data_11151
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of the first Phorbol esters/diacylglycerol binding domain of
human Protein kinase C, delta
;
_BMRB_accession_number 11151
_BMRB_flat_file_name bmr11151.str
_Entry_type original
_Submission_date 2010-04-15
_Accession_date 2010-04-15
_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 Abe H. . .
2 Miyamoto K. . .
3 Tochio N. . .
4 Saito K. . .
5 Sasagawa A. . .
6 Koshiba S. . .
7 Inoue M. . .
8 Kigawa T. . .
9 Yokoyama S. . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 421
"13C chemical shifts" 310
"15N chemical shifts" 68
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2011-05-05 original author .
stop_
_Original_release_date 2011-05-05
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Solution structure of the first Phorbol esters/diacylglycerol binding domain of
human Protein kinase C, delta
;
_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 Abe H. . .
2 Miyamoto K. . .
3 Tochio N. . .
4 Saito K. . .
5 Sasagawa A. . .
6 Koshiba S. . .
7 Inoue M. . .
8 Kigawa T. . .
9 Yokoyama S. . .
stop_
_Journal_abbreviation .
_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 'Protein kinase C delta type'
_Enzyme_commission_number E.C.2.7.11.13
loop_
_Mol_system_component_name
_Mol_label
'Phorbol esters/diacylglycerol binding domain (C1 domain)' $entity_1
'ZINC ION no.1' $ZN
'ZINC ION no.2' $ZN
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_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'Phorbol esters/diacylglycerol binding domain (C1 domain)'
_Molecular_mass .
_Mol_thiol_state 'all other bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 83
_Mol_residue_sequence
;
GSSGSSGKQAKIHYIKNHEF
IATFFGQPTFCSVCKDFVWG
LNKQGYKCRQCNAAIHKKCI
DKIIGRCTGTAANSRDTSGP
SSG
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 SER 4 GLY 5 SER
6 SER 7 GLY 8 LYS 9 GLN 10 ALA
11 LYS 12 ILE 13 HIS 14 TYR 15 ILE
16 LYS 17 ASN 18 HIS 19 GLU 20 PHE
21 ILE 22 ALA 23 THR 24 PHE 25 PHE
26 GLY 27 GLN 28 PRO 29 THR 30 PHE
31 CYS 32 SER 33 VAL 34 CYS 35 LYS
36 ASP 37 PHE 38 VAL 39 TRP 40 GLY
41 LEU 42 ASN 43 LYS 44 GLN 45 GLY
46 TYR 47 LYS 48 CYS 49 ARG 50 GLN
51 CYS 52 ASN 53 ALA 54 ALA 55 ILE
56 HIS 57 LYS 58 LYS 59 CYS 60 ILE
61 ASP 62 LYS 63 ILE 64 ILE 65 GLY
66 ARG 67 CYS 68 THR 69 GLY 70 THR
71 ALA 72 ALA 73 ASN 74 SER 75 ARG
76 ASP 77 THR 78 SER 79 GLY 80 PRO
81 SER 82 SER 83 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-05-12
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 2YUU "Solution Structure Of The First Phorbol EstersDIACYLGLYCEROL BINDING DOMAIN OF HUMAN PROTEIN Kinase C, Delta" 100.00 83 100.00 100.00 6.71e-53
stop_
save_
#############
# Ligands #
#############
save_ZN
_Saveframe_category ligand
_Mol_type non-polymer
_Name_common "ZN (ZINC ION)"
_BMRB_code .
_PDB_code ZN
_Molecular_mass 65.409
_Mol_charge 2
_Mol_paramagnetic .
_Mol_aromatic no
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Jun 9 16:52:42 2009
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
ZN ZN ZN . 2 . ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$entity_1 human 9606 Eukaryota Metazoa Homo sapiens
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$entity_1 'cell free synthesis' . Escherichia coli . P050302-69
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details
;
1.28mM {Protein;} 20mM {d-Tris-HCl;} 100mM {NaCl;} 1mM {d-DTT;} 0.02% NaN3
{;0.05mM} ZnCl2+1mM {IDA;} 90% H2O, 10% D2O
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 1.28 mM '[U-13C; U-15N]'
d-Tris-HCl 20 mM 'natural abundance'
NaCl 100 mM 'natural abundance'
d-DTT 1 mM 'natural abundance'
NaN3 0.02 % 'natural abundance'
ZnCl2 0.05 mM 'natural abundance'
IDA 1 mM 'natural abundance'
H2O 90 % .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Saveframe_category software
_Name xwinnmr
_Version 3.5
loop_
_Vendor
_Address
_Electronic_address
Bruker . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version 20031121
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, F.' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_NMRView
_Saveframe_category software
_Name NMRView
_Version 5.0.4
loop_
_Vendor
_Address
_Electronic_address
'Johnson, B.A.' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_Kujira
_Saveframe_category software
_Name Kujira
_Version 0.9747
loop_
_Vendor
_Address
_Electronic_address
'Kobayashi, N.' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 2.0.17
loop_
_Vendor
_Address
_Electronic_address
'Guntert, P.' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AVANCE
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_15N-separated_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_Sample_label $sample_1
save_
save_3D_13C-separated_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_condition_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 120 0.1 mM
pH 7.0 0.05 pH
pressure 1 0.001 atm
temperature 296 0.1 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_reference_1
_Saveframe_category chemical_shift_reference
_Details
;
Chemical shift reference of 1H was based on the proton of water (4.784ppm at
298K) and then those of 15N and 13C were calculated based on their gyromagnetic
ratios.
