data_10057
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of Iron-sulfur cluster protein U (IscU)
;
_BMRB_accession_number 10057
_BMRB_flat_file_name bmr10057.str
_Entry_type original
_Submission_date 2006-11-29
_Accession_date 2006-11-30
_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 Nakanishi T. . .
2 Tomizawa T. . .
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" 704
"13C chemical shifts" 508
"15N chemical shifts" 124
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2008-08-13 original author .
stop_
_Original_release_date 2008-08-13
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Solution structure of Iron-sulfur cluster protein U (IscU)'
_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 Nakanishi T. . .
2 Tomizawa T. . .
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 'nitrogen fixation cluster-like'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'nitrogen fixation cluster-like' $entity_1
'ZINC (II) ION' $ZN
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state 'other bound and free'
loop_
_Magnetic_equivalence_ID
_Magnetically_equivalent_system_component
diamagnetic 'ZINC (II) ION'
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'Iron-sulfur cluster protein U (IscU)'
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 130
_Mol_residue_sequence
;
GSSGSSGENPRNVGSLDKTS
KNVGTGLVGAPACGDVMKLQ
IQVDEKGKIVDARFKTFGCG
SAIASSSLATEWVKGKTVEE
ALTIKNTDIAKELCLPPVKL
HCSMLAEDAIKAALADYKLK
QESKSGPSSG
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 SER 4 GLY 5 SER
6 SER 7 GLY 8 GLU 9 ASN 10 PRO
11 ARG 12 ASN 13 VAL 14 GLY 15 SER
16 LEU 17 ASP 18 LYS 19 THR 20 SER
21 LYS 22 ASN 23 VAL 24 GLY 25 THR
26 GLY 27 LEU 28 VAL 29 GLY 30 ALA
31 PRO 32 ALA 33 CYS 34 GLY 35 ASP
36 VAL 37 MET 38 LYS 39 LEU 40 GLN
41 ILE 42 GLN 43 VAL 44 ASP 45 GLU
46 LYS 47 GLY 48 LYS 49 ILE 50 VAL
51 ASP 52 ALA 53 ARG 54 PHE 55 LYS
56 THR 57 PHE 58 GLY 59 CYS 60 GLY
61 SER 62 ALA 63 ILE 64 ALA 65 SER
66 SER 67 SER 68 LEU 69 ALA 70 THR
71 GLU 72 TRP 73 VAL 74 LYS 75 GLY
76 LYS 77 THR 78 VAL 79 GLU 80 GLU
81 ALA 82 LEU 83 THR 84 ILE 85 LYS
86 ASN 87 THR 88 ASP 89 ILE 90 ALA
91 LYS 92 GLU 93 LEU 94 CYS 95 LEU
96 PRO 97 PRO 98 VAL 99 LYS 100 LEU
101 HIS 102 CYS 103 SER 104 MET 105 LEU
106 ALA 107 GLU 108 ASP 109 ALA 110 ILE
111 LYS 112 ALA 113 ALA 114 LEU 115 ALA
116 ASP 117 TYR 118 LYS 119 LEU 120 LYS
121 GLN 122 GLU 123 SER 124 LYS 125 SER
126 GLY 127 PRO 128 SER 129 SER 130 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-31
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
PDB 1WFZ "Solution Structure Of Iron-Sulfur Cluster Protein U (Iscu)" 100.00 130 100.00 100.00 7.36e-87
DBJ BAB26031 "unnamed protein product [Mus musculus]" 90.00 168 100.00 100.00 4.11e-78
DBJ BAC30464 "unnamed protein product [Mus musculus]" 90.00 168 100.00 100.00 4.11e-78
DBJ BAC38830 "unnamed protein product [Mus musculus]" 90.00 168 100.00 100.00 4.11e-78
DBJ BAE91311 "unnamed protein product [Macaca fascicularis]" 91.54 167 98.32 98.32 7.49e-78
DBJ BAG51892 "unnamed protein product [Homo sapiens]" 73.85 156 100.00 100.00 9.39e-63
EMBL CAL38012 "hypothetical protein [synthetic construct]" 91.54 167 98.32 98.32 6.09e-78
GB AAC50885 "NifU-like protein, partial [Homo sapiens]" 89.23 121 98.28 98.28 7.18e-75
GB AAG37427 "ISCU1 [Homo sapiens]" 91.54 142 98.32 98.32 8.86e-78
GB AAG37428 "ISCU2 [Homo sapiens]" 91.54 167 98.32 98.32 6.09e-78
GB AAH11906 "Iron-sulfur cluster scaffold homolog (E. coli) [Homo sapiens]" 91.54 167 98.32 98.32 6.09e-78
