data_16135
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Sequence-specific 1H, 15N, and 13C resonance assignments of the 23.7 kDa homodimeric toxin CcdB from Vibrio fischeri.
;
_BMRB_accession_number 16135
_BMRB_flat_file_name bmr16135.str
_Entry_type original
_Submission_date 2009-01-23
_Accession_date 2009-01-23
_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 Respondek Michal . .
2 Buts Lieven . .
3 Loris Remy . .
4 Zangger Klaus . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 511
"13C chemical shifts" 450
"15N chemical shifts" 98
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2010-04-16 update BMRB 'add related PDB ID'
2009-08-20 update BMRB 'added PubMed ID'
2009-06-05 update BMRB 'completed entry citation'
2009-04-14 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Sequence-specific 1H, 15N and 13C resonance assignments of the 23.7-kDa homodimeric toxin CcdB from Vibrio fischeri'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 19636967
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Respondek Michal . .
2 Buts Lieven . .
3 'De Jonge' Natalie . .
4 Haesaerts Sarah . .
5 Loris Remy . .
6 'Van Melderen' Laurence . .
7 Wyns Lode . .
8 Zangger Klaus . .
stop_
_Journal_abbreviation 'Biomol. NMR Assignments'
_Journal_name_full 'Biomolcular NMR Assignments'
_Journal_volume 3
_Journal_issue 1
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 145
_Page_last 147
_Year 2009
_Details .
loop_
_Keyword
CcdB
'chromosomal ccd operon'
'homodimeric protein'
'toxin-antitoxin systems'
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'CcdB homodimer'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'CcdB, chain 1' $CcdB
'CcdB, chain 2' $CcdB
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_CcdB
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common CcdB
_Name_variant .
_Abbreviation_common .
_Molecular_mass 11.87
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 105
_Mol_residue_sequence
;
MSQFTLYKNKDKSSAKTYPY
FVDVQSDLLDNLNTRLVIPL
TPIELLDKKAPSHLCPTIHI
DEGDFIMLTQQMTSVPVKIL
SEPVNELSTFRNEIIAAIDF
LITGI
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 SER 3 GLN 4 PHE 5 THR
6 LEU 7 TYR 8 LYS 9 ASN 10 LYS
11 ASP 12 LYS 13 SER 14 SER 15 ALA
16 LYS 17 THR 18 TYR 19 PRO 20 TYR
21 PHE 22 VAL 23 ASP 24 VAL 25 GLN
26 SER 27 ASP 28 LEU 29 LEU 30 ASP
31 ASN 32 LEU 33 ASN 34 THR 35 ARG
36 LEU 37 VAL 38 ILE 39 PRO 40 LEU
41 THR 42 PRO 43 ILE 44 GLU 45 LEU
46 LEU 47 ASP 48 LYS 49 LYS 50 ALA
51 PRO 52 SER 53 HIS 54 LEU 55 CYS
56 PRO 57 THR 58 ILE 59 HIS 60 ILE
61 ASP 62 GLU 63 GLY 64 ASP 65 PHE
66 ILE 67 MET 68 LEU 69 THR 70 GLN
71 GLN 72 MET 73 THR 74 SER 75 VAL
76 PRO 77 VAL 78 LYS 79 ILE 80 LEU
81 SER 82 GLU 83 PRO 84 VAL 85 ASN
86 GLU 87 LEU 88 SER 89 THR 90 PHE
91 ARG 92 ASN 93 GLU 94 ILE 95 ILE
96 ALA 97 ALA 98 ILE 99 ASP 100 PHE
101 LEU 102 ILE 103 THR 104 GLY 105 ILE
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-10-28
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
PDB 2KMT "Nmr Solution Structure Of Vibrio Fischeri Ccdb" 100.00 105 100.00 100.00 8.79e-69
PDB 3JRZ Ccdbvfi-Formii-Ph5.6 100.00 105 100.00 100.00 8.79e-69
PDB 3JSC Ccdbvfi-Formi-Ph7.0 100.00 105 100.00 100.00 8.79e-69
PDB 3TCJ "Ccdb Dimer From V. Fisheri In Complex With One C-terminal Domain Of F- Plasmid Ccda" 100.00 105 100.00 100.00 8.79e-69
PDB 4ELY Ccdbvfi:gyra14ec 100.00 105 100.00 100.00 8.79e-69
PDB 4ELZ Ccdbvfi:gyra14vfi 100.00 105 100.00 100.00 8.79e-69
GB AAO38253 "CcdB [Aliivibrio fischeri]" 100.00 105 100.00 100.00 8.79e-69
GB ACH63869 "CcdB [Vibrio fischeri MJ11]" 100.00 105 100.00 100.00 8.79e-69
GB EHN67942 "CcdB [Vibrio fischeri SR5]" 100.00 105 98.10 99.05 1.88e-67
REF WP_005424093 "plasmid maintenance protein CcdB [Aliivibrio fischeri]" 100.00 105 98.10 99.05 1.88e-67
REF WP_012535038 "plasmid maintenance protein CcdB [Aliivibrio fischeri]" 100.00 105 100.00 100.00 8.79e-69
REF WP_054776277 "plasmid maintenance protein CcdB [Aliivibrio fischeri]" 100.00 105 99.05 100.00 3.11e-68
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$CcdB 'Vibrio fischeri' 668 Bacteria . Vibrio fischeri
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
$CcdB 'recombinant technology' . Escherichia coli B462 pKK223-3
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
$CcdB 4-6 mg '[U-100% 13C; U-100% 15N]'
'sodium phosphate' 50 mM 'natural abundance'
'sodium azide' 0.02 % 'natural abundance'
D2O 10 % 'natural abundance'
H2O 90 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
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_NMRView
_Saveframe_category software
_Name NMRView
_Version 5.2.2
loop_
_Vendor
_Address
_Electronic_address
'Johnson, One Moon Scientific' . .
stop_
loop_
_Task
'chemical shift assignment'
'peak picking'
stop_
_Details .
save_
save_NMRDraw
_Saveframe_category software
_Name NMRDraw
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 600
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_HNCA_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_1
save_
save_3D_HNCACB_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_C(CO)NH_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D C(CO)NH'
_Sample_label $sample_1
save_
save_3D_H(CCO)NH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H(CCO)NH'
_Sample_label $sample_1
save_
save_3D_HNCO_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HCACO_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCACO'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
save_2D_1H-15N_HSQC_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_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
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
;
Carbon and nitrogen were referenced indirectly based on the proton referencing
and the ratio of gyromagnetic ratios. It was done automatically with the program
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
water C 13 protons ppm 0.0 internal indirect . . . .
water H 1 protons ppm 4.76 internal direct . . . 1.0
water N 15 protons Hz 2863.8 internal indirect . . . .
