data_11126
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of the second CH domain of human spectrin beta chain, brain 2
;
_BMRB_accession_number 11126
_BMRB_flat_file_name bmr11126.str
_Entry_type original
_Submission_date 2010-03-31
_Accession_date 2010-03-31
_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 Tomizawa T. . .
2 Kigawa T. . .
3 Koshiba S. . .
4 Inoue M. . .
5 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" 709
"13C chemical shifts" 543
"15N chemical shifts" 123
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2011-04-01 original author .
stop_
_Original_release_date 2011-04-01
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Solution structure of the second CH domain of human spectrin beta chain, brain 2'
_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 Tomizawa T. . .
2 Kigawa T. . .
3 Koshiba S. . .
4 Inoue M. . .
5 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 'Spectrin beta chain, brain 2'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'CH domain' $entity_1
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 'CH domain'
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 127
_Mol_residue_sequence
;
GSSGSSGAKDALLLWCQMKT
AGYPNVNVHNFTTSWRDGLA
FNAIVHKHRPDLLDFESLKK
CNAHYNLQNAFNLAEKELGL
TKLLDPEDVNVDQPDEKSII
TYVATYYHYFSKMKALAVEG
KSGPSSG
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 SER 4 GLY 5 SER
6 SER 7 GLY 8 ALA 9 LYS 10 ASP
11 ALA 12 LEU 13 LEU 14 LEU 15 TRP
16 CYS 17 GLN 18 MET 19 LYS 20 THR
21 ALA 22 GLY 23 TYR 24 PRO 25 ASN
26 VAL 27 ASN 28 VAL 29 HIS 30 ASN
31 PHE 32 THR 33 THR 34 SER 35 TRP
36 ARG 37 ASP 38 GLY 39 LEU 40 ALA
41 PHE 42 ASN 43 ALA 44 ILE 45 VAL
46 HIS 47 LYS 48 HIS 49 ARG 50 PRO
51 ASP 52 LEU 53 LEU 54 ASP 55 PHE
56 GLU 57 SER 58 LEU 59 LYS 60 LYS
61 CYS 62 ASN 63 ALA 64 HIS 65 TYR
66 ASN 67 LEU 68 GLN 69 ASN 70 ALA
71 PHE 72 ASN 73 LEU 74 ALA 75 GLU
76 LYS 77 GLU 78 LEU 79 GLY 80 LEU
81 THR 82 LYS 83 LEU 84 LEU 85 ASP
86 PRO 87 GLU 88 ASP 89 VAL 90 ASN
91 VAL 92 ASP 93 GLN 94 PRO 95 ASP
96 GLU 97 LYS 98 SER 99 ILE 100 ILE
101 THR 102 TYR 103 VAL 104 ALA 105 THR
106 TYR 107 TYR 108 HIS 109 TYR 110 PHE
111 SER 112 LYS 113 MET 114 LYS 115 ALA
116 LEU 117 ALA 118 VAL 119 GLU 120 GLY
121 LYS 122 SER 123 GLY 124 PRO 125 SER
126 SER 127 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-02-27
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
PDB 1WYQ "Solution Structure Of The Second Ch Domain Of Human Spectrin Beta Chain, Brain 2" 100.00 127 100.00 100.00 7.47e-89
DBJ BAA32473 "brain beta 3 spectrin [Rattus norvegicus]" 89.76 2388 100.00 100.00 5.12e-73
DBJ BAA32699 "beta-spectrin III [Rattus norvegicus]" 89.76 2388 100.00 100.00 5.12e-73
DBJ BAA32700 "beta-spectrin III [Homo sapiens]" 89.76 2414 100.00 100.00 4.11e-73
DBJ BAE28063 "unnamed protein product [Mus musculus]" 89.76 2388 100.00 100.00 5.33e-73
DBJ BAG73753 "spectrin, beta, non-erythrocytic 2 [synthetic construct]" 89.76 2390 100.00 100.00 3.66e-73
GB AAG28596 "spectrin-like protein GTRAP41 [Rattus norvegicus]" 89.76 2388 100.00 100.00 5.12e-73
GB AAH79860 "Spectrin beta 3 [Mus musculus]" 89.76 2388 100.00 100.00 5.33e-73
GB AAI39789 "SPTBN2 protein [Homo sapiens]" 89.76 934 100.00 100.00 6.27e-74
GB AAI72438 "Spectrin, beta, non-erythrocytic 2 [synthetic construct]" 89.76 2390 100.00 100.00 3.66e-73
GB EAW74559 "spectrin, beta, non-erythrocytic 2, isoform CRA_a [Homo sapiens]" 89.76 1270 100.00 100.00 4.73e-74
REF NP_008877 "spectrin beta chain, non-erythrocytic 2 [Homo sapiens]" 89.76 2390 100.00 100.00 3.66e-73
REF NP_062040 "spectrin beta chain, non-erythrocytic 2 [Rattus norvegicus]" 89.76 2388 100.00 100.00 5.12e-73
REF NP_067262 "spectrin beta chain, non-erythrocytic 2 [Mus musculus]" 89.76 2388 100.00 100.00 5.33e-73
REF XP_001108262 "PREDICTED: spectrin beta chain, brain 2 [Macaca mulatta]" 89.76 2397 100.00 100.00 4.32e-73
REF XP_002699440 "PREDICTED: spectrin beta chain, non-erythrocytic 2 [Bos taurus]" 89.76 619 99.12 100.00 1.56e-74
SP O15020 "RecName: Full=Spectrin beta chain, non-erythrocytic 2; AltName: Full=Beta-III spectrin; AltName: Full=Spinocerebellar ataxia 5 " 89.76 2390 100.00 100.00 4.07e-73
SP Q9QWN8 "RecName: Full=Spectrin beta chain, non-erythrocytic 2; AltName: Full=Beta SpIII sigma 1; AltName: Full=Beta-III spectrin; AltNa" 89.76 2388 100.00 100.00 5.12e-73
TPG DAA13667 "TPA: spectrin, beta, non-erythrocytic 2-like [Bos taurus]" 89.76 1068 99.12 100.00 3.37e-73
stop_
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 . P040705-11
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details
;
1.20mM CH domain {U-15N,13C;} 20mM d-Tris-HCl(pH {7.0);} 100mM {NaCl;}
1mM {d-DTT;} 0.02% {NaN3;} 10% D2O
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 1.20 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'
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 20030801
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 0.9295
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 'CH 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 ALA HA H 4.114 0.030 1
2 8 8 ALA HB H 1.310 0.030 1
3 8 8 ALA C C 177.184 0.300 1
4 8 8 ALA CA C 51.901 0.300 1
5 8 8 ALA CB C 16.268 0.300 1
6 9 9 LYS H H 8.112 0.030 1
7 9 9 LYS HA H 3.801 0.030 1
8 9 9 LYS HB2 H 1.815 0.030 1
9 9 9 LYS HB3 H 1.815 0.030 1
10 9 9 LYS HD2 H 1.643 0.030 1
11 9 9 LYS HD3 H 1.643 0.030 1
12 9 9 LYS HE2 H 2.936 0.030 1
13 9 9 LYS HE3 H 2.936 0.030 1
14 9 9 LYS HG2 H 1.382 0.030 1
15 9 9 LYS HG3 H 1.382 0.030 1
16 9 9 LYS C C 175.298 0.300 1
17 9 9 LYS CA C 57.428 0.300 1
18 9 9 LYS CB C 30.029 0.300 1
19 9 9 LYS CD C 27.529 0.300 1
20 9 9 LYS CE C 39.743 0.300 1
21 9 9 LYS CG C 22.866 0.300 1
22 9 9 LYS N N 120.250 0.300 1
23 10 10 ASP H H 8.099 0.030 1
24 10 10 ASP HA H 4.352 0.030 1
25 10 10 ASP HB2 H 2.633 0.030 1
26 10 10 ASP HB3 H 2.633 0.030 1
27 10 10 ASP C C 176.483 0.300 1
28 10 10 ASP CA C 54.607 0.300 1
29 10 10 ASP CB C 37.927 0.300 1
30 10 10 ASP N N 118.977 0.300 1
31 11 11 ALA H H 7.956 0.030 1
32 11 11 ALA HA H 4.093 0.030 1
33 11 11 ALA HB H 1.350 0.030 1
34 11 11 ALA C C 178.115 0.300 1
35 11 11 ALA CA C 52.701 0.300 1
36 11 11 ALA CB C 15.730 0.300 1
37 11 11 ALA N N 122.806 0.300 1
38 12 12 LEU H H 7.945 0.030 1
39 12 12 LEU HA H 4.025 0.030 1
40 12 12 LEU HB2 H 1.327 0.030 2
41 12 12 LEU HB3 H 1.934 0.030 2
42 12 12 LEU HD1 H 0.536 0.030 1
43 12 12 LEU HD2 H 0.424 0.030 1
44 12 12 LEU HG H 1.561 0.030 1
45 12 12 LEU C C 177.087 0.300 1
46 12 12 LEU CA C 55.036 0.300 1
47 12 12 LEU CB C 39.213 0.300 1
48 12 12 LEU CD1 C 21.197 0.300 2
49 12 12 LEU CD2 C 23.609 0.300 2
