data_6955
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution Structure of the gene product of E. coli gene ydhA
;
_BMRB_accession_number 6955
_BMRB_flat_file_name bmr6955.str
_Entry_type original
_Submission_date 2006-01-27
_Accession_date 2006-01-27
_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 Shaw G. S. .
2 Revington M. J. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 441
"13C chemical shifts" 316
"15N chemical shifts" 79
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2006-11-06 original author .
stop_
_Original_release_date 2006-11-06
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'The solution structure of the protein ydhA from Escherichia coli'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 16937244
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Revington M. J. .
2 Semesi A. . .
3 Yee A. . .
4 Arrowsmith C. H. .
5 Shaw G. S. .
stop_
_Journal_abbreviation 'J. Biomol. NMR'
_Journal_volume 35
_Journal_issue 4
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 295
_Page_last 300
_Year 2006
_Details .
loop_
_Keyword
'8 strand beta-barrel'
OCSP
'Ontario Centre for Structural Proteomics'
'Structural Genomics'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_ydhA
_Saveframe_category molecular_system
_Mol_system_name 'Hypothetical protein ydhA'
_Abbreviation_common ydhA
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Hypothetical protein ydhA' $ydhA
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'all disulfide bound'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_ydhA
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'Hypothetical protein ydhA'
_Abbreviation_common ydhA
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 102
_Mol_residue_sequence
;
MGSSHHHHHHSSGLVPRGSH
MQTDTLEYQCDEKPLTVKLN
NPRQEVSFVYDNQLLHLKQG
ISASGARYTDGIYVFWSKGD
EATVYKRDRIVLNNCQLQNP
QR
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 -19 MET 2 -18 GLY 3 -17 SER 4 -16 SER 5 -15 HIS
6 -14 HIS 7 -13 HIS 8 -12 HIS 9 -11 HIS 10 -10 HIS
11 -9 SER 12 -8 SER 13 -7 GLY 14 -6 LEU 15 -5 VAL
16 -4 PRO 17 -3 ARG 18 -2 GLY 19 -1 SER 20 0 HIS
21 1 MET 22 2 GLN 23 3 THR 24 4 ASP 25 5 THR
26 6 LEU 27 7 GLU 28 8 TYR 29 9 GLN 30 10 CYS
31 11 ASP 32 12 GLU 33 13 LYS 34 14 PRO 35 15 LEU
36 16 THR 37 17 VAL 38 18 LYS 39 19 LEU 40 20 ASN
41 21 ASN 42 22 PRO 43 23 ARG 44 24 GLN 45 25 GLU
46 26 VAL 47 27 SER 48 28 PHE 49 29 VAL 50 30 TYR
51 31 ASP 52 32 ASN 53 33 GLN 54 34 LEU 55 35 LEU
56 36 HIS 57 37 LEU 58 38 LYS 59 39 GLN 60 40 GLY
61 41 ILE 62 42 SER 63 43 ALA 64 44 SER 65 45 GLY
66 46 ALA 67 47 ARG 68 48 TYR 69 49 THR 70 50 ASP
71 51 GLY 72 52 ILE 73 53 TYR 74 54 VAL 75 55 PHE
76 56 TRP 77 57 SER 78 58 LYS 79 59 GLY 80 60 ASP
81 61 GLU 82 62 ALA 83 63 THR 84 64 VAL 85 65 TYR
86 66 LYS 87 67 ARG 88 68 ASP 89 69 ARG 90 70 ILE
91 71 VAL 92 72 LEU 93 73 ASN 94 74 ASN 95 75 CYS
96 76 GLN 97 77 LEU 98 78 GLN 99 79 ASN 100 80 PRO
101 81 GLN 102 82 ARG
stop_
_Sequence_homology_query_date 2008-08-19
_Sequence_homology_query_revised_last_date 2008-08-19
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
SWISS-PROT P28224 'Uncharacterized protein ydhA' 81.37 109 98.80 98.80 4.19e-43
REF YP_001724963 'hypothetical protein EcolC_1990 [Escherichia coli ATCC 8739]' 81.37 107 98.80 98.80 5.25e-43
REF YP_001462930 'lysozyme inhibitor [Escherichia coli E24377A]' 81.37 107 98.80 98.80 8.81e-43
REF YP_001458419 'lysozyme inhibitor [Escherichia coli HS]' 81.37 107 98.80 98.80 5.25e-43
REF NP_416156 'predicted lipoprotein [Escherichia coli str. K-12 substr. MG1655]' 81.37 109 98.80 98.80 4.19e-43
REF AP_002261 'predicted lipoprotein [Escherichia coli W3110]' 81.37 109 98.80 98.80 4.19e-43
GenBank ABV06036 'putative lipoprotein [Escherichia coli HS]' 81.37 107 98.80 98.80 5.25e-43
GenBank ABB66112 'conserved hypothetical protein [Shigella boydii Sb227]' 80.39 82 100.00 100.00 1.32e-42
GenBank AAZ88217 'conserved hypothetical protein [Shigella sonnei Ss046]' 80.39 82 98.78 98.78 6.98e-42
GenBank AAC74711 'predicted lipoprotein [Escherichia coli str. K-12 substr. MG1655]' 81.37 109 98.80 98.80 4.19e-43
GenBank AAA24708 'ORF; putative' 80.39 82 100.00 100.00 1.32e-42
DBJ BAA15400 'predicted lipoprotein [Escherichia coli W3110]' 81.37 109 98.80 98.80 4.19e-43
PDB 2F09 'Solution Structure Of The Gene Product Of E. Coli Gene Ydha' 99.02 102 100.00 100.00 2.35e-54
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$ydhA 'Escherichia coli' 562 Bacteria . Escherichia coli
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
$ydhA 'recombinant technology' 'E. coli' Escherichia coli . .
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
$ydhA 0.5 mM '[U-13C; U-15N]'
'sodium phosphate' 10 mM .
NaCl 400 mM .
dithiothreitol 10 mM .
'sodium azide' 0.01 % .
benzamidine 1 mM .
H2O 90 % .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_VNMR
_Saveframe_category software
_Name VNMR
_Version 6.1B
loop_
_Task
collection
stop_
_Details 'Varian Inc.'
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version 2.3
loop_
_Task
processing
stop_
_Details 'Frank Delaglio Stephan Grzesiek, Guang Zhu, Geerten W. Vuister, John Pfeifer, and Ad Bax.'
save_
save_NMRVIEW
_Saveframe_category software
_Name NMRView
_Version 5.2.2
loop_
_Task
'data analysis'
stop_
_Details 'B.A. Johnson'
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 2.032.3
loop_
_Task
refinement
stop_
_Details 'Guntert, P., Mumenthaler, C. and Wuthrich, K.'
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version 1.1
loop_
_Task
refinement
stop_
_Details
;
A. T. Brunger, P. D. Adams, G. M. Clore, W. L. Delano, P. Gros,
R. W. Grosse-Kunstleve, J. -S. Jiang, J. Kuszewski, M. Nilges,
N. S. Pannu, R. J. Read, L. M. Rice, T. Simonson, G. L. Warren.
;
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_13C-separated_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_Sample_label $sample_1
save_
save_3D_15N-separated_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 410 . mM
pH 6.5 . pH
pressure 1 . atm
temperature 298.0 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Saveframe_category chemical_shift_reference
_Details .