GB AAH28800 "Iscu protein, partial [Mus musculus]" 90.00 166 100.00 100.00 6.09e-78
REF NP_001069151 "iron-sulfur cluster assembly enzyme ISCU, mitochondrial [Bos taurus]" 91.54 167 98.32 99.16 3.00e-78
REF NP_001099406 "iron-sulfur cluster assembly enzyme ISCU, mitochondrial [Rattus norvegicus]" 90.00 167 99.15 100.00 1.46e-77
REF NP_001230245 "iron-sulfur cluster scaffold homolog (E. coli)-like [Bos taurus]" 91.54 164 97.48 98.32 6.34e-77
REF NP_001248403 "iron-sulfur cluster assembly enzyme ISCU, mitochondrial [Macaca mulatta]" 91.54 167 98.32 98.32 5.17e-78
REF NP_001270426 "uncharacterized protein LOC101926203 [Macaca fascicularis]" 91.54 167 98.32 98.32 7.49e-78
SP Q9D7P6 "RecName: Full=Iron-sulfur cluster assembly enzyme ISCU, mitochondrial; AltName: Full=NifU-like N-terminal domain-containing pro" 90.00 168 100.00 100.00 4.11e-78
SP Q9H1K1 "RecName: Full=Iron-sulfur cluster assembly enzyme ISCU, mitochondrial; AltName: Full=NifU-like N-terminal domain-containing pro" 91.54 167 98.32 98.32 4.39e-78
TPG DAA20564 "TPA: iron-sulfur cluster assembly enzyme [Bos taurus]" 91.54 167 98.32 99.16 3.00e-78
stop_
save_
#############
# Ligands #
#############
save_ZN
_Saveframe_category ligand
_Mol_type non-polymer
_Name_common "ZN (ZINC ION)"
_BMRB_code .
_PDB_code ZN
_Molecular_mass 65.409
_Mol_charge 2
_Mol_paramagnetic .
_Mol_aromatic no
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Wed Sep 21 15:29:05 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
ZN ZN ZN . 2 . ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$entity_1 mouse 10090 Eukaryota Metazoa Mus musculus
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_type
_Vector_name
$entity_1 'cell free synthesis' . . . . plasmid P020826-02
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 1.12 mM '[U-13C; U-15N]'
d-Tris-HCl 20 mM .
NaCl 100 mM .
d-DTT 10 mM .
NaN3 0.02 % .
ZnCl2 0.01 mM .
H2O 90 % .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name xwinnmr
_Version 2.6
loop_
_Vendor
_Address
_Electronic_address
Bruker . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_software_2
_Saveframe_category software
_Name NMRPipe
_Version 20030801
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, F.' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_software_3
_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_software_4
_Saveframe_category software
_Name Kujira
_Version 0.870
loop_
_Vendor
_Address
_Electronic_address
'Kobayashi, N.' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_software_5
_Saveframe_category software
_Name CYANA
_Version 2.0.17
loop_
_Vendor
_Address
_Electronic_address
'Guntert, P.' . .
stop_
loop_
_Task
refinement"
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AVANCE
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_15N-separated_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_Sample_label $sample_1
save_
save_3D_13C-separated_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_Sample_label $sample_1
save_
save_3D_15N-separated_NOESY
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_3D_13C-separated_NOESY
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_condition_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 120 0.1 mM
pH 7.0 0.05 pH
pressure 1 0.001 atm
temperature 298 0.1 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_reference_1
_Saveframe_category chemical_shift_reference
_Details
;
Chemical shift reference of 1H was based on the proton of water (4.784ppm at
298K) and then those of 15N and 13C were calculated based on their gyromagnetic
ratios.
