data_11118
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
The solution structure of the fifth fibronectin type III domain of human
Neogenin
;
_BMRB_accession_number 11118
_BMRB_flat_file_name bmr11118.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 Tochio N. . .
2 Sasagawa A. . .
3 Koshiba S. . .
4 Inoue M. . .
5 Kigawa T. . .
6 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" 605
"13C chemical shifts" 471
"15N chemical shifts" 102
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
;
The solution structure of the fifth fibronectin type III domain of human
Neogenin
;
_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 Tochio N. . .
2 Sasagawa A. . .
3 Koshiba S. . .
4 Inoue M. . .
5 Kigawa T. . .
6 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 Neogenin
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'fn3 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 'fn3 domain'
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 113
_Mol_residue_sequence
;
GSSGSSGPMMPPVGVQASIL
SHDTIRITWADNSLPKHQKI
TDSRYYTVRWKTNIPANTKY
KNANATTLSYLVTGLKPNTL
YEFSVMVTKGRRSSTWSMTA
HGTTFELSGPSSG
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 SER 4 GLY 5 SER
6 SER 7 GLY 8 PRO 9 MET 10 MET
11 PRO 12 PRO 13 VAL 14 GLY 15 VAL
16 GLN 17 ALA 18 SER 19 ILE 20 LEU
21 SER 22 HIS 23 ASP 24 THR 25 ILE
26 ARG 27 ILE 28 THR 29 TRP 30 ALA
31 ASP 32 ASN 33 SER 34 LEU 35 PRO
36 LYS 37 HIS 38 GLN 39 LYS 40 ILE
41 THR 42 ASP 43 SER 44 ARG 45 TYR
46 TYR 47 THR 48 VAL 49 ARG 50 TRP
51 LYS 52 THR 53 ASN 54 ILE 55 PRO
56 ALA 57 ASN 58 THR 59 LYS 60 TYR
61 LYS 62 ASN 63 ALA 64 ASN 65 ALA
66 THR 67 THR 68 LEU 69 SER 70 TYR
71 LEU 72 VAL 73 THR 74 GLY 75 LEU
76 LYS 77 PRO 78 ASN 79 THR 80 LEU
81 TYR 82 GLU 83 PHE 84 SER 85 VAL
86 MET 87 VAL 88 THR 89 LYS 90 GLY
91 ARG 92 ARG 93 SER 94 SER 95 THR
96 TRP 97 SER 98 MET 99 THR 100 ALA
101 HIS 102 GLY 103 THR 104 THR 105 PHE
106 GLU 107 LEU 108 SER 109 GLY 110 PRO
111 SER 112 SER 113 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-10-07
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 1X5J "The Solution Structure Of The Fifth Fibronectin Type Iii Domain Of Human Neogenin" 100.00 113 100.00 100.00 3.06e-75
PDB 3P4L "Crystal Structure Of A Hemojuvelin-binding Fragment Of Neogenin" 88.50 211 100.00 100.00 7.73e-65
PDB 4BQ6 "Crystal Structure Of The Rgmb-neo1 Complex Form 1" 88.50 264 99.00 99.00 1.16e-63
PDB 4BQ7 "Crystal Structure Of The Rgmb-neo1 Complex Form 2" 88.50 264 99.00 99.00 1.16e-63
PDB 4BQ8 "Crystal Structure Of The Rgmb-neo1 Complex Form 3" 88.50 213 99.00 99.00 5.56e-64
PDB 4BQ9 "Crystal Structure Of The Fn5 And Fn6 Domains Of Neo1, Form 1" 88.50 213 99.00 99.00 5.56e-64
PDB 4BQB "Crystal Structure Of The Fn5 And Fn6 Domains Of Neo1, Form 2" 88.50 264 99.00 99.00 1.16e-63
PDB 4BQC "Crystal Structure Of The Fn5 And Fn6 Domains Of Neo1 Bound To Sos" 88.50 264 99.00 99.00 1.16e-63
PDB 4PLN "Crystal Structure Of Chicken Netrin-1 (ln-le3) Complexed With Mouse Neogenin (fn4-5)" 85.84 205 97.94 97.94 1.01e-60
PDB 4UI2 "Crystal Structure Of The Ternary Rgmb-bmp2-neo1 Complex" 88.50 264 99.00 99.00 1.16e-63
DBJ BAD92649 "neogenin homolog 1 variant [Homo sapiens]" 88.50 1130 100.00 100.00 3.67e-60
DBJ BAI46643 "neogenin homolog 1 [synthetic construct]" 88.50 1454 100.00 100.00 6.16e-60
EMBL CAA70727 "neogenin protein [Mus musculus]" 88.50 1493 99.00 99.00 1.67e-59
GB AAB17263 "neogenin [Homo sapiens]" 88.50 1461 100.00 100.00 6.53e-60
GB AAB41100 "neogenin, partial [Rattus norvegicus]" 88.50 1377 99.00 99.00 1.16e-59
GB AAC51287 "neogenin [Homo sapiens]" 88.50 1461 100.00 100.00 6.28e-60
GB AAC59662 "neogenin, partial [Gallus gallus]" 88.50 1443 97.00 99.00 1.00e-57
GB AAH54540 "Neogenin [Mus musculus]" 88.50 1465 99.00 99.00 1.49e-59
PRF 2103267A "neogenin [Gallus gallus]" 88.50 1443 97.00 99.00 1.00e-57
REF NP_001036217 "neogenin isoform 2 precursor [Mus musculus]" 88.50 1465 99.00 99.00 1.49e-59
REF NP_001166094 "neogenin isoform 2 precursor [Homo sapiens]" 88.50 1408 100.00 100.00 5.05e-60
REF NP_001166095 "neogenin isoform 3 precursor [Homo sapiens]" 88.50 1450 100.00 100.00 5.89e-60
REF NP_001248429 "neogenin precursor [Macaca mulatta]" 88.50 1450 100.00 100.00 6.62e-60
REF NP_002490 "neogenin isoform 1 precursor [Homo sapiens]" 88.50 1461 100.00 100.00 6.28e-60
SP P97603 "RecName: Full=Neogenin; Flags: Precursor" 88.50 1377 99.00 99.00 1.16e-59
SP P97798 "RecName: Full=Neogenin; Flags: Precursor" 88.50 1493 99.00 99.00 1.67e-59
SP Q90610 "RecName: Full=Neogenin" 88.50 1443 97.00 99.00 1.00e-57
SP Q92859 "RecName: Full=Neogenin; AltName: Full=Immunoglobulin superfamily DCC subclass member 2; Flags: Precursor" 88.50 1461 100.00 100.00 6.28e-60
TPG DAA25834 "TPA: neogenin-like [Bos taurus]" 88.50 1460 100.00 100.00 5.69e-60
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' 'E. coli' Escherichia coli . P041213-06
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details
;
1.3mM FN3 domain {U-15N,13C;} 20mM {d-Tris HCl;} 100mM {NaCl;} 1mM {d-DTT;}
0.02% {NaN3;} 10% D2O
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 1.3 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 3.5
loop_
_Vendor
_Address
_Electronic_address
Bruker . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version 20031121
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, F.' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_NMRView
_Saveframe_category software
_Name NMRView
_Version 5.0.4
loop_
_Vendor
_Address
_Electronic_address
'Johnson, B.A.' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_KUJIRA
_Saveframe_category software
_Name Kujira
_Version 0.9295
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 900
_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 'fn3 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 PRO HA H 4.557 0.030 1