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_assignments_ccdB
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$NMRView
stop_
loop_
_Experiment_label
'3D HNCA'
'3D HNCACB'
'3D CBCA(CO)NH'
'3D C(CO)NH'
'3D H(CCO)NH'
'3D HNCO'
'3D HCACO'
'3D HCCH-TOCSY'
'2D 1H-13C HSQC'
'2D 1H-15N HSQC'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 'CcdB, chain 1'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 2 2 SER HA H 4.53 0.05 1
2 2 2 SER HB2 H 4.07 0.05 2
3 2 2 SER HB3 H 4.15 0.05 2
4 2 2 SER C C 171.57 0.1 1
5 2 2 SER CA C 56.71 0.1 1
6 2 2 SER CB C 62.87 0.1 1
7 3 3 GLN H H 10.14 0.05 1
8 3 3 GLN C C 177.06 0.1 1
9 3 3 GLN CA C 59.72 0.1 1
10 3 3 GLN CB C 27.24 0.1 1
11 3 3 GLN N N 127.63 0.5 1
12 4 4 PHE H H 9.48 0.05 1
13 4 4 PHE HA H 4.07 0.05 1
14 4 4 PHE HB2 H 3.08 0.05 2
15 4 4 PHE HB3 H 3.51 0.05 2
16 4 4 PHE HD1 H 7.15 0.05 3
17 4 4 PHE HE1 H 7.24 0.05 3
18 4 4 PHE C C 174.75 0.1 1
19 4 4 PHE CA C 59.50 0.1 1
20 4 4 PHE CB C 35.70 0.1 1
21 4 4 PHE CD1 C 129.54 0.1 3
22 4 4 PHE CE1 C 130.83 0.1 3
23 4 4 PHE N N 118.99 0.5 1
24 5 5 THR H H 8.58 0.05 1
25 5 5 THR HA H 4.31 0.05 1
26 5 5 THR HB H 4.24 0.05 1
27 5 5 THR HG2 H 0.77 0.05 1
28 5 5 THR C C 170.81 0.1 1
29 5 5 THR CA C 65.36 0.1 1
30 5 5 THR CB C 68.32 0.1 1
31 5 5 THR CG2 C 22.29 0.1 1
32 5 5 THR N N 120.47 0.5 1
33 6 6 LEU H H 8.38 0.05 1
34 6 6 LEU HA H 4.85 0.05 1
35 6 6 LEU HB2 H 1.57 0.05 9
36 6 6 LEU HB3 H 1.57 0.05 9
37 6 6 LEU HD1 H 0.53 0.05 9
38 6 6 LEU HD2 H 0.01 0.05 9
39 6 6 LEU C C 174.24 0.1 1
40 6 6 LEU CA C 53.06 0.1 1
41 6 6 LEU CB C 45.64 0.1 9
42 6 6 LEU CD1 C 26.24 0.1 9
43 6 6 LEU CD2 C 26.11 0.1 9
44 6 6 LEU CG C 26.04 0.1 1
45 6 6 LEU N N 128.02 0.5 1
46 7 7 TYR H H 9.56 0.05 1
47 7 7 TYR HA H 5.17 0.05 1
48 7 7 TYR HB2 H 2.56 0.05 2
49 7 7 TYR HB3 H 3.35 0.05 2
50 7 7 TYR C C 176.05 0.1 1
51 7 7 TYR CA C 57.28 0.1 1
52 7 7 TYR CB C 41.92 0.1 1
53 7 7 TYR N N 125.34 0.5 1
54 8 8 LYS H H 8.75 0.05 1
55 8 8 LYS HA H 4.40 0.05 1
56 8 8 LYS HB2 H 1.90 0.05 2
57 8 8 LYS HB3 H 1.90 0.05 2
58 8 8 LYS HD2 H 1.72 0.05 2
59 8 8 LYS HD3 H 1.72 0.05 2
60 8 8 LYS HE2 H 3.05 0.05 2
61 8 8 LYS HE3 H 3.05 0.05 2
62 8 8 LYS HG2 H 1.32 0.05 2
63 8 8 LYS C C 175.70 0.1 1
64 8 8 LYS CA C 56.78 0.1 1
65 8 8 LYS CB C 34.04 0.1 1
66 8 8 LYS CD C 29.54 0.1 1
67 8 8 LYS CG C 25.79 0.1 1
68 8 8 LYS N N 121.67 0.5 1
69 9 9 ASN H H 7.81 0.05 1
70 9 9 ASN HA H 4.61 0.05 1
71 9 9 ASN HB2 H 2.82 0.05 2
72 9 9 ASN HB3 H 2.82 0.05 2
73 9 9 ASN C C 175.64 0.1 1
74 9 9 ASN CA C 52.30 0.1 1
75 9 9 ASN CB C 37.69 0.1 1
76 9 9 ASN N N 123.53 0.5 1
77 10 10 LYS H H 8.80 0.05 1
78 10 10 LYS HA H 4.20 0.05 1
79 10 10 LYS HB2 H 2.11 0.05 2
80 10 10 LYS HB3 H 2.11 0.05 2
81 10 10 LYS HD2 H 1.74 0.05 2
82 10 10 LYS HD3 H 1.74 0.05 2
83 10 10 LYS HE2 H 3.12 0.05 2
84 10 10 LYS HE3 H 3.12 0.05 2
85 10 10 LYS HG2 H 1.66 0.05 2
86 10 10 LYS C C 176.54 0.1 1
87 10 10 LYS CA C 55.61 0.1 1
88 10 10 LYS CB C 31.18 0.1 1
89 10 10 LYS CD C 30.19 0.1 1
90 10 10 LYS CE C 41.40 0.1 1
91 10 10 LYS CG C 24.03 0.1 1
92 10 10 LYS N N 126.10 0.5 1
93 11 11 ASP H H 8.07 0.05 1
94 11 11 ASP HA H 4.62 0.05 1
95 11 11 ASP HB2 H 2.74 0.05 2
96 11 11 ASP HB3 H 3.29 0.05 2
97 11 11 ASP C C 175.80 0.1 1
98 11 11 ASP CA C 53.40 0.1 1
99 11 11 ASP CB C 41.12 0.1 1
100 11 11 ASP N N 121.49 0.5 1
101 12 12 LYS H H 8.64 0.05 1
102 12 12 LYS HA H 3.97 0.05 1
103 12 12 LYS HB2 H 1.88 0.05 2
104 12 12 LYS HB3 H 1.88 0.05 2
105 12 12 LYS HD2 H 1.70 0.05 2
106 12 12 LYS HD3 H 1.70 0.05 2
107 12 12 LYS HE2 H 3.15 0.05 2
108 12 12 LYS HE3 H 3.15 0.05 2
109 12 12 LYS HG2 H 1.51 0.05 2
110 12 12 LYS C C 178.60 0.1 1
111 12 12 LYS CA C 58.99 0.1 1
112 12 12 LYS CB C 32.28 0.1 1
113 12 12 LYS CD C 30.48 0.1 1
114 12 12 LYS CE C 41.72 0.1 1
115 12 12 LYS CG C 24.94 0.1 1
116 12 12 LYS N N 126.69 0.5 1
117 13 13 SER H H 8.46 0.05 1
118 13 13 SER HA H 4.36 0.05 1
119 13 13 SER HB2 H 3.99 0.05 2
120 13 13 SER HB3 H 3.99 0.05 2
121 13 13 SER C C 175.63 0.1 1
122 13 13 SER CA C 60.84 0.1 1
123 13 13 SER CB C 62.72 0.1 1
124 13 13 SER N N 113.60 0.5 1
125 14 14 SER H H 7.75 0.05 1
126 14 14 SER HA H 4.72 0.05 1
127 14 14 SER HB2 H 3.86 0.05 2
128 14 14 SER HB3 H 4.17 0.05 2
129 14 14 SER C C 175.77 0.1 1
130 14 14 SER CA C 58.30 0.1 1
131 14 14 SER CB C 64.78 0.1 1
132 14 14 SER N N 114.05 0.5 1
133 15 15 ALA H H 7.89 0.05 1
134 15 15 ALA HA H 3.85 0.05 1
135 15 15 ALA HB H 1.56 0.05 1
136 15 15 ALA C C 177.94 0.1 1
137 15 15 ALA CA C 54.42 0.1 1
138 15 15 ALA CB C 18.69 0.1 1
139 15 15 ALA N N 125.45 0.5 1
140 16 16 LYS H H 7.73 0.05 1
141 16 16 LYS HA H 3.95 0.05 1
142 16 16 LYS HB2 H 1.79 0.05 2
143 16 16 LYS HB3 H 1.79 0.05 2
144 16 16 LYS HD2 H 1.71 0.05 2
145 16 16 LYS HD3 H 1.71 0.05 2
146 16 16 LYS HE2 H 2.98 0.05 2
147 16 16 LYS HE3 H 2.98 0.05 2
148 16 16 LYS HG2 H 1.40 0.05 2