;
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_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 'nitrogen fixation cluster-like'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 6 6 SER HA H 4.509 0.030 1
2 6 6 SER HB2 H 3.934 0.030 1
3 6 6 SER HB3 H 3.934 0.030 1
4 6 6 SER C C 175.085 0.300 1
5 6 6 SER CA C 58.733 0.300 1
6 6 6 SER CB C 63.968 0.300 1
7 7 7 GLY H H 8.400 0.030 1
8 7 7 GLY HA2 H 3.990 0.030 1
9 7 7 GLY HA3 H 3.990 0.030 1
10 7 7 GLY C C 173.983 0.300 1
11 7 7 GLY CA C 45.411 0.300 1
12 7 7 GLY N N 110.613 0.300 1
13 8 8 GLU H H 8.223 0.030 1
14 8 8 GLU HA H 4.301 0.030 1
15 8 8 GLU HB2 H 1.913 0.030 2
16 8 8 GLU HB3 H 2.036 0.030 2
17 8 8 GLU HG2 H 2.247 0.030 1
18 8 8 GLU HG3 H 2.247 0.030 1
19 8 8 GLU C C 176.058 0.300 1
20 8 8 GLU CA C 56.322 0.300 1
21 8 8 GLU CB C 30.549 0.300 1
22 8 8 GLU CG C 36.219 0.300 1
23 8 8 GLU N N 120.198 0.300 1
24 9 9 ASN H H 8.520 0.030 1
25 9 9 ASN HA H 4.972 0.030 1
26 9 9 ASN HB2 H 2.723 0.030 2
27 9 9 ASN HB3 H 2.860 0.030 2
28 9 9 ASN HD21 H 6.964 0.030 2
29 9 9 ASN HD22 H 7.650 0.030 2
30 9 9 ASN C C 173.540 0.300 1
31 9 9 ASN CA C 51.387 0.300 1
32 9 9 ASN CB C 38.926 0.300 1
33 9 9 ASN N N 120.928 0.300 1
34 9 9 ASN ND2 N 113.159 0.300 1
35 10 10 PRO HA H 4.443 0.030 1
36 10 10 PRO HB2 H 2.338 0.030 2
37 10 10 PRO HB3 H 1.962 0.030 2
38 10 10 PRO HG2 H 2.045 0.030 1
39 10 10 PRO HG3 H 2.045 0.030 1
40 10 10 PRO HD2 H 3.846 0.030 2
41 10 10 PRO HD3 H 3.736 0.030 2
42 10 10 PRO CA C 63.567 0.300 1
43 10 10 PRO CB C 32.287 0.300 1
44 10 10 PRO CG C 27.366 0.300 1
45 10 10 PRO CD C 50.824 0.300 1
46 11 11 ARG H H 8.359 0.030 1
47 11 11 ARG HA H 4.280 0.030 1
48 11 11 ARG HB2 H 1.858 0.030 2
49 11 11 ARG HB3 H 1.782 0.030 2
50 11 11 ARG HG2 H 1.696 0.030 2
51 11 11 ARG HG3 H 1.646 0.030 2
52 11 11 ARG HD2 H 3.224 0.030 1
53 11 11 ARG HD3 H 3.224 0.030 1
54 11 11 ARG CA C 56.554 0.300 1
55 11 11 ARG CB C 30.657 0.300 1
56 11 11 ARG CG C 27.290 0.300 1
57 11 11 ARG CD C 43.373 0.300 1
58 11 11 ARG N N 119.939 0.300 1
59 12 12 ASN H H 8.368 0.030 1
60 12 12 ASN HA H 4.710 0.030 1
61 12 12 ASN HB2 H 2.993 0.030 2
62 12 12 ASN HB3 H 2.956 0.030 2
63 12 12 ASN HD21 H 7.078 0.030 2
64 12 12 ASN HD22 H 7.678 0.030 2
65 12 12 ASN C C 174.771 0.300 1
66 12 12 ASN CA C 53.415 0.300 1
67 12 12 ASN CB C 38.558 0.300 1
68 12 12 ASN N N 117.946 0.300 1
69 12 12 ASN ND2 N 112.893 0.300 1
70 13 13 VAL H H 7.791 0.030 1
71 13 13 VAL HA H 4.120 0.030 1
72 13 13 VAL HB H 2.040 0.030 1
73 13 13 VAL HG1 H 0.890 0.030 1
74 13 13 VAL HG2 H 0.854 0.030 1
75 13 13 VAL C C 176.806 0.300 1
76 13 13 VAL CA C 62.081 0.300 1
77 13 13 VAL CB C 32.613 0.300 1