2 8 8 PRO HB2 H 2.334 0.030 2
3 8 8 PRO HB3 H 1.866 0.030 2
4 8 8 PRO HD2 H 3.609 0.030 2
5 8 8 PRO HG2 H 1.979 0.030 2
6 8 8 PRO C C 177.721 0.300 1
7 8 8 PRO CA C 63.017 0.300 1
8 8 8 PRO CB C 32.446 0.300 1
9 8 8 PRO CD C 49.809 0.300 1
10 8 8 PRO CG C 27.231 0.300 1
11 9 9 MET H H 7.762 0.030 1
12 9 9 MET HA H 4.319 0.030 1
13 9 9 MET HB2 H 1.904 0.030 2
14 9 9 MET HB3 H 1.238 0.030 2
15 9 9 MET HE H 1.806 0.030 1
16 9 9 MET HG2 H 2.247 0.030 2
17 9 9 MET HG3 H 2.155 0.030 2
18 9 9 MET C C 175.257 0.300 1
19 9 9 MET CA C 54.731 0.300 1
20 9 9 MET CB C 34.187 0.300 1
21 9 9 MET CE C 17.106 0.300 1
22 9 9 MET CG C 32.378 0.300 1
23 9 9 MET N N 120.023 0.300 1
24 10 10 MET H H 8.542 0.030 1
25 10 10 MET HA H 4.660 0.030 1
26 10 10 MET HB2 H 2.167 0.030 2
27 10 10 MET HB3 H 1.958 0.030 2
28 10 10 MET HE H 2.243 0.030 1
29 10 10 MET HG2 H 2.710 0.030 2
30 10 10 MET HG3 H 2.581 0.030 2
31 10 10 MET C C 174.249 0.300 1
32 10 10 MET CA C 53.407 0.300 1
33 10 10 MET CB C 31.999 0.300 1
34 10 10 MET CE C 17.274 0.300 1
35 10 10 MET CG C 32.082 0.300 1
36 10 10 MET N N 123.369 0.300 1
37 11 11 PRO HA H 4.780 0.030 1
38 11 11 PRO HB2 H 2.211 0.030 2
39 11 11 PRO HB3 H 1.711 0.030 2
40 11 11 PRO HD2 H 3.880 0.030 2
41 11 11 PRO HD3 H 3.774 0.030 2
42 11 11 PRO HG2 H 1.936 0.030 1
43 11 11 PRO HG3 H 1.936 0.030 1
44 11 11 PRO CA C 61.204 0.300 1
45 11 11 PRO CB C 30.053 0.300 1
46 11 11 PRO CD C 50.312 0.300 1
47 11 11 PRO CG C 27.426 0.300 1
48 12 12 PRO HA H 4.801 0.030 1
49 12 12 PRO HB2 H 2.421 0.030 2
50 12 12 PRO HB3 H 1.340 0.030 2
51 12 12 PRO HD2 H 3.486 0.030 2
52 12 12 PRO HD3 H 3.863 0.030 2
53 12 12 PRO HG2 H 1.360 0.030 2
54 12 12 PRO HG3 H 1.617 0.030 2
55 12 12 PRO C C 173.740 0.300 1
56 12 12 PRO CA C 63.123 0.300 1
57 12 12 PRO CB C 33.107 0.300 1
58 12 12 PRO CD C 50.587 0.300 1
59 12 12 PRO CG C 27.923 0.300 1
60 13 13 VAL H H 8.283 0.030 1
61 13 13 VAL HA H 4.809 0.030 1
62 13 13 VAL HB H 2.295 0.030 1
63 13 13 VAL HG1 H 0.986 0.030 1
64 13 13 VAL HG2 H 0.746 0.030 1
65 13 13 VAL C C 175.564 0.300 1
66 13 13 VAL CA C 58.882 0.300 1
67 13 13 VAL CB C 35.837 0.300 1
68 13 13 VAL CG1 C 21.780 0.300 2
69 13 13 VAL CG2 C 18.488 0.300 2
70 13 13 VAL N N 111.335 0.300 1
71 14 14 GLY H H 8.539 0.030 1
72 14 14 GLY HA2 H 3.834 0.030 2
73 14 14 GLY HA3 H 3.722 0.030 2
74 14 14 GLY C C 175.140 0.300 1
75 14 14 GLY CA C 47.513 0.300 1
76 14 14 GLY N N 107.894 0.300 1
77 15 15 VAL H H 7.767 0.030 1
78 15 15 VAL HA H 4.671 0.030 1
79 15 15 VAL HB H 1.967 0.030 1
80 15 15 VAL HG1 H 0.867 0.030 1
81 15 15 VAL HG2 H 1.016 0.030 1
82 15 15 VAL C C 176.617 0.300 1
83 15 15 VAL CA C 63.041 0.300 1
84 15 15 VAL CB C 31.061 0.300 1
85 15 15 VAL CG1 C 21.968 0.300 2
86 15 15 VAL CG2 C 21.012 0.300 2
87 15 15 VAL N N 119.165 0.300 1
88 16 16 GLN H H 9.034 0.030 1
89 16 16 GLN HA H 4.623 0.030 1
90 16 16 GLN HB2 H 1.943 0.030 2
91 16 16 GLN HB3 H 1.789 0.030 2
92 16 16 GLN HE21 H 7.369 0.030 2
93 16 16 GLN HE22 H 6.786 0.030 2
94 16 16 GLN HG2 H 2.260 0.030 2
95 16 16 GLN HG3 H 2.199 0.030 2
96 16 16 GLN C C 173.036 0.300 1
97 16 16 GLN CA C 54.619 0.300 1
98 16 16 GLN CB C 33.221 0.300 1
99 16 16 GLN CG C 33.911 0.300 1
100 16 16 GLN N N 126.706 0.300 1
101 16 16 GLN NE2 N 111.888 0.300 1
102 17 17 ALA H H 8.794 0.030 1
103 17 17 ALA HA H 4.801 0.030 1
104 17 17 ALA HB H 0.843 0.030 1
105 17 17 ALA C C 176.110 0.300 1
106 17 17 ALA CA C 50.100 0.300 1
107 17 17 ALA CB C 20.588 0.300 1
108 17 17 ALA N N 124.945 0.300 1
109 18 18 SER H H 8.973 0.030 1
110 18 18 SER HA H 4.742 0.030 1
111 18 18 SER HB2 H 3.695 0.030 2
112 18 18 SER HB3 H 3.614 0.030 2
113 18 18 SER C C 172.742 0.300 1
114 18 18 SER CA C 56.734 0.300 1
115 18 18 SER CB C 63.874 0.300 1
116 18 18 SER N N 119.576 0.300 1
117 19 19 ILE H H 8.916 0.030 1
118 19 19 ILE HA H 3.670 0.030 1
119 19 19 ILE HB H 1.855 0.030 1
120 19 19 ILE HD1 H 0.544 0.030 1
121 19 19 ILE HG12 H 1.375 0.030 2
122 19 19 ILE HG13 H 1.616 0.030 2
123 19 19 ILE HG2 H 0.216 0.030 1
124 19 19 ILE C C 175.551 0.300 1
125 19 19 ILE CA C 61.496 0.300 1
126 19 19 ILE CB C 35.510 0.300 1
127 19 19 ILE CD1 C 11.713 0.300 1
128 19 19 ILE CG1 C 26.460 0.300 1
129 19 19 ILE CG2 C 18.963 0.300 1
130 19 19 ILE N N 127.305 0.300 1
131 20 20 LEU H H 7.612 0.030 1
132 20 20 LEU HA H 4.541 0.030 1
133 20 20 LEU HB2 H 1.445 0.030 2
134 20 20 LEU HB3 H 1.253 0.030 2
135 20 20 LEU HD1 H 0.670 0.030 1
136 20 20 LEU HD2 H 0.659 0.030 1
137 20 20 LEU HG H 1.459 0.030 1
138 20 20 LEU C C 177.124 0.300 1
139 20 20 LEU CA C 55.520 0.300 1
140 20 20 LEU CB C 42.929 0.300 1
141 20 20 LEU CD1 C 25.996 0.300 2
142 20 20 LEU CD2 C 23.086 0.300 2
143 20 20 LEU CG C 27.749 0.300 1
144 20 20 LEU N N 125.604 0.300 1
145 21 21 SER H H 7.755 0.030 1
146 21 21 SER HA H 4.908 0.030 1
147 21 21 SER HB2 H 4.096 0.030 2
148 21 21 SER HB3 H 3.929 0.030 2
149 21 21 SER C C 172.826 0.300 1
150 21 21 SER CA C 57.210 0.300 1
151 21 21 SER CB C 64.245 0.300 1
152 21 21 SER N N 112.142 0.300 1
153 22 22 HIS H H 8.300 0.030 1
154 22 22 HIS HA H 4.907 0.030 1
155 22 22 HIS HB2 H 3.076 0.030 2
156 22 22 HIS HB3 H 2.745 0.030 2
157 22 22 HIS HD2 H 7.012 0.030 1
158 22 22 HIS HE1 H 7.739 0.030 1
159 22 22 HIS C C 173.454 0.300 1
160 22 22 HIS CA C 57.047 0.300 1
161 22 22 HIS CB C 30.958 0.300 1
162 22 22 HIS CD2 C 118.418 0.300 1
163 22 22 HIS CE1 C 139.632 0.300 1
164 22 22 HIS N N 115.231 0.300 1
165 23 23 ASP H H 7.347 0.030 1
166 23 23 ASP HA H 4.569 0.030 1
167 23 23 ASP HB2 H 2.962 0.030 2
168 23 23 ASP HB3 H 2.265 0.030 2
169 23 23 ASP C C 176.386 0.300 1
170 23 23 ASP CA C 51.965 0.300 1
171 23 23 ASP CB C 43.443 0.300 1
172 23 23 ASP N N 112.745 0.300 1
173 24 24 THR H H 6.658 0.030 1
