data_11363
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of zinc finger HIT domain in protein FON
;
_BMRB_accession_number 11363
_BMRB_flat_file_name bmr11363.str
_Entry_type original
_Submission_date 2010-09-07
_Accession_date 2010-09-07
_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 He F. . .
2 Muto Y. . .
3 Inoue M. . .
4 Kigawa T. . .
5 Shirouzu M. . .
6 Terada T. . .
7 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" 278
"13C chemical shifts" 211
"15N chemical shifts" 46
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2011-09-07 original author .
stop_
_Original_release_date 2011-09-07
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Solution structure of the zinc finger HIT domain in protein FON'
_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 He F. . .
2 Umehara T. . .
3 Tsuda K. . .
4 Inoue M. . .
5 Kigawa T. . .
6 Matsuda T. . .
7 Yabuki T. . .
8 Aoki M. . .
9 Seki E. . .
10 Terada T. . .
11 Shirouzu M. . .
12 Tanaka A. . .
13 Sugano S. . .
14 Muto Y. . .
15 Yokoyama S. . .
stop_
_Journal_abbreviation 'Protein Sci.'
_Journal_name_full 'Protein Science'
_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 'Zinc finger HIT domain containing protein 2'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Zinc finger HIT 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 'Zinc finger HIT domain'
_Molecular_mass .
_Mol_thiol_state 'all other bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 59
_Mol_residue_sequence
;
GSSGSSGMEPAGPCGFCPAG
EVQPARYTCPRCNAPYCSLR
CYRTHGTCAENFYSGPSSG
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 SER 4 GLY 5 SER
6 SER 7 GLY 8 MET 9 GLU 10 PRO
11 ALA 12 GLY 13 PRO 14 CYS 15 GLY
16 PHE 17 CYS 18 PRO 19 ALA 20 GLY
21 GLU 22 VAL 23 GLN 24 PRO 25 ALA
26 ARG 27 TYR 28 THR 29 CYS 30 PRO
31 ARG 32 CYS 33 ASN 34 ALA 35 PRO
36 TYR 37 CYS 38 SER 39 LEU 40 ARG
41 CYS 42 TYR 43 ARG 44 THR 45 HIS
46 GLY 47 THR 48 CYS 49 ALA 50 GLU
51 ASN 52 PHE 53 TYR 54 SER 55 GLY
56 PRO 57 SER 58 SER 59 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-31
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 1X4S "Solution Structure Of Zinc Finger Hit Domain In Protein Fon" 100.00 59 100.00 100.00 2.57e-32
GB AAH29825 "ZNHIT2 protein, partial [Homo sapiens]" 77.97 177 100.00 100.00 4.27e-25
GB AAH38089 "ZNHIT2 protein, partial [Homo sapiens]" 77.97 174 100.00 100.00 3.37e-25
REF XP_003828657 "PREDICTED: zinc finger HIT domain-containing protein 2 [Pan paniscus]" 77.97 403 100.00 100.00 1.09e-24
REF XP_004051533 "PREDICTED: zinc finger HIT domain-containing protein 2 [Gorilla gorilla gorilla]" 77.97 403 97.83 97.83 6.42e-24
REF XP_522056 "PREDICTED: zinc finger HIT domain-containing protein 2 [Pan troglodytes]" 77.97 403 100.00 100.00 1.09e-24