78 13 13 VAL CG1 C 21.197 0.300 2
79 13 13 VAL CG2 C 20.755 0.300 2
80 13 13 VAL N N 119.244 0.300 1
81 14 14 GLY H H 8.483 0.030 1
82 14 14 GLY HA2 H 4.117 0.030 2
83 14 14 GLY HA3 H 3.927 0.030 2
84 14 14 GLY C C 173.150 0.300 1
85 14 14 GLY CA C 45.149 0.300 1
86 14 14 GLY N N 112.717 0.300 1
87 15 15 SER H H 8.184 0.030 1
88 15 15 SER HA H 4.519 0.030 1
89 15 15 SER HB2 H 3.829 0.030 2
90 15 15 SER HB3 H 3.881 0.030 2
91 15 15 SER C C 174.048 0.300 1
92 15 15 SER CA C 57.935 0.300 1
93 15 15 SER CB C 64.868 0.300 1
94 15 15 SER N N 114.834 0.300 1
95 16 16 LEU H H 8.399 0.030 1
96 16 16 LEU HA H 4.449 0.030 1
97 16 16 LEU HB2 H 1.413 0.030 2
98 16 16 LEU HB3 H 1.325 0.030 2
99 16 16 LEU HG H 1.378 0.030 1
100 16 16 LEU HD1 H 0.693 0.030 1
101 16 16 LEU HD2 H 0.781 0.030 1
102 16 16 LEU C C 176.492 0.300 1
103 16 16 LEU CA C 54.074 0.300 1
104 16 16 LEU CB C 42.847 0.300 1
105 16 16 LEU CG C 27.163 0.300 1
106 16 16 LEU CD1 C 25.669 0.300 2
107 16 16 LEU CD2 C 22.782 0.300 2
108 16 16 LEU N N 122.369 0.300 1
109 17 17 ASP H H 8.341 0.030 1
110 17 17 ASP HA H 4.507 0.030 1
111 17 17 ASP HB2 H 2.867 0.030 2
112 17 17 ASP HB3 H 2.617 0.030 2
113 17 17 ASP C C 176.653 0.300 1
114 17 17 ASP CA C 54.015 0.300 1
115 17 17 ASP CB C 40.890 0.300 1
116 17 17 ASP N N 120.346 0.300 1
117 18 18 LYS H H 8.319 0.030 1
118 18 18 LYS HA H 4.011 0.030 1
119 18 18 LYS HB2 H 1.978 0.030 2
120 18 18 LYS HB3 H 1.793 0.030 2
121 18 18 LYS HG2 H 1.539 0.030 2
122 18 18 LYS HG3 H 1.394 0.030 2
123 18 18 LYS HD2 H 1.719 0.030 1
124 18 18 LYS HD3 H 1.719 0.030 1
125 18 18 LYS HE2 H 3.004 0.030 1
126 18 18 LYS HE3 H 3.004 0.030 1
127 18 18 LYS C C 176.938 0.300 1
128 18 18 LYS CA C 57.942 0.300 1
129 18 18 LYS CB C 32.258 0.300 1
130 18 18 LYS CG C 24.412 0.300 1
131 18 18 LYS CD C 29.442 0.300 1
132 18 18 LYS CE C 42.005 0.300 1
133 18 18 LYS N N 124.207 0.300 1
134 19 19 THR H H 8.418 0.030 1
135 19 19 THR HA H 4.327 0.030 1
136 19 19 THR HB H 4.339 0.030 1
137 19 19 THR HG2 H 1.255 0.030 1
138 19 19 THR C C 175.471 0.300 1
139 19 19 THR CA C 62.475 0.300 1
140 19 19 THR CB C 69.548 0.300 1
141 19 19 THR CG2 C 21.959 0.300 1
142 19 19 THR N N 111.410 0.300 1
143 20 20 SER H H 7.687 0.030 1
144 20 20 SER HA H 4.464 0.030 1
145 20 20 SER HB2 H 3.997 0.030 1
146 20 20 SER HB3 H 3.997 0.030 1
147 20 20 SER C C 176.476 0.300 1
148 20 20 SER CA C 57.882 0.300 1
149 20 20 SER CB C 63.641 0.300 1
150 20 20 SER N N 117.352 0.300 1
151 21 21 LYS H H 8.916 0.030 1
152 21 21 LYS HA H 4.213 0.030 1
153 21 21 LYS HB2 H 1.866 0.030 1
154 21 21 LYS HB3 H 1.866 0.030 1
155 21 21 LYS HG2 H 1.538 0.030 1
156 21 21 LYS HG3 H 1.538 0.030 1