174 24 24 THR HA H 5.332 0.030 1
175 24 24 THR HB H 3.686 0.030 1
176 24 24 THR HG2 H 0.826 0.030 1
177 24 24 THR C C 172.614 0.300 1
178 24 24 THR CA C 61.731 0.300 1
179 24 24 THR CB C 72.621 0.300 1
180 24 24 THR CG2 C 21.623 0.300 1
181 24 24 THR N N 113.532 0.300 1
182 25 25 ILE H H 8.539 0.030 1
183 25 25 ILE HA H 4.206 0.030 1
184 25 25 ILE HB H 0.980 0.030 1
185 25 25 ILE HD1 H 0.670 0.030 1
186 25 25 ILE HG12 H 0.802 0.030 2
187 25 25 ILE HG13 H 1.327 0.030 2
188 25 25 ILE HG2 H 0.204 0.030 1
189 25 25 ILE C C 172.800 0.300 1
190 25 25 ILE CA C 60.416 0.300 1
191 25 25 ILE CB C 42.948 0.300 1
192 25 25 ILE CD1 C 13.965 0.300 1
193 25 25 ILE CG1 C 28.809 0.300 1
194 25 25 ILE CG2 C 17.892 0.300 1
195 25 25 ILE N N 126.033 0.300 1
196 26 26 ARG H H 8.933 0.030 1
197 26 26 ARG HA H 4.730 0.030 1
198 26 26 ARG HB2 H 1.631 0.030 2
199 26 26 ARG HB3 H 1.389 0.030 2
200 26 26 ARG HD2 H 3.042 0.030 2
201 26 26 ARG HD3 H 2.951 0.030 2
202 26 26 ARG HG2 H 1.198 0.030 1
203 26 26 ARG HG3 H 1.198 0.030 1
204 26 26 ARG C C 174.351 0.300 1
205 26 26 ARG CA C 54.816 0.300 1
206 26 26 ARG CB C 32.625 0.300 1
207 26 26 ARG CD C 43.056 0.300 1
208 26 26 ARG CG C 27.973 0.300 1
209 26 26 ARG N N 126.842 0.300 1
210 27 27 ILE H H 9.257 0.030 1
211 27 27 ILE HA H 5.180 0.030 1
212 27 27 ILE HB H 2.151 0.030 1
213 27 27 ILE HD1 H -0.454 0.030 1
214 27 27 ILE HG12 H 1.187 0.030 2
215 27 27 ILE HG13 H 0.775 0.030 2
216 27 27 ILE HG2 H 0.915 0.030 1
217 27 27 ILE C C 175.295 0.300 1
218 27 27 ILE CA C 57.175 0.300 1
219 27 27 ILE CB C 37.822 0.300 1
220 27 27 ILE CD1 C 9.635 0.300 1
221 27 27 ILE CG1 C 27.663 0.300 1
222 27 27 ILE CG2 C 17.622 0.300 1
223 27 27 ILE N N 131.047 0.300 1
224 28 28 THR H H 8.604 0.030 1
225 28 28 THR HA H 4.604 0.030 1
226 28 28 THR HB H 4.103 0.030 1
227 28 28 THR HG2 H 0.968 0.030 1
228 28 28 THR C C 173.023 0.300 1
229 28 28 THR CA C 60.136 0.300 1
230 28 28 THR CB C 72.053 0.300 1
231 28 28 THR CG2 C 21.835 0.300 1
232 28 28 THR N N 116.180 0.300 1
233 29 29 TRP H H 7.003 0.030 1
234 29 29 TRP HA H 4.849 0.030 1
235 29 29 TRP HB2 H 3.449 0.030 2
236 29 29 TRP HB3 H 3.011 0.030 2
237 29 29 TRP HD1 H 6.287 0.030 1
238 29 29 TRP HE1 H 5.877 0.030 1
239 29 29 TRP HE3 H 6.920 0.030 1
240 29 29 TRP HH2 H 6.587 0.030 1
241 29 29 TRP HZ2 H 7.343 0.030 1
242 29 29 TRP HZ3 H 6.583 0.030 1
243 29 29 TRP C C 171.594 0.300 1
244 29 29 TRP CA C 56.805 0.300 1
245 29 29 TRP CB C 30.727 0.300 1
246 29 29 TRP CD1 C 124.329 0.300 1
247 29 29 TRP CE3 C 119.919 0.300 1
248 29 29 TRP CH2 C 123.640 0.300 1
249 29 29 TRP CZ2 C 116.082 0.300 1
250 29 29 TRP CZ3 C 121.306 0.300 1
251 29 29 TRP N N 115.540 0.300 1
252 29 29 TRP NE1 N 124.620 0.300 1
253 30 30 ALA H H 9.000 0.030 1
254 30 30 ALA HA H 4.667 0.030 1
255 30 30 ALA HB H 1.231 0.030 1
256 30 30 ALA C C 175.849 0.300 1
257 30 30 ALA CA C 50.398 0.300 1
258 30 30 ALA CB C 22.139 0.300 1
259 30 30 ALA N N 120.172 0.300 1
260 31 31 ASP H H 8.388 0.030 1
261 31 31 ASP HA H 5.109 0.030 1
262 31 31 ASP HB2 H 3.026 0.030 2
263 31 31 ASP HB3 H 2.411 0.030 2
264 31 31 ASP C C 177.267 0.300 1
265 31 31 ASP CA C 52.073 0.300 1
266 31 31 ASP CB C 42.507 0.300 1
267 31 31 ASP N N 118.012 0.300 1
268 32 32 ASN H H 9.141 0.030 1
269 32 32 ASN HA H 4.722 0.030 1
270 32 32 ASN HB2 H 2.984 0.030 2
271 32 32 ASN HB3 H 2.773 0.030 2
272 32 32 ASN HD21 H 7.655 0.030 2
273 32 32 ASN HD22 H 6.899 0.030 2
274 32 32 ASN C C 175.613 0.300 1
275 32 32 ASN CA C 54.130 0.300 1
276 32 32 ASN CB C 38.058 0.300 1
277 32 32 ASN N N 124.054 0.300 1
278 32 32 ASN ND2 N 111.499 0.300 1
279 33 33 SER H H 8.761 0.030 1
280 33 33 SER HA H 4.540 0.030 1
281 33 33 SER HB2 H 4.118 0.030 2
282 33 33 SER HB3 H 3.856 0.030 2
283 33 33 SER C C 174.783 0.300 1
284 33 33 SER CA C 58.987 0.300 1
285 33 33 SER CB C 64.338 0.300 1
286 33 33 SER N N 114.921 0.300 1
287 34 34 LEU H H 7.327 0.030 1
288 34 34 LEU HA H 4.628 0.030 1
289 34 34 LEU HB2 H 1.792 0.030 2
290 34 34 LEU HB3 H 1.408 0.030 2
291 34 34 LEU HD1 H 0.953 0.030 1
292 34 34 LEU HD2 H 0.870 0.030 1
293 34 34 LEU HG H 1.503 0.030 1
294 34 34 LEU C C 174.589 0.300 1
295 34 34 LEU CA C 52.704 0.300 1
296 34 34 LEU CB C 42.328 0.300 1
297 34 34 LEU CD1 C 26.437 0.300 2
298 34 34 LEU CD2 C 23.085 0.300 2
299 34 34 LEU CG C 26.925 0.300 1
300 34 34 LEU N N 124.719 0.300 1
301 35 35 PRO HA H 4.418 0.030 1
302 35 35 PRO HB2 H 2.278 0.030 2
303 35 35 PRO HB3 H 1.040 0.030 2
304 35 35 PRO HD2 H 3.400 0.030 2
305 35 35 PRO HD3 H 3.866 0.030 2
306 35 35 PRO HG2 H 1.936 0.030 1
307 35 35 PRO HG3 H 1.936 0.030 1
308 35 35 PRO CA C 62.152 0.300 1
309 35 35 PRO CB C 32.017 0.300 1
310 35 35 PRO CD C 50.490 0.300 1
311 35 35 PRO CG C 28.109 0.300 1
312 36 36 LYS H H 8.537 0.030 1
313 36 36 LYS HA H 4.017 0.030 1
314 36 36 LYS HB2 H 1.764 0.030 2
315 36 36 LYS HB3 H 1.687 0.030 2
316 36 36 LYS HD2 H 1.639 0.030 1
317 36 36 LYS HD3 H 1.639 0.030 1
318 36 36 LYS HE2 H 2.964 0.030 2
319 36 36 LYS HG2 H 1.416 0.030 2
320 36 36 LYS HG3 H 1.327 0.030 2
321 36 36 LYS C C 177.135 0.300 1
322 36 36 LYS CA C 58.371 0.300 1
323 36 36 LYS CB C 32.293 0.300 1
324 36 36 LYS CD C 28.969 0.300 1
325 36 36 LYS CE C 41.993 0.300 1
326 36 36 LYS CG C 24.821 0.300 1
327 37 37 HIS H H 7.519 0.030 1
328 37 37 HIS HA H 4.442 0.030 1
329 37 37 HIS HB2 H 3.195 0.030 2
330 37 37 HIS HB3 H 3.104 0.030 2
331 37 37 HIS HD2 H 7.066 0.030 1
332 37 37 HIS HE1 H 7.800 0.030 1
333 37 37 HIS C C 175.561 0.300 1
334 37 37 HIS CA C 56.435 0.300 1
335 37 37 HIS CB C 29.877 0.300 1
336 37 37 HIS CD2 C 119.659 0.300 1
337 37 37 HIS CE1 C 138.993 0.300 1
338 37 37 HIS N N 114.147 0.300 1
339 38 38 GLN H H 8.054 0.030 1
340 38 38 GLN HA H 3.840 0.030 1
341 38 38 GLN HB2 H 2.255 0.030 2
342 38 38 GLN HB3 H 2.103 0.030 2
343 38 38 GLN HE21 H 7.143 0.030 2