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
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
DSS C 13 'methyl protons' ppm 0.0 . indirect cylindrical . . 0.25144952 $entry_citation $entry_citation
DSS H 1 'methyl protons' ppm 0.0 external direct cylindrical . parallel 1.0 $entry_citation $entry_citation
DSS N 15 'methyl protons' ppm 0.0 . indirect cylindrical . . 0.10132905 $entry_citation $entry_citation
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_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'Hypothetical protein ydhA'
_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 22 GLN CA C 56.517 0.060 1
2 2 22 GLN HA H 4.438 0.030 1
3 2 22 GLN CB C 29.393 0.060 1
4 2 22 GLN HB2 H 2.275 0.030 1
5 2 22 GLN HB3 H 2.089 0.030 1
6 2 22 GLN CG C 33.940 0.060 1
7 2 22 GLN HG3 H 2.428 0.030 1
8 2 22 GLN NE2 N 112.659 0.10 1
9 2 22 GLN HE21 H 7.615 0.030 1
10 2 22 GLN HE22 H 6.883 0.030 1
11 2 22 GLN C C 175.358 0.060 1
12 3 23 THR N N 114.830 0.10 1
13 3 23 THR H H 7.998 0.030 1
14 3 23 THR CA C 61.035 0.060 1
15 3 23 THR HA H 5.051 0.030 1
16 3 23 THR CB C 70.652 0.060 1
17 3 23 THR HB H 4.111 0.030 1
18 3 23 THR CG2 C 21.737 0.060 1
19 3 23 THR HG2 H 1.121 0.030 1
20 3 23 THR C C 173.766 0.060 1
21 4 24 ASP N N 124.622 0.10 1
22 4 24 ASP H H 8.856 0.030 1
23 4 24 ASP CA C 53.720 0.060 1
24 4 24 ASP HA H 4.975 0.030 1
25 4 24 ASP CB C 43.627 0.060 1
26 4 24 ASP HB2 H 2.598 0.030 1
27 4 24 ASP HB3 H 2.665 0.030 1
28 4 24 ASP C C 175.252 0.060 1
29 5 25 THR N N 118.247 0.10 1
30 5 25 THR H H 8.604 0.030 1
31 5 25 THR CA C 62.779 0.060 1
32 5 25 THR HA H 4.811 0.030 1
33 5 25 THR CB C 69.747 0.060 1
34 5 25 THR HB H 4.003 0.030 1
35 5 25 THR CG2 C 22.200 0.060 1
36 5 25 THR HG2 H 1.036 0.030 1
37 5 25 THR C C 173.106 0.060 1
38 6 26 LEU N N 130.358 0.10 1
39 6 26 LEU H H 9.598 0.030 1
40 6 26 LEU CA C 53.943 0.060 1
41 6 26 LEU HA H 4.458 0.030 1
42 6 26 LEU CB C 43.617 0.060 1
43 6 26 LEU HB2 H 1.228 0.030 1
44 6 26 LEU HB3 H 1.793 0.030 1
45 6 26 LEU CG C 27.589 0.060 1
46 6 26 LEU HG H 1.579 0.030 1
47 6 26 LEU CD1 C 25.974 0.060 1
48 6 26 LEU HD1 H 0.922 0.030 1
49 6 26 LEU CD2 C 23.658 0.060 1
50 6 26 LEU HD2 H 0.901 0.030 1
51 6 26 LEU C C 174.514 0.060 1
52 7 27 GLU N N 122.226 0.10 1
53 7 27 GLU H H 8.535 0.030 1
54 7 27 GLU CA C 54.620 0.060 1
55 7 27 GLU HA H 5.082 0.030 1
56 7 27 GLU CB C 30.247 0.060 1
57 7 27 GLU HB2 H 1.733 0.030 1
58 7 27 GLU HB3 H 1.868 0.030 1
59 7 27 GLU CG C 34.890 0.060 1
60 7 27 GLU HG2 H 2.064 0.030 1
61 7 27 GLU HG3 H 2.198 0.030 1
62 7 27 GLU C C 174.575 0.060 1
63 8 28 TYR N N 120.206 0.10 1
64 8 28 TYR H H 9.350 0.030 1
65 8 28 TYR CA C 57.252 0.060 1
66 8 28 TYR HA H 4.396 0.030 1
67 8 28 TYR CB C 42.662 0.060 1
68 8 28 TYR HB2 H 2.603 0.030 1
69 8 28 TYR HB3 H 3.161 0.030 1
70 8 28 TYR HD1 H 7.420 0.030 3
71 8 28 TYR C C 177.156 0.060 1
72 9 29 GLN N N 121.101 0.10 1
73 9 29 GLN H H 8.574 0.030 1
74 9 29 GLN CA C 55.809 0.060 1
75 9 29 GLN HA H 4.656 0.030 1
76 9 29 GLN CB C 30.384 0.060 1
77 9 29 GLN HB2 H 1.985 0.030 1
78 9 29 GLN HB3 H 2.132 0.030 1
79 9 29 GLN CG C 33.435 0.060 1
80 9 29 GLN HG2 H 2.271 0.030 1
81 9 29 GLN HG3 H 2.389 0.030 1
82 9 29 GLN C C 175.478 0.060 1
83 10 30 CYS N N 126.286 0.10 1
84 10 30 CYS H H 7.863 0.030 1
85 10 30 CYS CA C 54.908 0.060 1
86 10 30 CYS HA H 5.221 0.030 1
87 10 30 CYS CB C 45.434 0.060 1
88 10 30 CYS HB2 H 3.367 0.030 1
89 10 30 CYS HB3 H 3.748 0.030 1
90 10 30 CYS C C 173.797 0.060 1
91 11 31 ASP N N 122.756 0.10 1
92 11 31 ASP H H 8.864 0.030 1
93 11 31 ASP CA C 58.216 0.060 1
94 11 31 ASP HA H 4.310 0.030 1
95 11 31 ASP CB C 39.315 0.060 1
96 11 31 ASP HB2 H 3.062 0.030 1
97 11 31 ASP HB3 H 2.680 0.030 1
98 11 31 ASP C C 179.020 0.060 1
99 12 32 GLU N N 116.802 0.10 1
100 12 32 GLU H H 9.652 0.030 1
101 12 32 GLU CA C 60.367 0.060 1
102 12 32 GLU HA H 4.052 0.030 1
103 12 32 GLU CB C 30.082 0.060 1
104 12 32 GLU HB2 H 2.077 0.030 1
105 12 32 GLU HB3 H 2.255 0.030 1
106 12 32 GLU CG C 37.704 0.060 1
107 12 32 GLU HG2 H 2.309 0.030 1
108 12 32 GLU HG3 H 2.735 0.030 1
109 12 32 GLU C C 176.923 0.060 1