;
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0
DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$XWINNMR
$NMRPipe
$NMRView
$Kujira
$CYANA
stop_
loop_
_Experiment_label
'3D 15N-separated NOESY'
'3D 13C-separated NOESY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $condition_1
_Chem_shift_reference_set_label $reference_1
_Mol_system_component_name 'Phorbol esters/diacylglycerol binding domain (C1 domain)'
_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 8 8 LYS HA H 4.334 0.030 1
2 8 8 LYS HB2 H 1.767 0.030 2
3 8 8 LYS HB3 H 1.860 0.030 2
4 8 8 LYS CA C 56.475 0.300 1
5 8 8 LYS CB C 33.003 0.300 1
6 9 9 GLN H H 8.402 0.030 1
7 9 9 GLN HA H 4.350 0.030 1
8 9 9 GLN HB2 H 2.141 0.030 2
9 9 9 GLN HB3 H 2.007 0.030 2
10 9 9 GLN HG2 H 2.409 0.030 1
11 9 9 GLN HG3 H 2.409 0.030 1
12 9 9 GLN C C 175.696 0.300 1
13 9 9 GLN CA C 55.719 0.300 1
14 9 9 GLN CB C 29.598 0.300 1
15 9 9 GLN CG C 33.953 0.300 1
16 9 9 GLN N N 121.428 0.300 1
17 10 10 ALA H H 8.322 0.030 1
18 10 10 ALA HA H 4.336 0.030 1
19 10 10 ALA HB H 1.398 0.030 1
20 10 10 ALA C C 177.177 0.300 1
21 10 10 ALA CA C 52.329 0.300 1
22 10 10 ALA CB C 19.416 0.300 1
23 10 10 ALA N N 126.115 0.300 1
24 11 11 LYS H H 8.259 0.030 1
25 11 11 LYS HA H 4.229 0.030 1
26 11 11 LYS HB2 H 1.793 0.030 1
27 11 11 LYS HB3 H 1.793 0.030 1
28 11 11 LYS HD2 H 1.642 0.030 1
29 11 11 LYS HD3 H 1.642 0.030 1
30 11 11 LYS HE2 H 2.887 0.030 2
31 11 11 LYS HE3 H 2.802 0.030 2
32 11 11 LYS HG2 H 1.211 0.030 1
33 11 11 LYS HG3 H 1.211 0.030 1
34 11 11 LYS C C 175.162 0.300 1
35 11 11 LYS CA C 56.382 0.300 1
36 11 11 LYS CB C 32.813 0.300 1
37 11 11 LYS CD C 29.066 0.300 1
38 11 11 LYS CE C 42.210 0.300 1
39 11 11 LYS CG C 24.900 0.300 1
40 11 11 LYS N N 121.978 0.300 1
41 12 12 ILE H H 7.989 0.030 1
42 12 12 ILE HA H 4.314 0.030 1
43 12 12 ILE HB H 1.428 0.030 1
44 12 12 ILE HD1 H 0.737 0.030 1
45 12 12 ILE HG12 H 0.848 0.030 2
46 12 12 ILE HG13 H 1.450 0.030 2
47 12 12 ILE HG2 H -0.018 0.030 1
48 12 12 ILE C C 174.966 0.300 1
49 12 12 ILE CA C 59.962 0.300 1
50 12 12 ILE CB C 39.316 0.300 1
51 12 12 ILE CD1 C 12.778 0.300 1
52 12 12 ILE CG1 C 27.829 0.300 1
53 12 12 ILE CG2 C 17.148 0.300 1
54 12 12 ILE N N 124.623 0.300 1
55 13 13 HIS H H 9.106 0.030 1
56 13 13 HIS HA H 4.600 0.030 1
57 13 13 HIS HB2 H 2.819 0.030 2
58 13 13 HIS HB3 H 2.749 0.030 2
59 13 13 HIS HD2 H 6.696 0.030 1
60 13 13 HIS HE1 H 7.726 0.030 1
61 13 13 HIS C C 174.814 0.300 1
62 13 13 HIS CA C 55.084 0.300 1
63 13 13 HIS CB C 30.948 0.300 1
64 13 13 HIS CD2 C 120.715 0.300 1
65 13 13 HIS CE1 C 138.085 0.300 1
66 13 13 HIS N N 126.968 0.300 1
67 14 14 TYR H H 8.742 0.030 1
68 14 14 TYR HA H 5.238 0.030 1
69 14 14 TYR HB2 H 3.081 0.030 2
70 14 14 TYR HB3 H 2.924 0.030 2
71 14 14 TYR HD1 H 7.214 0.030 1
72 14 14 TYR HD2 H 7.214 0.030 1
73 14 14 TYR HE1 H 6.745 0.030 1
74 14 14 TYR HE2 H 6.745 0.030 1
75 14 14 TYR C C 176.133 0.300 1
76 14 14 TYR CA C 57.587 0.300 1
77 14 14 TYR CB C 37.707 0.300 1
78 14 14 TYR CD1 C 133.835 0.300 1
79 14 14 TYR CD2 C 133.835 0.300 1
80 14 14 TYR CE1 C 117.867 0.300 1
81 14 14 TYR CE2 C 117.867 0.300 1
82 14 14 TYR N N 127.043 0.300 1
83 15 15 ILE H H 7.451 0.030 1
84 15 15 ILE HA H 4.537 0.030 1
85 15 15 ILE HB H 2.043 0.030 1
86 15 15 ILE HD1 H 0.931 0.030 1
87 15 15 ILE HG12 H 1.251 0.030 2
88 15 15 ILE HG13 H 1.468 0.030 2
89 15 15 ILE HG2 H 1.084 0.030 1
90 15 15 ILE C C 174.808 0.300 1
91 15 15 ILE CA C 59.524 0.300 1
92 15 15 ILE CB C 40.704 0.300 1
93 15 15 ILE CD1 C 12.970 0.300 1
94 15 15 ILE CG1 C 27.448 0.300 1
95 15 15 ILE CG2 C 17.151 0.300 1
96 15 15 ILE N N 123.561 0.300 1
97 16 16 LYS H H 9.677 0.030 1
98 16 16 LYS HA H 3.907 0.030 1
99 16 16 LYS HB2 H 1.877 0.030 2
100 16 16 LYS HB3 H 2.120 0.030 2
101 16 16 LYS HD2 H 1.672 0.030 2
102 16 16 LYS HD3 H 1.512 0.030 2
103 16 16 LYS HE2 H 3.062 0.030 1
104 16 16 LYS HE3 H 3.062 0.030 1
105 16 16 LYS HG2 H 1.495 0.030 2
