 VAL CA C 60.003 0.400 1
1362 107 107 VAL CB C 34.845 0.400 1
1363 107 107 VAL CG1 C 22.327 0.400 1
1364 107 107 VAL CG2 C 20.166 0.400 1
1365 107 107 VAL N N 119.298 0.400 1
1366 108 108 THR H H 8.744 0.020 1
1367 108 108 THR HA H 4.733 0.020 1
1368 108 108 THR HB H 4.257 0.020 1
1369 108 108 THR HG2 H 1.248 0.020 1
1370 108 108 THR C C 174.608 0.400 1
1371 108 108 THR CA C 62.189 0.400 1
1372 108 108 THR CB C 70.091 0.400 1
1373 108 108 THR CG2 C 21.440 0.400 1
1374 108 108 THR N N 114.144 0.400 1
1375 109 109 ASP H H 7.949 0.020 1
1376 109 109 ASP HA H 4.780 0.020 1
1377 109 109 ASP HB2 H 2.814 0.020 2
1378 109 109 ASP HB3 H 2.770 0.020 2
1379 109 109 ASP C C 175.830 0.400 1
1380 109 109 ASP CA C 53.768 0.400 1
1381 109 109 ASP CB C 43.578 0.400 1
1382 109 109 ASP N N 122.130 0.400 1
1383 110 110 ASP H H 8.741 0.020 1
1384 110 110 ASP HA H 4.075 0.020 1
1385 110 110 ASP HB2 H 2.399 0.020 2
1386 110 110 ASP HB3 H 2.684 0.020 2
1387 110 110 ASP C C 177.641 0.400 1
1388 110 110 ASP CA C 57.445 0.400 1
1389 110 110 ASP CB C 40.173 0.400 1
1390 110 110 ASP N N 123.376 0.400 1
1391 111 111 GLU H H 8.267 0.020 1
1392 111 111 GLU HA H 4.007 0.020 1
1393 111 111 GLU HB2 H 2.099 0.020 2
1394 111 111 GLU HB3 H 2.023 0.020 2
1395 111 111 GLU HG2 H 2.318 0.020 2
1396 111 111 GLU HG3 H 2.320 0.020 2
1397 111 111 GLU C C 179.657 0.400 1
1398 111 111 GLU CA C 59.141 0.400 1
1399 111 111 GLU CB C 28.454 0.400 1
1400 111 111 GLU CG C 36.010 0.400 1
1401 111 111 GLU N N 118.562 0.400 1
1402 112 112 GLU H H 8.130 0.020 1
1403 112 112 GLU HA H 4.057 0.020 1
1404 112 112 GLU HB2 H 2.139 0.020 2
1405 112 112 GLU HB3 H 2.142 0.020 2
1406 112 112 GLU HG2 H 2.349 0.020 2
1407 112 112 GLU HG3 H 2.442 0.020 2
1408 112 112 GLU C C 178.396 0.400 1
1409 112 112 GLU CA C 59.092 0.400 1
1410 112 112 GLU CB C 29.118 0.400 1
1411 112 112 GLU CG C 36.193 0.400 1
1412 112 112 GLU N N 121.054 0.400 1
1413 113 113 ALA H H 7.824 0.020 1
1414 113 113 ALA HA H 3.881 0.020 1
1415 113 113 ALA HB H 1.410 0.020 1
1416 113 113 ALA C C 178.491 0.400 1
1417 113 113 ALA CA C 55.245 0.400 1
1418 113 113 ALA CB C 18.203 0.400 1
1419 113 113 ALA N N 120.091 0.400 1
1420 114 114 LEU H H 7.944 0.020 1
1421 114 114 LEU HA H 3.721 0.020 1
1422 114 114 LEU HB2 H 1.769 0.020 2
1423 114 114 LEU HB3 H 1.385 0.020 2
1424 114 114 LEU HG H 1.652 0.020 1
1425 114 114 LEU HD1 H 0.805 0.020 2
1426 114 114 LEU HD2 H 0.683 0.020 2
1427 114 114 LEU C C 178.368 0.400 1