149 16 16 LYS C C 177.49 0.1 1
150 16 16 LYS CA C 58.54 0.1 1
151 16 16 LYS CB C 31.96 0.1 1
152 16 16 LYS CD C 28.94 0.1 1
153 16 16 LYS CE C 41.81 0.1 1
154 16 16 LYS CG C 24.95 0.1 1
155 16 16 LYS N N 115.12 0.5 1
156 17 17 THR H H 7.11 0.05 1
157 17 17 THR HA H 3.93 0.05 1
158 17 17 THR HB H 3.49 0.05 1
159 17 17 THR HG2 H 0.63 0.05 1
160 17 17 THR C C 173.51 0.1 1
161 17 17 THR CA C 64.26 0.1 1
162 17 17 THR CB C 69.28 0.1 1
163 17 17 THR CG2 C 21.91 0.1 1
164 17 17 THR N N 111.34 0.5 1
165 18 18 TYR H H 7.98 0.05 1
166 18 18 TYR HA H 6.12 0.05 1
167 18 18 TYR HB2 H 2.76 0.05 2
168 18 18 TYR HB3 H 2.76 0.05 2
169 18 18 TYR HD1 H 7.12 0.05 3
170 18 18 TYR HE1 H 6.51 0.05 3
171 18 18 TYR C C 172.79 0.1 1
172 18 18 TYR CA C 51.35 0.1 1
173 18 18 TYR CB C 37.96 0.1 1
174 18 18 TYR CD1 C 133.15 0.1 3
175 18 18 TYR CE1 C 117.52 0.1 3
176 18 18 TYR N N 117.52 0.5 1
177 19 19 PRO HA H 4.39 0.05 1
178 19 19 PRO HG2 H 2.27 0.05 2
179 19 19 PRO C C 176.82 0.1 1
180 19 19 PRO CA C 64.99 0.1 1
181 19 19 PRO CB C 31.83 0.1 1
182 19 19 PRO CG C 28.07 0.1 1
183 20 20 TYR H H 6.76 0.05 1
184 20 20 TYR HA H 5.37 0.05 1
185 20 20 TYR HB2 H 2.91 0.05 2
186 20 20 TYR HB3 H 2.91 0.05 2
187 20 20 TYR HD1 H 6.33 0.05 3
188 20 20 TYR HE1 H 6.80 0.05 3
189 20 20 TYR C C 173.21 0.1 1
190 20 20 TYR CA C 55.06 0.1 1
191 20 20 TYR CB C 45.47 0.1 1
192 20 20 TYR CD1 C 132.43 0.1 3
193 20 20 TYR CE1 C 117.96 0.1 3
194 20 20 TYR N N 110.26 0.5 1
195 21 21 PHE H H 9.00 0.05 1
196 21 21 PHE HA H 5.33 0.05 1
197 21 21 PHE HB2 H 2.58 0.05 2
198 21 21 PHE HB3 H 2.89 0.05 2
199 21 21 PHE HD1 H 6.77 0.05 3
200 21 21 PHE HE1 H 7.12 0.05 3
201 21 21 PHE C C 174.86 0.1 1
202 21 21 PHE CA C 55.21 0.1 1
203 21 21 PHE CB C 43.55 0.1 1
204 21 21 PHE CD1 C 130.58 0.1 3
205 21 21 PHE CE1 C 130.58 0.1 3
206 21 21 PHE N N 115.45 0.5 1
207 22 22 VAL H H 9.23 0.05 1
208 22 22 VAL HA H 5.25 0.05 1
209 22 22 VAL HB H 1.88 0.05 1
210 22 22 VAL HG1 H 0.92 0.05 2
211 22 22 VAL HG2 H 1.03 0.05 2
212 22 22 VAL C C 174.30 0.1 1
213 22 22 VAL CA C 58.80 0.1 1
214 22 22 VAL CB C 34.82 0.1 1
215 22 22 VAL CG1 C 22.29 0.1 2
216 22 22 VAL CG2 C 20.09 0.1 2
217 22 22 VAL N N 121.34 0.5 1
218 23 23 ASP H H 8.23 0.05 1
219 23 23 ASP HA H 4.92 0.05 1
220 23 23 ASP HB2 H 2.57 0.05 2
221 23 23 ASP HB3 H 2.57 0.05 2
222 23 23 ASP C C 177.57 0.1 1
223 23 23 ASP CA C 53.40 0.1 1
224 23 23 ASP CB C 41.93 0.1 1
225 23 23 ASP N N 128.09 0.5 1
226 24 24 VAL H H 8.93 0.05 1
227 24 24 VAL HA H 4.52 0.05 1
228 24 24 VAL HB H 2.53 0.05 1
229 24 24 VAL HG1 H 0.96 0.05 2
230 24 24 VAL HG2 H 0.65 0.05 2
231 24 24 VAL C C 174.48 0.1 1
232 24 24 VAL CA C 60.44 0.1 1
233 24 24 VAL CB C 31.41 0.1 1
234 24 24 VAL CG1 C 22.54 0.1 2
235 24 24 VAL CG2 C 18.36 0.1 2
236 24 24 VAL N N 120.83 0.5 1
237 25 25 GLN H H 8.97 0.05 1
238 25 25 GLN HA H 4.18 0.05 1
239 25 25 GLN HB2 H 2.12 0.05 2
240 25 25 GLN HB3 H 2.12 0.05 2
241 25 25 GLN C C 175.04 0.1 1
242 25 25 GLN CA C 56.45 0.1 1
243 25 25 GLN CB C 32.22 0.1 1
244 25 25 GLN CG C 35.31 0.1 1
245 25 25 GLN N N 127.01 0.5 1
246 26 26 SER H H 8.58 0.05 1
247 26 26 SER HA H 3.68 0.05 1
248 26 26 SER HB2 H 3.32 0.05 2
249 26 26 SER HB3 H 3.58 0.05 2
250 26 26 SER C C 177.79 0.1 1
251 26 26 SER CA C 59.20 0.1 1
252 26 26 SER CB C 63.87 0.1 1
253 26 26 SER N N 117.28 0.5 1
254 27 27 ASP H H 8.78 0.05 1
255 27 27 ASP HA H 4.49 0.05 1
256 27 27 ASP HB2 H 2.48 0.05 2
257 27 27 ASP HB3 H 2.86 0.05 2
258 27 27 ASP C C 177.20 0.1 1
259 27 27 ASP CA C 57.31 0.1 1
260 27 27 ASP CB C 40.77 0.1 1
261 27 27 ASP N N 129.78 0.5 1
262 28 28 LEU H H 8.07 0.05 1
263 28 28 LEU HA H 4.22 0.05 1
264 28 28 LEU HB2 H 1.60 0.05 2
265 28 28 LEU HB3 H 1.60 0.05 2
266 28 28 LEU HD1 H 0.89 0.05 2
267 28 28 LEU HD2 H 0.94 0.05 2
268 28 28 LEU C C 178.09 0.1 1
269 28 28 LEU CA C 56.57 0.1 1
270 28 28 LEU CB C 41.43 0.1 1
271 28 28 LEU CD1 C 25.50 0.1 2
272 28 28 LEU CD2 C 23.88 0.1 2
273 28 28 LEU N N 119.16 0.5 1
274 29 29 LEU H H 7.29 0.05 1
275 29 29 LEU HA H 4.71 0.05 1
276 29 29 LEU HB2 H 1.59 0.05 2
277 29 29 LEU HB3 H 1.59 0.05 2
278 29 29 LEU HD2 H 0.84 0.05 2
279 29 29 LEU HG H 0.86 0.05 1
280 29 29 LEU C C 175.83 0.1 1
281 29 29 LEU CA C 53.14 0.1 1
282 29 29 LEU CB C 40.57 0.1 1
283 29 29 LEU CD1 C 23.61 0.1 2
284 29 29 LEU CD2 C 23.72 0.1 2
285 29 29 LEU CG C 27.22 0.1 1
286 29 29 LEU N N 119.96 0.5 1
287 30 30 ASP H H 7.43 0.05 1
288 30 30 ASP HA H 4.50 0.05 1
289 30 30 ASP HB2 H 2.84 0.05 2
290 30 30 ASP HB3 H 2.84 0.05 2
291 30 30 ASP C C 176.88 0.1 1
292 30 30 ASP CA C 55.29 0.1 1
293 30 30 ASP CB C 40.53 0.1 1
294 30 30 ASP N N 119.03 0.5 1
295 31 31 ASN H H 8.36 0.05 1
296 31 31 ASN HA H 4.61 0.05 1
297 31 31 ASN HB2 H 2.94 0.05 2
298 31 31 ASN HB3 H 2.94 0.05 2
299 31 31 ASN HD21 H 6.72 0.05 2
300 31 31 ASN HD22 H 7.61 0.05 2
301 31 31 ASN C C 176.41 0.1 1