110 13 33 LYS N N 113.383 0.10 1
111 13 33 LYS H H 7.005 0.030 1
112 13 33 LYS CA C 54.601 0.060 1
113 13 33 LYS HA H 5.196 0.030 1
114 13 33 LYS CB C 31.661 0.060 1
115 13 33 LYS HB2 H 2.029 0.030 1
116 13 33 LYS HB3 H 1.857 0.030 1
117 13 33 LYS HG2 H 1.186 0.030 1
118 13 33 LYS HG3 H 1.364 0.030 1
119 13 33 LYS CD C 29.352 0.060 1
120 13 33 LYS HD2 H 1.051 0.030 1
121 13 33 LYS HD3 H 1.010 0.030 1
122 13 33 LYS CE C 42.996 0.060 1
123 13 33 LYS HE2 H 2.367 0.030 1
124 13 33 LYS HE3 H 2.598 0.030 1
125 14 34 PRO CA C 62.993 0.060 1
126 14 34 PRO HA H 4.883 0.030 1
127 14 34 PRO CB C 32.245 0.060 1
128 14 34 PRO HB2 H 2.147 0.030 1
129 14 34 PRO HB3 H 2.311 0.030 1
130 14 34 PRO CG C 27.561 0.060 1
131 14 34 PRO HG2 H 2.049 0.030 1
132 14 34 PRO HG3 H 2.138 0.030 1
133 14 34 PRO CD C 50.976 0.060 1
134 14 34 PRO HD2 H 4.145 0.030 1
135 14 34 PRO HD3 H 3.801 0.030 1
136 14 34 PRO C C 174.770 0.060 1
137 15 35 LEU N N 121.945 0.10 1
138 15 35 LEU H H 8.485 0.030 1
139 15 35 LEU CA C 54.918 0.060 1
140 15 35 LEU HA H 4.723 0.030 1
141 15 35 LEU CB C 47.644 0.060 1
142 15 35 LEU HB2 H 1.277 0.030 1
143 15 35 LEU HB3 H 1.589 0.030 1
144 15 35 LEU CG C 27.473 0.060 1
145 15 35 LEU HG H 1.070 0.030 1
146 15 35 LEU CD1 C 25.135 0.060 1
147 15 35 LEU HD1 H 0.040 0.030 1
148 15 35 LEU CD2 C 22.325 0.060 1
149 15 35 LEU HD2 H 0.584 0.030 1
150 15 35 LEU C C 174.521 0.060 1
151 16 36 THR N N 126.005 0.10 1
152 16 36 THR H H 8.582 0.030 1
153 16 36 THR CA C 62.230 0.060 1
154 16 36 THR HA H 5.061 0.030 1
155 16 36 THR CB C 69.870 0.060 1
156 16 36 THR HB H 3.885 0.030 1
157 16 36 THR CG2 C 22.267 0.060 1
158 16 36 THR HG2 H 1.137 0.030 1
159 16 36 THR C C 173.931 0.060 1
160 17 37 VAL N N 128.059 0.10 1
161 17 37 VAL H H 9.484 0.030 1
162 17 37 VAL CA C 60.913 0.060 1
163 17 37 VAL HA H 4.529 0.030 1
164 17 37 VAL CB C 34.999 0.060 1
165 17 37 VAL HB H 1.995 0.030 1
166 17 37 VAL CG2 C 21.741 0.060 1
167 17 37 VAL HG2 H 0.395 0.030 1
168 17 37 VAL CG1 C 20.767 0.060 1
169 17 37 VAL HG1 H 0.421 0.030 1
170 17 37 VAL C C 174.063 0.060 1
171 18 38 LYS N N 125.808 0.10 1
172 18 38 LYS H H 8.909 0.030 1
173 18 38 LYS CA C 54.469 0.060 1
174 18 38 LYS HA H 5.065 0.030 1
175 18 38 LYS CB C 33.191 0.060 1
176 18 38 LYS HB2 H 1.608 0.030 1
177 18 38 LYS HB3 H 1.817 0.030 1
178 18 38 LYS CG C 25.027 0.060 1
179 18 38 LYS HG2 H 1.341 0.030 1
180 18 38 LYS HG3 H 1.426 0.030 1
181 18 38 LYS CD C 28.996 0.060 1
182 18 38 LYS HD2 H 1.545 0.030 1
183 18 38 LYS HD3 H 1.653 0.030 1
184 18 38 LYS CE C 44.845 0.060 1
185 18 38 LYS HE2 H 2.885 0.030 1
186 18 38 LYS HE3 H 2.889 0.030 1
187 18 38 LYS C C 175.351 0.060 1
188 19 39 LEU N N 128.357 0.10 1
189 19 39 LEU H H 9.107 0.030 1
190 19 39 LEU CA C 53.991 0.060 1
191 19 39 LEU HA H 4.786 0.030 1
192 19 39 LEU CB C 44.414 0.060 1
193 19 39 LEU HB2 H 1.190 0.030 1
194 19 39 LEU HB3 H 1.797 0.030 1
195 19 39 LEU CG C 28.077 0.060 1
196 19 39 LEU HG H 1.426 0.030 1
197 19 39 LEU CD1 C 26.009 0.060 1
198 19 39 LEU HD1 H 0.881 0.030 1
199 19 39 LEU CD2 C 23.640 0.060 1
200 19 39 LEU HD2 H 0.764 0.030 1
201 19 39 LEU C C 174.425 0.060 1
202 20 40 ASN N N 126.014 0.10 1
203 20 40 ASN H H 9.034 0.030 1
204 20 40 ASN CA C 51.924 0.060 1
205 20 40 ASN HA H 5.037 0.030 1
206 20 40 ASN CB C 39.299 0.060 1
207 20 40 ASN HB2 H 2.649 0.030 1
208 20 40 ASN HB3 H 3.048 0.030 1
209 20 40 ASN C C 174.900 0.060 1
210 21 41 ASN N N 123.151 0.10 1
211 21 41 ASN H H 8.798 0.030 1
212 21 41 ASN CA C 58.458 0.060 1
213 21 41 ASN HA H 5.046 0.030 1
214 21 41 ASN CB C 37.013 0.060 1
215 21 41 ASN HB2 H 2.647 0.030 1
216 21 41 ASN HB3 H 3.051 0.030 1
217 22 42 PRO CA C 66.521 0.060 1
218 22 42 PRO HA H 4.401 0.030 1
219 22 42 PRO CB C 31.207 0.060 1
220 22 42 PRO HB2 H 1.879 0.030 1
221 22 42 PRO HB3 H 2.422 0.030 1
222 22 42 PRO CG C 28.520 0.060 1
223 22 42 PRO HG2 H 2.212 0.030 1
224 22 42 PRO HG3 H 2.059 0.030 1
225 22 42 PRO CD C 50.555 0.060 1
226 22 42 PRO HD2 H 4.125 0.030 1
227 22 42 PRO HD3 H 4.151 0.030 1
228 22 42 PRO C C 178.390 0.060 1
229 23 43 ARG N N 112.297 0.10 1
230 23 43 ARG H H 7.437 0.030 1