1428 114 114 LEU CA C 57.670 0.400 1
1429 114 114 LEU CB C 41.024 0.400 1
1430 114 114 LEU CG C 26.770 0.400 1
1431 114 114 LEU CD1 C 25.028 0.400 1
1432 114 114 LEU CD2 C 23.240 0.400 1
1433 114 114 LEU N N 116.707 0.400 1
1434 115 115 LYS H H 7.867 0.020 1
1435 115 115 LYS HA H 3.855 0.020 1
1436 115 115 LYS HB2 H 1.928 0.020 2
1437 115 115 LYS HB3 H 1.934 0.020 2
1438 115 115 LYS HG2 H 1.561 0.020 2
1439 115 115 LYS HG3 H 1.314 0.020 2
1440 115 115 LYS HD2 H 1.669 0.020 1
1441 115 115 LYS HD3 H 1.670 0.020 1
1442 115 115 LYS HE2 H 2.929 0.020 1
1443 115 115 LYS HE3 H 2.929 0.020 1
1444 115 115 LYS C C 179.087 0.400 1
1445 115 115 LYS CA C 60.194 0.400 1
1446 115 115 LYS CB C 32.168 0.400 1
1447 115 115 LYS CG C 24.910 0.400 1
1448 115 115 LYS CD C 29.549 0.400 1
1449 115 115 LYS CE C 41.780 0.400 1
1450 115 115 LYS N N 119.581 0.400 1
1451 116 116 ILE H H 7.798 0.020 1
1452 116 116 ILE HA H 3.646 0.020 1
1453 116 116 ILE HB H 1.829 0.020 1
1454 116 116 ILE HG12 H 1.757 0.020 2
1455 116 116 ILE HG13 H 1.071 0.020 2
1456 116 116 ILE HG2 H 0.584 0.020 1
1457 116 116 ILE HD1 H 0.772 0.020 1
1458 116 116 ILE C C 177.936 0.400 1
1459 116 116 ILE CA C 64.530 0.400 1
1460 116 116 ILE CB C 37.274 0.400 1
1461 116 116 ILE CG1 C 28.888 0.400 1
1462 116 116 ILE CG2 C 17.897 0.400 1
1463 116 116 ILE CD1 C 14.040 0.400 1
1464 116 116 ILE N N 119.849 0.400 1
1465 117 117 VAL H H 8.039 0.020 1
1466 117 117 VAL HA H 3.355 0.020 1
1467 117 117 VAL HB H 2.087 0.020 1
1468 117 117 VAL HG1 H 0.752 0.020 2
1469 117 117 VAL HG2 H 0.865 0.020 2
1470 117 117 VAL C C 177.360 0.400 1
1471 117 117 VAL CA C 67.310 0.400 1
1472 117 117 VAL CB C 31.257 0.400 1
1473 117 117 VAL CG1 C 21.404 0.400 1
1474 117 117 VAL CG2 C 23.449 0.400 1
1475 117 117 VAL N N 120.204 0.400 1
1476 118 118 ARG H H 8.413 0.020 1
1477 118 118 ARG HA H 3.851 0.020 1
1478 118 118 ARG HB2 H 1.820 0.020 2
1479 118 118 ARG HB3 H 1.881 0.020 2
1480 118 118 ARG HG2 H 1.729 0.020 2
1481 118 118 ARG HG3 H 1.483 0.020 2
1482 118 118 ARG HD2 H 3.161 0.020 2
1483 118 118 ARG HD3 H 3.007 0.020 2
1484 118 118 ARG HE H 7.644 0.020 1
1485 118 118 ARG C C 178.893 0.400 1
1486 118 118 ARG CA C 60.355 0.400 1
1487 118 118 ARG CB C 29.964 0.400 1
1488 118 118 ARG CG C 28.010 0.400 1
1489 118 118 ARG CD C 43.758 0.400 1
1490 118 118 ARG N N 119.015 0.400 1
1491 119 119 GLU H H 8.082 0.020 1
1492 119 119 GLU HA H 3.964 0.020 1
1493 119 119 GLU HB2 H 2.138 0.020 2