302 31 31 ASN CA C 53.58 0.1 1
303 31 31 ASN CB C 37.79 0.1 1
304 31 31 ASN CG C 177.32 0.1 1
305 31 31 ASN N N 115.51 0.5 1
306 31 31 ASN ND2 N 112.20 0.5 1
307 32 32 LEU H H 7.90 0.05 1
308 32 32 LEU HA H 4.45 0.05 9
309 32 32 LEU HB2 H 2.03 0.05 9
310 32 32 LEU HB3 H 2.03 0.05 9
311 32 32 LEU HD2 H 0.87 0.05 2
312 32 32 LEU C C 178.02 0.1 1
313 32 32 LEU CA C 55.02 0.1 1
314 32 32 LEU CB C 42.70 0.1 1
315 32 32 LEU N N 119.87 0.5 1
316 33 33 ASN HA H 4.78 0.05 1
317 33 33 ASN HB2 H 3.08 0.05 2
318 33 33 ASN HB3 H 2.97 0.05 2
319 33 33 ASN HD21 H 6.92 0.05 2
320 33 33 ASN HD22 H 7.60 0.05 2
321 33 33 ASN C C 174.88 0.1 1
322 33 33 ASN CA C 53.16 0.1 1
323 33 33 ASN CB C 38.00 0.1 1
324 33 33 ASN CG C 176.92 0.1 1
325 33 33 ASN ND2 N 111.80 0.5 1
326 34 34 THR H H 7.19 0.05 1
327 34 34 THR HA H 5.18 0.05 1
328 34 34 THR HB H 4.08 0.05 1
329 34 34 THR HG2 H 0.94 0.05 1
330 34 34 THR C C 174.83 0.1 1
331 34 34 THR CA C 58.88 0.1 1
332 34 34 THR CB C 72.36 0.1 1
333 34 34 THR CG2 C 21.29 0.1 1
334 34 34 THR N N 109.68 0.5 1
335 35 35 ARG H H 9.06 0.05 1
336 35 35 ARG HA H 4.41 0.05 1
337 35 35 ARG HB2 H 1.48 0.05 9
338 35 35 ARG HB3 H 1.48 0.05 9
339 35 35 ARG C C 174.51 0.1 1
340 35 35 ARG CA C 52.91 0.1 1
341 35 35 ARG CB C 32.92 0.1 1
342 35 35 ARG CD C 46.66 0.1 1
343 35 35 ARG N N 118.92 0.5 1
344 36 36 LEU H H 6.72 0.05 1
345 36 36 LEU HA H 4.68 0.05 1
346 36 36 LEU HB2 H 1.54 0.05 2
347 36 36 LEU HB3 H 1.54 0.05 2
348 36 36 LEU HD1 H 0.85 0.05 2
349 36 36 LEU HG H 1.42 0.05 9
350 36 36 LEU C C 174.69 0.1 1
351 36 36 LEU CA C 54.47 0.1 1
352 36 36 LEU CB C 43.79 0.1 1
353 36 36 LEU CD1 C 24.34 0.1 2
354 36 36 LEU CD2 C 24.37 0.1 2
355 36 36 LEU CG C 27.00 0.1 9
356 36 36 LEU N N 123.68 0.5 1
357 37 37 VAL H H 8.88 0.05 1
358 37 37 VAL HA H 5.79 0.05 1
359 37 37 VAL HB H 1.86 0.05 1
360 37 37 VAL HG1 H 0.61 0.05 2
361 37 37 VAL HG2 H 0.40 0.05 2
362 37 37 VAL C C 174.83 0.1 1
363 37 37 VAL CA C 57.22 0.1 1
364 37 37 VAL CB C 36.81 0.1 1
365 37 37 VAL CG1 C 21.47 0.1 2
366 37 37 VAL CG2 C 18.87 0.1 2
367 37 37 VAL N N 116.20 0.5 1
368 38 38 ILE H H 8.63 0.05 1
369 38 38 ILE C C 174.69 0.1 1
370 38 38 ILE CA C 57.92 0.1 1
371 38 38 ILE N N 117.43 0.5 1
372 39 39 PRO HA H 5.01 0.05 1
373 39 39 PRO HB2 H 1.83 0.05 2
374 39 39 PRO HB3 H 1.83 0.05 2
375 39 39 PRO HG2 H 1.64 0.05 2
376 39 39 PRO C C 174.79 0.1 1
377 39 39 PRO CA C 62.48 0.1 1
378 39 39 PRO CB C 33.04 0.1 1
379 39 39 PRO CD C 51.56 0.1 1
380 39 39 PRO CG C 27.28 0.1 1
381 40 40 LEU H H 8.15 0.05 1
382 40 40 LEU HA H 5.32 0.05 1
383 40 40 LEU HB2 H 1.42 0.05 2
384 40 40 LEU HB3 H 1.42 0.05 2
385 40 40 LEU HD1 H 0.49 0.05 2
386 40 40 LEU HG H 1.43 0.05 1
387 40 40 LEU C C 175.59 0.1 1
388 40 40 LEU CA C 53.79 0.1 1
389 40 40 LEU CB C 44.45 0.1 1
390 40 40 LEU CD1 C 25.55 0.1 2
391 40 40 LEU CD2 C 25.61 0.1 2
392 40 40 LEU CG C 29.47 0.1 1
393 40 40 LEU N N 119.88 0.5 1
394 41 41 THR H H 8.60 0.05 1
395 41 41 THR HA H 5.89 0.05 1
396 41 41 THR HB H 4.10 0.05 1
397 41 41 THR HG2 H 1.33 0.05 1
398 41 41 THR C C 171.87 0.1 1
399 41 41 THR CA C 57.64 0.1 1
400 41 41 THR CB C 74.94 0.1 1
401 41 41 THR CG2 C 15.70 0.1 1
402 41 41 THR N N 113.36 0.5 1
403 42 42 PRO HA H 4.38 0.05 1
404 42 42 PRO HB2 H 2.55 0.05 2
405 42 42 PRO HB3 H 2.55 0.05 2
406 42 42 PRO HG2 H 2.03 0.05 2
407 42 42 PRO C C 177.70 0.1 1
408 42 42 PRO CA C 63.39 0.1 1
409 42 42 PRO CB C 32.60 0.1 1
410 42 42 PRO CG C 28.63 0.1 1
411 43 43 ILE H H 7.66 0.05 1
412 43 43 ILE HA H 3.85 0.05 1
413 43 43 ILE HB H 1.48 0.05 1
414 43 43 ILE HD1 H 0.87 0.05 1
415 43 43 ILE HG12 H 1.44 0.05 2
416 43 43 ILE HG13 H 1.44 0.05 2
417 43 43 ILE HG2 H 0.90 0.05 1
418 43 43 ILE C C 176.95 0.1 1
419 43 43 ILE CA C 64.69 0.1 1
420 43 43 ILE CB C 38.86 0.1 1
421 43 43 ILE CD1 C 14.67 0.1 1
422 43 43 ILE CG1 C 29.05 0.1 1
423 43 43 ILE CG2 C 17.07 0.1 1
424 43 43 ILE N N 121.78 0.5 1
425 44 44 GLU H H 9.15 0.05 1
426 44 44 GLU HA H 4.20 0.05 1
427 44 44 GLU HB2 H 2.06 0.05 2
428 44 44 GLU HB3 H 2.06 0.05 2
429 44 44 GLU HG2 H 2.28 0.05 2
430 44 44 GLU C C 177.16 0.1 1
431 44 44 GLU CA C 58.42 0.1 1
432 44 44 GLU CB C 28.72 0.1 1
433 44 44 GLU CG C 36.26 0.1 1
434 44 44 GLU N N 119.81 0.5 1
435 45 45 LEU H H 7.85 0.05 1
436 45 45 LEU HA H 4.44 0.05 1
437 45 45 LEU HB2 H 1.88 0.05 2
438 45 45 LEU HB3 H 1.88 0.05 2
439 45 45 LEU HD1 H 0.86 0.05 2
440 45 45 LEU HG H 1.05 0.05 1
441 45 45 LEU C C 177.16 0.1 1
442 45 45 LEU CA C 51.06 0.1 1
443 45 45 LEU CB C 41.03 0.1 1
444 45 45 LEU CD1 C 22.54 0.1 2
445 45 45 LEU CD2 C 22.53 0.1 2
446 45 45 LEU CG C 25.56 0.1 1
447 45 45 LEU N N 118.03 0.5 1
448 46 46 LEU H H 7.32 0.05 1
449 46 46 LEU HA H 4.30 0.05 1
450 46 46 LEU HB2 H 1.62 0.05 2
451 46 46 LEU HB3 H 1.75 0.05 2
452 46 46 LEU HD1 H 0.97 0.05 2
453 46 46 LEU C C 176.27 0.1 1
454 46 46 LEU CA C 55.65 0.1 1