231 23 43 ARG CA C 55.895 0.060 1
232 23 43 ARG HA H 4.379 0.030 1
233 23 43 ARG CB C 31.084 0.060 1
234 23 43 ARG HB2 H 1.887 0.030 1
235 23 43 ARG HB3 H 2.085 0.030 1
236 23 43 ARG CG C 28.072 0.060 1
237 23 43 ARG HG2 H 1.603 0.030 1
238 23 43 ARG HG3 H 1.362 0.030 1
239 23 43 ARG CD C 43.276 0.060 1
240 23 43 ARG HD2 H 3.273 0.030 1
241 23 43 ARG HD3 H 3.209 0.030 1
242 23 43 ARG C C 174.908 0.060 1
243 24 44 GLN N N 118.086 0.10 1
244 24 44 GLN H H 8.290 0.030 1
245 24 44 GLN CA C 56.725 0.060 1
246 24 44 GLN HA H 4.234 0.030 1
247 24 44 GLN CB C 26.958 0.060 1
248 24 44 GLN HB2 H 2.410 0.030 1
249 24 44 GLN HB3 H 2.501 0.030 1
250 24 44 GLN CG C 34.511 0.060 1
251 24 44 GLN HG2 H 2.355 0.030 1
252 24 44 GLN HG3 H 2.516 0.030 1
253 24 44 GLN C C 174.137 0.060 1
254 25 45 GLU N N 115.674 0.10 1
255 25 45 GLU H H 7.749 0.030 1
256 25 45 GLU CA C 54.368 0.060 1
257 25 45 GLU HA H 5.747 0.030 1
258 25 45 GLU CB C 36.530 0.060 1
259 25 45 GLU HB2 H 1.812 0.030 1
260 25 45 GLU HB3 H 1.922 0.030 1
261 25 45 GLU HG2 H 2.072 0.030 1
262 25 45 GLU HG3 H 2.228 0.030 1
263 25 45 GLU C C 175.793 0.060 1
264 26 46 VAL N N 117.000 0.10 1
265 26 46 VAL H H 8.620 0.030 1
266 26 46 VAL CA C 58.867 0.060 1
267 26 46 VAL HA H 5.254 0.030 1
268 26 46 VAL CB C 34.800 0.060 1
269 26 46 VAL HB H 1.346 0.030 1
270 26 46 VAL CG2 C 19.305 0.060 1
271 26 46 VAL HG2 H 0.225 0.030 1
272 26 46 VAL CG1 C 20.709 0.060 1
273 26 46 VAL HG1 H 0.002 0.030 1
274 26 46 VAL C C 176.266 0.060 1
275 27 47 SER N N 115.794 0.10 1
276 27 47 SER H H 8.787 0.030 1
277 27 47 SER CA C 56.314 0.060 1
278 27 47 SER HA H 5.315 0.030 1
279 27 47 SER CB C 66.293 0.060 1
280 27 47 SER HB2 H 3.578 0.030 1
281 27 47 SER HB3 H 3.568 0.030 1
282 27 47 SER C C 173.382 0.060 1
283 28 48 PHE N N 116.719 0.10 1
284 28 48 PHE H H 7.420 0.030 1
285 28 48 PHE CA C 55.863 0.060 1
286 28 48 PHE HA H 4.760 0.030 1
287 28 48 PHE CB C 39.852 0.060 1
288 28 48 PHE HB2 H 2.916 0.030 1
289 28 48 PHE HB3 H 3.705 0.030 1
290 28 48 PHE HD1 H 7.200 0.030 3
291 28 48 PHE C C 172.248 0.060 1
292 29 49 VAL N N 120.689 0.10 1
293 29 49 VAL H H 8.846 0.030 1
294 29 49 VAL CA C 61.094 0.060 1
295 29 49 VAL HA H 4.883 0.030 1
296 29 49 VAL CB C 32.655 0.060 1
297 29 49 VAL HB H 1.884 0.030 1
298 29 49 VAL CG2 C 20.849 0.060 1
299 29 49 VAL HG2 H 0.716 0.030 1
300 29 49 VAL CG1 C 22.230 0.060 1
301 29 49 VAL HG1 H 0.742 0.030 1
302 29 49 VAL C C 175.917 0.060 1
303 30 50 TYR N N 127.171 0.10 1
304 30 50 TYR H H 8.685 0.030 1
305 30 50 TYR CA C 58.877 0.060 1
306 30 50 TYR HA H 4.397 0.030 1
307 30 50 TYR CB C 42.104 0.060 1
308 30 50 TYR HB2 H 2.503 0.030 1
309 30 50 TYR HB3 H 2.984 0.030 1
310 30 50 TYR C C 174.386 0.060 1
311 31 51 ASP N N 128.216 0.10 1
312 31 51 ASP H H 8.206 0.030 1
313 31 51 ASP CA C 55.311 0.060 1
314 31 51 ASP HA H 3.984 0.030 1
315 31 51 ASP CB C 39.022 0.060 1
316 31 51 ASP HB2 H 2.217 0.030 1
317 31 51 ASP HB3 H 2.990 0.030 1
318 31 51 ASP C C 175.370 0.060 1
319 32 52 ASN N N 108.599 0.10 1
320 32 52 ASN H H 8.521 0.030 1
321 32 52 ASN CA C 54.766 0.060 1
322 32 52 ASN HA H 4.041 0.030 1
323 32 52 ASN CB C 37.982 0.060 1
324 32 52 ASN HB2 H 2.848 0.030 1
325 32 52 ASN HB3 H 3.042 0.030 1
326 32 52 ASN C C 173.580 0.060 1
327 33 53 GLN N N 118.367 0.10 1
328 33 53 GLN H H 7.732 0.030 1
329 33 53 GLN CA C 54.372 0.060 1
330 33 53 GLN HA H 4.546 0.030 1
331 33 53 GLN CB C 32.185 0.060 1
332 33 53 GLN HB2 H 2.100 0.030 1
333 33 53 GLN HB3 H 2.343 0.030 1
334 33 53 GLN CG C 39.257 0.060 1
335 33 53 GLN HG2 H 2.315 0.030 1
336 33 53 GLN HG3 H 1.990 0.030 1
337 33 53 GLN C C 172.938 0.060 1
338 34 54 LEU N N 124.397 0.10 1
339 34 54 LEU H H 8.369 0.030 1
340 34 54 LEU CA C 54.852 0.060 1
341 34 54 LEU HA H 4.240 0.030 1
342 34 54 LEU CB C 41.355 0.060 1
343 34 54 LEU HB2 H 1.231 0.030 1
344 34 54 LEU HB3 H 1.754 0.030 1
345 34 54 LEU CG C 27.094 0.060 1
346 34 54 LEU HG H 1.224 0.030 1
347 34 54 LEU CD1 C 26.109 0.060 1
348 34 54 LEU HD1 H 0.873 0.030 1
349 34 54 LEU CD2 C 23.105 0.060 1
350 34 54 LEU HD2 H 0.613 0.030 1
351 34 54 LEU C C 175.008 0.060 1
352 35 55 LEU N N 130.105 0.10 1