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_type
_Vector_name
$entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P040906-13
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details
;
0.8mM U-15, {13C;} 20mM d-Tris-HCl(pH {7.0);} 100mM {NaCl;} 100uM {ZnCl2;}
1mM {d-DTT;} 0.02% NaN3
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 0.8 mM '[U-13C; U-15N]'
d-Tris-HCl 20 mM 'natural abundance'
NaCl 100 mM 'natural abundance'
ZnCl2 100 uM 'natural abundance'
d-DTT 1 mM 'natural abundance'
NaN3 0.02 % 'natural abundance'
H2O 90 % .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Saveframe_category software
_Name xwinnmr
_Version 2.6
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 0.863
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
refinement
'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 298 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 'Zinc finger HIT 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 6 6 SER HA H 4.488 0.030 1
2 6 6 SER HB2 H 3.873 0.030 1
3 6 6 SER HB3 H 3.873 0.030 1
4 6 6 SER C C 175.007 0.300 1
5 6 6 SER CA C 58.745 0.300 1
6 6 6 SER CB C 63.861 0.300 1
7 7 7 GLY H H 8.418 0.030 1
8 7 7 GLY HA2 H 3.958 0.030 1
9 7 7 GLY HA3 H 3.958 0.030 1
10 7 7 GLY C C 173.958 0.300 1
11 7 7 GLY CA C 45.382 0.300 1
12 7 7 GLY N N 110.818 0.300 1
13 8 8 MET H H 8.137 0.030 1
14 8 8 MET HA H 4.480 0.030 1
15 8 8 MET HB2 H 2.052 0.030 2
16 8 8 MET HB3 H 1.930 0.030 2
17 8 8 MET HE H 2.063 0.030 1
18 8 8 MET HG2 H 2.540 0.030 2
19 8 8 MET HG3 H 2.470 0.030 2
20 8 8 MET C C 175.990 0.300 1
21 8 8 MET CA C 55.119 0.300 1
22 8 8 MET CB C 33.091 0.300 1
23 8 8 MET CE C 16.973 0.300 1
24 8 8 MET CG C 31.974 0.300 1
25 8 8 MET N N 119.482 0.300 1
26 9 9 GLU H H 8.420 0.030 1
27 9 9 GLU HA H 4.500 0.030 1
28 9 9 GLU HB2 H 1.977 0.030 2
29 9 9 GLU HB3 H 1.852 0.030 2
30 9 9 GLU HG2 H 2.266 0.030 1
31 9 9 GLU HG3 H 2.266 0.030 1
32 9 9 GLU C C 174.387 0.300 1
33 9 9 GLU CA C 54.563 0.300 1
34 9 9 GLU CB C 29.429 0.300 1
35 9 9 GLU CG C 35.959 0.300 1
36 9 9 GLU N N 123.615 0.300 1
37 10 10 PRO HA H 4.314 0.030 1
38 10 10 PRO HB2 H 2.112 0.030 2
39 10 10 PRO HB3 H 1.784 0.030 2
40 10 10 PRO HD2 H 3.718 0.030 2
41 10 10 PRO HD3 H 3.580 0.030 2
42 10 10 PRO HG2 H 1.885 0.030 2
43 10 10 PRO HG3 H 1.850 0.030 2
44 10 10 PRO C C 176.133 0.300 1
45 10 10 PRO CA C 63.053 0.300 1
46 10 10 PRO CB C 31.985 0.300 1
47 10 10 PRO CD C 50.458 0.300 1
48 10 10 PRO CG C 27.289 0.300 1
49 11 11 ALA H H 8.239 0.030 1
50 11 11 ALA HA H 4.357 0.030 1
51 11 11 ALA HB H 1.279 0.030 1
52 11 11 ALA C C 177.498 0.300 1
53 11 11 ALA CA C 52.054 0.300 1
54 11 11 ALA CB C 19.982 0.300 1