50 12 12 LEU CG C 24.649 0.300 1
51 12 12 LEU N N 120.920 0.300 1
52 13 13 LEU H H 8.609 0.030 1
53 13 13 LEU HA H 3.873 0.030 1
54 13 13 LEU HB2 H 1.899 0.030 2
55 13 13 LEU HB3 H 1.586 0.030 2
56 13 13 LEU HD1 H 0.032 0.030 1
57 13 13 LEU HD2 H 0.599 0.030 1
58 13 13 LEU HG H 1.195 0.030 1
59 13 13 LEU C C 176.257 0.300 1
60 13 13 LEU CA C 56.530 0.300 1
61 13 13 LEU CB C 38.548 0.300 1
62 13 13 LEU CD1 C 20.384 0.300 2
63 13 13 LEU CD2 C 23.456 0.300 2
64 13 13 LEU CG C 24.144 0.300 1
65 13 13 LEU N N 122.231 0.300 1
66 14 14 LEU H H 7.815 0.030 1
67 14 14 LEU HA H 4.196 0.030 1
68 14 14 LEU HB2 H 1.765 0.030 2
69 14 14 LEU HB3 H 1.681 0.030 2
70 14 14 LEU HD1 H 0.930 0.030 1
71 14 14 LEU HD2 H 0.909 0.030 1
72 14 14 LEU HG H 1.664 0.030 1
73 14 14 LEU C C 176.948 0.300 1
74 14 14 LEU CA C 55.600 0.300 1
75 14 14 LEU CB C 39.436 0.300 1
76 14 14 LEU CD1 C 21.643 0.300 2
77 14 14 LEU CD2 C 22.381 0.300 2
78 14 14 LEU CG C 24.838 0.300 1
79 14 14 LEU N N 118.505 0.300 1
80 15 15 TRP H H 8.159 0.030 1
81 15 15 TRP HA H 4.208 0.030 1
82 15 15 TRP HB2 H 3.360 0.030 2
83 15 15 TRP HB3 H 3.663 0.030 2
84 15 15 TRP HD1 H 7.580 0.030 1
85 15 15 TRP HE1 H 10.688 0.030 1
86 15 15 TRP HE3 H 8.068 0.030 1
87 15 15 TRP HH2 H 7.058 0.030 1
88 15 15 TRP HZ2 H 7.399 0.030 1
89 15 15 TRP HZ3 H 7.155 0.030 1
90 15 15 TRP C C 175.945 0.300 1
91 15 15 TRP CA C 60.595 0.300 1
92 15 15 TRP CB C 26.236 0.300 1
93 15 15 TRP CD1 C 126.050 0.300 1
94 15 15 TRP CE3 C 120.294 0.300 1
95 15 15 TRP CH2 C 120.736 0.300 1
96 15 15 TRP CZ2 C 111.540 0.300 1
97 15 15 TRP CZ3 C 118.285 0.300 1
98 15 15 TRP N N 120.322 0.300 1
99 15 15 TRP NE1 N 130.848 0.300 1
100 16 16 CYS H H 8.659 0.030 1
101 16 16 CYS HA H 3.774 0.030 1
102 16 16 CYS HB2 H 2.532 0.030 2
103 16 16 CYS HB3 H 3.546 0.030 2
104 16 16 CYS C C 176.247 0.300 1
105 16 16 CYS CA C 62.330 0.300 1
106 16 16 CYS CB C 25.506 0.300 1
107 16 16 CYS N N 115.322 0.300 1
108 17 17 GLN H H 8.612 0.030 1
109 17 17 GLN HA H 3.587 0.030 1
110 17 17 GLN HB2 H 1.788 0.030 2
111 17 17 GLN HB3 H 2.401 0.030 2
112 17 17 GLN HE21 H 7.383 0.030 2
113 17 17 GLN HE22 H 6.645 0.030 2
114 17 17 GLN HG2 H 2.407 0.030 2
115 17 17 GLN HG3 H 2.464 0.030 2
116 17 17 GLN C C 175.868 0.300 1
117 17 17 GLN CA C 57.163 0.300 1
118 17 17 GLN CB C 25.252 0.300 1
119 17 17 GLN CG C 31.741 0.300 1
120 17 17 GLN N N 120.766 0.300 1
121 17 17 GLN NE2 N 108.352 0.300 1
122 18 18 MET H H 8.535 0.030 1
123 18 18 MET HA H 4.066 0.030 1
124 18 18 MET HB2 H 2.131 0.030 2
125 18 18 MET HB3 H 1.994 0.030 2
126 18 18 MET HE H 2.051 0.030 1
127 18 18 MET HG2 H 2.478 0.030 2
128 18 18 MET HG3 H 2.702 0.030 2
129 18 18 MET C C 177.568 0.300 1
130 18 18 MET CA C 56.336 0.300 1
131 18 18 MET CB C 30.144 0.300 1
132 18 18 MET CE C 14.713 0.300 1
133 18 18 MET CG C 29.596 0.300 1
134 18 18 MET N N 119.011 0.300 1
135 19 19 LYS H H 8.074 0.030 1
136 19 19 LYS HA H 3.827 0.030 1
137 19 19 LYS HB2 H 1.246 0.030 2
138 19 19 LYS HB3 H 1.165 0.030 2
139 19 19 LYS HD2 H 0.982 0.030 2
140 19 19 LYS HD3 H 1.182 0.030 2
141 19 19 LYS HE2 H 2.497 0.030 2
142 19 19 LYS HE3 H 2.815 0.030 2
143 19 19 LYS HG2 H 0.589 0.030 2
144 19 19 LYS HG3 H -0.185 0.030 2
145 19 19 LYS C C 173.954 0.300 1
146 19 19 LYS CA C 53.537 0.300 1
147 19 19 LYS CB C 29.476 0.300 1
148 19 19 LYS CD C 24.811 0.300 1
149 19 19 LYS CE C 39.685 0.300 1
150 19 19 LYS CG C 20.102 0.300 1
151 19 19 LYS N N 114.796 0.300 1
152 20 20 THR H H 6.964 0.030 1
153 20 20 THR HA H 4.117 0.030 1
154 20 20 THR HB H 4.115 0.030 1
155 20 20 THR HG2 H 0.759 0.030 1
156 20 20 THR C C 172.457 0.300 1
157 20 20 THR CA C 58.743 0.300 1
158 20 20 THR CB C 67.172 0.300 1
159 20 20 THR CG2 C 19.559 0.300 1
160 20 20 THR N N 101.825 0.300 1
161 21 21 ALA H H 6.920 0.030 1
162 21 21 ALA HA H 4.067 0.030 1
163 21 21 ALA HB H 1.329 0.030 1
164 21 21 ALA C C 176.479 0.300 1
165 21 21 ALA CA C 51.767 0.300 1
166 21 21 ALA CB C 15.937 0.300 1
167 21 21 ALA N N 126.942 0.300 1
168 22 22 GLY H H 8.724 0.030 1
169 22 22 GLY HA2 H 3.850 0.030 2
170 22 22 GLY HA3 H 3.558 0.030 2
171 22 22 GLY C C 171.987 0.300 1
172 22 22 GLY CA C 42.872 0.300 1
173 22 22 GLY N N 109.707 0.300 1
174 23 23 TYR H H 7.566 0.030 1
175 23 23 TYR HA H 4.276 0.030 1
176 23 23 TYR HB2 H 2.678 0.030 2
177 23 23 TYR HB3 H 2.123 0.030 2
178 23 23 TYR HD1 H 5.901 0.030 1
179 23 23 TYR HD2 H 5.901 0.030 1
180 23 23 TYR HE1 H 6.284 0.030 1
181 23 23 TYR HE2 H 6.284 0.030 1
182 23 23 TYR C C 172.083 0.300 1
183 23 23 TYR CA C 54.394 0.300 1
184 23 23 TYR CB C 34.494 0.300 1
185 23 23 TYR CD1 C 129.837 0.300 1
186 23 23 TYR CD2 C 129.837 0.300 1
187 23 23 TYR CE1 C 115.274 0.300 1
188 23 23 TYR CE2 C 115.274 0.300 1
189 23 23 TYR N N 121.104 0.300 1
190 24 24 PRO HA H 4.231 0.030 1
191 24 24 PRO HB2 H 2.217 0.030 2
192 24 24 PRO HB3 H 1.946 0.030 2
193 24 24 PRO HD2 H 3.667 0.030 2
194 24 24 PRO HD3 H 3.892 0.030 2
195 24 24 PRO HG2 H 2.158 0.030 2
196 24 24 PRO HG3 H 1.996 0.030 2
197 24 24 PRO C C 174.619 0.300 1
198 24 24 PRO CA C 61.293 0.300 1
199 24 24 PRO CB C 29.692 0.300 1
200 24 24 PRO CD C 49.024 0.300 1
201 24 24 PRO CG C 25.187 0.300 1
202 25 25 ASN H H 8.669 0.030 1
203 25 25 ASN HA H 4.219 0.030 1
204 25 25 ASN HB2 H 3.049 0.030 2
205 25 25 ASN HB3 H 2.703 0.030 2
206 25 25 ASN HD21 H 6.996 0.030 2
207 25 25 ASN HD22 H 7.680 0.030 2
208 25 25 ASN C C 170.851 0.300 1
209 25 25 ASN CA C 52.093 0.300 1
210 25 25 ASN CB C 35.170 0.300 1
211 25 25 ASN N N 112.254 0.300 1
212 25 25 ASN ND2 N 114.840 0.300 1
213 26 26 VAL H H 7.382 0.030 1
214 26 26 VAL HA H 3.813 0.030 1
215 26 26 VAL HB H 1.839 0.030 1
216 26 26 VAL HG1 H 0.597 0.030 1
217 26 26 VAL HG2 H 0.687 0.030 1
218 26 26 VAL C C 172.198 0.300 1
219 26 26 VAL CA C 59.560 0.300 1
220 26 26 VAL CB C 30.857 0.300 1
221 26 26 VAL CG1 C 19.540 0.300 2
222 26 26 VAL CG2 C 20.798 0.300 2
223 26 26 VAL N N 118.760 0.300 1
224 27 27 ASN H H 8.962 0.030 1
225 27 27 ASN HA H 4.540 0.030 1
226 27 27 ASN HB2 H 2.526 0.030 1
227 27 27 ASN HB3 H 2.526 0.030 1
228 27 27 ASN HD21 H 7.432 0.030 2
229 27 27 ASN HD22 H 6.622 0.030 2
230 27 27 ASN C C 171.254 0.300 1
231 27 27 ASN CA C 50.488 0.300 1
232 27 27 ASN CB C 37.324 0.300 1
233 27 27 ASN N N 125.844 0.300 1
234 27 27 ASN ND2 N 111.413 0.300 1
235 28 28 VAL H H 9.155 0.030 1
236 28 28 VAL HA H 3.355 0.030 1
237 28 28 VAL HB H 1.519 0.030 1
238 28 28 VAL HG1 H 0.528 0.030 1
239 28 28 VAL HG2 H 0.004 0.030 1
240 28 28 VAL C C 172.251 0.300 1
241 28 28 VAL CA C 60.727 0.300 1
242 28 28 VAL CB C 28.649 0.300 1
243 28 28 VAL CG1 C 19.673 0.300 2