106 16 16 LYS HG3 H 1.418 0.030 2
107 16 16 LYS C C 174.392 0.300 1
108 16 16 LYS CA C 57.619 0.300 1
109 16 16 LYS CB C 30.548 0.300 1
110 16 16 LYS CD C 29.294 0.300 1
111 16 16 LYS CE C 42.732 0.300 1
112 16 16 LYS CG C 26.054 0.300 1
113 16 16 LYS N N 127.517 0.300 1
114 17 17 ASN H H 8.574 0.030 1
115 17 17 ASN HA H 4.247 0.030 1
116 17 17 ASN HB2 H 2.990 0.030 1
117 17 17 ASN HB3 H 2.990 0.030 1
118 17 17 ASN HD21 H 7.536 0.030 2
119 17 17 ASN HD22 H 6.852 0.030 2
120 17 17 ASN C C 174.635 0.300 1
121 17 17 ASN CA C 55.787 0.300 1
122 17 17 ASN CB C 38.233 0.300 1
123 17 17 ASN N N 108.716 0.300 1
124 17 17 ASN ND2 N 111.399 0.300 1
125 18 18 HIS H H 8.519 0.030 1
126 18 18 HIS HA H 4.745 0.030 1
127 18 18 HIS HB2 H 2.171 0.030 2
128 18 18 HIS HB3 H 3.103 0.030 2
129 18 18 HIS HD2 H 7.355 0.030 1
130 18 18 HIS HE1 H 7.996 0.030 1
131 18 18 HIS C C 174.697 0.300 1
132 18 18 HIS CA C 56.107 0.300 1
133 18 18 HIS CB C 31.824 0.300 1
134 18 18 HIS CD2 C 121.335 0.300 1
135 18 18 HIS CE1 C 140.248 0.300 1
136 18 18 HIS N N 120.465 0.300 1
137 19 19 GLU H H 8.649 0.030 1
138 19 19 GLU HA H 4.246 0.030 1
139 19 19 GLU HB2 H 1.860 0.030 2
140 19 19 GLU HB3 H 1.630 0.030 2
141 19 19 GLU HG2 H 2.131 0.030 2
142 19 19 GLU HG3 H 2.191 0.030 2
143 19 19 GLU C C 175.016 0.300 1
144 19 19 GLU CA C 53.853 0.300 1
145 19 19 GLU CB C 31.764 0.300 1
146 19 19 GLU CG C 35.517 0.300 1
147 19 19 GLU N N 123.737 0.300 1
148 20 20 PHE H H 8.608 0.030 1
149 20 20 PHE HA H 4.772 0.030 1
150 20 20 PHE HB2 H 2.654 0.030 2
151 20 20 PHE HB3 H 2.992 0.030 2
152 20 20 PHE HD1 H 6.886 0.030 1
153 20 20 PHE HD2 H 6.886 0.030 1
154 20 20 PHE HE1 H 6.928 0.030 1
155 20 20 PHE HE2 H 6.928 0.030 1
156 20 20 PHE HZ H 6.250 0.030 1
157 20 20 PHE C C 175.575 0.300 1
158 20 20 PHE CA C 60.375 0.300 1
159 20 20 PHE CB C 40.443 0.300 1
160 20 20 PHE CD1 C 131.111 0.300 1
161 20 20 PHE CD2 C 131.111 0.300 1
162 20 20 PHE CE1 C 131.889 0.300 1
163 20 20 PHE CE2 C 131.889 0.300 1
164 20 20 PHE CZ C 128.526 0.300 1
165 20 20 PHE N N 120.882 0.300 1
166 21 21 ILE H H 8.749 0.030 1
167 21 21 ILE HA H 4.914 0.030 1
168 21 21 ILE HB H 1.897 0.030 1
169 21 21 ILE HD1 H 0.884 0.030 1
170 21 21 ILE HG12 H 1.650 0.030 2
171 21 21 ILE HG13 H 1.325 0.030 2
172 21 21 ILE HG2 H 1.042 0.030 1
173 21 21 ILE C C 176.740 0.300 1
174 21 21 ILE CA C 59.387 0.300 1
175 21 21 ILE CB C 41.664 0.300 1
176 21 21 ILE CD1 C 13.689 0.300 1
177 21 21 ILE CG1 C 27.519 0.300 1
178 21 21 ILE CG2 C 17.643 0.300 1
179 21 21 ILE N N 119.771 0.300 1
180 22 22 ALA H H 9.573 0.030 1
181 22 22 ALA HA H 4.312 0.030 1
182 22 22 ALA HB H 1.303 0.030 1
183 22 22 ALA C C 177.116 0.300 1
184 22 22 ALA CA C 53.392 0.300 1
185 22 22 ALA CB C 18.231 0.300 1
186 22 22 ALA N N 133.036 0.300 1
187 23 23 THR H H 8.193 0.030 1
188 23 23 THR HA H 4.329 0.030 1
189 23 23 THR HB H 3.361 0.030 1
190 23 23 THR HG2 H 0.388 0.030 1
191 23 23 THR C C 170.810 0.300 1
192 23 23 THR CA C 61.468 0.300 1
193 23 23 THR CB C 72.319 0.300 1
194 23 23 THR CG2 C 19.786 0.300 1
195 23 23 THR N N 119.251 0.300 1
196 24 24 PHE H H 8.272 0.030 1
197 24 24 PHE HA H 4.653 0.030 1
198 24 24 PHE HB2 H 2.920 0.030 2
199 24 24 PHE HB3 H 2.850 0.030 2
200 24 24 PHE HD1 H 7.147 0.030 1
201 24 24 PHE HD2 H 7.147 0.030 1
202 24 24 PHE HE1 H 7.264 0.030 1
203 24 24 PHE HE2 H 7.264 0.030 1
204 24 24 PHE HZ H 7.258 0.030 1
205 24 24 PHE C C 175.113 0.300 1
206 24 24 PHE CA C 56.869 0.300 1
207 24 24 PHE CB C 40.035 0.300 1
208 24 24 PHE CD1 C 131.853 0.300 1
209 24 24 PHE CD2 C 131.853 0.300 1
210 24 24 PHE CE1 C 131.574 0.300 1
211 24 24 PHE CE2 C 131.574 0.300 1
212 24 24 PHE CZ C 129.774 0.300 1
213 24 24 PHE N N 124.448 0.300 1
214 25 25 PHE H H 8.559 0.030 1
215 25 25 PHE HA H 4.629 0.030 1
216 25 25 PHE HB2 H 3.270 0.030 2
217 25 25 PHE HB3 H 2.875 0.030 2
218 25 25 PHE HD1 H 7.222 0.030 1
219 25 25 PHE HD2 H 7.222 0.030 1
220 25 25 PHE HE1 H 7.010 0.030 1
221 25 25 PHE HE2 H 7.010 0.030 1