455 46 46 LEU CB C 42.85 0.1 1
456 46 46 LEU CD1 C 25.01 0.1 2
457 46 46 LEU CD2 C 24.99 0.1 2
458 46 46 LEU N N 121.65 0.5 1
459 47 47 ASP H H 8.51 0.05 1
460 47 47 ASP HA H 4.61 0.05 1
461 47 47 ASP HB2 H 2.74 0.05 2
462 47 47 ASP HB3 H 2.74 0.05 2
463 47 47 ASP C C 176.21 0.1 1
464 47 47 ASP CA C 54.16 0.1 1
465 47 47 ASP CB C 41.03 0.1 1
466 47 47 ASP N N 124.07 0.5 1
467 48 48 LYS H H 7.94 0.05 1
468 48 48 LYS HA H 4.30 0.05 1
469 48 48 LYS HB2 H 1.73 0.05 2
470 48 48 LYS HB3 H 1.73 0.05 2
471 48 48 LYS HD2 H 1.71 0.05 2
472 48 48 LYS HD3 H 1.71 0.05 2
473 48 48 LYS HE2 H 3.04 0.05 2
474 48 48 LYS HE3 H 3.04 0.05 2
475 48 48 LYS HG2 H 1.45 0.05 2
476 48 48 LYS C C 175.98 0.1 1
477 48 48 LYS CA C 55.13 0.1 1
478 48 48 LYS CB C 33.03 0.1 1
479 48 48 LYS CD C 28.81 0.1 1
480 48 48 LYS CE C 41.81 0.1 1
481 48 48 LYS CG C 24.85 0.1 1
482 48 48 LYS N N 120.51 0.5 1
483 49 49 LYS H H 8.36 0.05 1
484 49 49 LYS HA H 4.23 0.05 1
485 49 49 LYS HB2 H 1.75 0.05 2
486 49 49 LYS HB3 H 1.75 0.05 2
487 49 49 LYS HD2 H 1.70 0.05 2
488 49 49 LYS HD3 H 1.70 0.05 2
489 49 49 LYS HE2 H 3.00 0.05 2
490 49 49 LYS HE3 H 3.00 0.05 2
491 49 49 LYS HG2 H 1.44 0.05 2
492 49 49 LYS C C 176.31 0.1 1
493 49 49 LYS CA C 56.84 0.1 1
494 49 49 LYS CB C 32.79 0.1 1
495 49 49 LYS CD C 29.01 0.1 1
496 49 49 LYS CE C 41.92 0.1 1
497 49 49 LYS CG C 24.95 0.1 1
498 49 49 LYS N N 121.00 0.5 1
499 50 50 ALA H H 8.19 0.05 1
500 50 50 ALA HA H 4.68 0.05 1
501 50 50 ALA HB H 1.42 0.05 1
502 50 50 ALA C C 174.98 0.1 1
503 50 50 ALA CA C 49.82 0.1 1
504 50 50 ALA CB C 18.85 0.1 1
505 50 50 ALA N N 126.41 0.5 1
506 51 51 PRO C C 178.07 0.1 9
507 51 51 PRO CA C 62.92 0.1 9
508 51 51 PRO CB C 31.81 0.1 9
509 51 51 PRO CD C 50.49 0.1 9
510 51 51 PRO CG C 27.93 0.1 9
511 52 52 SER H H 8.72 0.05 9
512 52 52 SER CA C 60.63 0.1 9
513 52 52 SER N N 121.31 0.5 9
514 53 53 HIS HA H 4.20 0.05 1
515 53 53 HIS HB2 H 2.49 0.05 9
516 53 53 HIS HB3 H 2.65 0.05 9
517 53 53 HIS HD2 H 6.29 0.05 1
518 53 53 HIS HE1 H 8.10 0.05 1
519 53 53 HIS C C 175.02 0.1 1
520 53 53 HIS CA C 57.02 0.1 1
521 53 53 HIS CB C 28.65 0.1 1
522 53 53 HIS CD2 C 118.35 0.1 1
523 53 53 HIS CE1 C 137.20 0.1 1
524 54 54 LEU H H 7.13 0.05 1
525 54 54 LEU HA H 4.56 0.05 1
526 54 54 LEU HB2 H 2.19 0.05 2
527 54 54 LEU HB3 H 2.19 0.05 2
528 54 54 LEU HD1 H 1.10 0.05 9
529 54 54 LEU HG H 1.53 0.05 9
530 54 54 LEU C C 175.33 0.1 1
531 54 54 LEU CA C 55.90 0.1 1
532 54 54 LEU CB C 43.97 0.1 1
533 54 54 LEU CD1 C 24.78 0.1 9
534 54 54 LEU CD2 C 24.78 0.1 9
535 54 54 LEU CG C 26.77 0.1 9
536 54 54 LEU N N 115.57 0.5 1
537 55 55 CYS H H 7.59 0.05 1
538 55 55 CYS C C 171.27 0.1 1
539 55 55 CYS CA C 55.18 0.1 1
540 55 55 CYS CB C 29.93 0.1 1
541 55 55 CYS N N 113.92 0.5 1
542 56 56 PRO HA H 4.44 0.05 1
543 56 56 PRO HB2 H 2.40 0.05 9
544 56 56 PRO HB3 H 2.40 0.05 9
545 56 56 PRO HD2 H 3.57 0.05 2
546 56 56 PRO HD3 H 3.98 0.05 2
547 56 56 PRO HG2 H 1.90 0.05 2
548 56 56 PRO C C 175.26 0.1 1
549 56 56 PRO CA C 63.22 0.1 1
550 56 56 PRO CB C 32.23 0.1 1
551 56 56 PRO CD C 50.46 0.1 1
552 56 56 PRO CG C 27.23 0.1 1
553 57 57 THR H H 8.22 0.05 1
554 57 57 THR HA H 4.80 0.05 1
555 57 57 THR HB H 4.00 0.05 1
556 57 57 THR HG2 H 1.02 0.05 1
557 57 57 THR C C 173.98 0.1 1
558 57 57 THR CA C 61.97 0.1 1
559 57 57 THR CB C 69.35 0.1 1
560 57 57 THR CG2 C 21.74 0.1 1
561 57 57 THR N N 116.57 0.5 1
562 58 58 ILE H H 9.26 0.05 1
563 58 58 ILE HA H 3.98 0.05 1
564 58 58 ILE HB H 1.55 0.05 1
565 58 58 ILE HD1 H 0.31 0.05 1
566 58 58 ILE HG12 H 1.08 0.05 2
567 58 58 ILE HG13 H 1.08 0.05 2
568 58 58 ILE HG2 H 0.34 0.05 1
569 58 58 ILE C C 173.65 0.1 1
570 58 58 ILE CA C 58.13 0.1 1
571 58 58 ILE CB C 39.81 0.1 1
572 58 58 ILE CD1 C 11.00 0.1 1
573 58 58 ILE CG1 C 25.24 0.1 1
574 58 58 ILE CG2 C 19.13 0.1 1
575 58 58 ILE N N 125.58 0.5 1
576 59 59 HIS H H 7.74 0.05 1
577 59 59 HIS HA H 5.34 0.05 1
578 59 59 HIS HB2 H 3.19 0.05 2
579 59 59 HIS HB3 H 3.29 0.05 2
580 59 59 HIS HD2 H 7.22 0.05 1
581 59 59 HIS HE1 H 8.52 0.05 1
582 59 59 HIS C C 173.49 0.1 1
583 59 59 HIS CA C 54.65 0.1 1
584 59 59 HIS CB C 29.30 0.1 1
585 59 59 HIS CD2 C 120.55 0.1 1
586 59 59 HIS CE1 C 136.04 0.1 1
587 59 59 HIS N N 125.31 0.5 1
588 60 60 ILE H H 8.42 0.05 1
589 60 60 ILE HA H 4.74 0.05 1
590 60 60 ILE HB H 2.11 0.05 1
591 60 60 ILE HD1 H 0.31 0.05 1
592 60 60 ILE HG12 H 1.25 0.05 2
593 60 60 ILE HG13 H 1.25 0.05 2
594 60 60 ILE HG2 H 0.78 0.05 1
595 60 60 ILE C C 176.63 0.1 1
596 60 60 ILE CA C 59.25 0.1 1
597 60 60 ILE CB C 42.40 0.1 1
598 60 60 ILE CD1 C 13.27 0.1 1
599 60 60 ILE CG1 C 25.92 0.1 1
600 60 60 ILE CG2 C 18.14 0.1 1
601 60 60 ILE N N 120.43 0.5 1
602 61 61 ASP H H 8.67 0.05 1
603 61 61 ASP HA H 4.17 0.05 1
604 61 61 ASP HB2 H 2.60 0.05 2
605 61 61 ASP HB3 H 2.60 0.05 2
606 61 61 ASP C C 178.02 0.1 1