157 21 21 LYS HD2 H 1.804 0.030 1
158 21 21 LYS HD3 H 1.804 0.030 1
159 21 21 LYS HE2 H 3.050 0.030 1
160 21 21 LYS HE3 H 3.050 0.030 1
161 21 21 LYS C C 174.723 0.300 1
162 21 21 LYS CA C 58.281 0.300 1
163 21 21 LYS CB C 32.603 0.300 1
164 21 21 LYS CG C 25.334 0.300 1
165 21 21 LYS CD C 29.367 0.300 1
166 21 21 LYS CE C 42.126 0.300 1
167 21 21 LYS N N 127.022 0.300 1
168 22 22 ASN H H 8.143 0.030 1
169 22 22 ASN HA H 5.056 0.030 1
170 22 22 ASN HB2 H 3.538 0.030 2
171 22 22 ASN HB3 H 3.007 0.030 2
172 22 22 ASN HD21 H 7.564 0.030 2
173 22 22 ASN HD22 H 6.988 0.030 2
174 22 22 ASN C C 173.125 0.300 1
175 22 22 ASN CA C 53.024 0.300 1
176 22 22 ASN CB C 38.790 0.300 1
177 22 22 ASN N N 113.167 0.300 1
178 22 22 ASN ND2 N 112.343 0.300 1
179 23 23 VAL H H 7.312 0.030 1
180 23 23 VAL HA H 5.402 0.030 1
181 23 23 VAL HB H 1.940 0.030 1
182 23 23 VAL HG1 H 0.925 0.030 1
183 23 23 VAL HG2 H 0.731 0.030 1
184 23 23 VAL C C 176.299 0.300 1
185 23 23 VAL CA C 59.981 0.300 1
186 23 23 VAL CB C 35.411 0.300 1
187 23 23 VAL CG1 C 22.204 0.300 2
188 23 23 VAL CG2 C 21.117 0.300 2
189 23 23 VAL N N 118.792 0.300 1
190 24 24 GLY H H 8.804 0.030 1
191 24 24 GLY HA2 H 5.215 0.030 2
192 24 24 GLY HA3 H 3.834 0.030 2
193 24 24 GLY C C 172.862 0.300 1
194 24 24 GLY CA C 44.095 0.300 1
195 24 24 GLY N N 112.565 0.300 1
196 25 25 THR H H 10.322 0.030 1
197 25 25 THR HA H 5.186 0.030 1
198 25 25 THR HB H 3.984 0.030 1
199 25 25 THR HG2 H 1.139 0.030 1
200 25 25 THR C C 173.276 0.300 1
201 25 25 THR CA C 62.344 0.300 1
202 25 25 THR CB C 70.402 0.300 1
203 25 25 THR CG2 C 21.525 0.300 1
204 25 25 THR N N 122.440 0.300 1
205 26 26 GLY H H 9.702 0.030 1
206 26 26 GLY HA2 H 4.537 0.030 2
207 26 26 GLY HA3 H 3.513 0.030 2
208 26 26 GLY C C 170.288 0.300 1
209 26 26 GLY CA C 44.495 0.300 1
210 26 26 GLY N N 114.699 0.300 1
211 27 27 LEU H H 8.542 0.030 1
212 27 27 LEU HA H 5.457 0.030 1
213 27 27 LEU HB2 H 1.837 0.030 2
214 27 27 LEU HB3 H 1.273 0.030 2
215 27 27 LEU HG H 1.417 0.030 1
216 27 27 LEU HD1 H 0.869 0.030 1
217 27 27 LEU HD2 H 0.865 0.030 1
218 27 27 LEU C C 175.640 0.300 1
219 27 27 LEU CA C 54.599 0.300 1
220 27 27 LEU CB C 44.361 0.300 1
221 27 27 LEU CG C 27.786 0.300 1
222 27 27 LEU CD1 C 24.551 0.300 2
223 27 27 LEU CD2 C 25.460 0.300 2
224 27 27 LEU N N 127.723 0.300 1
225 28 28 VAL H H 8.924 0.030 1
226 28 28 VAL HA H 4.857 0.030 1
227 28 28 VAL HB H 2.371 0.030 1
228 28 28 VAL HG1 H 0.835 0.030 1
229 28 28 VAL HG2 H 0.922 0.030 1
230 28 28 VAL C C 174.176 0.300 1
231 28 28 VAL CA C 59.325 0.300 1
232 28 28 VAL CB C 36.157 0.300 1
233 28 28 VAL CG1 C 22.338 0.300 2
234 28 28 VAL CG2 C 19.769 0.300 2