1494 119 119 GLU HB3 H 2.066 0.020 2
1495 119 119 GLU HG2 H 2.132 0.020 2
1496 119 119 GLU HG3 H 2.459 0.020 2
1497 119 119 GLU C C 179.038 0.400 1
1498 119 119 GLU CA C 59.254 0.400 1
1499 119 119 GLU CB C 28.918 0.400 1
1500 119 119 GLU CG C 36.010 0.400 1
1501 119 119 GLU N N 120.148 0.400 1
1502 120 120 PHE H H 8.389 0.020 1
1503 120 120 PHE HA H 4.126 0.020 1
1504 120 120 PHE HB2 H 3.144 0.020 2
1505 120 120 PHE HB3 H 2.918 0.020 2
1506 120 120 PHE HD1 H 6.890 0.020 1
1507 120 120 PHE HD2 H 6.890 0.020 1
1508 120 120 PHE HE1 H 7.106 0.020 1
1509 120 120 PHE HE2 H 7.106 0.020 1
1510 120 120 PHE HZ H 7.051 0.020 1
1511 120 120 PHE C C 177.401 0.400 1
1512 120 120 PHE CA C 59.216 0.400 1
1513 120 120 PHE CB C 38.172 0.400 1
1514 120 120 PHE CD1 C 130.700 0.400 1
1515 120 120 PHE CD2 C 131.018 0.400 1
1516 120 120 PHE CE1 C 130.540 0.400 1
1517 120 120 PHE CE2 C 130.939 0.400 1
1518 120 120 PHE CZ C 129.468 0.400 1
1519 120 120 PHE N N 119.921 0.400 1
1520 121 121 MET H H 8.032 0.020 1
1521 121 121 MET HA H 3.883 0.020 1
1522 121 121 MET HB2 H 2.230 0.020 2
1523 121 121 MET HB3 H 1.991 0.020 2
1524 121 121 MET HG2 H 1.993 0.020 2
1525 121 121 MET HG3 H 2.682 0.020 2
1526 121 121 MET HE H 1.794 0.020 1
1527 121 121 MET C C 177.562 0.400 1
1528 121 121 MET CA C 58.343 0.400 1
1529 121 121 MET CB C 33.389 0.400 1
1530 121 121 MET CG C 31.864 0.400 1
1531 121 121 MET CE C 16.760 0.400 1
1532 121 121 MET N N 116.013 0.400 1
1533 122 122 GLN H H 7.748 0.020 1
1534 122 122 GLN HA H 4.163 0.020 1
1535 122 122 GLN HB2 H 2.129 0.020 2
1536 122 122 GLN HB3 H 2.132 0.020 2
1537 122 122 GLN HG2 H 2.423 0.020 2
1538 122 122 GLN HG3 H 2.498 0.020 2
1539 122 122 GLN HE21 H 7.474 0.020 2
1540 122 122 GLN HE22 H 6.823 0.020 2
1541 122 122 GLN C C 176.917 0.400 1
1542 122 122 GLN CA C 57.338 0.400 1
1543 122 122 GLN CB C 28.675 0.400 1
1544 122 122 GLN CG C 33.914 0.400 1
1545 122 122 GLN N N 117.857 0.400 1
1546 122 122 GLN NE2 N 111.480 0.400 1
1547 123 123 LYS H H 7.917 0.020 1
1548 123 123 LYS HA H 4.155 0.020 1
1549 123 123 LYS HB2 H 1.813 0.020 2
1550 123 123 LYS HB3 H 1.755 0.020 2
1551 123 123 LYS HG2 H 1.446 0.020 2
1552 123 123 LYS HG3 H 1.518 0.020 2
1553 123 123 LYS HD2 H 1.652 0.020 1
1554 123 123 LYS HD3 H 1.653 0.020 1
1555 123 123 LYS HE2 H 2.942 0.020 1
1556 123 123 LYS HE3 H 2.942 0.020 1
1557 123 123 LYS C C 177.091 0.400 1
1558 123 123 LYS CA C 57.476 0.400 1
1559 123 123 LYS CB C 32.765 0.400 1