607 61 61 ASP CA C 58.07 0.1 1
608 61 61 ASP CB C 39.77 0.1 1
609 61 61 ASP N N 122.68 0.5 1
610 62 62 GLU H H 8.91 0.05 1
611 62 62 GLU HA H 4.10 0.05 1
612 62 62 GLU HB2 H 2.04 0.05 2
613 62 62 GLU HB3 H 2.04 0.05 2
614 62 62 GLU HG2 H 2.19 0.05 2
615 62 62 GLU C C 176.04 0.1 1
616 62 62 GLU CA C 59.00 0.1 1
617 62 62 GLU CB C 28.87 0.1 1
618 62 62 GLU CG C 37.56 0.1 1
619 62 62 GLU N N 116.00 0.5 1
620 63 63 GLY H H 7.89 0.05 1
621 63 63 GLY HA2 H 3.77 0.05 2
622 63 63 GLY HA3 H 4.24 0.05 2
623 63 63 GLY C C 170.08 0.1 1
624 63 63 GLY CA C 44.59 0.1 1
625 63 63 GLY N N 107.89 0.5 1
626 64 64 ASP H H 7.63 0.05 1
627 64 64 ASP HA H 5.57 0.05 1
628 64 64 ASP HB2 H 2.32 0.05 2
629 64 64 ASP HB3 H 2.49 0.05 2
630 64 64 ASP C C 175.43 0.1 1
631 64 64 ASP CA C 53.38 0.1 1
632 64 64 ASP CB C 43.01 0.1 1
633 64 64 ASP N N 117.65 0.5 1
634 65 65 PHE H H 8.96 0.05 1
635 65 65 PHE HA H 5.14 0.05 1
636 65 65 PHE HB2 H 2.45 0.05 2
637 65 65 PHE HB3 H 2.96 0.05 2
638 65 65 PHE HD1 H 6.85 0.05 3
639 65 65 PHE HE1 H 6.79 0.05 3
640 65 65 PHE C C 173.61 0.1 1
641 65 65 PHE CA C 56.33 0.1 1
642 65 65 PHE CB C 45.06 0.1 1
643 65 65 PHE CD1 C 133.03 0.1 3
644 65 65 PHE CE1 C 131.02 0.1 3
645 65 65 PHE N N 120.81 0.5 1
646 66 66 ILE H H 9.34 0.05 1
647 66 66 ILE HA H 4.78 0.05 1
648 66 66 ILE HB H 1.84 0.05 1
649 66 66 ILE HD1 H 0.84 0.05 1
650 66 66 ILE HG12 H 1.41 0.05 2
651 66 66 ILE HG13 H 1.41 0.05 2
652 66 66 ILE HG2 H 0.80 0.05 1
653 66 66 ILE C C 175.61 0.1 1
654 66 66 ILE CA C 58.38 0.1 1
655 66 66 ILE CB C 39.64 0.1 1
656 66 66 ILE CD1 C 12.34 0.1 1
657 66 66 ILE CG1 C 27.39 0.1 1
658 66 66 ILE CG2 C 18.27 0.1 1
659 66 66 ILE N N 119.72 0.5 1
660 67 67 MET H H 8.32 0.05 1
661 67 67 MET HA H 4.40 0.05 1
662 67 67 MET HG2 H 2.22 0.05 2
663 67 67 MET C C 174.55 0.1 1
664 67 67 MET CA C 55.50 0.1 1
665 67 67 MET CB C 34.35 0.1 1
666 67 67 MET CG C 32.91 0.1 1
667 67 67 MET N N 125.33 0.5 1
668 68 68 LEU H H 8.26 0.05 1
669 68 68 LEU HA H 4.66 0.05 1
670 68 68 LEU HB2 H 1.66 0.05 2
671 68 68 LEU HB3 H 1.66 0.05 2
672 68 68 LEU HD1 H 1.04 0.05 2
673 68 68 LEU C C 176.67 0.1 1
674 68 68 LEU CA C 52.09 0.1 1
675 68 68 LEU CB C 36.52 0.1 1
676 68 68 LEU CD1 C 26.52 0.1 2
677 68 68 LEU CG C 26.45 0.1 1
678 68 68 LEU N N 128.73 0.5 1
679 69 69 THR H H 8.12 0.05 1
680 69 69 THR HA H 3.67 0.05 1
681 69 69 THR HB H 3.92 0.05 1
682 69 69 THR HG2 H 1.25 0.05 1
683 69 69 THR C C 174.40 0.1 1
684 69 69 THR CA C 66.34 0.1 1
685 69 69 THR CB C 68.84 0.1 1
686 69 69 THR CG2 C 22.98 0.1 1
687 69 69 THR N N 121.51 0.5 1
688 70 70 GLN H H 10.17 0.05 1
689 70 70 GLN C C 175.55 0.1 1
690 70 70 GLN CA C 57.07 0.1 1
691 70 70 GLN CB C 26.95 0.1 1
692 70 70 GLN CG C 32.87 0.1 1
693 70 70 GLN N N 116.15 0.5 1
694 71 71 GLN H H 8.28 0.05 1
695 71 71 GLN HA H 4.53 0.05 1
696 71 71 GLN HB2 H 2.15 0.05 2
697 71 71 GLN HB3 H 2.15 0.05 2
698 71 71 GLN HE21 H 6.63 0.05 2
699 71 71 GLN HE22 H 7.38 0.05 2
700 71 71 GLN HG2 H 2.27 0.05 2
701 71 71 GLN C C 173.81 0.1 1
702 71 71 GLN CA C 54.68 0.1 1
703 71 71 GLN CB C 27.94 0.1 1
704 71 71 GLN CD C 178.99 0.1 1
705 71 71 GLN CG C 34.85 0.1 1
706 71 71 GLN N N 119.75 0.5 1
707 71 71 GLN NE2 N 109.24 0.5 1
708 72 72 MET H H 7.34 0.05 1
709 72 72 MET HA H 4.68 0.05 1
710 72 72 MET HB2 H 2.27 0.05 2
711 72 72 MET HB3 H 2.27 0.05 2
712 72 72 MET HG2 H 2.33 0.05 2
713 72 72 MET C C 173.20 0.1 1
714 72 72 MET CA C 57.07 0.1 1
715 72 72 MET CB C 34.82 0.1 1
716 72 72 MET CG C 30.52 0.1 1
717 72 72 MET N N 119.94 0.5 1
718 73 73 THR H H 8.58 0.05 1
719 73 73 THR HA H 4.75 0.05 1
720 73 73 THR HB H 4.05 0.05 1
721 73 73 THR HG2 H 0.94 0.05 1
722 73 73 THR C C 171.05 0.1 1
723 73 73 THR CA C 60.33 0.1 1
724 73 73 THR CB C 69.87 0.1 1
725 73 73 THR CG2 C 23.94 0.1 1
726 73 73 THR N N 115.09 0.5 1
727 74 74 SER H H 7.68 0.05 1
728 74 74 SER HA H 5.33 0.05 1
729 74 74 SER HB2 H 3.73 0.05 2
730 74 74 SER HB3 H 3.88 0.05 2
731 74 74 SER C C 175.59 0.1 1
732 74 74 SER CA C 56.36 0.1 1
733 74 74 SER CB C 64.25 0.1 1
734 74 74 SER N N 118.79 0.5 1
735 75 75 VAL H H 8.85 0.05 1
736 75 75 VAL HA H 4.95 0.05 1
737 75 75 VAL HB H 1.97 0.05 1
738 75 75 VAL HG1 H 0.57 0.05 2
739 75 75 VAL HG2 H 0.50 0.05 2
740 75 75 VAL C C 172.63 0.1 1
741 75 75 VAL CA C 57.30 0.1 1
742 75 75 VAL CB C 32.87 0.1 1
743 75 75 VAL CG1 C 21.68 0.1 2
744 75 75 VAL CG2 C 19.09 0.1 2
745 75 75 VAL N N 119.29 0.5 1
746 76 76 PRO HA H 4.59 0.05 1
747 76 76 PRO HB2 H 2.50 0.05 2
748 76 76 PRO HB3 H 2.50 0.05 2
749 76 76 PRO HD2 H 3.68 0.05 2
750 76 76 PRO HD3 H 3.68 0.05 2
751 76 76 PRO HG2 H 2.03 0.05 2
752 76 76 PRO C C 177.87 0.1 1
753 76 76 PRO CA C 62.16 0.1 1
754 76 76 PRO CB C 32.29 0.1 1
755 76 76 PRO CG C 27.63 0.1 1
756 77 77 VAL H H 8.09 0.05 1
757 77 77 VAL HA H 3.46 0.05 1
758 77 77 VAL HB H 1.72 0.05 1
759 77 77 VAL HG1 H 0.92 0.05 2