235 28 28 VAL N N 119.588 0.300 1
236 29 29 GLY H H 8.484 0.030 1
237 29 29 GLY HA2 H 3.809 0.030 2
238 29 29 GLY HA3 H 5.028 0.030 2
239 29 29 GLY C C 172.451 0.300 1
240 29 29 GLY CA C 44.935 0.300 1
241 29 29 GLY N N 107.396 0.300 1
242 30 30 ALA H H 8.317 0.030 1
243 30 30 ALA HA H 5.248 0.030 1
244 30 30 ALA HB H 1.583 0.030 1
245 30 30 ALA C C 175.366 0.300 1
246 30 30 ALA CA C 48.594 0.300 1
247 30 30 ALA CB C 20.009 0.300 1
248 30 30 ALA N N 121.782 0.300 1
249 31 31 PRO HA H 4.329 0.030 1
250 31 31 PRO HB2 H 2.330 0.030 2
251 31 31 PRO HB3 H 1.987 0.030 2
252 31 31 PRO HG2 H 2.016 0.030 2
253 31 31 PRO HG3 H 2.049 0.030 2
254 31 31 PRO HD2 H 3.944 0.030 2
255 31 31 PRO HD3 H 3.644 0.030 2
256 31 31 PRO CA C 64.893 0.300 1
257 31 31 PRO CB C 32.259 0.300 1
258 31 31 PRO CG C 27.025 0.300 1
259 31 31 PRO CD C 51.365 0.300 1
260 32 32 ALA H H 8.393 0.030 1
261 32 32 ALA HA H 4.112 0.030 1
262 32 32 ALA HB H 1.330 0.030 1
263 32 32 ALA CA C 54.888 0.300 1
264 32 32 ALA CB C 17.761 0.300 1
265 32 32 ALA N N 120.667 0.300 1
266 33 33 CYS H H 7.248 0.030 1
267 33 33 CYS HA H 4.139 0.030 1
268 33 33 CYS HB2 H 2.108 0.030 2
269 33 33 CYS HB3 H 2.298 0.030 2
270 33 33 CYS C C 175.833 0.300 1
271 33 33 CYS CA C 60.244 0.300 1
272 33 33 CYS CB C 30.448 0.300 1
273 33 33 CYS N N 117.113 0.300 1
274 34 34 GLY H H 8.349 0.030 1
275 34 34 GLY HA2 H 4.433 0.030 2
276 34 34 GLY HA3 H 3.589 0.030 2
277 34 34 GLY C C 174.361 0.300 1
278 34 34 GLY CA C 44.493 0.300 1
279 34 34 GLY N N 104.418 0.300 1
280 35 35 ASP H H 6.774 0.030 1
281 35 35 ASP HA H 5.456 0.030 1
282 35 35 ASP HB2 H 2.679 0.030 2
283 35 35 ASP HB3 H 2.453 0.030 2
284 35 35 ASP C C 176.749 0.300 1
285 35 35 ASP CA C 54.693 0.300 1
286 35 35 ASP CB C 42.743 0.300 1
287 35 35 ASP N N 118.004 0.300 1
288 36 36 VAL H H 9.298 0.030 1
289 36 36 VAL HA H 4.708 0.030 1
290 36 36 VAL HB H 1.999 0.030 1
291 36 36 VAL HG1 H 0.992 0.030 1
292 36 36 VAL HG2 H 0.999 0.030 1
293 36 36 VAL C C 173.925 0.300 1
294 36 36 VAL CA C 62.606 0.300 1
295 36 36 VAL CB C 35.961 0.300 1
296 36 36 VAL CG1 C 21.513 0.300 2
297 36 36 VAL CG2 C 21.415 0.300 2
298 36 36 VAL N N 123.307 0.300 1
299 37 37 MET H H 9.183 0.030 1
300 37 37 MET HA H 5.117 0.030 1
301 37 37 MET HB2 H 1.764 0.030 2
302 37 37 MET HB3 H 1.649 0.030 2
303 37 37 MET HG2 H 2.582 0.030 1
304 37 37 MET HG3 H 2.582 0.030 1
305 37 37 MET HE H 1.863 0.030 1
306 37 37 MET C C 171.984 0.300 1
307 37 37 MET CA C 55.190 0.300 1
308 37 37 MET CB C 36.558 0.300 1
309 37 37 MET CG C 32.053 0.300 1
310 37 37 MET CE C 18.348 0.300 1
311 37 37 MET N N 127.387 0.300 1
312 38 38 LYS H H 8.681 0.030 1
313 38 38 LYS HA H 5.504 0.030 1