222 25 25 PHE HZ H 7.100 0.030 1
223 25 25 PHE CA C 58.053 0.300 1
224 25 25 PHE CB C 39.468 0.300 1
225 25 25 PHE CD1 C 132.418 0.300 1
226 25 25 PHE CD2 C 132.418 0.300 1
227 25 25 PHE CE1 C 130.441 0.300 1
228 25 25 PHE CE2 C 130.441 0.300 1
229 25 25 PHE CZ C 129.040 0.300 1
230 25 25 PHE N N 125.027 0.300 1
231 26 26 GLY H H 6.917 0.030 1
232 26 26 GLY HA2 H 3.853 0.030 2
233 26 26 GLY HA3 H 4.187 0.030 2
234 26 26 GLY C C 173.680 0.300 1
235 26 26 GLY CA C 45.637 0.300 1
236 27 27 GLN H H 7.713 0.030 1
237 27 27 GLN HA H 4.572 0.030 1
238 27 27 GLN HB2 H 1.784 0.030 2
239 27 27 GLN HB3 H 2.018 0.030 2
240 27 27 GLN HG2 H 2.273 0.030 2
241 27 27 GLN HG3 H 2.211 0.030 2
242 27 27 GLN C C 172.612 0.300 1
243 27 27 GLN CA C 52.663 0.300 1
244 27 27 GLN CB C 29.466 0.300 1
245 27 27 GLN CG C 32.936 0.300 1
246 27 27 GLN N N 117.417 0.300 1
247 28 28 PRO HA H 3.976 0.030 1
248 28 28 PRO HB2 H 1.270 0.030 1
249 28 28 PRO HB3 H 1.270 0.030 1
250 28 28 PRO HD2 H 3.205 0.030 2
251 28 28 PRO HD3 H 2.830 0.030 2
252 28 28 PRO HG2 H 1.534 0.030 2
253 28 28 PRO HG3 H 0.726 0.030 2
254 28 28 PRO CA C 63.740 0.300 1
255 28 28 PRO CB C 31.040 0.300 1
256 28 28 PRO CD C 49.949 0.300 1
257 28 28 PRO CG C 26.765 0.300 1
258 29 29 THR H H 7.734 0.030 1
259 29 29 THR HA H 4.403 0.030 1
260 29 29 THR HB H 3.316 0.030 1
261 29 29 THR HG2 H 0.571 0.030 1
262 29 29 THR C C 172.169 0.300 1
263 29 29 THR CA C 61.596 0.300 1
264 29 29 THR CB C 72.155 0.300 1
265 29 29 THR CG2 C 19.622 0.300 1
266 29 29 THR N N 121.640 0.300 1
267 30 30 PHE H H 8.795 0.030 1
268 30 30 PHE HA H 3.941 0.030 1
269 30 30 PHE HB2 H 2.642 0.030 1
270 30 30 PHE HB3 H 2.642 0.030 1
271 30 30 PHE HD1 H 6.720 0.030 1
272 30 30 PHE HD2 H 6.720 0.030 1
273 30 30 PHE HE1 H 7.041 0.030 1
274 30 30 PHE HE2 H 7.041 0.030 1
275 30 30 PHE HZ H 7.121 0.030 1
276 30 30 PHE C C 173.764 0.300 1
277 30 30 PHE CA C 58.560 0.300 1
278 30 30 PHE CB C 40.149 0.300 1
279 30 30 PHE CD1 C 131.326 0.300 1
280 30 30 PHE CD2 C 131.326 0.300 1
281 30 30 PHE CE1 C 131.308 0.300 1
282 30 30 PHE CE2 C 131.308 0.300 1
283 30 30 PHE CZ C 129.789 0.300 1
284 30 30 PHE N N 127.677 0.300 1
285 31 31 CYS H H 8.202 0.030 1
286 31 31 CYS HA H 4.379 0.030 1
287 31 31 CYS HB2 H 2.057 0.030 2
288 31 31 CYS HB3 H 3.292 0.030 2
289 31 31 CYS C C 177.250 0.300 1
290 31 31 CYS CA C 57.856 0.300 1
291 31 31 CYS CB C 30.701 0.300 1
292 31 31 CYS N N 125.559 0.300 1
293 32 32 SER H H 9.149 0.030 1
294 32 32 SER HA H 4.184 0.030 1
295 32 32 SER HB2 H 4.128 0.030 2
296 32 32 SER HB3 H 3.949 0.030 2
297 32 32 SER C C 174.530 0.300 1
298 32 32 SER CA C 61.585 0.300 1
299 32 32 SER CB C 63.986 0.300 1
300 32 32 SER N N 124.147 0.300 1
301 33 33 VAL H H 8.918 0.030 1
302 33 33 VAL HA H 4.046 0.030 1
303 33 33 VAL HB H 2.086 0.030 1
304 33 33 VAL HG1 H 0.956 0.030 1
305 33 33 VAL HG2 H 0.954 0.030 1
306 33 33 VAL C C 176.740 0.300 1
307 33 33 VAL CA C 65.230 0.300 1
308 33 33 VAL CB C 33.174 0.300 1
309 33 33 VAL CG1 C 20.970 0.300 2
310 33 33 VAL CG2 C 22.375 0.300 2
311 33 33 VAL N N 123.377 0.300 1
312 34 34 CYS H H 8.087 0.030 1
313 34 34 CYS HA H 4.794 0.030 1
314 34 34 CYS HB2 H 2.902 0.030 2
315 34 34 CYS HB3 H 3.242 0.030 2
316 34 34 CYS C C 176.091 0.300 1
317 34 34 CYS CA C 59.176 0.300 1
318 34 34 CYS CB C 31.100 0.300 1
319 34 34 CYS N N 117.978 0.300 1
320 35 35 LYS H H 7.797 0.030 1
321 35 35 LYS HA H 3.780 0.030 1
322 35 35 LYS HB2 H 2.180 0.030 2
323 35 35 LYS HB3 H 1.933 0.030 2
324 35 35 LYS HD2 H 1.590 0.030 1
325 35 35 LYS HD3 H 1.590 0.030 1
326 35 35 LYS HE2 H 2.948 0.030 1
327 35 35 LYS HE3 H 2.948 0.030 1
328 35 35 LYS HG2 H 1.302 0.030 2
329 35 35 LYS HG3 H 1.208 0.030 2
330 35 35 LYS C C 174.207 0.300 1
331 35 35 LYS CA C 57.773 0.300 1
332 35 35 LYS CB C 28.764 0.300 1
333 35 35 LYS CD C 28.751 0.300 1
334 35 35 LYS CE C 42.134 0.300 1
335 35 35 LYS CG C 25.121 0.300 1
336 35 35 LYS N N 116.884 0.300 1