244 28 28 VAL CG2 C 18.816 0.300 2
245 28 28 VAL N N 124.988 0.300 1
246 29 29 HIS HA H 4.444 0.030 1
247 29 29 HIS HB2 H 3.043 0.030 2
248 29 29 HIS HB3 H 2.796 0.030 2
249 29 29 HIS HD2 H 6.706 0.030 1
250 29 29 HIS HE1 H 7.531 0.030 1
251 29 29 HIS C C 170.539 0.300 1
252 29 29 HIS CA C 52.892 0.300 1
253 29 29 HIS CB C 28.977 0.300 1
254 29 29 HIS CD2 C 119.739 0.300 1
255 29 29 HIS CE1 C 136.387 0.300 1
256 30 30 ASN H H 7.544 0.030 1
257 30 30 ASN HA H 4.301 0.030 1
258 30 30 ASN HB2 H 3.217 0.030 2
259 30 30 ASN HB3 H 3.115 0.030 2
260 30 30 ASN HD21 H 7.933 0.030 2
261 30 30 ASN HD22 H 7.147 0.030 2
262 30 30 ASN C C 171.536 0.300 1
263 30 30 ASN CA C 49.138 0.300 1
264 30 30 ASN CB C 36.479 0.300 1
265 30 30 ASN N N 115.838 0.300 1
266 30 30 ASN ND2 N 117.801 0.300 1
267 31 31 PHE H H 9.207 0.030 1
268 31 31 PHE HA H 5.193 0.030 1
269 31 31 PHE HB2 H 3.612 0.030 2
270 31 31 PHE HB3 H 2.591 0.030 2
271 31 31 PHE HD1 H 6.853 0.030 1
272 31 31 PHE HD2 H 6.853 0.030 1
273 31 31 PHE HE1 H 7.253 0.030 1
274 31 31 PHE HE2 H 7.253 0.030 1
275 31 31 PHE HZ H 6.882 0.030 1
276 31 31 PHE C C 170.133 0.300 1
277 31 31 PHE CA C 56.603 0.300 1
278 31 31 PHE CB C 37.024 0.300 1
279 31 31 PHE CD1 C 128.956 0.300 1
280 31 31 PHE CD2 C 128.956 0.300 1
281 31 31 PHE CE1 C 128.884 0.300 1
282 31 31 PHE CE2 C 128.884 0.300 1
283 31 31 PHE CZ C 126.021 0.300 1
284 31 31 PHE N N 115.656 0.300 1
285 32 32 THR H H 8.064 0.030 1
286 32 32 THR HA H 4.486 0.030 1
287 32 32 THR HB H 4.194 0.030 1
288 32 32 THR HG2 H 1.156 0.030 1
289 32 32 THR C C 174.296 0.300 1
290 32 32 THR CA C 57.579 0.300 1
291 32 32 THR CB C 67.843 0.300 1
292 32 32 THR CG2 C 20.678 0.300 1
293 32 32 THR N N 103.740 0.300 1
294 33 33 THR H H 9.456 0.030 1
295 33 33 THR HA H 3.899 0.030 1
296 33 33 THR HB H 4.471 0.030 1
297 33 33 THR HG2 H 1.479 0.030 1
298 33 33 THR C C 175.138 0.300 1
299 33 33 THR CA C 62.959 0.300 1
300 33 33 THR CB C 66.140 0.300 1
301 33 33 THR CG2 C 20.435 0.300 1
302 33 33 THR N N 115.786 0.300 1
303 34 34 SER H H 9.189 0.030 1
304 34 34 SER HA H 4.300 0.030 1
305 34 34 SER HB2 H 3.525 0.030 2
306 34 34 SER HB3 H 3.346 0.030 2
307 34 34 SER C C 171.205 0.300 1
308 34 34 SER CA C 59.244 0.300 1
309 34 34 SER CB C 61.587 0.300 1
310 34 34 SER N N 118.247 0.300 1
311 35 35 TRP H H 7.728 0.030 1
312 35 35 TRP HA H 4.143 0.030 1
313 35 35 TRP HB2 H 2.765 0.030 2
314 35 35 TRP HB3 H 3.318 0.030 2
315 35 35 TRP HD1 H 6.784 0.030 1
316 35 35 TRP HE1 H 10.174 0.030 1
317 35 35 TRP HE3 H 5.598 0.030 1
318 35 35 TRP HH2 H 6.938 0.030 1
319 35 35 TRP HZ2 H 7.149 0.030 1
320 35 35 TRP HZ3 H 6.002 0.030 1
321 35 35 TRP C C 174.182 0.300 1
322 35 35 TRP CA C 55.017 0.300 1
323 35 35 TRP CB C 27.316 0.300 1
324 35 35 TRP CD1 C 124.126 0.300 1
325 35 35 TRP CE3 C 119.083 0.300 1
326 35 35 TRP CH2 C 121.094 0.300 1
327 35 35 TRP CZ2 C 110.997 0.300 1
328 35 35 TRP CZ3 C 118.961 0.300 1
329 35 35 TRP N N 118.947 0.300 1
330 35 35 TRP NE1 N 128.379 0.300 1
331 36 36 ARG H H 6.979 0.030 1
332 36 36 ARG HA H 3.966 0.030 1
333 36 36 ARG HB2 H 1.905 0.030 2
334 36 36 ARG HB3 H 2.100 0.030 2
335 36 36 ARG HD2 H 3.320 0.030 2
336 36 36 ARG HD3 H 3.119 0.030 2
337 36 36 ARG HG2 H 2.044 0.030 2
338 36 36 ARG HG3 H 1.999 0.030 2
339 36 36 ARG C C 171.938 0.300 1
340 36 36 ARG CA C 57.880 0.300 1
341 36 36 ARG CB C 29.148 0.300 1
342 36 36 ARG CD C 41.786 0.300 1
343 36 36 ARG CG C 24.913 0.300 1
344 36 36 ARG N N 119.521 0.300 1
345 37 37 ASP H H 7.555 0.030 1
346 37 37 ASP HA H 4.472 0.030 1
347 37 37 ASP HB2 H 2.440 0.030 2
348 37 37 ASP HB3 H 3.458 0.030 2
349 37 37 ASP C C 175.099 0.300 1
350 37 37 ASP CA C 51.527 0.300 1
351 37 37 ASP CB C 38.531 0.300 1
352 37 37 ASP N N 108.274 0.300 1
353 38 38 GLY H H 7.557 0.030 1
354 38 38 GLY HA2 H 4.027 0.030 1
355 38 38 GLY HA3 H 4.027 0.030 1
356 38 38 GLY C C 173.784 0.300 1
357 38 38 GLY CA C 44.957 0.300 1
358 38 38 GLY N N 102.531 0.300 1
359 39 39 LEU H H 9.052 0.030 1
360 39 39 LEU HA H 3.933 0.030 1
361 39 39 LEU HB2 H 1.129 0.030 2
362 39 39 LEU HB3 H 2.136 0.030 2
363 39 39 LEU HD1 H 0.715 0.030 1
364 39 39 LEU HD2 H 0.321 0.030 1
365 39 39 LEU HG H 1.328 0.030 1
366 39 39 LEU C C 176.764 0.300 1
367 39 39 LEU CA C 56.799 0.300 1
368 39 39 LEU CB C 39.109 0.300 1
369 39 39 LEU CD1 C 24.209 0.300 2
370 39 39 LEU CD2 C 21.281 0.300 2
371 39 39 LEU CG C 24.814 0.300 1
372 39 39 LEU N N 124.031 0.300 1
373 40 40 ALA H H 8.991 0.030 1
374 40 40 ALA HA H 3.599 0.030 1
375 40 40 ALA HB H 0.306 0.030 1
376 40 40 ALA C C 177.003 0.300 1
377 40 40 ALA CA C 54.040 0.300 1
378 40 40 ALA CB C 14.910 0.300 1
379 40 40 ALA N N 121.381 0.300 1
380 41 41 PHE H H 8.064 0.030 1
381 41 41 PHE HA H 4.594 0.030 1
382 41 41 PHE HB2 H 2.952 0.030 2
383 41 41 PHE HB3 H 3.616 0.030 2
384 41 41 PHE HD1 H 7.427 0.030 1
385 41 41 PHE HD2 H 7.427 0.030 1
386 41 41 PHE HE1 H 7.298 0.030 1
387 41 41 PHE HE2 H 7.298 0.030 1
388 41 41 PHE HZ H 7.020 0.030 1
389 41 41 PHE C C 175.754 0.300 1
390 41 41 PHE CA C 61.085 0.300 1
391 41 41 PHE CB C 38.104 0.300 1
392 41 41 PHE CD1 C 130.260 0.300 1
393 41 41 PHE CD2 C 130.260 0.300 1
394 41 41 PHE CE1 C 129.623 0.300 1
395 41 41 PHE CE2 C 129.623 0.300 1
396 41 41 PHE CZ C 127.068 0.300 1
397 41 41 PHE N N 112.904 0.300 1
398 42 42 ASN H H 7.283 0.030 1
399 42 42 ASN HA H 4.237 0.030 1
400 42 42 ASN HB2 H 2.408 0.030 2
401 42 42 ASN HB3 H 2.798 0.030 2
402 42 42 ASN HD21 H 7.306 0.030 2
403 42 42 ASN HD22 H 7.637 0.030 2
404 42 42 ASN C C 174.245 0.300 1
405 42 42 ASN CA C 55.617 0.300 1
406 42 42 ASN CB C 38.601 0.300 1
407 42 42 ASN N N 113.155 0.300 1
408 42 42 ASN ND2 N 114.659 0.300 1
409 43 43 ALA H H 9.012 0.030 1
410 43 43 ALA HA H 3.157 0.030 1
411 43 43 ALA HB H 0.383 0.030 1
412 43 43 ALA C C 175.206 0.300 1
413 43 43 ALA CA C 52.871 0.300 1
414 43 43 ALA CB C 15.528 0.300 1
415 43 43 ALA N N 122.561 0.300 1
416 44 44 ILE H H 7.654 0.030 1
417 44 44 ILE HA H 3.211 0.030 1
418 44 44 ILE HB H 2.184 0.030 1
419 44 44 ILE HD1 H 1.244 0.030 1
420 44 44 ILE HG12 H 1.947 0.030 2
421 44 44 ILE HG13 H 0.752 0.030 2
422 44 44 ILE HG2 H 1.205 0.030 1
423 44 44 ILE C C 176.015 0.300 1
424 44 44 ILE CA C 63.618 0.300 1
425 44 44 ILE CB C 35.584 0.300 1
426 44 44 ILE CD1 C 11.751 0.300 1
427 44 44 ILE CG1 C 28.127 0.300 1
428 44 44 ILE CG2 C 17.571 0.300 1
429 44 44 ILE N N 114.455 0.300 1
430 45 45 VAL H H 7.443 0.030 1
431 45 45 VAL HA H 3.494 0.030 1
432 45 45 VAL HB H 2.207 0.030 1
433 45 45 VAL HG1 H 0.896 0.030 1
434 45 45 VAL HG2 H 1.106 0.030 1
435 45 45 VAL C C 174.606 0.300 1
436 45 45 VAL CA C 65.276 0.300 1