314 38 38 LYS HB2 H 2.107 0.030 2
315 38 38 LYS HB3 H 1.708 0.030 2
316 38 38 LYS HG2 H 1.361 0.030 2
317 38 38 LYS HG3 H 1.208 0.030 2
318 38 38 LYS HD2 H 1.665 0.030 1
319 38 38 LYS HD3 H 1.665 0.030 1
320 38 38 LYS HE2 H 2.874 0.030 2
321 38 38 LYS HE3 H 2.768 0.030 2
322 38 38 LYS CA C 54.189 0.300 1
323 38 38 LYS CB C 35.188 0.300 1
324 38 38 LYS CG C 25.329 0.300 1
325 38 38 LYS CD C 30.054 0.300 1
326 38 38 LYS CE C 41.999 0.300 1
327 38 38 LYS N N 127.732 0.300 1
328 39 39 LEU H H 9.286 0.030 1
329 39 39 LEU HA H 5.207 0.030 1
330 39 39 LEU HB2 H 1.656 0.030 2
331 39 39 LEU HB3 H 1.213 0.030 2
332 39 39 LEU HG H 1.400 0.030 1
333 39 39 LEU HD1 H 0.814 0.030 1
334 39 39 LEU HD2 H 0.725 0.030 1
335 39 39 LEU CA C 53.508 0.300 1
336 39 39 LEU CB C 46.744 0.300 1
337 39 39 LEU CG C 28.276 0.300 1
338 39 39 LEU CD1 C 24.675 0.300 2
339 39 39 LEU CD2 C 26.632 0.300 2
340 39 39 LEU N N 128.374 0.300 1
341 40 40 GLN H H 9.221 0.030 1
342 40 40 GLN HA H 5.888 0.030 1
343 40 40 GLN HB2 H 1.856 0.030 2
344 40 40 GLN HB3 H 1.825 0.030 2
345 40 40 GLN HG2 H 2.151 0.030 2
346 40 40 GLN HG3 H 2.541 0.030 2
347 40 40 GLN HE21 H 7.607 0.030 2
348 40 40 GLN HE22 H 6.789 0.030 2
349 40 40 GLN CA C 53.791 0.300 1
350 40 40 GLN CB C 34.644 0.300 1
351 40 40 GLN CG C 35.731 0.300 1
352 40 40 GLN N N 123.271 0.300 1
353 40 40 GLN NE2 N 112.653 0.300 1
354 41 41 ILE H H 9.177 0.030 1
355 41 41 ILE HA H 4.934 0.030 1
356 41 41 ILE HB H 1.721 0.030 1
357 41 41 ILE HG12 H 1.056 0.030 2
358 41 41 ILE HG13 H 1.461 0.030 2
359 41 41 ILE HG2 H 0.820 0.030 1
360 41 41 ILE HD1 H 0.649 0.030 1
361 41 41 ILE C C 172.962 0.300 1
362 41 41 ILE CA C 59.046 0.300 1
363 41 41 ILE CB C 41.867 0.300 1
364 41 41 ILE CG1 C 26.064 0.300 1
365 41 41 ILE CG2 C 18.157 0.300 1
366 41 41 ILE CD1 C 14.057 0.300 1
367 41 41 ILE N N 116.662 0.300 1
368 42 42 GLN H H 8.385 0.030 1
369 42 42 GLN HA H 5.226 0.030 1
370 42 42 GLN HB2 H 1.882 0.030 2
371 42 42 GLN HB3 H 1.792 0.030 2
372 42 42 GLN HG2 H 2.012 0.030 2
373 42 42 GLN HG3 H 2.139 0.030 2
374 42 42 GLN HE21 H 7.349 0.030 2
375 42 42 GLN HE22 H 6.744 0.030 2
376 42 42 GLN C C 174.113 0.300 1
377 42 42 GLN CA C 54.224 0.300 1
378 42 42 GLN CB C 31.892 0.300 1
379 42 42 GLN CG C 33.565 0.300 1
380 42 42 GLN N N 123.631 0.300 1
381 42 42 GLN NE2 N 110.844 0.300 1
382 43 43 VAL H H 8.773 0.030 1
383 43 43 VAL HA H 4.729 0.030 1
384 43 43 VAL HB H 1.546 0.030 1
385 43 43 VAL HG1 H 0.791 0.030 1
386 43 43 VAL HG2 H -0.079 0.030 1
387 43 43 VAL C C 176.665 0.300 1
388 43 43 VAL CA C 60.705 0.300 1
389 43 43 VAL CB C 34.123 0.300 1
390 43 43 VAL CG1 C 21.238 0.300 2
391 43 43 VAL CG2 C 20.683 0.300 2