344 38 38 GLN HE22 H 7.041 0.030 2
345 38 38 GLN HG2 H 2.265 0.030 2
346 38 38 GLN HG3 H 2.172 0.030 2
347 38 38 GLN C C 174.128 0.300 1
348 38 38 GLN CA C 56.576 0.300 1
349 38 38 GLN CB C 28.131 0.300 1
350 38 38 GLN CG C 33.888 0.300 1
351 38 38 GLN N N 115.587 0.300 1
352 38 38 GLN NE2 N 113.774 0.300 1
353 39 39 LYS H H 9.188 0.030 1
354 39 39 LYS HA H 4.395 0.030 1
355 39 39 LYS HB2 H 1.681 0.030 1
356 39 39 LYS HB3 H 1.681 0.030 1
357 39 39 LYS HD2 H 1.549 0.030 2
358 39 39 LYS HD3 H 1.474 0.030 2
359 39 39 LYS HE2 H 2.848 0.030 2
360 39 39 LYS HG2 H 1.317 0.030 2
361 39 39 LYS HG3 H 1.367 0.030 2
362 39 39 LYS C C 176.119 0.300 1
363 39 39 LYS CA C 56.052 0.300 1
364 39 39 LYS CB C 32.936 0.300 1
365 39 39 LYS CD C 28.886 0.300 1
366 39 39 LYS CE C 42.076 0.300 1
367 39 39 LYS CG C 24.836 0.300 1
368 40 40 ILE H H 8.459 0.030 1
369 40 40 ILE HA H 4.169 0.030 1
370 40 40 ILE HB H 1.951 0.030 1
371 40 40 ILE HD1 H 1.076 0.030 1
372 40 40 ILE HG12 H 1.128 0.030 2
373 40 40 ILE HG13 H 1.749 0.030 2
374 40 40 ILE HG2 H 1.097 0.030 1
375 40 40 ILE C C 177.454 0.300 1
376 40 40 ILE CA C 61.997 0.300 1
377 40 40 ILE CB C 38.706 0.300 1
378 40 40 ILE CD1 C 14.327 0.300 1
379 40 40 ILE CG1 C 28.710 0.300 1
380 40 40 ILE CG2 C 19.091 0.300 1
381 40 40 ILE N N 123.116 0.300 1
382 41 41 THR HA H 4.633 0.030 1
383 41 41 THR HB H 4.524 0.030 1
384 41 41 THR HG2 H 1.151 0.030 1
385 41 41 THR C C 174.007 0.300 1
386 41 41 THR CA C 60.950 0.300 1
387 41 41 THR CB C 69.712 0.300 1
388 41 41 THR CG2 C 21.564 0.300 1
389 42 42 ASP H H 7.647 0.030 1
390 42 42 ASP HA H 4.888 0.030 1
391 42 42 ASP HB2 H 2.683 0.030 2
392 42 42 ASP HB3 H 3.151 0.030 2
393 42 42 ASP C C 176.192 0.300 1
394 42 42 ASP CA C 52.599 0.300 1
395 42 42 ASP CB C 41.846 0.300 1
396 42 42 ASP N N 122.024 0.300 1
397 43 43 SER HA H 4.476 0.030 1
398 43 43 SER HB2 H 4.150 0.030 2
399 43 43 SER HB3 H 3.965 0.030 2
400 43 43 SER C C 175.083 0.300 1
401 43 43 SER CA C 58.768 0.300 1
402 43 43 SER CB C 62.849 0.300 1
403 44 44 ARG H H 7.681 0.030 1
404 44 44 ARG HA H 4.825 0.030 1
405 44 44 ARG HB2 H 1.394 0.030 2
406 44 44 ARG HB3 H 1.614 0.030 2
407 44 44 ARG HD2 H 3.387 0.030 2
408 44 44 ARG HD3 H 2.567 0.030 2
409 44 44 ARG HE H 8.673 0.030 1
410 44 44 ARG HG2 H 1.683 0.030 2
411 44 44 ARG HG3 H 0.877 0.030 2
412 44 44 ARG C C 173.023 0.300 1
413 44 44 ARG CA C 55.468 0.300 1
414 44 44 ARG CB C 30.480 0.300 1
415 44 44 ARG CD C 43.857 0.300 1
416 44 44 ARG CG C 24.198 0.300 1
417 44 44 ARG N N 121.442 0.300 1
418 44 44 ARG NE N 83.187 0.300 1
419 45 45 TYR H H 8.407 0.030 1
420 45 45 TYR HA H 4.777 0.030 1
421 45 45 TYR HB2 H 2.945 0.030 2
422 45 45 TYR HB3 H 2.873 0.030 2
423 45 45 TYR HD1 H 6.798 0.030 1
424 45 45 TYR HD2 H 6.798 0.030 1
425 45 45 TYR HE1 H 6.557 0.030 1
426 45 45 TYR HE2 H 6.557 0.030 1
427 45 45 TYR C C 172.623 0.300 1
428 45 45 TYR CA C 55.978 0.300 1
429 45 45 TYR CB C 40.767 0.300 1
430 45 45 TYR CD1 C 133.455 0.300 1
431 45 45 TYR CD2 C 133.455 0.300 1
432 45 45 TYR CE1 C 117.774 0.300 1
433 45 45 TYR CE2 C 117.774 0.300 1
434 45 45 TYR N N 112.922 0.300 1
435 46 46 TYR H H 9.506 0.030 1
436 46 46 TYR HA H 5.350 0.030 1
437 46 46 TYR HB2 H 2.992 0.030 2
438 46 46 TYR HB3 H 2.769 0.030 2
439 46 46 TYR HD1 H 7.428 0.030 1
440 46 46 TYR HD2 H 7.428 0.030 1
441 46 46 TYR HE1 H 6.627 0.030 1
442 46 46 TYR HE2 H 6.627 0.030 1
443 46 46 TYR C C 175.518 0.300 1
444 46 46 TYR CA C 56.418 0.300 1
445 46 46 TYR CB C 41.410 0.300 1
446 46 46 TYR CD1 C 136.445 0.300 1
447 46 46 TYR CD2 C 136.445 0.300 1
448 46 46 TYR CE1 C 118.626 0.300 1
449 46 46 TYR CE2 C 118.626 0.300 1
450 46 46 TYR N N 121.627 0.300 1
451 47 47 THR H H 8.345 0.030 1
452 47 47 THR HA H 5.444 0.030 1
453 47 47 THR HB H 3.551 0.030 1
454 47 47 THR HG2 H 1.367 0.030 1
455 47 47 THR C C 172.040 0.300 1
456 47 47 THR CA C 61.539 0.300 1
457 47 47 THR CB C 71.186 0.300 1
458 47 47 THR CG2 C 22.049 0.300 1
459 47 47 THR N N 119.029 0.300 1
460 48 48 VAL H H 9.456 0.030 1
461 48 48 VAL HA H 4.849 0.030 1
462 48 48 VAL HB H 1.887 0.030 1
463 48 48 VAL HG1 H 1.160 0.030 1
464 48 48 VAL HG2 H 0.762 0.030 1
465 48 48 VAL C C 174.296 0.300 1
466 48 48 VAL CA C 60.290 0.300 1
467 48 48 VAL CB C 34.255 0.300 1
468 48 48 VAL CG1 C 21.367 0.300 2
469 48 48 VAL CG2 C 22.367 0.300 2
470 48 48 VAL N N 128.330 0.300 1
471 49 49 ARG H H 9.422 0.030 1
472 49 49 ARG HA H 6.026 0.030 1
473 49 49 ARG HB2 H 1.180 0.030 2
474 49 49 ARG HB3 H 1.064 0.030 2
475 49 49 ARG HD2 H 0.126 0.030 2
476 49 49 ARG HD3 H -0.073 0.030 2
477 49 49 ARG HE H 5.447 0.030 1
478 49 49 ARG HG2 H 0.883 0.030 2
479 49 49 ARG HG3 H 0.688 0.030 2
480 49 49 ARG C C 175.022 0.300 1
481 49 49 ARG CA C 53.318 0.300 1
482 49 49 ARG CB C 33.353 0.300 1
483 49 49 ARG CD C 41.367 0.300 1
484 49 49 ARG CG C 25.611 0.300 1
485 49 49 ARG N N 123.713 0.300 1
486 49 49 ARG NE N 86.035 0.300 1
487 50 50 TRP H H 8.460 0.030 1
488 50 50 TRP HA H 6.066 0.030 1
489 50 50 TRP HB2 H 3.666 0.030 2
490 50 50 TRP HB3 H 2.328 0.030 2
491 50 50 TRP HD1 H 6.587 0.030 1
492 50 50 TRP HE1 H 9.769 0.030 1
493 50 50 TRP HE3 H 7.238 0.030 1
494 50 50 TRP HH2 H 7.169 0.030 1
495 50 50 TRP HZ2 H 7.529 0.030 1
496 50 50 TRP HZ3 H 6.786 0.030 1
497 50 50 TRP C C 174.739 0.300 1
498 50 50 TRP CA C 56.398 0.300 1
499 50 50 TRP CB C 35.458 0.300 1
500 50 50 TRP CD1 C 125.222 0.300 1
501 50 50 TRP CE3 C 121.619 0.300 1
502 50 50 TRP CH2 C 124.038 0.300 1
503 50 50 TRP CZ2 C 114.790 0.300 1
504 50 50 TRP CZ3 C 121.574 0.300 1
505 50 50 TRP N N 116.608 0.300 1
506 50 50 TRP NE1 N 128.512 0.300 1
507 51 51 LYS H H 8.055 0.030 1
508 51 51 LYS HA H 4.861 0.030 1
509 51 51 LYS HB2 H 1.359 0.030 2
510 51 51 LYS HB3 H 1.289 0.030 2
511 51 51 LYS HD2 H 0.110 0.030 2
512 51 51 LYS HD3 H 0.660 0.030 2