437 45 45 VAL CB C 29.328 0.300 1
438 45 45 VAL CG1 C 19.766 0.300 2
439 45 45 VAL CG2 C 19.695 0.300 2
440 45 45 VAL N N 118.943 0.300 1
441 46 46 HIS H H 8.796 0.030 1
442 46 46 HIS HA H 3.655 0.030 1
443 46 46 HIS HB2 H 3.069 0.030 1
444 46 46 HIS HB3 H 3.069 0.030 1
445 46 46 HIS HD2 H 7.785 0.030 1
446 46 46 HIS HE1 H 7.736 0.030 1
447 46 46 HIS C C 173.052 0.300 1
448 46 46 HIS CA C 59.228 0.300 1
449 46 46 HIS CB C 29.055 0.300 1
450 46 46 HIS CD2 C 115.661 0.300 1
451 46 46 HIS CE1 C 135.601 0.300 1
452 46 46 HIS N N 120.826 0.300 1
453 47 47 LYS H H 8.413 0.030 1
454 47 47 LYS HA H 3.848 0.030 1
455 47 47 LYS HB2 H 2.000 0.030 2
456 47 47 LYS HB3 H 1.328 0.030 2
457 47 47 LYS HD2 H 1.623 0.030 2
458 47 47 LYS HD3 H 1.762 0.030 2
459 47 47 LYS HE2 H 2.756 0.030 1
460 47 47 LYS HE3 H 2.756 0.030 1
461 47 47 LYS HG2 H 1.192 0.030 2
462 47 47 LYS HG3 H 0.475 0.030 2
463 47 47 LYS C C 174.757 0.300 1
464 47 47 LYS CA C 54.469 0.300 1
465 47 47 LYS CB C 28.971 0.300 1
466 47 47 LYS CD C 25.742 0.300 1
467 47 47 LYS CE C 40.204 0.300 1
468 47 47 LYS CG C 21.711 0.300 1
469 47 47 LYS N N 117.049 0.300 1
470 48 48 HIS H H 6.733 0.030 1
471 48 48 HIS HA H 4.260 0.030 1
472 48 48 HIS HB2 H 2.198 0.030 2
473 48 48 HIS HB3 H 3.258 0.030 2
474 48 48 HIS HD2 H 6.842 0.030 1
475 48 48 HIS HE1 H 6.825 0.030 1
476 48 48 HIS C C 172.800 0.300 1
477 48 48 HIS CA C 56.757 0.300 1
478 48 48 HIS CB C 29.987 0.300 1
479 48 48 HIS CD2 C 127.205 0.300 1
480 48 48 HIS CE1 C 132.668 0.300 1
481 48 48 HIS N N 112.215 0.300 1
482 49 49 ARG H H 8.806 0.030 1
483 49 49 ARG HA H 4.816 0.030 1
484 49 49 ARG HB2 H 1.748 0.030 2
485 49 49 ARG HB3 H 1.984 0.030 2
486 49 49 ARG HD2 H 3.505 0.030 2
487 49 49 ARG HD3 H 3.440 0.030 2
488 49 49 ARG HE H 8.904 0.030 1
489 49 49 ARG HG2 H 1.458 0.030 2
490 49 49 ARG HG3 H 1.792 0.030 2
491 49 49 ARG C C 169.950 0.300 1
492 49 49 ARG CA C 48.017 0.300 1
493 49 49 ARG CB C 26.752 0.300 1
494 49 49 ARG CD C 37.422 0.300 1
495 49 49 ARG CG C 22.713 0.300 1
496 49 49 ARG N N 119.110 0.300 1
497 49 49 ARG NE N 80.376 0.300 1
498 50 50 PRO HA H 4.175 0.030 1
499 50 50 PRO HB2 H 1.841 0.030 2
500 50 50 PRO HB3 H 1.576 0.030 2
501 50 50 PRO HD2 H 3.177 0.030 2
502 50 50 PRO HD3 H 3.635 0.030 2
503 50 50 PRO HG2 H 1.821 0.030 1
504 50 50 PRO HG3 H 1.821 0.030 1
505 50 50 PRO C C 173.888 0.300 1
506 50 50 PRO CA C 62.430 0.300 1
507 50 50 PRO CB C 28.396 0.300 1
508 50 50 PRO CD C 47.609 0.300 1
509 50 50 PRO CG C 24.617 0.300 1
510 51 51 ASP H H 8.930 0.030 1
511 51 51 ASP HA H 4.293 0.030 1
512 51 51 ASP HB2 H 2.557 0.030 1
513 51 51 ASP HB3 H 2.557 0.030 1
514 51 51 ASP C C 174.874 0.300 1
515 51 51 ASP CA C 52.167 0.300 1
516 51 51 ASP CB C 37.555 0.300 1
517 51 51 ASP N N 113.534 0.300 1
518 52 52 LEU H H 7.749 0.030 1
519 52 52 LEU HA H 4.239 0.030 1
520 52 52 LEU HB2 H 1.489 0.030 2
521 52 52 LEU HB3 H 1.910 0.030 2
522 52 52 LEU HD1 H 0.697 0.030 1
523 52 52 LEU HD2 H 0.748 0.030 1
524 52 52 LEU HG H 1.664 0.030 1
525 52 52 LEU C C 173.823 0.300 1
526 52 52 LEU CA C 53.268 0.300 1
527 52 52 LEU CB C 41.065 0.300 1
528 52 52 LEU CD1 C 23.161 0.300 2
529 52 52 LEU CD2 C 20.441 0.300 2
530 52 52 LEU CG C 24.752 0.300 1
531 52 52 LEU N N 116.354 0.300 1
532 53 53 LEU H H 7.300 0.030 1
533 53 53 LEU HA H 4.523 0.030 1
534 53 53 LEU HB2 H 1.874 0.030 2
535 53 53 LEU HB3 H 1.562 0.030 2
536 53 53 LEU HD1 H 0.963 0.030 1
537 53 53 LEU HD2 H 1.011 0.030 1
538 53 53 LEU HG H 1.654 0.030 1
539 53 53 LEU C C 170.328 0.300 1
540 53 53 LEU CA C 53.326 0.300 1
541 53 53 LEU CB C 41.118 0.300 1
542 53 53 LEU CD1 C 25.161 0.300 2
543 53 53 LEU CD2 C 24.345 0.300 2
544 53 53 LEU CG C 24.912 0.300 1
545 53 53 LEU N N 113.932 0.300 1
546 54 54 ASP H H 8.327 0.030 1
547 54 54 ASP HA H 5.025 0.030 1
548 54 54 ASP HB2 H 2.711 0.030 2
549 54 54 ASP HB3 H 2.581 0.030 2
550 54 54 ASP C C 174.652 0.300 1
551 54 54 ASP CA C 49.588 0.300 1
552 54 54 ASP CB C 38.633 0.300 1
553 54 54 ASP N N 118.424 0.300 1
554 55 55 PHE H H 7.621 0.030 1
555 55 55 PHE HA H 3.543 0.030 1
556 55 55 PHE HB2 H 2.441 0.030 2
557 55 55 PHE HB3 H 2.159 0.030 2
558 55 55 PHE HD1 H 6.730 0.030 1
559 55 55 PHE HD2 H 6.730 0.030 1
560 55 55 PHE HE1 H 7.353 0.030 1
561 55 55 PHE HE2 H 7.353 0.030 1
562 55 55 PHE HZ H 7.065 0.030 1
563 55 55 PHE C C 174.595 0.300 1
564 55 55 PHE CA C 59.936 0.300 1
565 55 55 PHE CB C 36.367 0.300 1
566 55 55 PHE CD1 C 129.246 0.300 1
567 55 55 PHE CD2 C 129.246 0.300 1
568 55 55 PHE CE1 C 129.392 0.300 1
569 55 55 PHE CE2 C 129.392 0.300 1
570 55 55 PHE CZ C 127.920 0.300 1
571 55 55 PHE N N 126.629 0.300 1
572 56 56 GLU H H 8.335 0.030 1
573 56 56 GLU HA H 3.871 0.030 1
574 56 56 GLU HB2 H 2.055 0.030 1
575 56 56 GLU HB3 H 2.055 0.030 1
576 56 56 GLU HG2 H 2.302 0.030 2
577 56 56 GLU HG3 H 2.345 0.030 2
578 56 56 GLU C C 174.102 0.300 1
579 56 56 GLU CA C 56.275 0.300 1
580 56 56 GLU CB C 26.882 0.300 1
581 56 56 GLU CG C 34.584 0.300 1
582 56 56 GLU N N 116.698 0.300 1
583 57 57 SER H H 7.184 0.030 1
584 57 57 SER HA H 4.133 0.030 1
585 57 57 SER HB2 H 3.805 0.030 2
586 57 57 SER HB3 H 3.767 0.030 2
587 57 57 SER C C 172.535 0.300 1
588 57 57 SER CA C 57.176 0.300 1
589 57 57 SER CB C 61.732 0.300 1
590 57 57 SER N N 111.403 0.300 1
591 58 58 LEU H H 7.141 0.030 1
592 58 58 LEU HA H 4.295 0.030 1
593 58 58 LEU HB2 H 1.123 0.030 2
594 58 58 LEU HB3 H 0.841 0.030 2
595 58 58 LEU HD1 H 0.451 0.030 1
596 58 58 LEU HD2 H 0.777 0.030 1
597 58 58 LEU HG H 1.461 0.030 1
598 58 58 LEU C C 174.805 0.300 1
599 58 58 LEU CA C 52.119 0.300 1
600 58 58 LEU CB C 38.881 0.300 1
601 58 58 LEU CD1 C 23.797 0.300 2
602 58 58 LEU CD2 C 18.819 0.300 2
603 58 58 LEU CG C 23.838 0.300 1
604 58 58 LEU N N 121.787 0.300 1
605 59 59 LYS H H 9.248 0.030 1
606 59 59 LYS HA H 4.569 0.030 1
607 59 59 LYS HB2 H 1.661 0.030 2
608 59 59 LYS HB3 H 1.932 0.030 2
609 59 59 LYS HD2 H 1.518 0.030 1
610 59 59 LYS HD3 H 1.518 0.030 1
611 59 59 LYS HE2 H 2.838 0.030 1
612 59 59 LYS HE3 H 2.838 0.030 1
613 59 59 LYS HG2 H 1.338 0.030 2
614 59 59 LYS HG3 H 1.250 0.030 2
615 59 59 LYS C C 175.956 0.300 1
616 59 59 LYS CA C 51.894 0.300 1
617 59 59 LYS CB C 32.851 0.300 1
618 59 59 LYS CD C 26.528 0.300 1
619 59 59 LYS CE C 39.934 0.300 1
620 59 59 LYS CG C 22.170 0.300 1
621 59 59 LYS N N 121.188 0.300 1
622 60 60 LYS HA H 3.532 0.030 1
623 60 60 LYS HB2 H 1.733 0.030 1
624 60 60 LYS HB3 H 1.733 0.030 1
625 60 60 LYS HD2 H 1.557 0.030 1
626 60 60 LYS HD3 H 1.557 0.030 1
627 60 60 LYS HE2 H 2.939 0.030 1
628 60 60 LYS HE3 H 2.939 0.030 1
629 60 60 LYS HG2 H 1.372 0.030 1
630 60 60 LYS HG3 H 1.372 0.030 1