1560 123 123 LYS CG C 24.906 0.400 1
1561 123 123 LYS CD C 29.286 0.400 1
1562 123 123 LYS CE C 41.780 0.400 1
1563 123 123 LYS N N 120.714 0.400 1
1564 124 124 ALA H H 8.229 0.020 1
1565 124 124 ALA HA H 4.261 0.020 1
1566 124 124 ALA HB H 1.365 0.020 1
1567 124 124 ALA C C 178.380 0.400 1
1568 124 124 ALA CA C 53.077 0.400 1
1569 124 124 ALA CB C 18.783 0.400 1
1570 124 124 ALA N N 124.736 0.400 1
1571 125 125 GLY H H 8.462 0.020 1
1572 125 125 GLY HA2 H 4.004 0.020 2
1573 125 125 GLY HA3 H 3.938 0.020 2
1574 125 125 GLY C C 174.300 0.400 1
1575 125 125 GLY CA C 45.256 0.400 1
1576 125 125 GLY N N 108.027 0.400 1
1577 126 126 SER H H 8.118 0.020 1
1578 126 126 SER HA H 4.437 0.020 1
1579 126 126 SER HB2 H 3.876 0.020 2
1580 126 126 SER HB3 H 3.917 0.020 2
1581 126 126 SER C C 174.560 0.400 1
1582 126 126 SER CA C 58.481 0.400 1
1583 126 126 SER CB C 63.853 0.400 1
1584 126 126 SER N N 115.513 0.400 1
1585 127 127 LEU H H 8.313 0.020 1
1586 127 127 LEU HA H 4.307 0.020 1
1587 127 127 LEU HB2 H 1.527 0.020 2
1588 127 127 LEU HB3 H 1.604 0.020 2
1589 127 127 LEU HG H 1.620 0.020 1
1590 127 127 LEU HD1 H 0.896 0.020 2
1591 127 127 LEU HD2 H 0.832 0.020 2
1592 127 127 LEU C C 177.265 0.400 1
1593 127 127 LEU CA C 55.188 0.400 1
1594 127 127 LEU CB C 42.090 0.400 1
1595 127 127 LEU CG C 26.770 0.400 1
1596 127 127 LEU CD1 C 25.005 0.400 1
1597 127 127 LEU CD2 C 23.250 0.400 1
1598 127 127 LEU N N 123.773 0.400 1
1599 128 128 GLU H H 8.289 0.020 1
1600 128 128 GLU HA H 4.139 0.020 1
1601 128 128 GLU HB2 H 1.830 0.020 2
1602 128 128 GLU HB3 H 1.895 0.020 2
1603 128 128 GLU HG2 H 2.178 0.020 2
1604 128 128 GLU HG3 H 2.112 0.020 2
1605 128 128 GLU CA C 56.679 0.400 1
1606 128 128 GLU CB C 29.785 0.400 1
1607 128 128 GLU CG C 36.010 0.400 1
1608 128 128 GLU N N 120.771 0.400 1
1609 129 129 HIS H H 8.166 0.020 1
1610 129 129 HIS HA H 4.406 0.020 1
1611 129 129 HIS HB2 H 3.000 0.020 1
1612 129 129 HIS HB3 H 3.000 0.020 1
1613 129 129 HIS C C 173.992 0.400 1
1614 130 130 HIS H H 7.935 0.020 1
1615 130 130 HIS HA H 4.591 0.020 1
1616 130 130 HIS HB2 H 3.000 0.020 1
1617 130 130 HIS HB3 H 3.000 0.020 1
1618 130 130 HIS CA C 57.372 0.400 1
1619 130 130 HIS CB C 30.713 0.400 1
1620 130 130 HIS N N 125.755 0.400 1
stop_
save_
save_RDC_list_1
_Saveframe_category residual_dipolar_couplings
loop_
_Sample_label
$sample_NC5_RDC
stop_
_Details .
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 599.520
_Text_data_format .