760 77 77 VAL HG2 H 0.89 0.05 2
761 77 77 VAL C C 177.37 0.1 1
762 77 77 VAL CA C 64.76 0.1 1
763 77 77 VAL CB C 32.29 0.1 1
764 77 77 VAL CG1 C 22.04 0.1 2
765 77 77 VAL CG2 C 20.43 0.1 2
766 77 77 VAL N N 122.62 0.5 1
767 78 78 LYS H H 7.90 0.05 1
768 78 78 LYS HA H 4.06 0.05 1
769 78 78 LYS HB2 H 1.80 0.05 2
770 78 78 LYS HB3 H 1.80 0.05 2
771 78 78 LYS HD2 H 1.70 0.05 2
772 78 78 LYS HD3 H 1.70 0.05 2
773 78 78 LYS HE2 H 2.98 0.05 2
774 78 78 LYS HE3 H 2.98 0.05 2
775 78 78 LYS HG2 H 1.46 0.05 2
776 78 78 LYS C C 177.55 0.1 1
777 78 78 LYS CA C 58.23 0.1 1
778 78 78 LYS CB C 32.19 0.1 1
779 78 78 LYS CD C 28.84 0.1 1
780 78 78 LYS CE C 41.77 0.1 1
781 78 78 LYS CG C 24.81 0.1 1
782 78 78 LYS N N 118.05 0.5 1
783 79 79 ILE H H 7.22 0.05 1
784 79 79 ILE HA H 4.44 0.05 1
785 79 79 ILE HB H 2.20 0.05 1
786 79 79 ILE HD1 H 0.78 0.05 1
787 79 79 ILE HG2 H 0.93 0.05 1
788 79 79 ILE C C 176.79 0.1 1
789 79 79 ILE CA C 61.79 0.1 1
790 79 79 ILE CB C 37.93 0.1 1
791 79 79 ILE CD1 C 13.85 0.1 1
792 79 79 ILE CG2 C 17.74 0.1 1
793 79 79 ILE N N 111.95 0.5 1
794 80 80 LEU H H 7.55 0.05 1
795 80 80 LEU HA H 4.22 0.05 1
796 80 80 LEU HB2 H 1.49 0.05 2
797 80 80 LEU HB3 H 1.49 0.05 2
798 80 80 LEU HD1 H 0.32 0.05 2
799 80 80 LEU HD2 H 0.19 0.05 2
800 80 80 LEU C C 174.77 0.1 1
801 80 80 LEU CA C 52.51 0.1 1
802 80 80 LEU CB C 36.78 0.1 1
803 80 80 LEU CD1 C 21.33 0.1 2
804 80 80 LEU CD2 C 25.50 0.1 2
805 80 80 LEU N N 126.21 0.5 1
806 81 81 SER H H 7.33 0.05 1
807 81 81 SER HA H 4.62 0.05 1
808 81 81 SER HB2 H 3.75 0.05 2
809 81 81 SER HB3 H 3.75 0.05 2
810 81 81 SER C C 175.08 0.1 1
811 81 81 SER CA C 58.03 0.1 1
812 81 81 SER CB C 64.87 0.1 1
813 81 81 SER N N 112.27 0.5 1
814 82 82 GLU H H 8.94 0.05 1
815 82 82 GLU HA H 5.11 0.05 1
816 82 82 GLU HB2 H 2.29 0.05 2
817 82 82 GLU HB3 H 2.29 0.05 2
818 82 82 GLU HG2 H 2.27 0.05 2
819 82 82 GLU C C 172.27 0.1 1
820 82 82 GLU CA C 54.10 0.1 1
821 82 82 GLU CB C 30.68 0.1 1
822 82 82 GLU CG C 36.48 0.1 1
823 82 82 GLU N N 123.10 0.5 1
824 83 83 PRO HA H 4.54 0.05 1
825 83 83 PRO HB2 H 2.46 0.05 2
826 83 83 PRO HB3 H 2.46 0.05 2
827 83 83 PRO HD2 H 3.67 0.05 2
828 83 83 PRO HD3 H 4.03 0.05 2
829 83 83 PRO HG2 H 1.88 0.05 2
830 83 83 PRO C C 178.31 0.1 1
831 83 83 PRO CA C 62.79 0.1 1
832 83 83 PRO CB C 32.12 0.1 1
833 83 83 PRO CD C 50.64 0.1 1
834 84 84 VAL H H 9.03 0.05 1
835 84 84 VAL HA H 4.53 0.05 1
836 84 84 VAL HB H 2.18 0.05 1
837 84 84 VAL HG1 H 1.01 0.05 2
838 84 84 VAL HG2 H 0.74 0.05 2
839 84 84 VAL C C 174.74 0.1 1
840 84 84 VAL CA C 61.44 0.1 1
841 84 84 VAL CB C 34.63 0.1 1
842 84 84 VAL CG1 C 22.14 0.1 2
843 84 84 VAL CG2 C 19.54 0.1 2
844 84 84 VAL N N 115.89 0.5 1
845 85 85 ASN H H 7.70 0.05 1
846 85 85 ASN HA H 4.77 0.05 1
847 85 85 ASN HB2 H 2.28 0.05 2
848 85 85 ASN HB3 H 2.90 0.05 2
849 85 85 ASN C C 173.67 0.1 1
850 85 85 ASN CA C 51.81 0.1 1
851 85 85 ASN CB C 40.90 0.1 1
852 85 85 ASN N N 116.56 0.5 1
853 86 86 GLU H H 9.81 0.05 1
854 86 86 GLU HA H 5.01 0.05 1
855 86 86 GLU HB2 H 2.17 0.05 2
856 86 86 GLU HB3 H 2.17 0.05 2
857 86 86 GLU HG2 H 2.43 0.05 2
858 86 86 GLU C C 175.66 0.1 1
859 86 86 GLU CA C 56.11 0.1 1
860 86 86 GLU CB C 31.10 0.1 1
861 86 86 GLU CG C 34.07 0.1 1
862 86 86 GLU N N 120.64 0.5 1
863 87 87 LEU H H 9.08 0.05 1
864 87 87 LEU HA H 4.95 0.05 1
865 87 87 LEU HB2 H 2.12 0.05 2
866 87 87 LEU HB3 H 2.12 0.05 2
867 87 87 LEU HD2 H 0.76 0.05 2
868 87 87 LEU HG H 1.67 0.05 1
869 87 87 LEU C C 177.75 0.1 1
870 87 87 LEU CA C 53.62 0.1 1
871 87 87 LEU CB C 41.29 0.1 1
872 87 87 LEU CD1 C 23.08 0.1 2
873 87 87 LEU CD2 C 23.23 0.1 2
874 87 87 LEU CG C 27.08 0.1 1
875 87 87 LEU N N 121.49 0.5 1
876 88 88 SER H H 8.49 0.05 1
877 88 88 SER HA H 3.65 0.05 1
878 88 88 SER HB2 H 3.68 0.05 9
879 88 88 SER HB3 H 3.99 0.05 9
880 88 88 SER C C 177.39 0.1 1
881 88 88 SER CA C 62.74 0.1 1
882 88 88 SER CB C 61.98 0.1 1
883 88 88 SER N N 117.71 0.5 1
884 89 89 THR H H 8.50 0.05 1
885 89 89 THR HA H 4.04 0.05 1
886 89 89 THR HB H 3.81 0.05 1
887 89 89 THR HG2 H 0.93 0.05 1
888 89 89 THR C C 175.14 0.1 1
889 89 89 THR CA C 64.87 0.1 1
890 89 89 THR CB C 68.27 0.1 1
891 89 89 THR CG2 C 21.61 0.1 1
892 89 89 THR N N 116.59 0.5 1
893 90 90 PHE H H 7.94 0.05 1
894 90 90 PHE HA H 4.99 0.05 1
895 90 90 PHE HB2 H 2.87 0.05 2
896 90 90 PHE HB3 H 3.46 0.05 2
897 90 90 PHE HD1 H 7.18 0.05 3
898 90 90 PHE HE1 H 7.47 0.05 3
899 90 90 PHE HZ H 7.52 0.05 1
900 90 90 PHE C C 174.99 0.1 1
901 90 90 PHE CA C 57.37 0.1 1
902 90 90 PHE CB C 38.47 0.1 1
903 90 90 PHE CD1 C 131.88 0.1 3
904 90 90 PHE CE1 C 131.71 0.1 3
905 90 90 PHE CZ C 129.55 0.1 1
906 90 90 PHE N N 119.81 0.5 1
907 91 91 ARG H H 7.21 0.05 1
908 91 91 ARG HA H 3.25 0.05 1
909 91 91 ARG HB2 H 1.30 0.05 2
910 91 91 ARG HB3 H 1.56 0.05 2
911 91 91 ARG HD2 H 3.21 0.05 2
912 91 91 ARG HD3 H 3.21 0.05 2