353 35 55 LEU H H 8.514 0.030 1
354 35 55 LEU CA C 53.748 0.060 1
355 35 55 LEU HA H 4.313 0.030 1
356 35 55 LEU CB C 42.762 0.060 1
357 35 55 LEU HB2 H 0.667 0.030 1
358 35 55 LEU HB3 H 0.743 0.030 1
359 35 55 LEU CG C 26.819 0.060 1
360 35 55 LEU HG H 1.285 0.030 1
361 35 55 LEU CD1 C 25.072 0.060 1
362 35 55 LEU HD1 H -0.226 0.030 1
363 35 55 LEU CD2 C 23.047 0.060 1
364 35 55 LEU HD2 H 0.356 0.030 1
365 35 55 LEU C C 175.678 0.060 1
366 36 56 HIS N N 117.724 0.10 1
367 36 56 HIS H H 8.546 0.030 1
368 36 56 HIS CA C 55.195 0.060 1
369 36 56 HIS HA H 4.557 0.030 1
370 36 56 HIS CB C 31.023 0.060 1
371 36 56 HIS HB2 H 2.817 0.030 1
372 36 56 HIS HB3 H 3.012 0.030 1
373 36 56 HIS C C 173.738 0.060 1
374 37 57 LEU N N 123.525 0.10 1
375 37 57 LEU H H 9.318 0.030 1
376 37 57 LEU CA C 53.836 0.060 1
377 37 57 LEU HA H 4.563 0.030 1
378 37 57 LEU CB C 42.998 0.060 1
379 37 57 LEU HB2 H 1.143 0.030 1
380 37 57 LEU HB3 H 1.857 0.030 1
381 37 57 LEU HG H 1.430 0.030 1
382 37 57 LEU CD1 C 27.506 0.060 1
383 37 57 LEU HD1 H 0.766 0.030 1
384 37 57 LEU CD2 C 25.826 0.060 1
385 37 57 LEU HD2 H 0.862 0.030 1
386 37 57 LEU C C 174.779 0.060 1
387 38 58 LYS N N 125.121 0.10 1
388 38 58 LYS H H 7.995 0.030 1
389 38 58 LYS CA C 55.674 0.060 1
390 38 58 LYS HA H 5.201 0.030 1
391 38 58 LYS CB C 34.943 0.060 1
392 38 58 LYS HB2 H 2.174 0.030 1
393 38 58 LYS HB3 H 2.059 0.030 1
394 38 58 LYS CG C 25.018 0.060 1
395 38 58 LYS HG2 H 1.586 0.030 1
396 38 58 LYS HG3 H 1.730 0.030 1
397 38 58 LYS CD C 29.094 0.060 1
398 38 58 LYS HD2 H 1.898 0.030 1
399 38 58 LYS HD3 H 1.984 0.030 1
400 38 58 LYS CE C 42.594 0.060 1
401 38 58 LYS HE2 H 3.144 0.030 1
402 38 58 LYS HE3 H 3.206 0.030 1
403 38 58 LYS C C 177.635 0.060 1
404 39 59 GLN N N 127.475 0.10 1
405 39 59 GLN H H 9.112 0.030 1
406 39 59 GLN CA C 58.305 0.060 1
407 39 59 GLN HA H 3.903 0.030 1
408 39 59 GLN CB C 28.929 0.060 1
409 39 59 GLN HB2 H 2.141 0.030 1
410 39 59 GLN HB3 H 1.947 0.030 1
411 39 59 GLN CG C 33.418 0.060 1
412 39 59 GLN HG2 H 1.539 0.030 1
413 39 59 GLN HG3 H 2.501 0.030 1
414 39 59 GLN C C 176.265 0.060 1
415 40 60 GLY N N 115.392 0.10 1
416 40 60 GLY H H 8.784 0.030 1
417 40 60 GLY CA C 43.679 0.060 1
418 40 60 GLY HA2 H 3.678 0.030 1
419 40 60 GLY HA3 H 4.608 0.030 1
420 40 60 GLY C C 173.335 0.060 1
421 41 61 ILE N N 121.784 0.10 1
422 41 61 ILE H H 8.402 0.030 1
423 41 61 ILE CA C 61.470 0.060 1
424 41 61 ILE HA H 4.203 0.030 1
425 41 61 ILE CB C 38.495 0.060 1
426 41 61 ILE HB H 1.760 0.030 1
427 41 61 ILE CG1 C 27.641 0.060 1
428 41 61 ILE HG12 H 1.512 0.030 1
429 41 61 ILE HG13 H 1.218 0.030 1
430 41 61 ILE CD1 C 12.664 0.060 1
431 41 61 ILE HD1 H 0.868 0.030 1
432 41 61 ILE CG2 C 17.308 0.060 1
433 41 61 ILE HG2 H 0.876 0.030 1
434 41 61 ILE C C 176.528 0.060 1
435 42 62 SER N N 118.407 0.10 1
436 42 62 SER H H 8.451 0.030 1
437 42 62 SER CA C 57.417 0.060 1
438 42 62 SER HA H 5.237 0.030 1
439 42 62 SER CB C 65.364 0.060 1
440 42 62 SER HB2 H 3.835 0.030 1
441 42 62 SER HB3 H 3.718 0.030 1
442 43 63 ALA N N 121.543 0.10 1
443 43 63 ALA H H 8.047 0.030 1
444 43 63 ALA CA C 53.795 0.060 1
445 43 63 ALA HA H 4.405 0.030 1
446 43 63 ALA CB C 19.191 0.060 1
447 43 63 ALA HB H 1.526 0.030 1
448 43 63 ALA C C 177.634 0.060 1
449 44 64 SER N N 109.966 0.10 1
450 44 64 SER H H 7.727 0.030 1
451 44 64 SER CA C 58.311 0.060 1
452 44 64 SER HA H 4.498 0.030 1
453 44 64 SER CB C 64.010 0.060 1
454 44 64 SER HB3 H 3.915 0.030 1
455 45 65 GLY N N 110.488 0.10 1
456 45 65 GLY H H 8.374 0.030 1
457 45 65 GLY CA C 45.769 0.060 1
458 45 65 GLY HA2 H 4.105 0.030 1
459 45 65 GLY HA3 H 4.354 0.030 1
460 45 65 GLY C C 171.989 0.060 1
461 46 66 ALA N N 125.688 0.10 1
462 46 66 ALA H H 9.137 0.030 1
463 46 66 ALA CA C 51.336 0.060 1
464 46 66 ALA HA H 4.775 0.030 1
465 46 66 ALA CB C 21.683 0.060 1
466 46 66 ALA HB H 1.445 0.030 1
467 46 66 ALA C C 174.512 0.060 1
468 47 67 ARG N N 123.513 0.10 1
469 47 67 ARG H H 8.803 0.030 1
470 47 67 ARG CA C 55.124 0.060 1
471 47 67 ARG HA H 5.185 0.030 1
472 47 67 ARG CB C 34.435 0.060 1
473 47 67 ARG HB2 H 2.161 0.030 1