55 11 11 ALA N N 124.138 0.300 1
56 12 12 GLY H H 8.150 0.030 1
57 12 12 GLY HA2 H 4.110 0.030 2
58 12 12 GLY HA3 H 3.974 0.030 2
59 12 12 GLY C C 177.528 0.300 1
60 12 12 GLY CA C 44.404 0.300 1
61 12 12 GLY N N 108.262 0.300 1
62 13 13 PRO HA H 4.415 0.030 1
63 13 13 PRO HB2 H 2.093 0.030 2
64 13 13 PRO HB3 H 1.781 0.030 2
65 13 13 PRO HD2 H 3.593 0.030 2
66 13 13 PRO HD3 H 3.507 0.030 2
67 13 13 PRO HG2 H 1.942 0.030 1
68 13 13 PRO HG3 H 1.942 0.030 1
69 13 13 PRO C C 176.871 0.300 1
70 13 13 PRO CA C 62.492 0.300 1
71 13 13 PRO CB C 32.562 0.300 1
72 13 13 PRO CD C 49.553 0.300 1
73 13 13 PRO CG C 26.760 0.300 1
74 14 14 CYS H H 8.494 0.030 1
75 14 14 CYS HA H 3.921 0.030 1
76 14 14 CYS HB2 H 3.831 0.030 2
77 14 14 CYS HB3 H 2.661 0.030 2
78 14 14 CYS C C 176.555 0.300 1
79 14 14 CYS CA C 60.716 0.300 1
80 14 14 CYS CB C 31.837 0.300 1
81 14 14 CYS N N 124.262 0.300 1
82 15 15 GLY H H 8.804 0.030 1
83 15 15 GLY HA2 H 4.029 0.030 2
84 15 15 GLY HA3 H 3.270 0.030 2
85 15 15 GLY C C 174.077 0.300 1
86 15 15 GLY CA C 45.858 0.300 1
87 15 15 GLY N N 117.115 0.300 1
88 16 16 PHE H H 9.149 0.030 1
89 16 16 PHE HA H 4.725 0.030 1
90 16 16 PHE HB2 H 3.401 0.030 2
91 16 16 PHE HB3 H 2.928 0.030 2
92 16 16 PHE HD1 H 7.460 0.030 1
93 16 16 PHE HD2 H 7.460 0.030 1
94 16 16 PHE HZ H 7.166 0.030 1
95 16 16 PHE C C 175.593 0.300 1
96 16 16 PHE CA C 58.450 0.300 1
97 16 16 PHE CB C 41.063 0.300 1
98 16 16 PHE CD1 C 132.139 0.300 1
99 16 16 PHE CD2 C 132.139 0.300 1
100 16 16 PHE CZ C 129.630 0.300 1
101 16 16 PHE N N 120.923 0.300 1
102 17 17 CYS H H 7.060 0.030 1
103 17 17 CYS HA H 4.196 0.030 1
104 17 17 CYS HB2 H 2.941 0.030 2
105 17 17 CYS HB3 H 2.605 0.030 2
106 17 17 CYS C C 173.106 0.300 1
107 17 17 CYS CA C 61.715 0.300 1
108 17 17 CYS CB C 31.302 0.300 1
109 17 17 CYS N N 124.814 0.300 1
110 18 18 PRO HA H 4.391 0.030 1
111 18 18 PRO HB2 H 2.308 0.030 2
112 18 18 PRO HB3 H 1.832 0.030 2
113 18 18 PRO HD2 H 3.783 0.030 2
114 18 18 PRO HD3 H 3.534 0.030 2
115 18 18 PRO HG2 H 2.010 0.030 1
116 18 18 PRO HG3 H 2.010 0.030 1
117 18 18 PRO C C 175.981 0.300 1
118 18 18 PRO CA C 62.345 0.300 1
119 18 18 PRO CB C 32.097 0.300 1
120 18 18 PRO CD C 50.479 0.300 1
121 18 18 PRO CG C 27.625 0.300 1
122 19 19 ALA H H 8.212 0.030 1
123 19 19 ALA HA H 3.999 0.030 1
124 19 19 ALA HB H 1.352 0.030 1
125 19 19 ALA C C 179.075 0.300 1
126 19 19 ALA CA C 53.787 0.300 1
127 19 19 ALA CB C 18.254 0.300 1
128 19 19 ALA N N 122.906 0.300 1
129 20 20 GLY H H 8.663 0.030 1
130 20 20 GLY HA2 H 4.179 0.030 2
131 20 20 GLY HA3 H 3.780 0.030 2
132 20 20 GLY C C 174.394 0.300 1
133 20 20 GLY CA C 45.331 0.300 1
134 20 20 GLY N N 109.238 0.300 1
135 21 21 GLU H H 7.986 0.030 1
136 21 21 GLU HA H 4.620 0.030 1