_Text_data .
loop_
_Residual_dipolar_coupling_ID
_Atom_one_residue_seq_code
_Atom_one_residue_label
_Atom_one_atom_name
_Atom_two_residue_seq_code
_Atom_two_residue_label
_Atom_two_atom_name
_Residual_dipolar_coupling_value
_Atom_one_mol_system_component_name
_Atom_two_mol_system_component_name
_Residual_dipolar_coupling_min_value
_Residual_dipolar_coupling_max_value
_Residual_dipolar_coupling_value_error
DHN 3 GLU H 3 GLU N -1.742 ? ? . . 2.500
DHN 4 LEU H 4 LEU N 0.463 ? ? . . 2.500
DHN 5 ILE H 5 ILE N 1.723 ? ? . . 2.500
DHN 6 LEU H 6 LEU N 1.106 ? ? . . 2.500
DHN 7 ILE H 7 ILE N -0.687 ? ? . . 2.500
DHN 8 ASN H 8 ASN N -1.462 ? ? . . 2.500
DHN 10 ASN H 10 ASN N -1.679 ? ? . . 2.500
DHN 12 ASP H 12 ASP N 12.544 ? ? . . 2.500
DHN 13 GLU H 13 GLU N 11.778 ? ? . . 2.500
DHN 14 LEU H 14 LEU N 10.457 ? ? . . 2.500
DHN 18 ILE H 18 ILE N 14.738 ? ? . . 2.500
DHN 19 LYS H 19 LYS N 16.812 ? ? . . 2.500
DHN 20 LYS H 20 LYS N 12.627 ? ? . . 2.500
DHN 21 GLU H 21 GLU N 12.472 ? ? . . 2.500
DHN 22 VAL H 22 VAL N 16.400 ? ? . . 2.500
DHN 23 GLU H 23 GLU N 9.742 ? ? . . 2.500
DHN 24 ASN H 24 ASN N 9.606 ? ? . . 2.500
DHN 25 GLN H 25 GLN N 12.271 ? ? . . 2.500
DHN 26 GLY H 26 GLY N 1.768 ? ? . . 2.500
DHN 27 TYR H 27 TYR N -7.535 ? ? . . 2.500
DHN 28 GLN H 28 GLN N -3.237 ? ? . . 2.500
DHN 29 VAL H 29 VAL N -2.911 ? ? . . 2.500
DHN 30 ARG H 30 ARG N 1.544 ? ? . . 2.500
DHN 31 ASP H 31 ASP N 0.136 ? ? . . 2.500
DHN 33 ASN H 33 ASN N 1.566 ? ? . . 2.500
DHN 34 ASP H 34 ASP N 15.490 ? ? . . 2.500
DHN 35 SER H 35 SER N 14.981 ? ? . . 2.500
DHN 36 ASP H 36 ASP N 2.910 ? ? . . 2.500
DHN 37 GLU H 37 GLU N 9.387 ? ? . . 2.500
DHN 38 LEU H 38 LEU N 14.407 ? ? . . 2.500
DHN 39 LYS H 39 LYS N 13.238 ? ? . . 2.500
DHN 41 GLU H 41 GLU N 15.204 ? ? . . 2.500
DHN 42 MET H 42 MET N 16.110 ? ? . . 2.500
DHN 43 LYS H 43 LYS N 11.570 ? ? . . 2.500
DHN 44 LYS H 44 LYS N 12.951 ? ? . . 2.500
DHN 45 LEU H 45 LEU N 16.662 ? ? . . 2.500
DHN 46 ALA H 46 ALA N 6.075 ? ? . . 2.500
DHN 47 GLU H 47 GLU N 7.127 ? ? . . 2.500
DHN 48 GLU H 48 GLU N 8.107 ? ? . . 2.500
DHN 51 PHE H 51 PHE N 7.203 ? ? . . 2.500
DHN 53 LYS H 53 LYS N 2.072 ? ? . . 2.500
DHN 55 LEU H 55 LEU N 1.771 ? ? . . 2.500
DHN 56 ILE H 56 ILE N 0.717 ? ? . . 2.500
DHN 57 ILE H 57 ILE N 0.241 ? ? . . 2.500
DHN 58 SER H 58 SER N -4.978 ? ? . . 2.500
DHN 59 ASN H 59 ASN N -4.717 ? ? . . 2.500