513 51 51 LYS HE2 H 2.541 0.030 2
514 51 51 LYS HE3 H 2.382 0.030 2
515 51 51 LYS HG2 H 0.737 0.030 2
516 51 51 LYS HG3 H 0.690 0.030 2
517 51 51 LYS C C 174.553 0.300 1
518 51 51 LYS CA C 54.887 0.300 1
519 51 51 LYS CB C 35.303 0.300 1
520 51 51 LYS CD C 28.447 0.300 1
521 51 51 LYS CE C 41.911 0.300 1
522 51 51 LYS CG C 21.974 0.300 1
523 51 51 LYS N N 114.202 0.300 1
524 52 52 THR H H 7.818 0.030 1
525 52 52 THR HA H 4.441 0.030 1
526 52 52 THR HB H 3.920 0.030 1
527 52 52 THR HG2 H 0.978 0.030 1
528 52 52 THR C C 173.929 0.300 1
529 52 52 THR CA C 60.240 0.300 1
530 52 52 THR CB C 69.182 0.300 1
531 52 52 THR CG2 C 21.515 0.300 1
532 52 52 THR N N 112.442 0.300 1
533 53 53 ASN H H 8.162 0.030 1
534 53 53 ASN HA H 4.504 0.030 1
535 53 53 ASN HB2 H 2.560 0.030 2
536 53 53 ASN HB3 H 2.509 0.030 2
537 53 53 ASN HD21 H 7.655 0.030 2
538 53 53 ASN HD22 H 6.881 0.030 2
539 53 53 ASN C C 174.161 0.300 1
540 53 53 ASN CA C 54.922 0.300 1
541 53 53 ASN CB C 40.194 0.300 1
542 53 53 ASN N N 120.475 0.300 1
543 53 53 ASN ND2 N 111.810 0.300 1
544 54 54 ILE H H 7.532 0.030 1
545 54 54 ILE HA H 4.156 0.030 1
546 54 54 ILE HB H 1.685 0.030 1
547 54 54 ILE HD1 H 0.804 0.030 1
548 54 54 ILE HG12 H 1.019 0.030 2
549 54 54 ILE HG13 H 1.382 0.030 2
550 54 54 ILE HG2 H 0.815 0.030 1
551 54 54 ILE C C 174.881 0.300 1
552 54 54 ILE CA C 57.726 0.300 1
553 54 54 ILE CB C 41.012 0.300 1
554 54 54 ILE CD1 C 12.921 0.300 1
555 54 54 ILE CG1 C 26.744 0.300 1
556 54 54 ILE CG2 C 16.912 0.300 1
557 54 54 ILE N N 117.380 0.300 1
558 55 55 PRO HA H 4.671 0.030 1
559 55 55 PRO HB2 H 2.398 0.030 2
560 55 55 PRO HB3 H 2.095 0.030 2
561 55 55 PRO HD2 H 3.434 0.030 1
562 55 55 PRO HD3 H 3.434 0.030 1
563 55 55 PRO HG2 H 1.888 0.030 2
564 55 55 PRO HG3 H 1.731 0.030 2
565 55 55 PRO CA C 62.858 0.300 1
566 55 55 PRO CB C 34.551 0.300 1
567 55 55 PRO CD C 49.897 0.300 1
568 55 55 PRO CG C 25.095 0.300 1
569 56 56 ALA H H 8.649 0.030 1
570 56 56 ALA HA H 4.100 0.030 1
571 56 56 ALA HB H 1.363 0.030 1
572 56 56 ALA C C 177.912 0.300 1
573 56 56 ALA CA C 53.795 0.300 1
574 56 56 ALA CB C 18.659 0.300 1
575 57 57 ASN H H 8.384 0.030 1
576 57 57 ASN HA H 4.580 0.030 1
577 57 57 ASN HB2 H 2.833 0.030 2
578 57 57 ASN HB3 H 2.761 0.030 2
579 57 57 ASN HD21 H 7.573 0.030 2
580 57 57 ASN HD22 H 6.785 0.030 2
581 57 57 ASN C C 174.887 0.300 1
582 57 57 ASN CA C 53.038 0.300 1
583 57 57 ASN CB C 37.938 0.300 1
584 57 57 ASN N N 114.996 0.300 1
585 57 57 ASN ND2 N 112.919 0.300 1
586 58 58 THR H H 7.610 0.030 1
587 58 58 THR HA H 4.057 0.030 1
588 58 58 THR HB H 4.166 0.030 1
589 58 58 THR HG2 H 1.143 0.030 1
590 58 58 THR C C 173.684 0.300 1
591 58 58 THR CA C 62.240 0.300 1
592 58 58 THR CB C 69.706 0.300 1
593 58 58 THR CG2 C 21.737 0.300 1
594 58 58 THR N N 113.806 0.300 1
595 59 59 LYS H H 8.221 0.030 1
596 59 59 LYS HA H 4.255 0.030 1
597 59 59 LYS HB2 H 1.797 0.030 2
598 59 59 LYS HB3 H 1.644 0.030 2
599 59 59 LYS HD2 H 1.643 0.030 1
600 59 59 LYS HD3 H 1.643 0.030 1
601 59 59 LYS HE2 H 2.965 0.030 1
602 59 59 LYS HE3 H 2.965 0.030 1
603 59 59 LYS HG2 H 1.460 0.030 2
604 59 59 LYS HG3 H 1.406 0.030 2
605 59 59 LYS C C 176.790 0.300 1
606 59 59 LYS CA C 55.407 0.300 1
607 59 59 LYS CB C 33.210 0.300 1
608 59 59 LYS CD C 28.995 0.300 1
609 59 59 LYS CE C 42.161 0.300 1
610 59 59 LYS CG C 24.938 0.300 1
611 59 59 LYS N N 123.223 0.300 1
612 60 60 TYR H H 8.183 0.030 1
613 60 60 TYR HA H 4.231 0.030 1
614 60 60 TYR HB2 H 2.632 0.030 2
615 60 60 TYR HB3 H 2.469 0.030 2
616 60 60 TYR HD1 H 6.742 0.030 1
617 60 60 TYR HD2 H 6.742 0.030 1
618 60 60 TYR HE1 H 6.468 0.030 1
619 60 60 TYR HE2 H 6.468 0.030 1
620 60 60 TYR C C 177.568 0.300 1
621 60 60 TYR CA C 59.783 0.300 1
622 60 60 TYR CB C 39.564 0.300 1
623 60 60 TYR CD1 C 132.843 0.300 1
624 60 60 TYR CD2 C 132.843 0.300 1
625 60 60 TYR CE1 C 117.505 0.300 1
626 60 60 TYR CE2 C 117.505 0.300 1
627 60 60 TYR N N 119.513 0.300 1
628 61 61 LYS H H 8.093 0.030 1
629 61 61 LYS HA H 4.151 0.030 1
630 61 61 LYS HB2 H 0.846 0.030 2
631 61 61 LYS HB3 H 0.086 0.030 2
632 61 61 LYS HD2 H 1.721 0.030 2
633 61 61 LYS HD3 H 1.669 0.030 2
634 61 61 LYS HE2 H 3.087 0.030 1
635 61 61 LYS HE3 H 3.087 0.030 1
636 61 61 LYS HG2 H 1.313 0.030 2
637 61 61 LYS HG3 H 1.183 0.030 2
638 61 61 LYS C C 174.398 0.300 1
639 61 61 LYS CA C 55.030 0.300 1
640 61 61 LYS CB C 33.759 0.300 1
641 61 61 LYS CD C 29.005 0.300 1
642 61 61 LYS CE C 42.492 0.300 1
643 61 61 LYS CG C 25.644 0.300 1
644 61 61 LYS N N 122.326 0.300 1
645 62 62 ASN H H 7.814 0.030 1
646 62 62 ASN HA H 5.795 0.030 1
647 62 62 ASN HB2 H 2.480 0.030 1
648 62 62 ASN HB3 H 2.480 0.030 1
649 62 62 ASN HD21 H 6.997 0.030 2
650 62 62 ASN HD22 H 6.726 0.030 2
651 62 62 ASN C C 174.377 0.300 1
652 62 62 ASN CA C 52.286 0.300 1
653 62 62 ASN CB C 43.305 0.300 1
654 62 62 ASN N N 114.018 0.300 1
655 62 62 ASN ND2 N 112.050 0.300 1
656 63 63 ALA H H 8.952 0.030 1
657 63 63 ALA HA H 4.591 0.030 1
658 63 63 ALA HB H 1.461 0.030 1
659 63 63 ALA C C 175.061 0.300 1
660 63 63 ALA CA C 52.264 0.300 1
661 63 63 ALA CB C 23.886 0.300 1
662 63 63 ALA N N 120.930 0.300 1
663 64 64 ASN H H 8.554 0.030 1
664 64 64 ASN HA H 6.180 0.030 1
665 64 64 ASN HB2 H 2.689 0.030 1
666 64 64 ASN HB3 H 2.689 0.030 1
667 64 64 ASN HD21 H 7.480 0.030 2
668 64 64 ASN C C 174.630 0.300 1
669 64 64 ASN CA C 51.719 0.300 1
670 64 64 ASN CB C 41.050 0.300 1
671 64 64 ASN N N 116.932 0.300 1
672 65 65 ALA H H 9.631 0.030 1
673 65 65 ALA HA H 5.193 0.030 1
674 65 65 ALA HB H 1.998 0.030 1
675 65 65 ALA C C 177.094 0.300 1
676 65 65 ALA CA C 51.819 0.300 1
677 65 65 ALA CB C 23.838 0.300 1
678 65 65 ALA N N 122.446 0.300 1
679 66 66 THR H H 9.207 0.030 1
680 66 66 THR HA H 4.884 0.030 1
681 66 66 THR HB H 4.865 0.030 1