337 36 36 ASP H H 8.033 0.030 1
338 36 36 ASP HA H 4.989 0.030 1
339 36 36 ASP HB2 H 2.845 0.030 1
340 36 36 ASP HB3 H 2.845 0.030 1
341 36 36 ASP C C 176.154 0.300 1
342 36 36 ASP CA C 52.369 0.300 1
343 36 36 ASP CB C 43.529 0.300 1
344 36 36 ASP N N 119.756 0.300 1
345 37 37 PHE H H 8.873 0.030 1
346 37 37 PHE HA H 4.435 0.030 1
347 37 37 PHE HB2 H 2.507 0.030 2
348 37 37 PHE HB3 H 2.713 0.030 2
349 37 37 PHE HD1 H 6.878 0.030 1
350 37 37 PHE HD2 H 6.878 0.030 1
351 37 37 PHE HZ H 7.211 0.030 1
352 37 37 PHE CA C 58.644 0.300 1
353 37 37 PHE CB C 40.257 0.300 1
354 37 37 PHE CD1 C 130.988 0.300 1
355 37 37 PHE CD2 C 130.988 0.300 1
356 37 37 PHE CZ C 130.315 0.300 1
357 37 37 PHE N N 119.002 0.300 1
358 38 38 VAL H H 9.149 0.030 1
359 38 38 VAL HA H 4.072 0.030 1
360 38 38 VAL HB H 1.544 0.030 1
361 38 38 VAL HG1 H 0.649 0.030 1
362 38 38 VAL HG2 H 0.015 0.030 1
363 38 38 VAL CA C 61.754 0.300 1
364 38 38 VAL CB C 30.972 0.300 1
365 38 38 VAL CG1 C 21.573 0.300 2
366 38 38 VAL CG2 C 19.070 0.300 2
367 39 39 TRP H H 8.147 0.030 1
368 39 39 TRP HA H 4.876 0.030 1
369 39 39 TRP HB2 H 3.176 0.030 2
370 39 39 TRP HB3 H 3.285 0.030 2
371 39 39 TRP HD1 H 7.189 0.030 1
372 39 39 TRP HE1 H 10.117 0.030 1
373 39 39 TRP HE3 H 7.619 0.030 1
374 39 39 TRP HH2 H 7.092 0.030 1
375 39 39 TRP HZ3 H 6.919 0.030 1
376 39 39 TRP CA C 56.606 0.300 1
377 39 39 TRP CB C 30.733 0.300 1
378 39 39 TRP CD1 C 126.818 0.300 1
379 39 39 TRP CE3 C 120.954 0.300 1
380 39 39 TRP CH2 C 124.810 0.300 1
381 39 39 TRP CZ3 C 122.086 0.300 1
382 39 39 TRP NE1 N 129.841 0.300 1
383 41 41 LEU H H 8.298 0.030 1
384 41 41 LEU HA H 4.118 0.030 1
385 41 41 LEU HB2 H 1.620 0.030 2
386 41 41 LEU HB3 H 1.547 0.030 2
387 41 41 LEU HD1 H 0.903 0.030 1
388 41 41 LEU HD2 H 0.840 0.030 1
389 41 41 LEU HG H 1.640 0.030 1
390 41 41 LEU CA C 56.595 0.300 1
391 41 41 LEU CB C 41.948 0.300 1
392 41 41 LEU CD1 C 24.767 0.300 2
393 41 41 LEU CD2 C 23.398 0.300 2
394 41 41 LEU CG C 27.127 0.300 1
395 43 43 LYS H H 7.872 0.030 1
396 43 43 LYS HA H 4.263 0.030 1
397 43 43 LYS HB2 H 1.668 0.030 2
398 43 43 LYS HB3 H 1.960 0.030 2
399 43 43 LYS HD2 H 1.580 0.030 2
400 43 43 LYS HD3 H 1.510 0.030 2
401 43 43 LYS HE2 H 2.813 0.030 2
402 43 43 LYS HE3 H 2.596 0.030 2
403 43 43 LYS HG2 H 1.051 0.030 2
404 43 43 LYS HG3 H 1.260 0.030 2
405 43 43 LYS C C 175.077 0.300 1
406 43 43 LYS CA C 56.179 0.300 1
407 43 43 LYS CB C 32.396 0.300 1
408 43 43 LYS CD C 29.375 0.300 1
409 43 43 LYS CE C 42.134 0.300 1
410 43 43 LYS CG C 25.090 0.300 1
411 44 44 GLN H H 8.058 0.030 1
412 44 44 GLN HA H 4.356 0.030 1
413 44 44 GLN HB2 H 1.988 0.030 2
414 44 44 GLN HB3 H 1.817 0.030 2
415 44 44 GLN HE21 H 6.824 0.030 2
416 44 44 GLN HE22 H 7.145 0.030 2
417 44 44 GLN HG2 H 1.986 0.030 1
418 44 44 GLN HG3 H 1.986 0.030 1
419 44 44 GLN C C 176.484 0.300 1
420 44 44 GLN CA C 55.683 0.300 1
421 44 44 GLN CB C 29.984 0.300 1
422 44 44 GLN CG C 34.070 0.300 1
423 44 44 GLN N N 118.756 0.300 1
424 44 44 GLN NE2 N 112.451 0.300 1
425 45 45 GLY H H 8.288 0.030 1
426 45 45 GLY HA2 H 4.242 0.030 2
427 45 45 GLY HA3 H 4.054 0.030 2
428 45 45 GLY C C 171.783 0.300 1
429 45 45 GLY CA C 45.370 0.300 1
430 45 45 GLY N N 111.536 0.300 1
431 46 46 TYR H H 8.961 0.030 1
432 46 46 TYR HA H 5.454 0.030 1
433 46 46 TYR HB2 H 2.344 0.030 2
434 46 46 TYR HB3 H 2.728 0.030 2
435 46 46 TYR HD1 H 6.567 0.030 1
436 46 46 TYR HD2 H 6.567 0.030 1
437 46 46 TYR HE1 H 6.614 0.030 1
438 46 46 TYR HE2 H 6.614 0.030 1
439 46 46 TYR C C 174.181 0.300 1
440 46 46 TYR CA C 56.200 0.300 1
441 46 46 TYR CB C 42.909 0.300 1
442 46 46 TYR CD1 C 132.053 0.300 1
443 46 46 TYR CD2 C 132.053 0.300 1
444 46 46 TYR CE1 C 118.416 0.300 1
445 46 46 TYR CE2 C 118.416 0.300 1
446 46 46 TYR N N 119.362 0.300 1
447 47 47 LYS H H 8.927 0.030 1
448 47 47 LYS HA H 5.910 0.030 1
449 47 47 LYS HB2 H 1.966 0.030 2
450 47 47 LYS HB3 H 1.738 0.030 2
451 47 47 LYS HD2 H 1.786 0.030 2
452 47 47 LYS HD3 H 1.712 0.030 2