474 47 67 ARG HB3 H 2.380 0.030 1
475 47 67 ARG CG C 29.043 0.060 1
476 47 67 ARG HG2 H 1.263 0.030 1
477 47 67 ARG HG3 H 1.371 0.030 1
478 47 67 ARG CD C 43.153 0.060 1
479 47 67 ARG HD2 H 2.367 0.030 1
480 47 67 ARG HD3 H 2.660 0.030 1
481 47 67 ARG C C 173.907 0.060 1
482 48 68 TYR N N 123.957 0.10 1
483 48 68 TYR H H 9.380 0.030 1
484 48 68 TYR CA C 55.692 0.060 1
485 48 68 TYR HA H 5.180 0.030 1
486 48 68 TYR CB C 41.266 0.060 1
487 48 68 TYR HB2 H 2.762 0.030 1
488 48 68 TYR HB3 H 3.000 0.030 1
489 48 68 TYR HD1 H 6.650 0.030 3
490 48 68 TYR C C 175.410 0.060 1
491 49 69 THR N N 116.139 0.10 1
492 49 69 THR H H 9.571 0.030 1
493 49 69 THR CA C 59.653 0.060 1
494 49 69 THR HA H 5.774 0.030 1
495 49 69 THR CB C 71.684 0.060 1
496 49 69 THR HB H 4.252 0.030 1
497 49 69 THR CG2 C 18.299 0.060 1
498 49 69 THR HG2 H 1.231 0.030 1
499 49 69 THR C C 171.900 0.060 1
500 50 70 ASP N N 127.693 0.10 1
501 50 70 ASP H H 8.363 0.030 1
502 50 70 ASP CA C 53.491 0.060 1
503 50 70 ASP HA H 5.248 0.030 1
504 50 70 ASP CB C 41.649 0.060 1
505 50 70 ASP HB2 H 2.997 0.030 1
506 50 70 ASP HB3 H 3.413 0.030 1
507 50 70 ASP C C 177.443 0.060 1
508 51 71 GLY N N 111.113 0.10 1
509 51 71 GLY H H 9.054 0.030 1
510 51 71 GLY CA C 45.161 0.060 1
511 51 71 GLY HA2 H 4.611 0.030 1
512 51 71 GLY HA3 H 3.659 0.030 1
513 51 71 GLY C C 173.794 0.060 1
514 52 72 ILE N N 122.535 0.10 1
515 52 72 ILE H H 8.841 0.030 1
516 52 72 ILE CA C 63.990 0.060 1
517 52 72 ILE HA H 4.006 0.030 1
518 52 72 ILE CB C 40.139 0.060 1
519 52 72 ILE HB H 1.986 0.030 1
520 52 72 ILE CG1 C 27.615 0.060 1
521 52 72 ILE HG12 H 1.457 0.030 1
522 52 72 ILE HG13 H 1.760 0.030 1
523 52 72 ILE CD1 C 12.951 0.060 1
524 52 72 ILE HD1 H 0.897 0.030 1
525 52 72 ILE CG2 C 17.349 0.060 1
526 52 72 ILE HG2 H 0.429 0.030 1
527 52 72 ILE C C 176.254 0.060 1
528 53 73 TYR N N 123.393 0.10 1
529 53 73 TYR H H 10.371 0.030 1
530 53 73 TYR CA C 57.855 0.060 1
531 53 73 TYR HA H 5.377 0.030 1
532 53 73 TYR CB C 41.245 0.060 1
533 53 73 TYR HB2 H 2.788 0.030 1
534 53 73 TYR HB3 H 2.949 0.030 1
535 53 73 TYR C C 177.638 0.060 1
536 54 74 VAL N N 122.798 0.10 1
537 54 74 VAL H H 9.234 0.030 1
538 54 74 VAL CA C 60.876 0.060 1
539 54 74 VAL HA H 4.764 0.030 1
540 54 74 VAL CB C 36.401 0.060 1
541 54 74 VAL HB H 2.069 0.030 1
542 54 74 VAL HG2 H 0.890 0.030 1
543 54 74 VAL CG1 C 21.253 0.060 1
544 54 74 VAL HG1 H 0.944 0.030 1
545 54 74 VAL C C 174.454 0.060 1
546 55 75 PHE N N 128.715 0.10 1
547 55 75 PHE H H 9.424 0.030 1
548 55 75 PHE CA C 56.980 0.060 1
549 55 75 PHE HA H 5.340 0.030 1
550 55 75 PHE CB C 43.323 0.060 1
551 55 75 PHE HB2 H 3.120 0.030 1
552 55 75 PHE HB3 H 2.950 0.030 1
553 55 75 PHE HD1 H 7.230 0.030 3
554 55 75 PHE C C 172.838 0.060 1
555 56 76 TRP N N 131.074 0.10 1
556 56 76 TRP H H 8.846 0.030 1
557 56 76 TRP CA C 54.577 0.060 1
558 56 76 TRP HA H 5.904 0.030 1
559 56 76 TRP CB C 31.949 0.060 1
560 56 76 TRP HB2 H 2.877 0.030 1
561 56 76 TRP HB3 H 3.523 0.030 1
562 56 76 TRP NE1 N 128.180 0.10 1
563 56 76 TRP HE1 H 10.069 0.030 1
564 56 76 TRP C C 174.396 0.060 1
565 57 77 SER N N 121.320 0.10 1
566 57 77 SER H H 9.239 0.030 1
567 57 77 SER CA C 55.720 0.060 1
568 57 77 SER HA H 3.933 0.030 1
569 57 77 SER CB C 65.459 0.060 1
570 57 77 SER HB2 H 3.924 0.030 1
571 57 77 SER HB3 H 3.783 0.030 1
572 57 77 SER C C 173.106 0.060 1
573 58 78 LYS N N 125.563 0.10 1
574 58 78 LYS H H 8.239 0.030 1
575 58 78 LYS CA C 56.019 0.060 1
576 58 78 LYS HA H 4.444 0.030 1
577 58 78 LYS CB C 34.274 0.060 1
578 58 78 LYS HB2 H 1.557 0.030 1
579 58 78 LYS HB3 H 1.345 0.030 1
580 58 78 LYS CG C 29.456 0.060 1
581 58 78 LYS HG2 H 1.943 0.030 1
582 58 78 LYS HG3 H 1.375 0.030 1
583 58 78 LYS CD C 24.788 0.060 1
584 58 78 LYS HD2 H 1.026 0.030 1
585 58 78 LYS HD3 H 1.051 0.030 1
586 58 78 LYS HE2 H 2.420 0.030 1
587 58 78 LYS HE3 H 2.527 0.030 1
588 58 78 LYS C C 176.325 0.060 1
589 59 79 GLY N N 117.021 0.10 1
590 59 79 GLY H H 8.977 0.030 1
591 59 79 GLY CA C 47.537 0.060 1
592 59 79 GLY HA2 H 3.720 0.030 1
593 59 79 GLY HA3 H 4.056 0.030 1
594 59 79 GLY C C 175.039 0.060 1
595 60 80 ASP N N 128.421 0.10 1