137 21 21 GLU HB2 H 2.212 0.030 2
138 21 21 GLU HB3 H 1.779 0.030 2
139 21 21 GLU HG2 H 2.128 0.030 1
140 21 21 GLU HG3 H 2.128 0.030 1
141 21 21 GLU C C 175.181 0.300 1
142 21 21 GLU CA C 54.895 0.300 1
143 21 21 GLU CB C 30.633 0.300 1
144 21 21 GLU CG C 36.302 0.300 1
145 21 21 GLU N N 121.101 0.300 1
146 22 22 VAL H H 7.806 0.030 1
147 22 22 VAL HA H 4.058 0.030 1
148 22 22 VAL HB H 1.960 0.030 1
149 22 22 VAL HG1 H 0.971 0.030 1
150 22 22 VAL HG2 H 0.978 0.030 1
151 22 22 VAL C C 176.081 0.300 1
152 22 22 VAL CA C 63.377 0.300 1
153 22 22 VAL CB C 32.465 0.300 1
154 22 22 VAL CG1 C 22.079 0.300 2
155 22 22 VAL CG2 C 21.997 0.300 2
156 22 22 VAL N N 121.489 0.300 1
157 23 23 GLN H H 8.892 0.030 1
158 23 23 GLN HA H 4.831 0.030 1
159 23 23 GLN HB2 H 2.186 0.030 2
160 23 23 GLN HB3 H 2.150 0.030 2
161 23 23 GLN HE21 H 6.860 0.030 2
162 23 23 GLN HE22 H 7.504 0.030 2
163 23 23 GLN HG2 H 2.630 0.030 1
164 23 23 GLN HG3 H 2.630 0.030 1
165 23 23 GLN C C 179.682 0.300 1
166 23 23 GLN CA C 52.915 0.300 1
167 23 23 GLN CB C 30.033 0.300 1
168 23 23 GLN CG C 33.995 0.300 1
169 23 23 GLN N N 129.808 0.300 1
170 23 23 GLN NE2 N 113.851 0.300 1
171 24 24 PRO HA H 4.302 0.030 1
172 24 24 PRO HB2 H 2.160 0.030 2
173 24 24 PRO HB3 H 1.631 0.030 2
174 24 24 PRO HD2 H 3.750 0.030 2
175 24 24 PRO HD3 H 3.668 0.030 2
176 24 24 PRO HG2 H 2.039 0.030 2
177 24 24 PRO HG3 H 1.912 0.030 2
178 24 24 PRO C C 176.549 0.300 1
179 24 24 PRO CA C 62.471 0.300 1
180 24 24 PRO CB C 32.079 0.300 1
181 24 24 PRO CD C 50.434 0.300 1
182 24 24 PRO CG C 27.692 0.300 1
183 25 25 ALA H H 8.851 0.030 1
184 25 25 ALA HA H 3.708 0.030 1
185 25 25 ALA HB H 1.090 0.030 1
186 25 25 ALA C C 176.271 0.300 1
187 25 25 ALA CA C 52.115 0.300 1
188 25 25 ALA CB C 19.030 0.300 1
189 25 25 ALA N N 124.466 0.300 1
190 26 26 ARG H H 7.411 0.030 1
191 26 26 ARG HA H 4.105 0.030 1
192 26 26 ARG HB2 H 1.208 0.030 2
193 26 26 ARG HB3 H 1.060 0.030 2
194 26 26 ARG HD2 H 3.047 0.030 1
195 26 26 ARG HD3 H 3.047 0.030 1
196 26 26 ARG HG2 H 1.279 0.030 2
197 26 26 ARG HG3 H 1.228 0.030 2
198 26 26 ARG C C 173.717 0.300 1
199 26 26 ARG CA C 56.120 0.300 1
200 26 26 ARG CB C 32.410 0.300 1
201 26 26 ARG CD C 43.306 0.300 1
202 26 26 ARG CG C 27.366 0.300 1
203 26 26 ARG N N 119.690 0.300 1
204 27 27 TYR H H 7.718 0.030 1
205 27 27 TYR HA H 4.708 0.030 1
206 27 27 TYR HB2 H 2.578 0.030 2
207 27 27 TYR HB3 H 0.973 0.030 2
208 27 27 TYR HD1 H 6.751 0.030 1
209 27 27 TYR HD2 H 6.751 0.030 1
210 27 27 TYR HE1 H 6.701 0.030 1
211 27 27 TYR HE2 H 6.701 0.030 1
212 27 27 TYR C C 174.774 0.300 1
213 27 27 TYR CA C 55.261 0.300 1
214 27 27 TYR CB C 41.068 0.300 1
215 27 27 TYR CD1 C 133.830 0.300 1
216 27 27 TYR CD2 C 133.830 0.300 1