453 47 47 LYS HE2 H 3.025 0.030 2
454 47 47 LYS HE3 H 2.987 0.030 2
455 47 47 LYS HG2 H 1.403 0.030 2
456 47 47 LYS HG3 H 1.292 0.030 2
457 47 47 LYS C C 176.473 0.300 1
458 47 47 LYS CA C 54.522 0.300 1
459 47 47 LYS CB C 37.347 0.300 1
460 47 47 LYS CD C 29.928 0.300 1
461 47 47 LYS CE C 42.011 0.300 1
462 47 47 LYS CG C 24.950 0.300 1
463 47 47 LYS N N 119.846 0.300 1
464 48 48 CYS H H 9.494 0.030 1
465 48 48 CYS HA H 4.546 0.030 1
466 48 48 CYS HB2 H 2.176 0.030 2
467 48 48 CYS HB3 H 3.200 0.030 2
468 48 48 CYS C C 177.235 0.300 1
469 48 48 CYS CA C 58.157 0.300 1
470 48 48 CYS CB C 29.988 0.300 1
471 48 48 CYS N N 131.302 0.300 1
472 49 49 ARG H H 8.958 0.030 1
473 49 49 ARG HA H 4.403 0.030 1
474 49 49 ARG HB2 H 2.131 0.030 2
475 49 49 ARG HB3 H 1.959 0.030 2
476 49 49 ARG HD2 H 3.215 0.030 2
477 49 49 ARG HD3 H 3.137 0.030 2
478 49 49 ARG HG2 H 1.732 0.030 2
479 49 49 ARG HG3 H 2.040 0.030 2
480 49 49 ARG C C 176.163 0.300 1
481 49 49 ARG CA C 58.280 0.300 1
482 49 49 ARG CB C 30.737 0.300 1
483 49 49 ARG CD C 44.248 0.300 1
484 49 49 ARG CG C 26.272 0.300 1
485 49 49 ARG N N 128.825 0.300 1
486 50 50 GLN H H 9.020 0.030 1
487 50 50 GLN HA H 4.558 0.030 1
488 50 50 GLN HB2 H 2.010 0.030 2
489 50 50 GLN HB3 H 1.907 0.030 2
490 50 50 GLN HE21 H 6.680 0.030 2
491 50 50 GLN HE22 H 7.587 0.030 2
492 50 50 GLN HG2 H 2.114 0.030 2
493 50 50 GLN HG3 H 2.447 0.030 2
494 50 50 GLN C C 176.352 0.300 1
495 50 50 GLN CA C 56.915 0.300 1
496 50 50 GLN CB C 30.380 0.300 1
497 50 50 GLN CG C 32.384 0.300 1
498 50 50 GLN N N 118.827 0.300 1
499 50 50 GLN NE2 N 111.518 0.300 1
500 51 51 CYS H H 8.141 0.030 1
501 51 51 CYS HA H 4.942 0.030 1
502 51 51 CYS HB2 H 2.785 0.030 2
503 51 51 CYS HB3 H 3.395 0.030 2
504 51 51 CYS C C 176.129 0.300 1
505 51 51 CYS CA C 58.446 0.300 1
506 51 51 CYS CB C 33.212 0.300 1
507 51 51 CYS N N 117.176 0.300 1
508 52 52 ASN H H 7.934 0.030 1
509 52 52 ASN HA H 4.606 0.030 1
510 52 52 ASN HB2 H 3.205 0.030 2
511 52 52 ASN HB3 H 3.109 0.030 2
512 52 52 ASN HD21 H 6.870 0.030 2
513 52 52 ASN HD22 H 7.499 0.030 2
514 52 52 ASN C C 173.935 0.300 1
515 52 52 ASN CA C 55.668 0.300 1
516 52 52 ASN CB C 37.798 0.300 1
517 52 52 ASN N N 116.818 0.300 1
518 52 52 ASN ND2 N 113.227 0.300 1
519 53 53 ALA H H 8.670 0.030 1
520 53 53 ALA HA H 4.255 0.030 1
521 53 53 ALA HB H 1.452 0.030 1
522 53 53 ALA C C 175.892 0.300 1
523 53 53 ALA CA C 54.443 0.300 1
524 53 53 ALA CB C 19.314 0.300 1
525 53 53 ALA N N 124.328 0.300 1
526 54 54 ALA H H 8.567 0.030 1
527 54 54 ALA HA H 5.585 0.030 1
528 54 54 ALA HB H 1.219 0.030 1
529 54 54 ALA CA C 50.243 0.300 1
530 54 54 ALA CB C 22.907 0.300 1
531 54 54 ALA N N 125.019 0.300 1
532 55 55 ILE H H 8.898 0.030 1
533 55 55 ILE HA H 5.819 0.030 1
534 55 55 ILE HB H 1.648 0.030 1
535 55 55 ILE HD1 H -0.040 0.030 1
536 55 55 ILE HG12 H 1.250 0.030 2
537 55 55 ILE HG13 H 0.609 0.030 2
538 55 55 ILE HG2 H 0.591 0.030 1
539 55 55 ILE C C 176.035 0.300 1
540 55 55 ILE CA C 58.547 0.300 1
541 55 55 ILE CB C 43.941 0.300 1
542 55 55 ILE CD1 C 13.704 0.300 1
543 55 55 ILE CG1 C 26.672 0.300 1
544 55 55 ILE CG2 C 18.800 0.300 1
545 55 55 ILE N N 114.073 0.300 1
546 56 56 HIS H H 8.082 0.030 1
547 56 56 HIS HA H 4.610 0.030 1
548 56 56 HIS HB2 H 3.708 0.030 2
549 56 56 HIS HB3 H 3.666 0.030 2
550 56 56 HIS HD2 H 7.528 0.030 1
551 56 56 HIS HE1 H 7.149 0.030 1
552 56 56 HIS C C 177.930 0.300 1
553 56 56 HIS CA C 58.852 0.300 1
554 56 56 HIS CB C 31.732 0.300 1
555 56 56 HIS CD2 C 119.323 0.300 1
556 56 56 HIS CE1 C 138.616 0.300 1
557 56 56 HIS N N 119.525 0.300 1
558 57 57 LYS H H 8.830 0.030 1
559 57 57 LYS HA H 3.935 0.030 1
560 57 57 LYS HB2 H 1.844 0.030 2
561 57 57 LYS HB3 H 1.744 0.030 2
562 57 57 LYS HD2 H 1.543 0.030 1
563 57 57 LYS HD3 H 1.543 0.030 1
564 57 57 LYS HE2 H 2.816 0.030 1
565 57 57 LYS HE3 H 2.816 0.030 1
566 57 57 LYS HG2 H 1.270 0.030 2
567 57 57 LYS HG3 H 1.042 0.030 2