596 60 80 ASP H H 9.065 0.030 1
597 60 80 ASP CA C 54.560 0.060 1
598 60 80 ASP HA H 4.771 0.030 1
599 60 80 ASP CB C 40.921 0.060 1
600 60 80 ASP HB2 H 2.800 0.030 1
601 60 80 ASP HB3 H 3.050 0.030 1
602 60 80 ASP C C 174.188 0.060 1
603 61 81 GLU N N 118.367 0.10 1
604 61 81 GLU H H 7.932 0.030 1
605 61 81 GLU CA C 54.720 0.060 1
606 61 81 GLU HA H 5.631 0.030 1
607 61 81 GLU CB C 33.841 0.060 1
608 61 81 GLU HB2 H 1.927 0.030 1
609 61 81 GLU HB3 H 2.082 0.030 1
610 61 81 GLU CG C 36.841 0.060 1
611 61 81 GLU HG2 H 1.814 0.030 1
612 61 81 GLU HG3 H 2.284 0.030 1
613 61 81 GLU C C 176.344 0.060 1
614 62 82 ALA N N 124.196 0.10 1
615 62 82 ALA H H 8.742 0.030 1
616 62 82 ALA CA C 51.582 0.060 1
617 62 82 ALA HA H 5.093 0.030 1
618 62 82 ALA CB C 22.950 0.060 1
619 62 82 ALA HB H 0.386 0.030 1
620 62 82 ALA C C 175.351 0.060 1
621 63 83 THR N N 115.071 0.10 1
622 63 83 THR H H 7.988 0.030 1
623 63 83 THR CA C 61.987 0.060 1
624 63 83 THR HA H 4.413 0.030 1
625 63 83 THR CB C 72.857 0.060 1
626 63 83 THR HB H 3.771 0.030 1
627 63 83 THR CG2 C 23.204 0.060 1
628 63 83 THR HG2 H 0.982 0.030 1
629 63 83 THR C C 172.577 0.060 1
630 64 84 VAL N N 122.910 0.10 1
631 64 84 VAL H H 8.374 0.030 1
632 64 84 VAL CA C 60.779 0.060 1
633 64 84 VAL HA H 5.489 0.030 1
634 64 84 VAL CB C 33.538 0.060 1
635 64 84 VAL HB H 1.845 0.030 1
636 64 84 VAL CG2 C 20.804 0.060 1
637 64 84 VAL HG2 H 0.958 0.030 1
638 64 84 VAL CG1 C 22.333 0.060 1
639 64 84 VAL HG1 H 0.789 0.030 1
640 64 84 VAL C C 175.039 0.060 1
641 65 85 TYR N N 126.846 0.10 1
642 65 85 TYR H H 9.868 0.030 1
643 65 85 TYR CA C 56.254 0.060 1
644 65 85 TYR HA H 4.846 0.030 1
645 65 85 TYR CB C 41.778 0.060 1
646 65 85 TYR HB3 H 2.961 0.030 1
647 65 85 TYR C C 175.665 0.060 1
648 66 86 LYS N N 121.680 0.10 1
649 66 86 LYS H H 9.269 0.030 1
650 66 86 LYS CA C 56.457 0.060 1
651 66 86 LYS HA H 4.290 0.030 1
652 66 86 LYS CB C 35.770 0.060 1
653 66 86 LYS HB2 H 1.822 0.030 1
654 66 86 LYS HB3 H 1.900 0.030 1
655 66 86 LYS CG C 26.161 0.060 1
656 66 86 LYS HG2 H 0.352 0.030 1
657 66 86 LYS HG3 H 0.761 0.030 1
658 66 86 LYS HD2 H 1.816 0.030 1
659 66 86 LYS HD3 H 1.561 0.030 1
660 66 86 LYS CE C 42.204 0.060 1
661 66 86 LYS HE2 H 2.775 0.030 1
662 66 86 LYS HE3 H 2.860 0.030 1
663 66 86 LYS C C 175.988 0.060 1
664 67 87 ARG N N 126.704 0.10 1
665 67 87 ARG H H 9.055 0.030 1
666 67 87 ARG CA C 58.827 0.060 1
667 67 87 ARG HA H 3.822 0.030 1
668 67 87 ARG CB C 27.355 0.060 1
669 67 87 ARG HB2 H 1.993 0.030 1
670 67 87 ARG HB3 H 2.100 0.030 1
671 67 87 ARG CG C 29.351 0.060 1
672 67 87 ARG HG2 H 1.631 0.030 1
673 67 87 ARG HG3 H 1.544 0.030 1
674 67 87 ARG CD C 43.000 0.060 1
675 67 87 ARG HD2 H 3.276 0.030 1
676 67 87 ARG HD3 H 3.365 0.030 1
677 68 88 ASP N N 117.282 0.10 1
678 68 88 ASP H H 8.734 0.030 1
679 68 88 ASP CA C 54.457 0.060 1
680 68 88 ASP HA H 4.477 0.030 1
681 68 88 ASP CB C 40.353 0.060 1
682 68 88 ASP HB2 H 2.761 0.030 1
683 68 88 ASP HB3 H 2.955 0.030 1
684 68 88 ASP C C 175.324 0.060 1
685 69 89 ARG N N 120.739 0.10 1
686 69 89 ARG H H 7.995 0.030 1
687 69 89 ARG CA C 54.745 0.060 1
688 69 89 ARG HA H 4.709 0.030 1
689 69 89 ARG CB C 32.509 0.060 1
690 69 89 ARG HB2 H 1.981 0.030 1
691 69 89 ARG HB3 H 1.875 0.030 1
692 69 89 ARG CG C 27.099 0.060 1
693 69 89 ARG HG2 H 2.023 0.030 1
694 69 89 ARG HG3 H 1.604 0.030 1
695 69 89 ARG CD C 43.608 0.060 1
696 69 89 ARG HD2 H 3.235 0.030 1
697 69 89 ARG HD3 H 3.143 0.030 1
698 69 89 ARG C C 175.501 0.060 1
699 70 90 ILE N N 125.643 0.10 1
700 70 90 ILE H H 8.830 0.030 1
701 70 90 ILE CA C 63.766 0.060 1
702 70 90 ILE HA H 3.632 0.030 1
703 70 90 ILE CB C 38.010 0.060 1
704 70 90 ILE HB H 1.537 0.030 1
705 70 90 ILE CG1 C 29.516 0.060 1
706 70 90 ILE HG12 H 1.345 0.030 1
707 70 90 ILE HG13 H 0.137 0.030 1
708 70 90 ILE CD1 C 13.476 0.060 1
709 70 90 ILE HD1 H 0.599 0.030 1
710 70 90 ILE CG2 C 17.309 0.060 1
711 70 90 ILE HG2 H 0.579 0.030 1
712 70 90 ILE C C 177.019 0.060 1
713 71 91 VAL N N 120.920 0.10 1
714 71 91 VAL H H 8.881 0.030 1
715 71 91 VAL CA C 61.488 0.060 1
716 71 91 VAL HA H 4.630 0.030 1