913 91 91 ARG HG2 H 1.53 0.05 2
914 91 91 ARG C C 176.51 0.1 1
915 91 91 ARG CA C 59.83 0.1 1
916 91 91 ARG CB C 30.08 0.1 1
917 91 91 ARG CD C 43.37 0.1 1
918 91 91 ARG CG C 26.27 0.1 1
919 91 91 ARG N N 118.93 0.5 1
920 92 92 ASN H H 8.69 0.05 1
921 92 92 ASN HA H 4.34 0.05 1
922 92 92 ASN HB2 H 2.77 0.05 2
923 92 92 ASN HB3 H 2.77 0.05 2
924 92 92 ASN HD21 H 6.94 0.05 2
925 92 92 ASN HD22 H 7.68 0.05 2
926 92 92 ASN C C 178.07 0.1 1
927 92 92 ASN CA C 56.52 0.1 1
928 92 92 ASN CB C 37.18 0.1 1
929 92 92 ASN CG C 176.32 0.1 1
930 92 92 ASN N N 116.01 0.5 1
931 92 92 ASN ND2 N 112.81 0.5 1
932 93 93 GLU H H 8.80 0.05 1
933 93 93 GLU HA H 4.09 0.05 1
934 93 93 GLU HB2 H 1.96 0.05 2
935 93 93 GLU HB3 H 1.96 0.05 2
936 93 93 GLU HG2 H 2.63 0.05 2
937 93 93 GLU C C 179.25 0.1 1
938 93 93 GLU CA C 60.33 0.1 1
939 93 93 GLU CB C 29.03 0.1 1
940 93 93 GLU CG C 37.35 0.1 1
941 93 93 GLU N N 121.69 0.5 1
942 94 94 ILE H H 8.28 0.05 1
943 94 94 ILE HA H 3.69 0.05 1
944 94 94 ILE HB H 1.86 0.05 1
945 94 94 ILE HG2 H 1.08 0.05 1
946 94 94 ILE C C 177.01 0.1 1
947 94 94 ILE CA C 66.06 0.1 1
948 94 94 ILE CB C 38.28 0.1 1
949 94 94 ILE CG2 C 17.09 0.1 1
950 94 94 ILE N N 120.93 0.5 1
951 95 95 ILE H H 8.39 0.05 1
952 95 95 ILE HA H 3.79 0.05 1
953 95 95 ILE HB H 2.05 0.05 1
954 95 95 ILE HG2 H 1.00 0.05 1
955 95 95 ILE C C 177.97 0.1 1
956 95 95 ILE CA C 64.35 0.1 1
957 95 95 ILE CB C 42.14 0.1 1
958 95 95 ILE CG1 C 28.67 0.1 1
959 95 95 ILE CG2 C 17.35 0.1 1
960 95 95 ILE N N 118.51 0.5 1
961 96 96 ALA H H 8.01 0.05 1
962 96 96 ALA HA H 4.30 0.05 1
963 96 96 ALA HB H 1.57 0.05 1
964 96 96 ALA C C 180.63 0.1 1
965 96 96 ALA CA C 54.89 0.1 1
966 96 96 ALA CB C 18.41 0.1 1
967 96 96 ALA N N 119.22 0.5 1
968 97 97 ALA H H 7.68 0.05 1
969 97 97 ALA HA H 4.47 0.05 1
970 97 97 ALA HB H 1.74 0.05 1
971 97 97 ALA C C 179.04 0.1 1
972 97 97 ALA CA C 55.61 0.1 1
973 97 97 ALA CB C 18.61 0.1 1
974 97 97 ALA N N 123.11 0.5 1
975 98 98 ILE H H 7.77 0.05 1
976 98 98 ILE HA H 3.45 0.05 1
977 98 98 ILE HB H 1.97 0.05 1
978 98 98 ILE HD1 H 0.86 0.05 1
979 98 98 ILE HG12 H 1.49 0.05 2
980 98 98 ILE HG13 H 1.49 0.05 2
981 98 98 ILE C C 177.59 0.1 1
982 98 98 ILE CA C 66.05 0.1 1
983 98 98 ILE CB C 38.45 0.1 1
984 98 98 ILE CD1 C 16.60 0.1 1
985 98 98 ILE CG1 C 24.87 0.1 1
986 98 98 ILE CG2 C 21.19 0.1 1
987 98 98 ILE N N 118.82 0.5 1
988 99 99 ASP H H 8.65 0.05 1
989 99 99 ASP HA H 4.63 0.05 1
990 99 99 ASP HB2 H 2.88 0.05 2
991 99 99 ASP HB3 H 2.88 0.05 2
992 99 99 ASP C C 179.84 0.1 1
993 99 99 ASP CA C 56.83 0.1 1
994 99 99 ASP CB C 39.69 0.1 1
995 99 99 ASP N N 116.73 0.5 1
996 100 100 PHE H H 8.49 0.05 1
997 100 100 PHE HA H 4.46 0.05 1
998 100 100 PHE HB2 H 3.15 0.05 2
999 100 100 PHE HB3 H 3.29 0.05 2
1000 100 100 PHE HD1 H 7.03 0.05 3
1001 100 100 PHE C C 176.74 0.1 1
1002 100 100 PHE CA C 60.45 0.1 1
1003 100 100 PHE CB C 38.93 0.1 1
1004 100 100 PHE CD1 C 131.16 0.1 3
1005 100 100 PHE N N 124.44 0.5 1
1006 101 101 LEU H H 7.76 0.05 1
1007 101 101 LEU HA H 3.85 0.05 1
1008 101 101 LEU HB2 H 2.24 0.05 2
1009 101 101 LEU HB3 H 2.24 0.05 2
1010 101 101 LEU HD1 H 0.91 0.05 2
1011 101 101 LEU HD2 H 0.92 0.05 2
1012 101 101 LEU HG H 1.57 0.05 1
1013 101 101 LEU C C 176.49 0.1 1
1014 101 101 LEU CA C 57.60 0.1 1
1015 101 101 LEU CB C 41.72 0.1 1
1016 101 101 LEU CD1 C 28.55 0.1 2
1017 101 101 LEU CD2 C 24.19 0.1 2
1018 101 101 LEU CG C 28.44 0.1 1
1019 101 101 LEU N N 119.45 0.5 1
1020 102 102 ILE H H 7.43 0.05 1
1021 102 102 ILE HA H 4.37 0.05 1
1022 102 102 ILE HB H 2.18 0.05 1
1023 102 102 ILE HD1 H 0.78 0.05 1
1024 102 102 ILE HG12 H 1.59 0.05 2
1025 102 102 ILE HG13 H 1.59 0.05 2
1026 102 102 ILE HG2 H 0.96 0.05 1
1027 102 102 ILE C C 177.03 0.1 1
1028 102 102 ILE CA C 61.61 0.1 1
1029 102 102 ILE CB C 38.51 0.1 1
1030 102 102 ILE CD1 C 13.98 0.1 1
1031 102 102 ILE CG1 C 27.21 0.1 1
1032 102 102 ILE CG2 C 17.55 0.1 1
1033 102 102 ILE N N 110.71 0.5 1
1034 103 103 THR H H 8.51 0.05 1
1035 103 103 THR HA H 4.79 0.05 1
1036 103 103 THR HB H 4.42 0.05 1
1037 103 103 THR HG2 H 1.39 0.05 1
1038 103 103 THR C C 176.48 0.1 1
1039 103 103 THR CA C 62.74 0.1 1
1040 103 103 THR CB C 71.67 0.1 1
1041 103 103 THR CG2 C 21.58 0.1 1
1042 103 103 THR N N 109.87 0.5 1
1043 104 104 GLY H H 8.90 0.05 1
1044 104 104 GLY HA2 H 3.36 0.05 2
1045 104 104 GLY HA3 H 3.93 0.05 2
1046 104 104 GLY C C 172.18 0.1 1
1047 104 104 GLY CA C 46.24 0.1 1
1048 104 104 GLY N N 113.76 0.5 1
1049 105 105 ILE H H 7.57 0.05 1
1050 105 105 ILE HA H 4.21 0.05 1
1051 105 105 ILE HB H 1.75 0.05 1
1052 105 105 ILE HD1 H 0.89 0.05 1
1053 105 105 ILE HG2 H 0.94 0.05 1
1054 105 105 ILE C C 180.72 0.1 1
1055 105 105 ILE CA C 62.85 0.1 1
1056 105 105 ILE CB C 44.74 0.1 1
1057 105 105 ILE CD1 C 13.36 0.1 1
1058 105 105 ILE CG2 C 17.83 0.1 1
1059 105 105 ILE N N 123.99 0.5 1
stop_
save_