568 57 57 LYS C C 179.897 0.300 1
569 57 57 LYS CA C 60.258 0.300 1
570 57 57 LYS CB C 32.071 0.300 1
571 57 57 LYS CD C 29.598 0.300 1
572 57 57 LYS CE C 42.099 0.300 1
573 57 57 LYS CG C 25.103 0.300 1
574 57 57 LYS N N 123.798 0.300 1
575 58 58 LYS H H 8.408 0.030 1
576 58 58 LYS HA H 4.281 0.030 1
577 58 58 LYS HB2 H 1.904 0.030 1
578 58 58 LYS HB3 H 1.904 0.030 1
579 58 58 LYS HD2 H 1.583 0.030 1
580 58 58 LYS HD3 H 1.583 0.030 1
581 58 58 LYS HE2 H 2.698 0.030 2
582 58 58 LYS HE3 H 2.518 0.030 2
583 58 58 LYS HG2 H 1.397 0.030 2
584 58 58 LYS HG3 H 1.606 0.030 2
585 58 58 LYS C C 177.202 0.300 1
586 58 58 LYS CA C 57.824 0.300 1
587 58 58 LYS CB C 31.620 0.300 1
588 58 58 LYS CD C 29.427 0.300 1
589 58 58 LYS CE C 42.045 0.300 1
590 58 58 LYS CG C 25.279 0.300 1
591 58 58 LYS N N 113.672 0.300 1
592 59 59 CYS H H 7.316 0.030 1
593 59 59 CYS HA H 4.192 0.030 1
594 59 59 CYS HB2 H 3.033 0.030 2
595 59 59 CYS HB3 H 2.814 0.030 2
596 59 59 CYS C C 175.939 0.300 1
597 59 59 CYS CA C 61.853 0.300 1
598 59 59 CYS CB C 30.181 0.300 1
599 59 59 CYS N N 118.880 0.300 1
600 60 60 ILE H H 6.913 0.030 1
601 60 60 ILE HA H 3.442 0.030 1
602 60 60 ILE HB H 1.421 0.030 1
603 60 60 ILE HD1 H -0.119 0.030 1
604 60 60 ILE HG12 H 0.899 0.030 2
605 60 60 ILE HG13 H 0.794 0.030 2
606 60 60 ILE HG2 H 0.789 0.030 1
607 60 60 ILE C C 174.773 0.300 1
608 60 60 ILE CA C 64.485 0.300 1
609 60 60 ILE CB C 38.418 0.300 1
610 60 60 ILE CD1 C 12.812 0.300 1
611 60 60 ILE CG1 C 29.351 0.300 1
612 60 60 ILE CG2 C 16.574 0.300 1
613 60 60 ILE N N 119.759 0.300 1
614 61 61 ASP H H 7.634 0.030 1
615 61 61 ASP HA H 4.595 0.030 1
616 61 61 ASP HB2 H 2.701 0.030 2
617 61 61 ASP HB3 H 2.608 0.030 2
618 61 61 ASP C C 176.862 0.300 1
619 61 61 ASP CA C 54.908 0.300 1
620 61 61 ASP CB C 40.630 0.300 1
621 61 61 ASP N N 116.640 0.300 1
622 62 62 LYS H H 7.518 0.030 1
623 62 62 LYS HA H 4.443 0.030 1
624 62 62 LYS HB2 H 1.659 0.030 2
625 62 62 LYS HB3 H 2.068 0.030 2
626 62 62 LYS HD2 H 1.672 0.030 2
627 62 62 LYS HD3 H 1.606 0.030 2
628 62 62 LYS HE2 H 2.980 0.030 1
629 62 62 LYS HE3 H 2.980 0.030 1
630 62 62 LYS HG2 H 1.423 0.030 2
631 62 62 LYS HG3 H 1.297 0.030 2
632 62 62 LYS C C 175.477 0.300 1
633 62 62 LYS CA C 54.931 0.300 1
634 62 62 LYS CB C 33.581 0.300 1
635 62 62 LYS CD C 28.991 0.300 1
636 62 62 LYS CE C 42.307 0.300 1
637 62 62 LYS CG C 24.940 0.300 1
638 62 62 LYS N N 118.122 0.300 1
639 63 63 ILE H H 6.997 0.030 1
640 63 63 ILE HA H 3.886 0.030 1
641 63 63 ILE HB H 1.738 0.030 1
642 63 63 ILE HD1 H 0.763 0.030 1
643 63 63 ILE HG12 H 1.585 0.030 2
644 63 63 ILE HG13 H 1.234 0.030 2
645 63 63 ILE HG2 H 0.981 0.030 1
646 63 63 ILE C C 175.356 0.300 1
647 63 63 ILE CA C 61.946 0.300 1
648 63 63 ILE CB C 38.180 0.300 1
649 63 63 ILE CD1 C 13.950 0.300 1
650 63 63 ILE CG1 C 28.499 0.300 1
651 63 63 ILE CG2 C 17.466 0.300 1
652 63 63 ILE N N 119.586 0.300 1
653 64 64 ILE H H 8.567 0.030 1
654 64 64 ILE HA H 4.291 0.030 1
655 64 64 ILE HB H 1.882 0.030 1
656 64 64 ILE HD1 H 0.889 0.030 1
657 64 64 ILE HG12 H 1.590 0.030 2
658 64 64 ILE HG13 H 1.226 0.030 2
659 64 64 ILE HG2 H 0.939 0.030 1
660 64 64 ILE C C 176.724 0.300 1
661 64 64 ILE CA C 61.168 0.300 1
662 64 64 ILE CB C 40.173 0.300 1
663 64 64 ILE CD1 C 12.992 0.300 1
664 64 64 ILE CG1 C 27.051 0.300 1
665 64 64 ILE CG2 C 17.489 0.300 1
666 64 64 ILE N N 126.337 0.300 1
667 65 65 GLY H H 8.406 0.030 1
668 65 65 GLY HA2 H 4.060 0.030 2
669 65 65 GLY HA3 H 3.926 0.030 2
670 65 65 GLY C C 173.079 0.300 1
671 65 65 GLY CA C 45.129 0.300 1
672 65 65 GLY N N 111.485 0.300 1
673 66 66 ARG H H 8.217 0.030 1
674 66 66 ARG HA H 4.767 0.030 1
675 66 66 ARG HB2 H 1.646 0.030 1
676 66 66 ARG HB3 H 1.646 0.030 1
677 66 66 ARG HD2 H 3.113 0.030 1
678 66 66 ARG HD3 H 3.113 0.030 1
679 66 66 ARG HG2 H 1.543 0.030 2
680 66 66 ARG HG3 H 1.506 0.030 2
681 66 66 ARG C C 176.427 0.300 1
682 66 66 ARG CA C 54.908 0.300 1
683 66 66 ARG CB C 31.906 0.300 1