717 71 91 VAL CB C 32.744 0.060 1
718 71 91 VAL HB H 2.427 0.030 1
719 71 91 VAL CG2 C 18.826 0.060 1
720 71 91 VAL HG2 H 0.406 0.030 1
721 71 91 VAL CG1 C 23.197 0.060 1
722 71 91 VAL HG1 H 0.957 0.030 1
723 71 91 VAL C C 175.768 0.060 1
724 72 92 LEU N N 121.905 0.10 1
725 72 92 LEU H H 7.384 0.030 1
726 72 92 LEU CA C 54.776 0.060 1
727 72 92 LEU HA H 4.887 0.030 1
728 72 92 LEU CB C 44.359 0.060 1
729 72 92 LEU HB2 H 1.559 0.030 1
730 72 92 LEU HB3 H 1.337 0.030 1
731 72 92 LEU HG H 0.872 0.030 1
732 72 92 LEU CD1 C 26.729 0.060 1
733 72 92 LEU HD1 H 0.862 0.030 1
734 72 92 LEU CD2 C 25.537 0.060 1
735 72 92 LEU HD2 H 0.912 0.030 1
736 72 92 LEU C C 174.010 0.060 1
737 73 93 ASN N N 122.698 0.10 1
738 73 93 ASN H H 10.241 0.030 1
739 73 93 ASN CA C 51.568 0.060 1
740 73 93 ASN HA H 4.944 0.030 1
741 73 93 ASN CB C 43.481 0.060 1
742 73 93 ASN HB2 H 2.679 0.030 1
743 73 93 ASN HB3 H 2.816 0.030 1
744 73 93 ASN C C 175.122 0.060 1
745 74 94 ASN N N 117.865 0.10 1
746 74 94 ASN H H 9.179 0.030 1
747 74 94 ASN CA C 53.834 0.060 1
748 74 94 ASN HA H 4.429 0.030 1
749 74 94 ASN CB C 36.871 0.060 1
750 74 94 ASN HB2 H 2.755 0.030 1
751 74 94 ASN HB3 H 2.970 0.030 1
752 74 94 ASN C C 174.974 0.060 1
753 75 95 CYS N N 114.508 0.10 1
754 75 95 CYS H H 7.742 0.030 1
755 75 95 CYS CA C 56.774 0.060 1
756 75 95 CYS HA H 5.319 0.030 1
757 75 95 CYS CB C 42.663 0.060 1
758 75 95 CYS HB2 H 2.806 0.030 1
759 75 95 CYS HB3 H 3.002 0.030 1
760 75 95 CYS C C 174.968 0.060 1
761 76 96 GLN N N 124.156 0.10 1
762 76 96 GLN H H 8.782 0.030 1
763 76 96 GLN CA C 54.282 0.060 1
764 76 96 GLN HA H 5.146 0.030 1
765 76 96 GLN CB C 30.870 0.060 1
766 76 96 GLN HB2 H 2.043 0.030 1
767 76 96 GLN HB3 H 2.181 0.030 1
768 76 96 GLN CG C 33.355 0.060 1
769 76 96 GLN HG2 H 2.324 0.030 1
770 76 96 GLN HG3 H 2.480 0.030 1
771 76 96 GLN C C 176.972 0.060 1
772 77 97 LEU N N 131.512 0.10 1
773 77 97 LEU H H 9.199 0.030 1
774 77 97 LEU CA C 55.995 0.060 1
775 77 97 LEU HA H 3.786 0.030 1
776 77 97 LEU CB C 42.796 0.060 1
777 77 97 LEU HB2 H 1.282 0.030 1
778 77 97 LEU HB3 H 1.665 0.030 1
779 77 97 LEU HG H 1.280 0.030 1
780 77 97 LEU CD1 C 25.879 0.060 1
781 77 97 LEU HD1 H 0.718 0.030 1
782 77 97 LEU CD2 C 23.614 0.060 1
783 77 97 LEU HD2 H 0.456 0.030 1
784 77 97 LEU C C 176.582 0.060 1
785 78 98 GLN N N 124.930 0.10 1
786 78 98 GLN H H 9.280 0.030 1
787 78 98 GLN CA C 54.593 0.060 1
788 78 98 GLN HA H 4.374 0.030 1
789 78 98 GLN CB C 30.127 0.060 1
790 78 98 GLN HB2 H 1.952 0.030 1
791 78 98 GLN HB3 H 1.881 0.030 1
792 78 98 GLN CG C 31.301 0.060 1
793 78 98 GLN HG2 H 2.310 0.030 1
794 78 98 GLN HG3 H 2.234 0.030 1
795 79 99 ASN N N 119.330 0.10 1
796 79 99 ASN H H 8.495 0.030 1
797 79 99 ASN CA C 53.710 0.060 1
798 79 99 ASN HA H 4.976 0.030 1
799 79 99 ASN CB C 43.970 0.060 1
800 79 99 ASN HB2 H 2.718 0.030 1
801 80 100 PRO CA C 63.577 0.060 1
802 80 100 PRO HA H 4.408 0.030 1
803 80 100 PRO CB C 32.316 0.060 1
804 80 100 PRO HB2 H 2.204 0.030 1
805 80 100 PRO HB3 H 1.929 0.030 1
806 80 100 PRO CG C 27.446 0.060 1
807 80 100 PRO HG2 H 1.928 0.030 1
808 80 100 PRO HG3 H 2.094 0.030 1
809 80 100 PRO CD C 50.830 0.060 1
810 80 100 PRO HD2 H 3.649 0.030 1
811 80 100 PRO HD3 H 3.568 0.030 1
812 80 100 PRO C C 176.853 0.060 1
813 81 101 GLN N N 120.699 0.10 1
814 81 101 GLN H H 8.502 0.030 1
815 81 101 GLN CA C 55.851 0.060 1
816 81 101 GLN HA H 4.328 0.030 1
817 81 101 GLN CB C 29.510 0.060 1
818 81 101 GLN HB2 H 2.132 0.030 1
819 81 101 GLN HB3 H 1.998 0.030 1
820 81 101 GLN CG C 33.928 0.060 1
821 81 101 GLN HG2 H 2.357 0.030 1
822 81 101 GLN HG3 H 2.404 0.030 1
823 81 101 GLN C C 175.073 0.060 1
824 82 102 ARG N N 127.774 0.10 1
825 82 102 ARG H H 7.945 0.030 1
826 82 102 ARG CA C 57.386 0.060 1
827 82 102 ARG HA H 4.184 0.030 1
828 82 102 ARG CB C 31.532 0.060 1
829 82 102 ARG HB2 H 1.745 0.030 1
830 82 102 ARG HB3 H 1.861 0.030 1
831 82 102 ARG CG C 28.377 0.060 1
832 82 102 ARG HG2 H 1.554 0.030 1
833 82 102 ARG HG3 H 1.650 0.030 1
834 82 102 ARG CD C 42.002 0.060 1
835 82 102 ARG HD2 H 3.110 0.030 1
836 82 102 ARG HD3 H 3.200 0.030 1
stop_
save_