631 60 60 LYS C C 173.203 0.300 1
632 60 60 LYS CA C 57.325 0.300 1
633 60 60 LYS CB C 30.573 0.300 1
634 60 60 LYS CD C 27.413 0.300 1
635 60 60 LYS CE C 39.695 0.300 1
636 60 60 LYS CG C 22.055 0.300 1
637 61 61 CYS H H 7.693 0.030 1
638 61 61 CYS HA H 4.402 0.030 1
639 61 61 CYS HB2 H 2.763 0.030 2
640 61 61 CYS HB3 H 3.204 0.030 2
641 61 61 CYS C C 172.607 0.300 1
642 61 61 CYS CA C 55.883 0.300 1
643 61 61 CYS CB C 25.432 0.300 1
644 61 61 CYS N N 110.614 0.300 1
645 62 62 ASN H H 7.344 0.030 1
646 62 62 ASN HA H 5.164 0.030 1
647 62 62 ASN HB2 H 2.959 0.030 2
648 62 62 ASN HB3 H 3.028 0.030 2
649 62 62 ASN HD21 H 7.642 0.030 2
650 62 62 ASN HD22 H 6.797 0.030 2
651 62 62 ASN C C 171.937 0.300 1
652 62 62 ASN CA C 48.806 0.300 1
653 62 62 ASN CB C 35.214 0.300 1
654 62 62 ASN N N 123.428 0.300 1
655 62 62 ASN ND2 N 113.326 0.300 1
656 63 63 ALA H H 7.215 0.030 1
657 63 63 ALA HA H 4.098 0.030 1
658 63 63 ALA HB H 1.479 0.030 1
659 63 63 ALA C C 176.107 0.300 1
660 63 63 ALA CA C 54.027 0.300 1
661 63 63 ALA CB C 17.470 0.300 1
662 63 63 ALA N N 121.467 0.300 1
663 64 64 HIS H H 8.600 0.030 1
664 64 64 HIS HA H 3.839 0.030 1
665 64 64 HIS HB2 H 3.048 0.030 1
666 64 64 HIS HB3 H 3.048 0.030 1
667 64 64 HIS HD2 H 6.782 0.030 1
668 64 64 HIS HE1 H 7.677 0.030 1
669 64 64 HIS C C 174.868 0.300 1
670 64 64 HIS CA C 59.420 0.300 1
671 64 64 HIS CB C 28.571 0.300 1
672 64 64 HIS CD2 C 115.947 0.300 1
673 64 64 HIS CE1 C 135.843 0.300 1
674 64 64 HIS N N 115.330 0.300 1
675 65 65 TYR H H 8.116 0.030 1
676 65 65 TYR HA H 3.906 0.030 1
677 65 65 TYR HB2 H 3.061 0.030 2
678 65 65 TYR HB3 H 2.862 0.030 2
679 65 65 TYR HD1 H 7.154 0.030 1
680 65 65 TYR HD2 H 7.154 0.030 1
681 65 65 TYR HE1 H 6.660 0.030 1
682 65 65 TYR HE2 H 6.660 0.030 1
683 65 65 TYR C C 175.688 0.300 1
684 65 65 TYR CA C 59.375 0.300 1
685 65 65 TYR CB C 36.119 0.300 1
686 65 65 TYR CD1 C 131.294 0.300 1
687 65 65 TYR CD2 C 131.294 0.300 1
688 65 65 TYR CE1 C 115.634 0.300 1
689 65 65 TYR CE2 C 115.634 0.300 1
690 65 65 TYR N N 117.726 0.300 1
691 66 66 ASN H H 8.764 0.030 1
692 66 66 ASN HA H 4.040 0.030 1
693 66 66 ASN HB2 H 2.197 0.030 2
694 66 66 ASN HB3 H 3.420 0.030 2
695 66 66 ASN HD21 H 7.291 0.030 2
696 66 66 ASN HD22 H 6.908 0.030 2
697 66 66 ASN C C 176.917 0.300 1
698 66 66 ASN CA C 53.527 0.300 1
699 66 66 ASN CB C 35.681 0.300 1
700 66 66 ASN N N 119.212 0.300 1
701 66 66 ASN ND2 N 106.940 0.300 1
702 67 67 LEU H H 8.607 0.030 1
703 67 67 LEU HA H 3.287 0.030 1
704 67 67 LEU HB2 H 1.714 0.030 2
705 67 67 LEU HB3 H 0.522 0.030 2
706 67 67 LEU HD1 H 1.033 0.030 1
707 67 67 LEU HD2 H 1.074 0.030 1
708 67 67 LEU HG H 1.605 0.030 1
709 67 67 LEU C C 173.241 0.300 1
710 67 67 LEU CA C 55.628 0.300 1
711 67 67 LEU CB C 39.786 0.300 1
712 67 67 LEU CD1 C 24.166 0.300 2
713 67 67 LEU CD2 C 22.843 0.300 2
714 67 67 LEU CG C 25.206 0.300 1
715 67 67 LEU N N 122.559 0.300 1
716 68 68 GLN H H 7.907 0.030 1
717 68 68 GLN HA H 3.640 0.030 1
718 68 68 GLN HB2 H 1.799 0.030 1
719 68 68 GLN HB3 H 1.799 0.030 1
720 68 68 GLN HE21 H 7.112 0.030 2
721 68 68 GLN HE22 H 6.889 0.030 2
722 68 68 GLN HG2 H 2.086 0.030 2
723 68 68 GLN HG3 H 2.251 0.030 2
724 68 68 GLN C C 175.379 0.300 1
725 68 68 GLN CA C 56.486 0.300 1
726 68 68 GLN CB C 26.544 0.300 1
727 68 68 GLN CG C 31.486 0.300 1
728 68 68 GLN N N 115.657 0.300 1
729 68 68 GLN NE2 N 111.465 0.300 1
730 69 69 ASN H H 8.396 0.030 1
731 69 69 ASN HA H 4.042 0.030 1
732 69 69 ASN HB2 H 2.722 0.030 2
733 69 69 ASN HB3 H 2.177 0.030 2
734 69 69 ASN HD21 H 6.085 0.030 2
735 69 69 ASN HD22 H 7.957 0.030 2
736 69 69 ASN C C 174.835 0.300 1
737 69 69 ASN CA C 55.083 0.300 1
738 69 69 ASN CB C 37.678 0.300 1
739 69 69 ASN N N 116.239 0.300 1
740 69 69 ASN ND2 N 112.542 0.300 1
741 70 70 ALA H H 7.436 0.030 1
742 70 70 ALA HA H 3.912 0.030 1
743 70 70 ALA HB H 1.424 0.030 1
744 70 70 ALA C C 176.537 0.300 1
745 70 70 ALA CA C 53.460 0.300 1
746 70 70 ALA CB C 15.444 0.300 1
747 70 70 ALA N N 118.778 0.300 1
748 71 71 PHE H H 8.301 0.030 1
749 71 71 PHE HA H 4.574 0.030 1
750 71 71 PHE HB2 H 3.058 0.030 1
751 71 71 PHE HB3 H 3.058 0.030 1
752 71 71 PHE HD1 H 6.784 0.030 1
753 71 71 PHE HD2 H 6.784 0.030 1
754 71 71 PHE HE1 H 5.799 0.030 1
755 71 71 PHE HE2 H 5.799 0.030 1
756 71 71 PHE HZ H 6.370 0.030 1
757 71 71 PHE C C 177.762 0.300 1
758 71 71 PHE CA C 54.041 0.300 1
759 71 71 PHE CB C 33.973 0.300 1
760 71 71 PHE CD1 C 127.565 0.300 1
761 71 71 PHE CD2 C 127.565 0.300 1
762 71 71 PHE CE1 C 127.636 0.300 1
763 71 71 PHE CE2 C 127.636 0.300 1
764 71 71 PHE CZ C 126.571 0.300 1
765 71 71 PHE N N 114.608 0.300 1
766 72 72 ASN H H 8.895 0.030 1
767 72 72 ASN HA H 4.569 0.030 1
768 72 72 ASN HB2 H 2.999 0.030 2
769 72 72 ASN HB3 H 2.752 0.030 2
770 72 72 ASN HD21 H 6.979 0.030 2
771 72 72 ASN HD22 H 7.584 0.030 2
772 72 72 ASN C C 175.410 0.300 1
773 72 72 ASN CA C 53.801 0.300 1
774 72 72 ASN CB C 35.301 0.300 1
775 72 72 ASN N N 118.832 0.300 1
776 72 72 ASN ND2 N 111.600 0.300 1
777 73 73 LEU H H 8.156 0.030 1
778 73 73 LEU HA H 4.136 0.030 1
779 73 73 LEU HB2 H 1.996 0.030 2
780 73 73 LEU HB3 H 1.384 0.030 2
781 73 73 LEU HD1 H 0.925 0.030 1
782 73 73 LEU HD2 H 0.954 0.030 1
783 73 73 LEU HG H 1.822 0.030 1
784 73 73 LEU C C 177.188 0.300 1
785 73 73 LEU CA C 56.197 0.300 1
786 73 73 LEU CB C 41.057 0.300 1
787 73 73 LEU CD1 C 24.400 0.300 2
788 73 73 LEU CD2 C 22.807 0.300 2
789 73 73 LEU CG C 24.821 0.300 1
790 73 73 LEU N N 122.177 0.300 1
791 74 74 ALA H H 8.672 0.030 1
792 74 74 ALA HA H 3.713 0.030 1
793 74 74 ALA HB H 1.536 0.030 1
794 74 74 ALA C C 177.154 0.300 1
795 74 74 ALA CA C 52.807 0.300 1
796 74 74 ALA CB C 14.989 0.300 1
797 74 74 ALA N N 119.292 0.300 1
798 75 75 GLU H H 7.511 0.030 1
799 75 75 GLU HA H 3.951 0.030 1
800 75 75 GLU HB2 H 2.147 0.030 2
801 75 75 GLU HB3 H 2.045 0.030 2
802 75 75 GLU HG2 H 1.961 0.030 2
803 75 75 GLU HG3 H 1.901 0.030 2
804 75 75 GLU C C 175.921 0.300 1
805 75 75 GLU CA C 57.762 0.300 1
806 75 75 GLU CB C 28.545 0.300 1
807 75 75 GLU CG C 34.873 0.300 1
808 75 75 GLU N N 118.368 0.300 1
809 76 76 LYS H H 8.498 0.030 1
810 76 76 LYS HA H 3.931 0.030 1
811 76 76 LYS HB2 H 1.780 0.030 2
812 76 76 LYS HB3 H 1.975 0.030 2
813 76 76 LYS HD2 H 1.617 0.030 1
814 76 76 LYS HD3 H 1.617 0.030 1
815 76 76 LYS HE2 H 2.919 0.030 1
816 76 76 LYS HE3 H 2.919 0.030 1
817 76 76 LYS HG2 H 1.453 0.030 2
818 76 76 LYS HG3 H 1.354 0.030 2
819 76 76 LYS C C 176.186 0.300 1
820 76 76 LYS CA C 57.005 0.300 1
821 76 76 LYS CB C 31.184 0.300 1
822 76 76 LYS CD C 26.798 0.300 1
823 76 76 LYS CE C 39.599 0.300 1