217 27 27 TYR CE1 C 117.498 0.300 1
218 27 27 TYR CE2 C 117.498 0.300 1
219 27 27 TYR N N 117.815 0.300 1
220 28 28 THR H H 8.289 0.030 1
221 28 28 THR HA H 4.962 0.030 1
222 28 28 THR HB H 3.712 0.030 1
223 28 28 THR HG2 H 0.942 0.030 1
224 28 28 THR C C 174.691 0.300 1
225 28 28 THR CA C 60.154 0.300 1
226 28 28 THR CB C 71.567 0.300 1
227 28 28 THR CG2 C 22.079 0.300 1
228 28 28 THR N N 111.618 0.300 1
229 29 29 CYS H H 9.197 0.030 1
230 29 29 CYS HA H 4.854 0.030 1
231 29 29 CYS HB2 H 3.481 0.030 2
232 29 29 CYS HB3 H 2.750 0.030 2
233 29 29 CYS C C 175.621 0.300 1
234 29 29 CYS CA C 57.329 0.300 1
235 29 29 CYS CB C 30.778 0.300 1
236 29 29 CYS N N 129.883 0.300 1
237 30 30 PRO HA H 4.537 0.030 1
238 30 30 PRO HB2 H 2.385 0.030 2
239 30 30 PRO HB3 H 2.024 0.030 2
240 30 30 PRO HD2 H 4.351 0.030 2
241 30 30 PRO HD3 H 4.162 0.030 2
242 30 30 PRO HG2 H 2.160 0.030 2
243 30 30 PRO HG3 H 2.029 0.030 2
244 30 30 PRO C C 176.918 0.300 1
245 30 30 PRO CA C 64.408 0.300 1
246 30 30 PRO CB C 32.296 0.300 1
247 30 30 PRO CD C 51.500 0.300 1
248 30 30 PRO CG C 27.252 0.300 1
249 31 31 ARG H H 8.914 0.030 1
250 31 31 ARG HA H 4.421 0.030 1
251 31 31 ARG HB2 H 1.949 0.030 2
252 31 31 ARG HB3 H 1.830 0.030 2
253 31 31 ARG HD2 H 3.148 0.030 1
254 31 31 ARG HD3 H 3.148 0.030 1
255 31 31 ARG HG2 H 1.602 0.030 2
256 31 31 ARG HG3 H 1.519 0.030 2
257 31 31 ARG C C 176.820 0.300 1
258 31 31 ARG CA C 57.940 0.300 1
259 31 31 ARG CB C 31.535 0.300 1
260 31 31 ARG CD C 43.074 0.300 1
261 31 31 ARG CG C 27.629 0.300 1
262 31 31 ARG N N 120.907 0.300 1
263 32 32 CYS H H 8.059 0.030 1
264 32 32 CYS HA H 5.041 0.030 1
265 32 32 CYS HB2 H 3.397 0.030 2
266 32 32 CYS HB3 H 2.772 0.030 2
267 32 32 CYS C C 176.308 0.300 1
268 32 32 CYS CA C 58.638 0.300 1
269 32 32 CYS CB C 32.414 0.300 1
270 32 32 CYS N N 116.818 0.300 1
271 33 33 ASN H H 8.210 0.030 1
272 33 33 ASN HA H 4.619 0.030 1
273 33 33 ASN HB2 H 3.113 0.030 2
274 33 33 ASN HB3 H 3.041 0.030 2
275 33 33 ASN HD21 H 7.459 0.030 2
276 33 33 ASN HD22 H 6.784 0.030 2
277 33 33 ASN C C 173.787 0.300 1
278 33 33 ASN CA C 55.546 0.300 1
279 33 33 ASN CB C 38.281 0.300 1
280 33 33 ASN N N 118.673 0.300 1
281 33 33 ASN ND2 N 112.400 0.300 1
282 34 34 ALA H H 8.769 0.030 1
283 34 34 ALA HA H 4.744 0.030 1
284 34 34 ALA HB H 1.571 0.030 1
285 34 34 ALA C C 175.943 0.300 1
286 34 34 ALA CA C 51.806 0.300 1
287 34 34 ALA CB C 20.109 0.300 1
288 34 34 ALA N N 125.749 0.300 1
289 35 35 PRO HA H 5.434 0.030 1
290 35 35 PRO HB2 H 2.151 0.030 2
291 35 35 PRO HB3 H 1.790 0.030 2
292 35 35 PRO HD2 H 4.231 0.030 2
293 35 35 PRO HD3 H 3.725 0.030 2
294 35 35 PRO HG2 H 2.192 0.030 2
295 35 35 PRO HG3 H 2.002 0.030 2
296 35 35 PRO C C 177.022 0.300 1