DHN 62 GLN H 62 GLN N 2.653 ? ? . . 2.500
DHN 63 LEU H 63 LEU N -6.195 ? ? . . 2.500
DHN 65 LYS H 65 LYS N 12.584 ? ? . . 2.500
DHN 66 GLU H 66 GLU N 8.290 ? ? . . 2.500
DHN 67 MET H 67 MET N 1.664 ? ? . . 2.500
DHN 68 LEU H 68 LEU N 9.737 ? ? . . 2.500
DHN 69 GLU H 69 GLU N 11.382 ? ? . . 2.500
DHN 71 ILE H 71 ILE N 5.974 ? ? . . 2.500
DHN 72 SER H 72 SER N 15.512 ? ? . . 2.500
DHN 73 LYS H 73 LYS N 10.967 ? ? . . 2.500
DHN 74 LEU H 74 LEU N 0.845 ? ? . . 2.500
DHN 75 GLY H 75 GLY N 12.192 ? ? . . 2.500
DHN 76 TYR H 76 TYR N 7.094 ? ? . . 2.500
DHN 78 VAL H 78 VAL N -2.689 ? ? . . 2.500
DHN 79 PHE H 79 PHE N 2.050 ? ? . . 2.500
DHN 80 LEU H 80 LEU N 0.665 ? ? . . 2.500
DHN 81 LEU H 81 LEU N -2.180 ? ? . . 2.500
DHN 82 LEU H 82 LEU N -0.192 ? ? . . 2.500
DHN 83 GLN H 83 GLN N -6.908 ? ? . . 2.500
DHN 85 GLN H 85 GLN N -2.103 ? ? . . 2.500
DHN 86 ASP H 86 ASP N -5.655 ? ? . . 2.500
DHN 87 GLU H 87 GLU N -6.771 ? ? . . 2.500
DHN 88 ASN H 88 ASN N 2.978 ? ? . . 2.500
DHN 90 LEU H 90 LEU N -8.346 ? ? . . 2.500
DHN 92 GLU H 92 GLU N 2.624 ? ? . . 2.500
DHN 93 PHE H 93 PHE N -7.255 ? ? . . 2.500
DHN 94 LYS H 94 LYS N -4.350 ? ? . . 2.500
DHN 95 ARG H 95 ARG N 6.537 ? ? . . 2.500
DHN 97 ILE H 97 ILE N -3.097 ? ? . . 2.500
DHN 98 GLU H 98 GLU N 2.565 ? ? . . 2.500
DHN 99 SER H 99 SER N 9.902 ? ? . . 2.500
DHN 100 GLN H 100 GLN N -4.696 ? ? . . 2.500
DHN 101 GLY H 101 GLY N 1.225 ? ? . . 2.500
DHN 102 TYR H 102 TYR N 12.798 ? ? . . 2.500
DHN 103 GLU H 103 GLU N 3.832 ? ? . . 2.500
DHN 104 VAL H 104 VAL N 0.739 ? ? . . 2.500
DHN 106 LYS H 106 LYS N 0.340 ? ? . . 2.500
DHN 107 VAL H 107 VAL N -2.275 ? ? . . 2.500
DHN 108 THR H 108 THR N 2.823 ? ? . . 2.500
DHN 109 ASP H 109 ASP N 4.454 ? ? . . 2.500
DHN 110 ASP H 110 ASP N 4.192 ? ? . . 2.500
DHN 111 GLU H 111 GLU N 3.630 ? ? . . 2.500
DHN 114 LEU H 114 LEU N -0.086 ? ? . . 2.500
DHN 117 VAL H 117 VAL N 5.025 ? ? . . 2.500
DHN 118 ARG H 118 ARG N 2.232 ? ? . . 2.500
DHN 119 GLU H 119 GLU N 8.386 ? ? . . 2.500
DHN 120 PHE H 120 PHE N 10.560 ? ? . . 2.500
DHN 121 MET H 121 MET N -0.358 ? ? . . 2.500
DHN 122 GLN H 122 GLN N 8.403 ? ? . . 2.500
DHN 123 LYS H 123 LYS N 8.957 ? ? . . 2.500
DHN 125 GLY H 125 GLY N 0.143 ? ? . . 2.500
DHN 127 LEU H 127 LEU N 0.067 ? ? . . 2.500
DHN 128 GLU H 128 GLU N -1.605 ? ? . . 2.500
DHN 130 HIS H 130 HIS N -0.934 ? ? . . 2.500
stop_
save_