824 76 76 LYS CG C 22.725 0.300 1
825 76 76 LYS N N 118.480 0.300 1
826 77 77 GLU H H 8.476 0.030 1
827 77 77 GLU HA H 4.521 0.030 1
828 77 77 GLU HB2 H 2.052 0.030 2
829 77 77 GLU HB3 H 1.818 0.030 2
830 77 77 GLU HG2 H 2.334 0.030 2
831 77 77 GLU HG3 H 2.265 0.030 2
832 77 77 GLU C C 175.724 0.300 1
833 77 77 GLU CA C 54.043 0.300 1
834 77 77 GLU CB C 27.334 0.300 1
835 77 77 GLU CG C 32.904 0.300 1
836 77 77 GLU N N 111.855 0.300 1
837 78 78 LEU H H 6.514 0.030 1
838 78 78 LEU HA H 4.413 0.030 1
839 78 78 LEU HB2 H 1.765 0.030 2
840 78 78 LEU HB3 H 0.553 0.030 2
841 78 78 LEU HD1 H 0.525 0.030 1
842 78 78 LEU HD2 H 0.751 0.030 1
843 78 78 LEU HG H 1.326 0.030 1
844 78 78 LEU C C 173.848 0.300 1
845 78 78 LEU CA C 51.192 0.300 1
846 78 78 LEU CB C 37.846 0.300 1
847 78 78 LEU CD1 C 23.786 0.300 2
848 78 78 LEU CD2 C 19.417 0.300 2
849 78 78 LEU CG C 24.544 0.300 1
850 78 78 LEU N N 113.437 0.300 1
851 79 79 GLY H H 6.918 0.030 1
852 79 79 GLY HA2 H 3.825 0.030 2
853 79 79 GLY HA3 H 3.731 0.030 2
854 79 79 GLY C C 172.275 0.300 1
855 79 79 GLY CA C 43.772 0.300 1
856 79 79 GLY N N 105.985 0.300 1
857 80 80 LEU H H 7.745 0.030 1
858 80 80 LEU HA H 4.239 0.030 1
859 80 80 LEU HB2 H 1.090 0.030 2
860 80 80 LEU HB3 H 1.285 0.030 2
861 80 80 LEU HD1 H 0.079 0.030 1
862 80 80 LEU HD2 H 0.445 0.030 1
863 80 80 LEU HG H 0.794 0.030 1
864 80 80 LEU C C 172.425 0.300 1
865 80 80 LEU CA C 51.260 0.300 1
866 80 80 LEU CB C 37.821 0.300 1
867 80 80 LEU CD1 C 22.891 0.300 2
868 80 80 LEU CD2 C 20.445 0.300 2
869 80 80 LEU CG C 23.126 0.300 1
870 80 80 LEU N N 121.968 0.300 1
871 81 81 THR H H 7.662 0.030 1
872 81 81 THR HA H 3.796 0.030 1
873 81 81 THR HB H 3.701 0.030 1
874 81 81 THR HG2 H 1.050 0.030 1
875 81 81 THR C C 171.665 0.300 1
876 81 81 THR CA C 61.278 0.300 1
877 81 81 THR CB C 67.468 0.300 1
878 81 81 THR CG2 C 19.573 0.300 1
879 81 81 THR N N 121.183 0.300 1
880 82 82 LYS H H 8.589 0.030 1
881 82 82 LYS HA H 4.293 0.030 1
882 82 82 LYS HB2 H 1.540 0.030 2
883 82 82 LYS HB3 H 1.487 0.030 2
884 82 82 LYS HD2 H 1.646 0.030 1
885 82 82 LYS HD3 H 1.646 0.030 1
886 82 82 LYS HE2 H 2.919 0.030 1
887 82 82 LYS HE3 H 2.919 0.030 1
888 82 82 LYS HG2 H 1.350 0.030 2
889 82 82 LYS HG3 H 1.282 0.030 2
890 82 82 LYS C C 173.647 0.300 1
891 82 82 LYS CA C 54.334 0.300 1
892 82 82 LYS CB C 28.907 0.300 1
893 82 82 LYS CD C 27.456 0.300 1
894 82 82 LYS CE C 39.578 0.300 1
895 82 82 LYS CG C 22.855 0.300 1
896 82 82 LYS N N 126.194 0.300 1
897 83 83 LEU H H 6.428 0.030 1
898 83 83 LEU HA H 4.099 0.030 1
899 83 83 LEU HB2 H 1.511 0.030 2
900 83 83 LEU HB3 H 1.177 0.030 2
901 83 83 LEU HD1 H 0.838 0.030 1
902 83 83 LEU HD2 H 0.690 0.030 1
903 83 83 LEU HG H 1.644 0.030 1
904 83 83 LEU C C 173.579 0.300 1
905 83 83 LEU CA C 52.910 0.300 1
906 83 83 LEU CB C 41.105 0.300 1
907 83 83 LEU CD1 C 23.242 0.300 2
908 83 83 LEU CD2 C 19.790 0.300 2
909 83 83 LEU CG C 23.929 0.300 1
910 83 83 LEU N N 123.906 0.300 1
911 84 84 LEU H H 7.116 0.030 1
912 84 84 LEU HA H 4.254 0.030 1
913 84 84 LEU HB2 H 0.202 0.030 2
914 84 84 LEU HB3 H 0.677 0.030 2
915 84 84 LEU HD1 H 0.389 0.030 1
916 84 84 LEU HD2 H 0.462 0.030 1
917 84 84 LEU HG H 1.011 0.030 1
918 84 84 LEU C C 172.548 0.300 1
919 84 84 LEU CA C 49.594 0.300 1
920 84 84 LEU CB C 42.004 0.300 1
921 84 84 LEU CD1 C 24.283 0.300 2
922 84 84 LEU CD2 C 20.847 0.300 2
923 84 84 LEU CG C 24.231 0.300 1
924 84 84 LEU N N 116.010 0.300 1
925 85 85 ASP H H 8.769 0.030 1
926 85 85 ASP HA H 5.063 0.030 1
927 85 85 ASP HB2 H 2.744 0.030 2
928 85 85 ASP HB3 H 2.324 0.030 2
929 85 85 ASP C C 174.082 0.300 1
930 85 85 ASP CA C 49.053 0.300 1
931 85 85 ASP CB C 39.748 0.300 1
932 85 85 ASP N N 121.996 0.300 1
933 86 86 PRO HA H 3.996 0.030 1
934 86 86 PRO HB2 H 1.685 0.030 2
935 86 86 PRO HB3 H 1.977 0.030 2
936 86 86 PRO HD2 H 3.935 0.030 1
937 86 86 PRO HD3 H 3.935 0.030 1
938 86 86 PRO HG2 H 1.499 0.030 2
939 86 86 PRO HG3 H 1.940 0.030 2
940 86 86 PRO C C 175.626 0.300 1
941 86 86 PRO CA C 64.224 0.300 1
942 86 86 PRO CB C 30.010 0.300 1
943 86 86 PRO CD C 48.287 0.300 1
944 86 86 PRO CG C 25.682 0.300 1
945 87 87 GLU H H 9.511 0.030 1
946 87 87 GLU HA H 4.094 0.030 1
947 87 87 GLU HB2 H 1.936 0.030 2
948 87 87 GLU HB3 H 1.986 0.030 2
949 87 87 GLU HG2 H 2.313 0.030 2
950 87 87 GLU HG3 H 2.387 0.030 2
951 87 87 GLU C C 174.912 0.300 1
952 87 87 GLU CA C 56.873 0.300 1
953 87 87 GLU CB C 26.682 0.300 1
954 87 87 GLU CG C 34.858 0.300 1
955 87 87 GLU N N 115.390 0.300 1
956 88 88 ASP H H 7.686 0.030 1
957 88 88 ASP HA H 4.523 0.030 1
958 88 88 ASP HB2 H 2.708 0.030 2
959 88 88 ASP HB3 H 2.817 0.030 2
960 88 88 ASP C C 174.104 0.300 1
961 88 88 ASP CA C 53.327 0.300 1
962 88 88 ASP CB C 39.744 0.300 1
963 88 88 ASP N N 115.066 0.300 1
964 89 89 VAL H H 7.276 0.030 1
965 89 89 VAL HA H 4.057 0.030 1
966 89 89 VAL HB H 2.128 0.030 1
967 89 89 VAL HG1 H 1.216 0.030 1
968 89 89 VAL HG2 H 1.036 0.030 1
969 89 89 VAL C C 173.148 0.300 1
970 89 89 VAL CA C 61.465 0.300 1
971 89 89 VAL CB C 31.541 0.300 1
972 89 89 VAL CG1 C 21.423 0.300 2
973 89 89 VAL CG2 C 21.594 0.300 2
974 89 89 VAL N N 117.164 0.300 1
975 90 90 ASN H H 7.874 0.030 1
976 90 90 ASN HA H 5.073 0.030 1
977 90 90 ASN HB2 H 2.826 0.030 2
978 90 90 ASN HB3 H 2.436 0.030 2
979 90 90 ASN HD21 H 8.029 0.030 2
980 90 90 ASN HD22 H 6.820 0.030 2
981 90 90 ASN C C 172.220 0.300 1
982 90 90 ASN CA C 49.655 0.300 1
983 90 90 ASN CB C 33.783 0.300 1
984 90 90 ASN N N 117.165 0.300 1
985 90 90 ASN ND2 N 111.063 0.300 1
986 91 91 VAL H H 8.094 0.030 1
987 91 91 VAL HA H 4.447 0.030 1
988 91 91 VAL HB H 2.167 0.030 1
989 91 91 VAL HG1 H 0.442 0.030 1
990 91 91 VAL HG2 H 0.775 0.030 1
991 91 91 VAL C C 172.339 0.300 1
992 91 91 VAL CA C 56.933 0.300 1
993 91 91 VAL CB C 33.403 0.300 1
994 91 91 VAL CG1 C 14.957 0.300 2
995 91 91 VAL CG2 C 19.911 0.300 2
996 91 91 VAL N N 116.072 0.300 1
997 92 92 ASP H H 8.282 0.030 1
998 92 92 ASP HA H 4.278 0.030 1
999 92 92 ASP HB2 H 2.550 0.030 2
1000 92 92 ASP HB3 H 2.629 0.030 2
1001 92 92 ASP C C 175.018 0.300 1
1002 92 92 ASP CA C 55.257 0.300 1
1003 92 92 ASP CB C 38.500 0.300 1
1004 92 92 ASP N N 118.636 0.300 1
1005 93 93 GLN H H 8.023 0.030 1
1006 93 93 GLN HA H 4.745 0.030 1
1007 93 93 GLN HB2 H 1.866 0.030 2
1008 93 93 GLN HB3 H 2.014 0.030 2
1009 93 93 GLN HE21 H 7.483 0.030 2
1010 93 93 GLN HE22 H 6.769 0.030 2
1011 93 93 GLN HG2 H 2.210 0.030 1
1012 93 93 GLN HG3 H 2.210 0.030 1
1013 93 93 GLN C C 169.610 0.300 1
1014 93 93 GLN CA C 50.192 0.300 1
1015 93 93 GLN CB C 26.777 0.300 1
1016 93 93 GLN CG C 31.227 0.300 1