684 66 66 ARG CD C 43.462 0.300 1
685 66 66 ARG CG C 27.373 0.300 1
686 66 66 ARG N N 121.153 0.300 1
687 67 67 CYS H H 7.478 0.030 1
688 67 67 CYS HA H 3.477 0.030 1
689 67 67 CYS HB2 H 1.205 0.030 2
690 67 67 CYS HB3 H 2.211 0.030 2
691 67 67 CYS C C 176.813 0.300 1
692 67 67 CYS CA C 62.328 0.300 1
693 67 67 CYS CB C 29.313 0.300 1
694 67 67 CYS N N 124.226 0.300 1
695 68 68 THR H H 8.496 0.030 1
696 68 68 THR HA H 4.322 0.030 1
697 68 68 THR HB H 4.508 0.030 1
698 68 68 THR HG2 H 1.283 0.030 1
699 68 68 THR C C 175.764 0.300 1
700 68 68 THR CA C 62.065 0.300 1
701 68 68 THR CB C 69.247 0.300 1
702 68 68 THR CG2 C 21.734 0.300 1
703 68 68 THR N N 119.792 0.300 1
704 69 69 GLY H H 8.997 0.030 1
705 69 69 GLY HA2 H 3.838 0.030 2
706 69 69 GLY HA3 H 3.813 0.030 2
707 69 69 GLY C C 173.381 0.300 1
708 69 69 GLY CA C 45.083 0.300 1
709 69 69 GLY N N 113.765 0.300 1
710 70 70 THR H H 7.999 0.030 1
711 70 70 THR HA H 4.360 0.030 1
712 70 70 THR HB H 4.211 0.030 1
713 70 70 THR HG2 H 1.197 0.030 1
714 70 70 THR C C 174.385 0.300 1
715 70 70 THR CA C 61.568 0.300 1
716 70 70 THR CB C 70.024 0.300 1
717 70 70 THR CG2 C 21.356 0.300 1
718 70 70 THR N N 113.278 0.300 1
719 71 71 ALA H H 8.386 0.030 1
720 71 71 ALA HA H 4.337 0.030 1
721 71 71 ALA HB H 1.397 0.030 1
722 71 71 ALA C C 177.930 0.300 1
723 71 71 ALA CA C 52.342 0.300 1
724 71 71 ALA CB C 19.300 0.300 1
725 71 71 ALA N N 126.763 0.300 1
726 72 72 ALA H H 8.298 0.030 1
727 72 72 ALA HA H 4.285 0.030 1
728 72 72 ALA HB H 1.382 0.030 1
729 72 72 ALA C C 177.737 0.300 1
730 72 72 ALA CA C 52.790 0.300 1
731 72 72 ALA CB C 19.102 0.300 1
732 72 72 ALA N N 123.065 0.300 1
733 73 73 ASN H H 8.321 0.030 1
734 73 73 ASN C C 175.477 0.300 1
735 73 73 ASN N N 117.415 0.300 1
736 74 74 SER HA H 4.440 0.030 1
737 74 74 SER HB2 H 3.876 0.030 1
738 74 74 SER HB3 H 3.876 0.030 1
739 74 74 SER C C 174.677 0.300 1
740 74 74 SER CA C 58.609 0.300 1
741 74 74 SER CB C 63.795 0.300 1
742 75 75 ARG H H 8.342 0.030 1
743 75 75 ARG HA H 4.361 0.030 1
744 75 75 ARG HB2 H 1.881 0.030 2
745 75 75 ARG HB3 H 1.782 0.030 2
746 75 75 ARG HD2 H 3.190 0.030 1
747 75 75 ARG HD3 H 3.190 0.030 1
748 75 75 ARG HG2 H 1.640 0.030 1
749 75 75 ARG HG3 H 1.640 0.030 1
750 75 75 ARG C C 176.085 0.300 1
751 75 75 ARG CA C 56.354 0.300 1
752 75 75 ARG CB C 30.771 0.300 1
753 75 75 ARG CD C 43.345 0.300 1
754 75 75 ARG CG C 27.132 0.300 1
755 75 75 ARG N N 122.520 0.300 1
756 76 76 ASP H H 8.347 0.030 1
757 76 76 ASP HA H 4.682 0.030 1
758 76 76 ASP HB2 H 2.768 0.030 2
759 76 76 ASP HB3 H 2.653 0.030 2
760 76 76 ASP C C 176.789 0.300 1
761 76 76 ASP CA C 54.562 0.300 1
762 76 76 ASP CB C 41.221 0.300 1
763 76 76 ASP N N 121.231 0.300 1
764 77 77 THR H H 8.157 0.030 1
765 77 77 THR HA H 4.407 0.030 1
766 77 77 THR HB H 4.372 0.030 1
767 77 77 THR HG2 H 1.197 0.030 1
768 77 77 THR C C 174.862 0.300 1
769 77 77 THR CA C 61.590 0.300 1
770 77 77 THR CB C 69.554 0.300 1
771 77 77 THR CG2 C 21.355 0.300 1
772 77 77 THR N N 114.167 0.300 1
773 78 78 SER H H 8.367 0.030 1
774 78 78 SER HA H 4.443 0.030 1
775 78 78 SER HB2 H 3.909 0.030 1
776 78 78 SER HB3 H 3.909 0.030 1
777 78 78 SER C C 174.676 0.300 1
778 78 78 SER CA C 58.684 0.300 1
779 78 78 SER CB C 63.888 0.300 1
780 78 78 SER N N 118.082 0.300 1
781 79 79 GLY H H 8.224 0.030 1
782 79 79 GLY HA2 H 4.158 0.030 2
783 79 79 GLY HA3 H 4.073 0.030 2
784 79 79 GLY C C 171.859 0.300 1
785 79 79 GLY CA C 44.682 0.300 1
786 79 79 GLY N N 110.630 0.300 1
787 80 80 PRO HA H 4.480 0.030 1
788 80 80 PRO HB2 H 2.296 0.030 2
789 80 80 PRO HB3 H 1.977 0.030 2
790 80 80 PRO HD2 H 3.626 0.030 1
791 80 80 PRO HD3 H 3.626 0.030 1
792 80 80 PRO HG2 H 2.018 0.030 1
793 80 80 PRO HG3 H 2.018 0.030 1
794 80 80 PRO CA C 63.250 0.300 1
795 80 80 PRO CB C 32.196 0.300 1
796 80 80 PRO CD C 49.830 0.300 1
797 80 80 PRO CG C 27.165 0.300 1
798 81 81 SER H H 8.521 0.030 1
799 81 81 SER N N 116.444 0.300 1
stop_
save_