297 35 35 PRO CA C 61.309 0.300 1
298 35 35 PRO CB C 32.732 0.300 1
299 35 35 PRO CD C 51.241 0.300 1
300 35 35 PRO CG C 27.812 0.300 1
301 36 36 TYR H H 8.721 0.030 1
302 36 36 TYR HA H 6.460 0.030 1
303 36 36 TYR HB2 H 3.079 0.030 2
304 36 36 TYR HB3 H 2.930 0.030 2
305 36 36 TYR HD1 H 7.159 0.030 1
306 36 36 TYR HD2 H 7.159 0.030 1
307 36 36 TYR HE1 H 6.106 0.030 1
308 36 36 TYR HE2 H 6.106 0.030 1
309 36 36 TYR C C 176.360 0.300 1
310 36 36 TYR CA C 56.659 0.300 1
311 36 36 TYR CB C 41.375 0.300 1
312 36 36 TYR CD1 C 134.016 0.300 1
313 36 36 TYR CD2 C 134.016 0.300 1
314 36 36 TYR CE1 C 118.063 0.300 1
315 36 36 TYR CE2 C 118.063 0.300 1
316 36 36 TYR N N 116.978 0.300 1
317 37 37 CYS H H 9.188 0.030 1
318 37 37 CYS HA H 4.869 0.030 1
319 37 37 CYS HB2 H 3.080 0.030 2
320 37 37 CYS HB3 H 2.720 0.030 2
321 37 37 CYS C C 176.114 0.300 1
322 37 37 CYS CA C 60.031 0.300 1
323 37 37 CYS CB C 34.424 0.300 1
324 37 37 CYS N N 119.128 0.300 1
325 38 38 SER H H 7.553 0.030 1
326 38 38 SER HA H 5.028 0.030 1
327 38 38 SER HB2 H 4.351 0.030 2
328 38 38 SER HB3 H 4.219 0.030 2
329 38 38 SER C C 173.960 0.300 1
330 38 38 SER CA C 57.856 0.300 1
331 38 38 SER CB C 65.263 0.300 1
332 38 38 SER N N 115.493 0.300 1
333 39 39 LEU HA H 4.121 0.030 1
334 39 39 LEU HB2 H 1.679 0.030 1
335 39 39 LEU HB3 H 1.679 0.030 1
336 39 39 LEU HD1 H 0.840 0.030 1
337 39 39 LEU HD2 H 0.810 0.030 1
338 39 39 LEU HG H 1.598 0.030 1
339 39 39 LEU C C 178.253 0.300 1
340 39 39 LEU CA C 58.006 0.300 1
341 39 39 LEU CB C 41.213 0.300 1
342 39 39 LEU CD1 C 23.754 0.300 2
343 39 39 LEU CD2 C 24.214 0.300 2
344 39 39 LEU CG C 27.110 0.300 1
345 40 40 ARG H H 8.315 0.030 1
346 40 40 ARG HA H 4.001 0.030 1
347 40 40 ARG HB2 H 1.970 0.030 1
348 40 40 ARG HB3 H 1.970 0.030 1
349 40 40 ARG HD2 H 3.237 0.030 2
350 40 40 ARG HD3 H 3.207 0.030 2
351 40 40 ARG HG2 H 1.839 0.030 2
352 40 40 ARG HG3 H 1.592 0.030 2
353 40 40 ARG C C 179.108 0.300 1
354 40 40 ARG CA C 59.951 0.300 1
355 40 40 ARG CB C 29.300 0.300 1
356 40 40 ARG CD C 43.312 0.300 1
357 40 40 ARG CG C 26.380 0.300 1
358 40 40 ARG N N 118.997 0.300 1
359 41 41 CYS H H 7.489 0.030 1
360 41 41 CYS HA H 4.284 0.030 1
361 41 41 CYS HB2 H 3.171 0.030 1
362 41 41 CYS HB3 H 3.171 0.030 1
363 41 41 CYS C C 177.488 0.300 1
364 41 41 CYS CA C 64.476 0.300 1
365 41 41 CYS CB C 32.024 0.300 1
366 41 41 CYS N N 119.762 0.300 1
367 42 42 TYR H H 8.520 0.030 1
368 42 42 TYR HA H 3.210 0.030 1
369 42 42 TYR HB2 H 2.899 0.030 2
370 42 42 TYR HB3 H 2.509 0.030 2
371 42 42 TYR HD1 H 6.188 0.030 1
372 42 42 TYR HD2 H 6.188 0.030 1
373 42 42 TYR HE1 H 6.745 0.030 1
374 42 42 TYR HE2 H 6.745 0.030 1
375 42 42 TYR C C 179.175 0.300 1
376 42 42 TYR CA C 61.115 0.300 1