1017 93 93 GLN N N 114.968 0.300 1
1018 93 93 GLN NE2 N 111.513 0.300 1
1019 94 94 PRO HA H 4.139 0.030 1
1020 94 94 PRO HB2 H 1.702 0.030 2
1021 94 94 PRO HB3 H 2.449 0.030 2
1022 94 94 PRO HD2 H 3.291 0.030 2
1023 94 94 PRO HD3 H 3.679 0.030 2
1024 94 94 PRO HG2 H 2.333 0.030 2
1025 94 94 PRO HG3 H 1.734 0.030 2
1026 94 94 PRO C C 172.668 0.300 1
1027 94 94 PRO CA C 60.370 0.300 1
1028 94 94 PRO CB C 30.836 0.300 1
1029 94 94 PRO CD C 47.716 0.300 1
1030 94 94 PRO CG C 24.653 0.300 1
1031 95 95 ASP H H 8.764 0.030 1
1032 95 95 ASP HA H 4.474 0.030 1
1033 95 95 ASP HB2 H 2.609 0.030 2
1034 95 95 ASP HB3 H 2.729 0.030 2
1035 95 95 ASP C C 172.806 0.300 1
1036 95 95 ASP CA C 51.943 0.300 1
1037 95 95 ASP CB C 39.441 0.300 1
1038 95 95 ASP N N 120.313 0.300 1
1039 96 96 GLU H H 8.373 0.030 1
1040 96 96 GLU HA H 4.108 0.030 1
1041 96 96 GLU HB2 H 1.905 0.030 1
1042 96 96 GLU HB3 H 1.905 0.030 1
1043 96 96 GLU HG2 H 2.172 0.030 2
1044 96 96 GLU HG3 H 2.091 0.030 2
1045 96 96 GLU C C 175.316 0.300 1
1046 96 96 GLU CA C 56.539 0.300 1
1047 96 96 GLU CB C 28.589 0.300 1
1048 96 96 GLU CG C 34.473 0.300 1
1049 96 96 GLU N N 129.295 0.300 1
1050 97 97 LYS H H 8.191 0.030 1
1051 97 97 LYS HA H 3.725 0.030 1
1052 97 97 LYS HB2 H 1.769 0.030 2
1053 97 97 LYS HB3 H 1.836 0.030 2
1054 97 97 LYS HD2 H 1.586 0.030 1
1055 97 97 LYS HD3 H 1.586 0.030 1
1056 97 97 LYS HE2 H 2.892 0.030 1
1057 97 97 LYS HE3 H 2.892 0.030 1
1058 97 97 LYS HG2 H 1.292 0.030 2
1059 97 97 LYS HG3 H 1.384 0.030 2
1060 97 97 LYS C C 177.357 0.300 1
1061 97 97 LYS CA C 57.590 0.300 1
1062 97 97 LYS CB C 29.286 0.300 1
1063 97 97 LYS CD C 26.753 0.300 1
1064 97 97 LYS CE C 39.695 0.300 1
1065 97 97 LYS CG C 22.649 0.300 1
1066 97 97 LYS N N 116.523 0.300 1
1067 98 98 SER H H 7.786 0.030 1
1068 98 98 SER HA H 4.052 0.030 1
1069 98 98 SER HB2 H 3.722 0.030 2
1070 98 98 SER HB3 H 3.843 0.030 2
1071 98 98 SER C C 173.943 0.300 1
1072 98 98 SER CA C 59.554 0.300 1
1073 98 98 SER CB C 59.906 0.300 1
1074 98 98 SER N N 115.918 0.300 1
1075 99 99 ILE H H 7.564 0.030 1
1076 99 99 ILE HA H 3.512 0.030 1
1077 99 99 ILE HB H 2.201 0.030 1
1078 99 99 ILE HD1 H 0.891 0.030 1
1079 99 99 ILE HG12 H 1.720 0.030 2
1080 99 99 ILE HG13 H 0.965 0.030 2
1081 99 99 ILE HG2 H 0.158 0.030 1
1082 99 99 ILE C C 175.426 0.300 1
1083 99 99 ILE CA C 63.835 0.300 1
1084 99 99 ILE CB C 34.151 0.300 1
1085 99 99 ILE CD1 C 11.091 0.300 1
1086 99 99 ILE CG1 C 27.523 0.300 1
1087 99 99 ILE CG2 C 14.883 0.300 1
1088 99 99 ILE N N 123.608 0.300 1
1089 100 100 ILE H H 8.516 0.030 1
1090 100 100 ILE HA H 2.658 0.030 1
1091 100 100 ILE HB H 1.388 0.030 1
1092 100 100 ILE HD1 H 0.428 0.030 1
1093 100 100 ILE HG12 H -0.632 0.030 2
1094 100 100 ILE HG13 H 1.146 0.030 2
1095 100 100 ILE HG2 H 0.348 0.030 1
1096 100 100 ILE C C 174.656 0.300 1
1097 100 100 ILE CA C 64.255 0.300 1
1098 100 100 ILE CB C 35.219 0.300 1
1099 100 100 ILE CD1 C 12.354 0.300 1
1100 100 100 ILE CG1 C 26.898 0.300 1
1101 100 100 ILE CG2 C 13.881 0.300 1
1102 100 100 ILE N N 119.458 0.300 1
1103 101 101 THR H H 7.665 0.030 1
1104 101 101 THR HA H 3.560 0.030 1
1105 101 101 THR HB H 4.056 0.030 1
1106 101 101 THR HG2 H 1.047 0.030 1
1107 101 101 THR C C 173.807 0.300 1
1108 101 101 THR CA C 64.431 0.300 1
1109 101 101 THR CB C 66.436 0.300 1
1110 101 101 THR CG2 C 19.149 0.300 1
1111 101 101 THR N N 113.588 0.300 1
1112 102 102 TYR H H 7.474 0.030 1
1113 102 102 TYR HA H 4.218 0.030 1
1114 102 102 TYR HB2 H 2.800 0.030 2
1115 102 102 TYR HB3 H 2.657 0.030 2
1116 102 102 TYR HD1 H 6.631 0.030 1
1117 102 102 TYR HD2 H 6.631 0.030 1
1118 102 102 TYR HE1 H 6.515 0.030 1
1119 102 102 TYR HE2 H 6.515 0.030 1
1120 102 102 TYR C C 176.158 0.300 1
1121 102 102 TYR CA C 59.014 0.300 1
1122 102 102 TYR CB C 36.891 0.300 1
1123 102 102 TYR CD1 C 129.612 0.300 1
1124 102 102 TYR CD2 C 129.612 0.300 1
1125 102 102 TYR CE1 C 116.462 0.300 1
1126 102 102 TYR CE2 C 116.462 0.300 1
1127 102 102 TYR N N 119.329 0.300 1
1128 103 103 VAL H H 9.222 0.030 1
1129 103 103 VAL HA H 2.955 0.030 1
1130 103 103 VAL HB H 1.659 0.030 1
1131 103 103 VAL HG1 H 0.233 0.030 1
1132 103 103 VAL HG2 H 0.908 0.030 1
1133 103 103 VAL C C 175.886 0.300 1
1134 103 103 VAL CA C 65.007 0.300 1
1135 103 103 VAL CB C 28.650 0.300 1
1136 103 103 VAL CG1 C 22.144 0.300 2
1137 103 103 VAL CG2 C 20.335 0.300 2
1138 103 103 VAL N N 122.910 0.300 1
1139 104 104 ALA H H 8.897 0.030 1
1140 104 104 ALA HA H 3.850 0.030 1
1141 104 104 ALA HB H 1.335 0.030 1
1142 104 104 ALA C C 177.218 0.300 1
1143 104 104 ALA CA C 53.179 0.300 1
1144 104 104 ALA CB C 14.754 0.300 1
1145 104 104 ALA N N 121.847 0.300 1
1146 105 105 THR H H 7.417 0.030 1
1147 105 105 THR HA H 4.217 0.030 1
1148 105 105 THR HB H 4.111 0.030 1
1149 105 105 THR HG2 H 1.412 0.030 1
1150 105 105 THR C C 175.532 0.300 1
1151 105 105 THR CA C 63.196 0.300 1
1152 105 105 THR CB C 66.697 0.300 1
1153 105 105 THR CG2 C 19.636 0.300 1
1154 105 105 THR N N 109.267 0.300 1
1155 106 106 TYR H H 7.294 0.030 1
1156 106 106 TYR HA H 4.192 0.030 1
1157 106 106 TYR HB2 H 3.179 0.030 2
1158 106 106 TYR HB3 H 4.165 0.030 2
1159 106 106 TYR HD1 H 6.976 0.030 1
1160 106 106 TYR HD2 H 6.976 0.030 1
1161 106 106 TYR HE1 H 6.682 0.030 1
1162 106 106 TYR HE2 H 6.682 0.030 1
1163 106 106 TYR C C 174.616 0.300 1
1164 106 106 TYR CA C 57.544 0.300 1
1165 106 106 TYR CB C 33.911 0.300 1
1166 106 106 TYR CD1 C 127.492 0.300 1
1167 106 106 TYR CD2 C 127.492 0.300 1
1168 106 106 TYR CE1 C 115.710 0.300 1
1169 106 106 TYR CE2 C 115.710 0.300 1
1170 106 106 TYR N N 124.649 0.300 1
1171 107 107 TYR H H 7.854 0.030 1
1172 107 107 TYR HA H 2.943 0.030 1
1173 107 107 TYR HB2 H 2.465 0.030 2
1174 107 107 TYR HB3 H 1.931 0.030 2
1175 107 107 TYR HD1 H 5.285 0.030 1
1176 107 107 TYR HD2 H 5.285 0.030 1
1177 107 107 TYR HE1 H 6.226 0.030 1
1178 107 107 TYR HE2 H 6.226 0.030 1
1179 107 107 TYR C C 175.860 0.300 1
1180 107 107 TYR CA C 58.291 0.300 1
1181 107 107 TYR CB C 35.610 0.300 1
1182 107 107 TYR CD1 C 129.804 0.300 1
1183 107 107 TYR CD2 C 129.804 0.300 1
1184 107 107 TYR CE1 C 115.285 0.300 1
1185 107 107 TYR CE2 C 115.285 0.300 1
1186 107 107 TYR N N 120.317 0.300 1
1187 108 108 HIS H H 8.437 0.030 1
1188 108 108 HIS HA H 3.639 0.030 1
1189 108 108 HIS HB2 H 2.933 0.030 1
1190 108 108 HIS HB3 H 2.933 0.030 1
1191 108 108 HIS HD2 H 6.879 0.030 1
1192 108 108 HIS HE1 H 7.636 0.030 1
1193 108 108 HIS C C 174.372 0.300 1
1194 108 108 HIS CA C 57.756 0.300 1
1195 108 108 HIS CB C 27.864 0.300 1
1196 108 108 HIS CD2 C 118.981 0.300 1
1197 108 108 HIS CE1 C 135.969 0.300 1