682 66 66 THR HG2 H 1.367 0.030 1
683 66 66 THR C C 173.444 0.300 1
684 66 66 THR CA C 61.258 0.300 1
685 66 66 THR CB C 68.264 0.300 1
686 66 66 THR CG2 C 22.123 0.300 1
687 66 66 THR N N 111.881 0.300 1
688 67 67 THR H H 7.658 0.030 1
689 67 67 THR HA H 4.611 0.030 1
690 67 67 THR HB H 4.379 0.030 1
691 67 67 THR HG2 H 1.292 0.030 1
692 67 67 THR C C 172.233 0.300 1
693 67 67 THR CA C 59.621 0.300 1
694 67 67 THR CB C 70.476 0.300 1
695 67 67 THR CG2 C 21.372 0.300 1
696 67 67 THR N N 112.867 0.300 1
697 68 68 LEU H H 7.533 0.030 1
698 68 68 LEU HA H 3.301 0.030 1
699 68 68 LEU HB2 H 1.407 0.030 2
700 68 68 LEU HB3 H 1.002 0.030 2
701 68 68 LEU HD1 H 0.895 0.030 1
702 68 68 LEU HD2 H 0.562 0.030 1
703 68 68 LEU HG H 1.283 0.030 1
704 68 68 LEU C C 175.139 0.300 1
705 68 68 LEU CA C 54.625 0.300 1
706 68 68 LEU CB C 38.078 0.300 1
707 68 68 LEU CD1 C 26.397 0.300 2
708 68 68 LEU CD2 C 24.321 0.300 2
709 68 68 LEU CG C 27.849 0.300 1
710 68 68 LEU N N 120.021 0.300 1
711 69 69 SER H H 6.839 0.030 1
712 69 69 SER HA H 4.565 0.030 1
713 69 69 SER HB2 H 3.448 0.030 2
714 69 69 SER HB3 H 3.344 0.030 2
715 69 69 SER C C 173.165 0.300 1
716 69 69 SER CA C 56.665 0.300 1
717 69 69 SER CB C 65.870 0.300 1
718 69 69 SER N N 110.238 0.300 1
719 70 70 TYR H H 9.144 0.030 1
720 70 70 TYR HA H 4.472 0.030 1
721 70 70 TYR HB2 H 3.374 0.030 2
722 70 70 TYR HB3 H 2.637 0.030 2
723 70 70 TYR HD1 H 6.954 0.030 1
724 70 70 TYR HD2 H 6.954 0.030 1
725 70 70 TYR HE1 H 6.759 0.030 1
726 70 70 TYR HE2 H 6.759 0.030 1
727 70 70 TYR C C 172.090 0.300 1
728 70 70 TYR CA C 59.408 0.300 1
729 70 70 TYR CB C 43.382 0.300 1
730 70 70 TYR CD1 C 131.989 0.300 1
731 70 70 TYR CD2 C 131.989 0.300 1
732 70 70 TYR CE1 C 119.019 0.300 1
733 70 70 TYR CE2 C 119.019 0.300 1
734 70 70 TYR N N 120.742 0.300 1
735 71 71 LEU H H 7.469 0.030 1
736 71 71 LEU HA H 4.170 0.030 1
737 71 71 LEU HB2 H 1.332 0.030 2
738 71 71 LEU HB3 H 0.980 0.030 2
739 71 71 LEU HD2 H 0.505 0.030 1
740 71 71 LEU C C 172.516 0.300 1
741 71 71 LEU CA C 53.826 0.300 1
742 71 71 LEU CB C 42.796 0.300 1
743 71 71 LEU CD2 C 24.444 0.300 2
744 71 71 LEU CG C 26.702 0.300 1
745 71 71 LEU N N 130.587 0.300 1
746 72 72 VAL H H 8.617 0.030 1
747 72 72 VAL HA H 3.559 0.030 1
748 72 72 VAL HB H 1.689 0.030 1
749 72 72 VAL HG1 H 0.353 0.030 1
750 72 72 VAL HG2 H -0.269 0.030 1
751 72 72 VAL C C 174.607 0.300 1
752 72 72 VAL CA C 62.261 0.300 1
753 72 72 VAL CB C 30.539 0.300 1
754 72 72 VAL CG1 C 21.006 0.300 2
755 72 72 VAL CG2 C 21.578 0.300 2
756 72 72 VAL N N 128.717 0.300 1
757 73 73 THR H H 7.546 0.030 1
758 73 73 THR HA H 5.115 0.030 1
759 73 73 THR HB H 4.197 0.030 1
760 73 73 THR HG2 H 0.903 0.030 1
761 73 73 THR C C 174.999 0.300 1
762 73 73 THR CA C 59.485 0.300 1
763 73 73 THR CB C 71.115 0.300 1
764 73 73 THR CG2 C 20.889 0.300 1
765 73 73 THR N N 115.403 0.300 1
766 74 74 GLY H H 8.231 0.030 1
767 74 74 GLY HA2 H 3.981 0.030 2
768 74 74 GLY HA3 H 3.897 0.030 2
769 74 74 GLY C C 175.476 0.300 1
770 74 74 GLY CA C 46.329 0.300 1
771 74 74 GLY N N 106.297 0.300 1
772 75 75 LEU H H 8.282 0.030 1
773 75 75 LEU HA H 4.248 0.030 1
774 75 75 LEU HB2 H 1.367 0.030 2
775 75 75 LEU HB3 H 1.054 0.030 2
776 75 75 LEU HD1 H -0.005 0.030 1
777 75 75 LEU HD2 H -0.052 0.030 1
778 75 75 LEU HG H 0.915 0.030 1
779 75 75 LEU C C 175.153 0.300 1
780 75 75 LEU CA C 53.753 0.300 1
781 75 75 LEU CB C 41.034 0.300 1
782 75 75 LEU CD1 C 24.674 0.300 2
783 75 75 LEU CD2 C 19.093 0.300 2
784 75 75 LEU CG C 25.811 0.300 1
785 75 75 LEU N N 119.805 0.300 1
786 76 76 LYS H H 8.400 0.030 1
787 76 76 LYS HA H 4.734 0.030 1
788 76 76 LYS HB2 H 1.881 0.030 1
789 76 76 LYS HB3 H 1.881 0.030 1
790 76 76 LYS HD2 H 1.749 0.030 1
791 76 76 LYS HD3 H 1.749 0.030 1
792 76 76 LYS HE2 H 3.063 0.030 2
793 76 76 LYS HG2 H 1.600 0.030 2
794 76 76 LYS HG3 H 1.687 0.030 2
795 76 76 LYS C C 174.735 0.300 1
796 76 76 LYS CA C 53.760 0.300 1
797 76 76 LYS CB C 33.296 0.300 1
798 76 76 LYS CD C 29.293 0.300 1
799 76 76 LYS CE C 42.313 0.300 1
800 76 76 LYS CG C 24.938 0.300 1
801 76 76 LYS N N 120.128 0.300 1
802 77 77 PRO HA H 5.335 0.030 1
803 77 77 PRO HB2 H 2.602 0.030 2
804 77 77 PRO HB3 H 2.058 0.030 2
805 77 77 PRO HD2 H 3.664 0.030 2
806 77 77 PRO HD3 H 4.129 0.030 2
807 77 77 PRO HG2 H 2.171 0.030 2
808 77 77 PRO HG3 H 2.077 0.030 2
809 77 77 PRO C C 178.474 0.300 1
810 77 77 PRO CA C 62.982 0.300 1
811 77 77 PRO CB C 33.371 0.300 1
812 77 77 PRO CD C 51.033 0.300 1
813 77 77 PRO CG C 27.852 0.300 1
814 78 78 ASN H H 7.781 0.030 1
815 78 78 ASN HA H 4.552 0.030 1
816 78 78 ASN HB2 H 3.162 0.030 2
817 78 78 ASN HB3 H 2.115 0.030 2
818 78 78 ASN HD21 H 7.522 0.030 2
819 78 78 ASN HD22 H 6.736 0.030 2
820 78 78 ASN C C 174.373 0.300 1
821 78 78 ASN CA C 53.091 0.300 1
822 78 78 ASN CB C 38.986 0.300 1
823 78 78 ASN N N 125.483 0.300 1
824 78 78 ASN ND2 N 110.148 0.300 1
825 79 79 THR H H 8.291 0.030 1
826 79 79 THR HA H 4.419 0.030 1
827 79 79 THR HB H 3.958 0.030 1
828 79 79 THR HG2 H 0.710 0.030 1
829 79 79 THR C C 170.845 0.300 1
830 79 79 THR CA C 63.099 0.300 1
831 79 79 THR CB C 71.760 0.300 1
832 79 79 THR CG2 C 20.810 0.300 1
833 79 79 THR N N 114.766 0.300 1
834 80 80 LEU H H 8.122 0.030 1
835 80 80 LEU HA H 4.730 0.030 1
836 80 80 LEU HB2 H 1.656 0.030 2
837 80 80 LEU HB3 H 1.447 0.030 2
838 80 80 LEU HD1 H 0.694 0.030 1
839 80 80 LEU HD2 H 0.841 0.030 1
840 80 80 LEU HG H 1.284 0.030 1
841 80 80 LEU C C 175.475 0.300 1
842 80 80 LEU CA C 55.309 0.300 1
843 80 80 LEU CB C 42.341 0.300 1
844 80 80 LEU CD1 C 25.863 0.300 2
845 80 80 LEU CD2 C 24.240 0.300 2
846 80 80 LEU CG C 27.727 0.300 1
847 80 80 LEU N N 128.056 0.300 1
848 81 81 TYR H H 9.452 0.030 1
849 81 81 TYR HA H 4.801 0.030 1
850 81 81 TYR HB2 H 2.707 0.030 2
851 81 81 TYR HB3 H 2.095 0.030 2