377 42 42 TYR CB C 37.987 0.300 1
378 42 42 TYR CD1 C 132.501 0.300 1
379 42 42 TYR CD2 C 132.501 0.300 1
380 42 42 TYR CE1 C 118.149 0.300 1
381 42 42 TYR CE2 C 118.149 0.300 1
382 42 42 TYR N N 121.863 0.300 1
383 43 43 ARG H H 8.172 0.030 1
384 43 43 ARG HA H 3.818 0.030 1
385 43 43 ARG HB2 H 1.950 0.030 2
386 43 43 ARG HB3 H 1.891 0.030 2
387 43 43 ARG HD2 H 3.140 0.030 1
388 43 43 ARG HD3 H 3.140 0.030 1
389 43 43 ARG HG2 H 1.848 0.030 2
390 43 43 ARG HG3 H 1.630 0.030 2
391 43 43 ARG C C 177.844 0.300 1
392 43 43 ARG CA C 59.101 0.300 1
393 43 43 ARG CB C 29.902 0.300 1
394 43 43 ARG CD C 43.475 0.300 1
395 43 43 ARG CG C 28.055 0.300 1
396 43 43 ARG N N 117.788 0.300 1
397 44 44 THR H H 7.472 0.030 1
398 44 44 THR HA H 4.162 0.030 1
399 44 44 THR HB H 4.386 0.030 1
400 44 44 THR HG2 H 1.304 0.030 1
401 44 44 THR C C 175.991 0.300 1
402 44 44 THR CA C 63.188 0.300 1
403 44 44 THR CB C 69.100 0.300 1
404 44 44 THR CG2 C 21.928 0.300 1
405 44 44 THR N N 110.736 0.300 1
406 45 45 HIS H H 7.380 0.030 1
407 45 45 HIS HA H 3.833 0.030 1
408 45 45 HIS HB2 H 2.253 0.030 2
409 45 45 HIS HB3 H 1.610 0.030 2
410 45 45 HIS HD2 H 6.523 0.030 1
411 45 45 HIS HE1 H 7.373 0.030 1
412 45 45 HIS C C 174.228 0.300 1
413 45 45 HIS CA C 57.330 0.300 1
414 45 45 HIS CB C 25.786 0.300 1
415 45 45 HIS CD2 C 127.363 0.300 1
416 45 45 HIS CE1 C 139.325 0.300 1
417 45 45 HIS N N 121.036 0.300 1
418 46 46 GLY H H 7.066 0.030 1
419 46 46 GLY HA2 H 3.770 0.030 2
420 46 46 GLY HA3 H 3.661 0.030 2
421 46 46 GLY C C 173.700 0.300 1
422 46 46 GLY CA C 45.126 0.300 1
423 46 46 GLY N N 106.272 0.300 1
424 47 47 THR H H 8.206 0.030 1
425 47 47 THR HA H 4.061 0.030 1
426 47 47 THR HB H 4.218 0.030 1
427 47 47 THR HG2 H 1.139 0.030 1
428 47 47 THR C C 174.491 0.300 1
429 47 47 THR CA C 62.341 0.300 1
430 47 47 THR CB C 68.698 0.300 1
431 47 47 THR CG2 C 21.667 0.300 1
432 47 47 THR N N 114.181 0.300 1
433 48 48 CYS H H 7.500 0.030 1
434 48 48 CYS HA H 4.044 0.030 1
435 48 48 CYS HB2 H 2.580 0.030 1
436 48 48 CYS HB3 H 2.580 0.030 1
437 48 48 CYS C C 175.422 0.300 1
438 48 48 CYS CA C 59.649 0.300 1
439 48 48 CYS CB C 30.659 0.300 1
440 48 48 CYS N N 123.451 0.300 1
441 49 49 ALA H H 7.936 0.030 1
442 49 49 ALA HA H 4.200 0.030 1
443 49 49 ALA HB H 1.227 0.030 1
444 49 49 ALA C C 177.739 0.300 1
445 49 49 ALA CA C 52.600 0.300 1
446 49 49 ALA CB C 19.592 0.300 1
447 49 49 ALA N N 121.875 0.300 1
448 50 50 GLU H H 8.182 0.030 1
449 50 50 GLU HA H 4.110 0.030 1
450 50 50 GLU HB2 H 1.946 0.030 2
451 50 50 GLU HB3 H 1.891 0.030 2
452 50 50 GLU HG2 H 2.210 0.030 1
453 50 50 GLU HG3 H 2.210 0.030 1
454 50 50 GLU C C 176.479 0.300 1
455 50 50 GLU CA C 57.323 0.300 1
456 50 50 GLU CB C 29.933 0.300 1