1198 108 108 HIS N N 119.045 0.300 1
1199 109 109 TYR H H 7.428 0.030 1
1200 109 109 TYR HA H 3.846 0.030 1
1201 109 109 TYR HB2 H 2.939 0.030 2
1202 109 109 TYR HB3 H 2.389 0.030 2
1203 109 109 TYR HD1 H 5.906 0.030 1
1204 109 109 TYR HD2 H 5.906 0.030 1
1205 109 109 TYR HE1 H 6.498 0.030 1
1206 109 109 TYR HE2 H 6.498 0.030 1
1207 109 109 TYR C C 175.466 0.300 1
1208 109 109 TYR CA C 59.446 0.300 1
1209 109 109 TYR CB C 37.473 0.300 1
1210 109 109 TYR CD1 C 130.163 0.300 1
1211 109 109 TYR CD2 C 130.163 0.300 1
1212 109 109 TYR CE1 C 116.331 0.300 1
1213 109 109 TYR CE2 C 116.331 0.300 1
1214 109 109 TYR N N 118.085 0.300 1
1215 110 110 PHE H H 8.741 0.030 1
1216 110 110 PHE HA H 4.066 0.030 1
1217 110 110 PHE HB2 H 2.504 0.030 2
1218 110 110 PHE HB3 H 2.657 0.030 2
1219 110 110 PHE HD1 H 7.276 0.030 1
1220 110 110 PHE HD2 H 7.276 0.030 1
1221 110 110 PHE HE1 H 6.938 0.030 1
1222 110 110 PHE HE2 H 6.938 0.030 1
1223 110 110 PHE HZ H 7.022 0.030 1
1224 110 110 PHE C C 176.166 0.300 1
1225 110 110 PHE CA C 58.857 0.300 1
1226 110 110 PHE CB C 35.268 0.300 1
1227 110 110 PHE CD1 C 130.202 0.300 1
1228 110 110 PHE CD2 C 130.202 0.300 1
1229 110 110 PHE CE1 C 127.245 0.300 1
1230 110 110 PHE CE2 C 127.245 0.300 1
1231 110 110 PHE CZ C 126.496 0.300 1
1232 110 110 PHE N N 115.713 0.300 1
1233 111 111 SER H H 7.895 0.030 1
1234 111 111 SER HA H 4.281 0.030 1
1235 111 111 SER HB2 H 3.523 0.030 2
1236 111 111 SER HB3 H 3.307 0.030 2
1237 111 111 SER C C 172.788 0.300 1
1238 111 111 SER CA C 58.778 0.300 1
1239 111 111 SER CB C 60.630 0.300 1
1240 111 111 SER N N 113.930 0.300 1
1241 112 112 LYS H H 6.964 0.030 1
1242 112 112 LYS HA H 4.122 0.030 1
1243 112 112 LYS HB2 H 1.701 0.030 2
1244 112 112 LYS HB3 H 1.599 0.030 2
1245 112 112 LYS HD2 H 1.461 0.030 1
1246 112 112 LYS HD3 H 1.461 0.030 1
1247 112 112 LYS HE2 H 2.771 0.030 1
1248 112 112 LYS HE3 H 2.771 0.030 1
1249 112 112 LYS HG2 H 1.256 0.030 2
1250 112 112 LYS HG3 H 1.194 0.030 2
1251 112 112 LYS C C 174.477 0.300 1
1252 112 112 LYS CA C 54.470 0.300 1
1253 112 112 LYS CB C 29.795 0.300 1
1254 112 112 LYS CD C 26.588 0.300 1
1255 112 112 LYS CE C 39.942 0.300 1
1256 112 112 LYS CG C 22.252 0.300 1
1257 112 112 LYS N N 119.656 0.300 1
1258 113 113 MET H H 7.495 0.030 1
1259 113 113 MET HA H 4.172 0.030 1
1260 113 113 MET HB2 H 1.900 0.030 2
1261 113 113 MET HB3 H 2.013 0.030 2
1262 113 113 MET HE H 2.092 0.030 1
1263 113 113 MET HG2 H 2.358 0.030 2
1264 113 113 MET HG3 H 2.425 0.030 2
1265 113 113 MET C C 174.236 0.300 1
1266 113 113 MET CA C 53.829 0.300 1
1267 113 113 MET CB C 30.513 0.300 1
1268 113 113 MET CE C 14.952 0.300 1
1269 113 113 MET CG C 29.678 0.300 1
1270 113 113 MET N N 119.113 0.300 1
1271 114 114 LYS H H 8.099 0.030 1
1272 114 114 LYS HA H 4.209 0.030 1
1273 114 114 LYS HB2 H 1.742 0.030 2
1274 114 114 LYS HB3 H 1.793 0.030 2
1275 114 114 LYS HD2 H 1.646 0.030 1
1276 114 114 LYS HD3 H 1.646 0.030 1
1277 114 114 LYS HE2 H 2.905 0.030 2
1278 114 114 LYS HG2 H 1.384 0.030 2
1279 114 114 LYS HG3 H 1.288 0.030 2
1280 114 114 LYS C C 174.064 0.300 1
1281 114 114 LYS CA C 54.226 0.300 1
1282 114 114 LYS CB C 30.457 0.300 1
1283 114 114 LYS CD C 26.753 0.300 1
1284 114 114 LYS CE C 39.778 0.300 1
1285 114 114 LYS CG C 22.633 0.300 1
1286 114 114 LYS N N 122.386 0.300 1
1287 115 115 ALA H H 8.117 0.030 1
1288 115 115 ALA HA H 4.230 0.030 1
1289 115 115 ALA HB H 1.315 0.030 1
1290 115 115 ALA C C 175.551 0.300 1
1291 115 115 ALA CA C 50.362 0.300 1
1292 115 115 ALA CB C 16.782 0.300 1
1293 115 115 ALA N N 124.340 0.300 1
1294 116 116 LEU H H 8.139 0.030 1
1295 116 116 LEU HA H 4.215 0.030 1
1296 116 116 LEU HB2 H 1.574 0.030 2
1297 116 116 LEU HB3 H 1.497 0.030 2
1298 116 116 LEU HD1 H 0.827 0.030 1
1299 116 116 LEU HD2 H 0.784 0.030 1
1300 116 116 LEU HG H 1.595 0.030 1
1301 116 116 LEU C C 174.884 0.300 1
1302 116 116 LEU CA C 52.936 0.300 1
1303 116 116 LEU CB C 40.199 0.300 1
1304 116 116 LEU CD1 C 22.652 0.300 2
1305 116 116 LEU CD2 C 21.202 0.300 2
1306 116 116 LEU CG C 24.650 0.300 1
1307 116 116 LEU N N 121.022 0.300 1
1308 117 117 ALA H H 8.098 0.030 1
1309 117 117 ALA HA H 4.280 0.030 1
1310 117 117 ALA HB H 1.314 0.030 1
1311 117 117 ALA C C 175.291 0.300 1
1312 117 117 ALA CA C 50.124 0.300 1
1313 117 117 ALA CB C 16.767 0.300 1
1314 117 117 ALA N N 124.467 0.300 1
1315 118 118 VAL H H 7.979 0.030 1
1316 118 118 VAL HA H 4.021 0.030 1
1317 118 118 VAL HB H 2.003 0.030 1
1318 118 118 VAL HG1 H 0.847 0.030 1
1319 118 118 VAL HG2 H 0.860 0.030 1
1320 118 118 VAL C C 173.957 0.300 1
1321 118 118 VAL CA C 59.941 0.300 1
1322 118 118 VAL CB C 30.484 0.300 1
1323 118 118 VAL CG1 C 18.895 0.300 2
1324 118 118 VAL CG2 C 18.158 0.300 2
1325 118 118 VAL N N 118.850 0.300 1
1326 119 119 GLU H H 8.394 0.030 1
1327 119 119 GLU HA H 4.197 0.030 1
1328 119 119 GLU HB2 H 1.969 0.030 2
1329 119 119 GLU HB3 H 1.887 0.030 2
1330 119 119 GLU HG2 H 2.190 0.030 1
1331 119 119 GLU HG3 H 2.190 0.030 1
1332 119 119 GLU C C 174.622 0.300 1
1333 119 119 GLU CA C 54.366 0.300 1
1334 119 119 GLU CB C 27.983 0.300 1
1335 119 119 GLU CG C 33.925 0.300 1
1336 119 119 GLU N N 124.244 0.300 1
1337 120 120 GLY H H 8.346 0.030 1
1338 120 120 GLY HA2 H 3.881 0.030 1
1339 120 120 GLY HA3 H 3.881 0.030 1
1340 120 120 GLY C C 171.781 0.300 1
1341 120 120 GLY CA C 42.996 0.300 1
1342 120 120 GLY N N 109.867 0.300 1
1343 121 121 LYS H H 8.099 0.030 1
1344 121 121 LYS HA H 4.336 0.030 1
1345 121 121 LYS HB2 H 1.799 0.030 1
1346 121 121 LYS HB3 H 1.799 0.030 1
1347 121 121 LYS HD2 H 1.565 0.030 2
1348 121 121 LYS HD3 H 1.647 0.030 2
1349 121 121 LYS HE2 H 2.901 0.030 1
1350 121 121 LYS HE3 H 2.901 0.030 1
1351 121 121 LYS HG2 H 1.338 0.030 1
1352 121 121 LYS HG3 H 1.338 0.030 1
1353 121 121 LYS C C 174.585 0.300 1
1354 121 121 LYS CA C 53.791 0.300 1
1355 121 121 LYS CB C 30.821 0.300 1
1356 121 121 LYS CD C 26.671 0.300 1
1357 121 121 LYS CE C 39.860 0.300 1
1358 121 121 LYS CG C 22.220 0.300 1
1359 121 121 LYS N N 120.450 0.300 1
1360 122 122 SER H H 8.314 0.030 1
1361 122 122 SER C C 172.182 0.300 1
1362 122 122 SER CA C 56.174 0.300 1
1363 122 122 SER CB C 61.666 0.300 1
1364 122 122 SER N N 116.735 0.300 1
1365 124 124 PRO HA H 4.403 0.030 1
1366 124 124 PRO HB2 H 2.219 0.030 1
1367 124 124 PRO HB3 H 2.219 0.030 1
1368 124 124 PRO HD2 H 3.552 0.030 1
1369 124 124 PRO HD3 H 3.552 0.030 1
1370 124 124 PRO HG2 H 1.938 0.030 1
1371 124 124 PRO HG3 H 1.938 0.030 1
1372 124 124 PRO CA C 60.953 0.300 1
1373 124 124 PRO CB C 29.872 0.300 1
1374 124 124 PRO CD C 47.451 0.300 1
1375 124 124 PRO CG C 24.807 0.300 1
stop_
save_