852 81 81 TYR HE1 H 6.907 0.030 1
853 81 81 TYR HE2 H 6.907 0.030 1
854 81 81 TYR C C 173.569 0.300 1
855 81 81 TYR CA C 58.019 0.300 1
856 81 81 TYR CB C 44.525 0.300 1
857 81 81 TYR CE1 C 119.095 0.300 1
858 81 81 TYR CE2 C 119.095 0.300 1
859 81 81 TYR N N 128.151 0.300 1
860 82 82 GLU H H 8.420 0.030 1
861 82 82 GLU HA H 4.923 0.030 1
862 82 82 GLU HB2 H 1.847 0.030 2
863 82 82 GLU HG2 H 2.013 0.030 2
864 82 82 GLU HG3 H 2.042 0.030 2
865 82 82 GLU C C 174.889 0.300 1
866 82 82 GLU CA C 53.883 0.300 1
867 82 82 GLU CB C 33.316 0.300 1
868 82 82 GLU CG C 36.899 0.300 1
869 82 82 GLU N N 117.374 0.300 1
870 83 83 PHE H H 9.100 0.030 1
871 83 83 PHE HA H 5.968 0.030 1
872 83 83 PHE HB2 H 2.877 0.030 2
873 83 83 PHE HB3 H 2.722 0.030 2
874 83 83 PHE HD1 H 7.085 0.030 1
875 83 83 PHE HD2 H 7.085 0.030 1
876 83 83 PHE HE1 H 6.741 0.030 1
877 83 83 PHE HE2 H 6.741 0.030 1
878 83 83 PHE HZ H 6.587 0.030 1
879 83 83 PHE C C 175.424 0.300 1
880 83 83 PHE CA C 56.893 0.300 1
881 83 83 PHE CB C 44.138 0.300 1
882 83 83 PHE CD1 C 132.892 0.300 1
883 83 83 PHE CD2 C 132.892 0.300 1
884 83 83 PHE CE1 C 130.687 0.300 1
885 83 83 PHE CE2 C 130.687 0.300 1
886 83 83 PHE CZ C 128.930 0.300 1
887 83 83 PHE N N 119.414 0.300 1
888 84 84 SER H H 8.651 0.030 1
889 84 84 SER HA H 4.479 0.030 1
890 84 84 SER HB2 H 4.086 0.030 2
891 84 84 SER HB3 H 3.973 0.030 2
892 84 84 SER C C 172.748 0.300 1
893 84 84 SER CA C 58.389 0.300 1
894 84 84 SER CB C 65.491 0.300 1
895 84 84 SER N N 110.168 0.300 1
896 85 85 VAL H H 8.918 0.030 1
897 85 85 VAL HA H 5.593 0.030 1
898 85 85 VAL HB H 1.071 0.030 1
899 85 85 VAL HG1 H -0.213 0.030 1
900 85 85 VAL HG2 H 0.305 0.030 1
901 85 85 VAL C C 174.115 0.300 1
902 85 85 VAL CA C 60.827 0.300 1
903 85 85 VAL CB C 36.499 0.300 1
904 85 85 VAL CG1 C 20.158 0.300 2
905 85 85 VAL CG2 C 21.619 0.300 2
906 85 85 VAL N N 118.537 0.300 1
907 86 86 MET H H 8.781 0.030 1
908 86 86 MET HA H 4.527 0.030 1
909 86 86 MET HB2 H 1.180 0.030 2
910 86 86 MET HB3 H 0.365 0.030 2
911 86 86 MET HE H 1.533 0.030 1
912 86 86 MET HG2 H 1.613 0.030 2
913 86 86 MET HG3 H 1.325 0.030 2
914 86 86 MET C C 172.645 0.300 1
915 86 86 MET CA C 54.263 0.300 1
916 86 86 MET CB C 35.850 0.300 1
917 86 86 MET CE C 16.764 0.300 1
918 86 86 MET CG C 29.877 0.300 1
919 86 86 MET N N 124.504 0.300 1
920 87 87 VAL H H 8.176 0.030 1
921 87 87 VAL HA H 4.706 0.030 1
922 87 87 VAL HB H 1.750 0.030 1
923 87 87 VAL HG1 H 0.887 0.030 1
924 87 87 VAL HG2 H 0.383 0.030 1
925 87 87 VAL C C 170.620 0.300 1
926 87 87 VAL CA C 59.269 0.300 1
927 87 87 VAL CB C 36.441 0.300 1
928 87 87 VAL CG1 C 18.519 0.300 2
929 87 87 VAL CG2 C 22.967 0.300 2
930 87 87 VAL N N 119.395 0.300 1
931 88 88 THR H H 7.796 0.030 1
932 88 88 THR HA H 4.384 0.030 1
933 88 88 THR HB H 2.207 0.030 1
934 88 88 THR HG2 H 0.861 0.030 1
935 88 88 THR C C 172.319 0.300 1
936 88 88 THR CA C 61.911 0.300 1
937 88 88 THR CB C 71.238 0.300 1
938 88 88 THR CG2 C 20.692 0.300 1
939 88 88 THR N N 122.181 0.300 1
940 89 89 LYS H H 8.648 0.030 1
941 89 89 LYS HA H 4.134 0.030 1
942 89 89 LYS HB2 H 1.773 0.030 2
943 89 89 LYS HB3 H 1.121 0.030 2
944 89 89 LYS HD2 H 1.577 0.030 2
945 89 89 LYS HD3 H 1.444 0.030 2
946 89 89 LYS HE2 H 2.898 0.030 2
947 89 89 LYS HE3 H 2.880 0.030 2
948 89 89 LYS HG2 H 1.123 0.030 2
949 89 89 LYS HG3 H 1.044 0.030 2
950 89 89 LYS C C 175.779 0.300 1
951 89 89 LYS CA C 56.331 0.300 1
952 89 89 LYS CB C 34.755 0.300 1
953 89 89 LYS CD C 29.767 0.300 1
954 89 89 LYS CE C 42.048 0.300 1
955 89 89 LYS CG C 25.026 0.300 1
956 89 89 LYS N N 125.528 0.300 1
957 90 90 GLY H H 8.901 0.030 1
958 90 90 GLY HA2 H 3.630 0.030 2
959 90 90 GLY HA3 H 3.940 0.030 2
960 90 90 GLY CA C 47.121 0.300 1
961 91 91 ARG H H 9.159 0.030 1
962 91 91 ARG HA H 4.264 0.030 1
963 91 91 ARG HB2 H 2.051 0.030 2
964 91 91 ARG HB3 H 1.710 0.030 2
965 91 91 ARG HD2 H 3.183 0.030 1
966 91 91 ARG HD3 H 3.183 0.030 1
967 91 91 ARG HG2 H 1.648 0.030 1
968 91 91 ARG HG3 H 1.648 0.030 1
969 91 91 ARG C C 175.803 0.300 1
970 91 91 ARG CA C 56.104 0.300 1
971 91 91 ARG CB C 29.989 0.300 1
972 91 91 ARG CD C 43.161 0.300 1
973 91 91 ARG CG C 27.265 0.300 1
974 92 92 ARG H H 7.890 0.030 1
975 92 92 ARG HA H 4.632 0.030 1
976 92 92 ARG HB2 H 1.848 0.030 2
977 92 92 ARG HB3 H 1.756 0.030 2
978 92 92 ARG HD2 H 3.252 0.030 2
979 92 92 ARG HD3 H 3.129 0.030 2
980 92 92 ARG HG2 H 1.692 0.030 2
981 92 92 ARG HG3 H 1.524 0.030 2
982 92 92 ARG C C 174.213 0.300 1
983 92 92 ARG CA C 55.063 0.300 1
984 92 92 ARG CB C 32.954 0.300 1
985 92 92 ARG CD C 43.976 0.300 1
986 92 92 ARG CG C 27.216 0.300 1
987 92 92 ARG N N 120.275 0.300 1
988 93 93 SER H H 8.292 0.030 1
989 93 93 SER HA H 5.171 0.030 1
990 93 93 SER HB2 H 3.796 0.030 2
991 93 93 SER HB3 H 3.530 0.030 2
992 93 93 SER C C 174.445 0.300 1
993 93 93 SER CA C 57.309 0.300 1
994 93 93 SER CB C 66.537 0.300 1
995 93 93 SER N N 113.128 0.300 1
996 94 94 SER H H 8.946 0.030 1
997 94 94 SER HA H 4.837 0.030 1
998 94 94 SER HB2 H 3.809 0.030 2
999 94 94 SER HB3 H 3.267 0.030 2
1000 94 94 SER C C 174.554 0.300 1
1001 94 94 SER CA C 56.876 0.300 1
1002 94 94 SER CB C 67.945 0.300 1
1003 94 94 SER N N 117.747 0.300 1
1004 95 95 THR H H 7.905 0.030 1
1005 95 95 THR HA H 4.324 0.030 1
1006 95 95 THR HB H 4.453 0.030 1
1007 95 95 THR HG2 H 1.298 0.030 1
1008 95 95 THR C C 174.656 0.300 1
1009 95 95 THR CA C 60.871 0.300 1
1010 95 95 THR CB C 69.440 0.300 1
1011 95 95 THR CG2 C 20.623 0.300 1
1012 95 95 THR N N 109.033 0.300 1
1013 96 96 TRP H H 7.725 0.030 1
1014 96 96 TRP HA H 4.234 0.030 1
1015 96 96 TRP HB2 H 3.215 0.030 2
1016 96 96 TRP HB3 H 2.929 0.030 2
1017 96 96 TRP HD1 H 7.174 0.030 1
1018 96 96 TRP HE1 H 9.834 0.030 1
1019 96 96 TRP HE3 H 7.065 0.030 1
1020 96 96 TRP HH2 H 6.610 0.030 1