457 50 50 GLU CG C 36.352 0.300 1
458 50 50 GLU N N 119.164 0.300 1
459 51 51 ASN H H 8.222 0.030 1
460 51 51 ASN HA H 4.603 0.030 1
461 51 51 ASN HB2 H 2.680 0.030 2
462 51 51 ASN HB3 H 2.643 0.030 2
463 51 51 ASN HD21 H 7.449 0.030 2
464 51 51 ASN HD22 H 6.771 0.030 2
465 51 51 ASN C C 174.783 0.300 1
466 51 51 ASN CA C 53.531 0.300 1
467 51 51 ASN CB C 38.777 0.300 1
468 51 51 ASN N N 117.850 0.300 1
469 51 51 ASN ND2 N 112.472 0.300 1
470 52 52 PHE H H 8.000 0.030 1
471 52 52 PHE HA H 4.521 0.030 1
472 52 52 PHE HB2 H 3.038 0.030 1
473 52 52 PHE HB3 H 3.038 0.030 1
474 52 52 PHE HD1 H 7.142 0.030 1
475 52 52 PHE HD2 H 7.142 0.030 1
476 52 52 PHE HE1 H 7.297 0.030 1
477 52 52 PHE HE2 H 7.297 0.030 1
478 52 52 PHE C C 175.276 0.300 1
479 52 52 PHE CA C 58.262 0.300 1
480 52 52 PHE CB C 39.483 0.300 1
481 52 52 PHE CD1 C 131.786 0.300 1
482 52 52 PHE CD2 C 131.786 0.300 1
483 52 52 PHE CE1 C 131.643 0.300 1
484 52 52 PHE CE2 C 131.643 0.300 1
485 52 52 PHE N N 120.004 0.300 1
486 53 53 TYR H H 8.040 0.030 1
487 53 53 TYR HA H 4.440 0.030 1
488 53 53 TYR HB2 H 2.924 0.030 2
489 53 53 TYR HB3 H 2.829 0.030 2
490 53 53 TYR HD1 H 7.065 0.030 1
491 53 53 TYR HD2 H 7.065 0.030 1
492 53 53 TYR HE1 H 6.753 0.030 1
493 53 53 TYR HE2 H 6.753 0.030 1
494 53 53 TYR C C 175.361 0.300 1
495 53 53 TYR CA C 58.161 0.300 1
496 53 53 TYR CB C 38.802 0.300 1
497 53 53 TYR CD1 C 133.390 0.300 1
498 53 53 TYR CD2 C 133.390 0.300 1
499 53 53 TYR CE1 C 118.231 0.300 1
500 53 53 TYR CE2 C 118.231 0.300 1
501 53 53 TYR N N 122.137 0.300 1
502 54 54 SER H H 7.988 0.030 1
503 54 54 SER HA H 4.382 0.030 1
504 54 54 SER HB2 H 3.812 0.030 2
505 54 54 SER HB3 H 3.763 0.030 2
506 54 54 SER C C 173.977 0.300 1
507 54 54 SER CA C 57.908 0.300 1
508 54 54 SER CB C 63.994 0.300 1
509 54 54 SER N N 119.073 0.300 1
510 55 55 GLY H H 7.106 0.030 1
511 55 55 GLY HA2 H 3.914 0.030 1
512 55 55 GLY HA3 H 3.914 0.030 1
513 55 55 GLY C C 178.268 0.300 1
514 55 55 GLY CA C 44.572 0.300 1
515 55 55 GLY N N 109.624 0.300 1
516 56 56 PRO HA H 4.471 0.030 1
517 56 56 PRO HB2 H 2.280 0.030 2
518 56 56 PRO HB3 H 1.964 0.030 2
519 56 56 PRO HD2 H 3.599 0.030 1
520 56 56 PRO HD3 H 3.599 0.030 1
521 56 56 PRO HG2 H 2.017 0.030 1
522 56 56 PRO HG3 H 2.017 0.030 1
523 56 56 PRO C C 177.496 0.300 1
524 56 56 PRO CA C 63.258 0.300 1
525 56 56 PRO CB C 32.215 0.300 1
526 56 56 PRO CD C 49.693 0.300 1
527 56 56 PRO CG C 27.148 0.300 1
528 57 57 SER H H 8.533 0.030 1
529 57 57 SER HA H 4.561 0.030 1
530 57 57 SER HB2 H 3.921 0.030 1
531 57 57 SER HB3 H 3.921 0.030 1
532 57 57 SER C C 174.605 0.300 1
533 57 57 SER CA C 58.361 0.300 1
534 57 57 SER CB C 63.919 0.300 1
535 57 57 SER N N 116.652 0.300 1
stop_
save_