1021 96 96 TRP HZ2 H 7.187 0.030 1
1022 96 96 TRP HZ3 H 6.996 0.030 1
1023 96 96 TRP C C 177.568 0.300 1
1024 96 96 TRP CA C 58.142 0.300 1
1025 96 96 TRP CB C 30.357 0.300 1
1026 96 96 TRP CD1 C 127.617 0.300 1
1027 96 96 TRP CE3 C 119.225 0.300 1
1028 96 96 TRP CH2 C 123.038 0.300 1
1029 96 96 TRP CZ2 C 115.214 0.300 1
1030 96 96 TRP CZ3 C 123.147 0.300 1
1031 96 96 TRP N N 121.446 0.300 1
1032 96 96 TRP NE1 N 128.989 0.300 1
1033 97 97 SER H H 9.148 0.030 1
1034 97 97 SER HA H 4.307 0.030 1
1035 97 97 SER HB2 H 4.093 0.030 2
1036 97 97 SER HB3 H 4.293 0.030 2
1037 97 97 SER C C 173.132 0.300 1
1038 97 97 SER CA C 58.511 0.300 1
1039 97 97 SER CB C 66.973 0.300 1
1040 97 97 SER N N 116.392 0.300 1
1041 98 98 MET H H 8.551 0.030 1
1042 98 98 MET HA H 4.519 0.030 1
1043 98 98 MET HB2 H 2.283 0.030 2
1044 98 98 MET HB3 H 2.186 0.030 2
1045 98 98 MET HE H 2.074 0.030 1
1046 98 98 MET HG2 H 2.806 0.030 2
1047 98 98 MET HG3 H 2.731 0.030 2
1048 98 98 MET C C 177.150 0.300 1
1049 98 98 MET CA C 56.682 0.300 1
1050 98 98 MET CB C 32.890 0.300 1
1051 98 98 MET CE C 17.031 0.300 1
1052 98 98 MET CG C 31.782 0.300 1
1053 98 98 MET N N 116.616 0.300 1
1054 99 99 THR H H 8.544 0.030 1
1055 99 99 THR HA H 4.789 0.030 1
1056 99 99 THR HB H 3.994 0.030 1
1057 99 99 THR HG2 H 1.069 0.030 1
1058 99 99 THR C C 174.567 0.300 1
1059 99 99 THR CA C 62.384 0.300 1
1060 99 99 THR CB C 70.540 0.300 1
1061 99 99 THR CG2 C 23.209 0.300 1
1062 99 99 THR N N 119.303 0.300 1
1063 100 100 ALA H H 9.272 0.030 1
1064 100 100 ALA HA H 4.856 0.030 1
1065 100 100 ALA HB H 1.313 0.030 1
1066 100 100 ALA C C 175.610 0.300 1
1067 100 100 ALA CA C 50.328 0.300 1
1068 100 100 ALA CB C 22.126 0.300 1
1069 100 100 ALA N N 127.380 0.300 1
1070 101 101 HIS H H 8.750 0.030 1
1071 101 101 HIS HA H 5.958 0.030 1
1072 101 101 HIS HB2 H 3.162 0.030 2
1073 101 101 HIS HB3 H 2.969 0.030 2
1074 101 101 HIS HD2 H 6.790 0.030 1
1075 101 101 HIS HE1 H 7.739 0.030 1
1076 101 101 HIS C C 175.826 0.300 1
1077 101 101 HIS CA C 55.480 0.300 1
1078 101 101 HIS CB C 34.105 0.300 1
1079 101 101 HIS CD2 C 119.034 0.300 1
1080 101 101 HIS CE1 C 138.321 0.300 1
1081 101 101 HIS N N 118.808 0.300 1
1082 102 102 GLY H H 8.853 0.030 1
1083 102 102 GLY HA2 H 4.552 0.030 2
1084 102 102 GLY HA3 H 3.495 0.030 2
1085 102 102 GLY C C 170.341 0.300 1
1086 102 102 GLY CA C 46.439 0.300 1
1087 102 102 GLY N N 106.581 0.300 1
1088 103 103 THR H H 8.340 0.030 1
1089 103 103 THR HA H 5.597 0.030 1
1090 103 103 THR HB H 3.894 0.030 1
1091 103 103 THR HG2 H 1.168 0.030 1
1092 103 103 THR C C 175.026 0.300 1
1093 103 103 THR CA C 60.606 0.300 1
1094 103 103 THR CB C 69.999 0.300 1
1095 103 103 THR CG2 C 20.287 0.300 1
1096 103 103 THR N N 122.294 0.300 1
1097 104 104 THR H H 8.562 0.030 1
1098 104 104 THR HA H 3.796 0.030 1
1099 104 104 THR HB H 4.637 0.030 1
1100 104 104 THR HG2 H 1.097 0.030 1
1101 104 104 THR C C 175.751 0.300 1
1102 104 104 THR CA C 61.662 0.300 1
1103 104 104 THR CB C 69.351 0.300 1
1104 104 104 THR CG2 C 25.379 0.300 1
1105 104 104 THR N N 115.701 0.300 1
1106 105 105 PHE H H 6.203 0.030 1
1107 105 105 PHE HA H 4.905 0.030 1
1108 105 105 PHE HB2 H 2.533 0.030 2
1109 105 105 PHE HB3 H 3.679 0.030 2
1110 105 105 PHE HD1 H 7.192 0.030 1
1111 105 105 PHE HD2 H 7.192 0.030 1
1112 105 105 PHE HE1 H 7.235 0.030 1
1113 105 105 PHE HE2 H 7.235 0.030 1
1114 105 105 PHE HZ H 7.230 0.030 1
1115 105 105 PHE C C 176.529 0.300 1
1116 105 105 PHE CA C 55.081 0.300 1
1117 105 105 PHE CB C 39.209 0.300 1
1118 105 105 PHE CD1 C 130.099 0.300 1
1119 105 105 PHE CD2 C 130.099 0.300 1
1120 105 105 PHE CE1 C 131.470 0.300 1
1121 105 105 PHE CE2 C 131.470 0.300 1
1122 105 105 PHE CZ C 130.099 0.300 1
1123 105 105 PHE N N 116.756 0.300 1
1124 106 106 GLU H H 8.478 0.030 1
1125 106 106 GLU HA H 4.350 0.030 1
1126 106 106 GLU HB2 H 2.040 0.030 2
1127 106 106 GLU HB3 H 1.918 0.030 2
1128 106 106 GLU HG2 H 2.337 0.030 2
1129 106 106 GLU HG3 H 2.197 0.030 2
1130 106 106 GLU C C 176.424 0.300 1
1131 106 106 GLU CA C 56.558 0.300 1
1132 106 106 GLU CB C 31.098 0.300 1
1133 106 106 GLU CG C 36.566 0.300 1
1134 106 106 GLU N N 117.881 0.300 1
1135 107 107 LEU H H 8.849 0.030 1
1136 107 107 LEU HA H 4.084 0.030 1
1137 107 107 LEU HB2 H 1.566 0.030 2
1138 107 107 LEU HB3 H 1.255 0.030 2
1139 107 107 LEU HD1 H 0.580 0.030 1
1140 107 107 LEU HD2 H 0.494 0.030 1
1141 107 107 LEU HG H 1.309 0.030 1
1142 107 107 LEU C C 176.780 0.300 1
1143 107 107 LEU CA C 55.583 0.300 1
1144 107 107 LEU CB C 42.883 0.300 1
1145 107 107 LEU CD1 C 24.307 0.300 2
1146 107 107 LEU CD2 C 23.351 0.300 2
1147 107 107 LEU CG C 26.878 0.300 1
1148 107 107 LEU N N 123.896 0.300 1
1149 108 108 SER H H 8.231 0.030 1
1150 108 108 SER HA H 4.438 0.030 1
1151 108 108 SER HB2 H 3.821 0.030 1
1152 108 108 SER HB3 H 3.821 0.030 1
1153 108 108 SER C C 174.360 0.300 1
1154 108 108 SER CA C 58.090 0.300 1
1155 108 108 SER CB C 63.923 0.300 1
1156 108 108 SER N N 118.822 0.300 1
1157 109 109 GLY H H 8.185 0.030 1
1158 109 109 GLY HA2 H 4.085 0.030 1
1159 109 109 GLY HA3 H 4.085 0.030 1
1160 109 109 GLY C C 171.627 0.300 1
1161 109 109 GLY CA C 44.570 0.300 1
1162 109 109 GLY N N 110.776 0.300 1
1163 110 110 PRO HA H 4.396 0.030 1
1164 110 110 PRO HB2 H 2.212 0.030 2
1165 110 110 PRO HB3 H 1.918 0.030 2
1166 110 110 PRO HD2 H 3.593 0.030 2
1167 110 110 PRO HD3 H 3.537 0.030 2
1168 110 110 PRO HG2 H 1.962 0.030 2
1169 110 110 PRO C C 177.397 0.300 1
1170 110 110 PRO CA C 63.165 0.300 1
1171 110 110 PRO CB C 32.169 0.300 1
1172 110 110 PRO CD C 49.735 0.300 1
1173 110 110 PRO CG C 27.049 0.300 1
1174 111 111 SER H H 8.496 0.030 1
1175 111 111 SER C C 174.711 0.300 1
1176 111 111 SER CA C 58.336 0.300 1
1177 111 111 SER CB C 64.049 0.300 1
1178 111 111 SER N N 116.326 0.300 1
stop_
save_