392 43 43 VAL N N 128.742 0.300 1
393 44 44 ASP H H 9.211 0.030 1
394 44 44 ASP HA H 4.794 0.030 1
395 44 44 ASP HB2 H 3.318 0.030 2
396 44 44 ASP HB3 H 2.709 0.030 2
397 44 44 ASP C C 178.301 0.300 1
398 44 44 ASP CA C 52.839 0.300 1
399 44 44 ASP CB C 41.343 0.300 1
400 44 44 ASP N N 128.126 0.300 1
401 45 45 GLU H H 8.977 0.030 1
402 45 45 GLU HA H 4.267 0.030 1
403 45 45 GLU HB2 H 2.200 0.030 2
404 45 45 GLU HB3 H 2.122 0.030 2
405 45 45 GLU HG2 H 2.422 0.030 2
406 45 45 GLU HG3 H 2.358 0.030 2
407 45 45 GLU C C 177.297 0.300 1
408 45 45 GLU CA C 58.537 0.300 1
409 45 45 GLU CB C 28.853 0.300 1
410 45 45 GLU CG C 36.364 0.300 1
411 45 45 GLU N N 116.340 0.300 1
412 46 46 LYS H H 8.284 0.030 1
413 46 46 LYS HA H 4.519 0.030 1
414 46 46 LYS HB2 H 2.040 0.030 2
415 46 46 LYS HB3 H 1.964 0.030 2
416 46 46 LYS HG2 H 1.454 0.030 2
417 46 46 LYS HG3 H 1.392 0.030 2
418 46 46 LYS HD2 H 1.691 0.030 1
419 46 46 LYS HD3 H 1.691 0.030 1
420 46 46 LYS HE2 H 3.015 0.030 1
421 46 46 LYS HE3 H 3.015 0.030 1
422 46 46 LYS C C 177.015 0.300 1
423 46 46 LYS CA C 55.141 0.300 1
424 46 46 LYS CB C 32.341 0.300 1
425 46 46 LYS CG C 25.169 0.300 1
426 46 46 LYS CD C 28.802 0.300 1
427 46 46 LYS CE C 42.255 0.300 1
428 46 46 LYS N N 119.340 0.300 1
429 47 47 GLY H H 7.879 0.030 1
430 47 47 GLY HA2 H 4.290 0.030 2
431 47 47 GLY HA3 H 3.508 0.030 2
432 47 47 GLY C C 172.934 0.300 1
433 47 47 GLY CA C 45.801 0.300 1
434 47 47 GLY N N 108.254 0.300 1
435 48 48 LYS H H 8.516 0.030 1
436 48 48 LYS HA H 4.351 0.030 1
437 48 48 LYS HB2 H 1.662 0.030 1
438 48 48 LYS HB3 H 1.662 0.030 1
439 48 48 LYS HG2 H 1.130 0.030 2
440 48 48 LYS HG3 H 1.046 0.030 2
441 48 48 LYS HD2 H 1.549 0.030 1
442 48 48 LYS HD3 H 1.549 0.030 1
443 48 48 LYS HE2 H 2.917 0.030 1
444 48 48 LYS HE3 H 2.917 0.030 1
445 48 48 LYS C C 175.370 0.300 1
446 48 48 LYS CA C 55.146 0.300 1
447 48 48 LYS CB C 33.519 0.300 1
448 48 48 LYS CG C 25.129 0.300 1
449 48 48 LYS CD C 29.075 0.300 1
450 48 48 LYS CE C 42.044 0.300 1
451 48 48 LYS N N 121.280 0.300 1
452 49 49 ILE H H 8.932 0.030 1
453 49 49 ILE HA H 4.279 0.030 1
454 49 49 ILE HB H 2.364 0.030 1
455 49 49 ILE HG12 H 1.672 0.030 2
456 49 49 ILE HG13 H 0.661 0.030 2
457 49 49 ILE HG2 H 0.825 0.030 1
458 49 49 ILE HD1 H 0.753 0.030 1
459 49 49 ILE C C 176.661 0.300 1
460 49 49 ILE CA C 62.606 0.300 1
461 49 49 ILE CB C 36.301 0.300 1
462 49 49 ILE CG1 C 29.398 0.300 1
463 49 49 ILE CG2 C 18.739 0.300 1
464 49 49 ILE CD1 C 14.990 0.300 1
465 49 49 ILE N N 125.266 0.300 1
466 50 50 VAL H H 8.664 0.030 1
467 50 50 VAL HA H 4.447 0.030 1
468 50 50 VAL HB H 2.266 0.030 1
469 50 50 VAL HG1 H 0.966 0.030 1
470 50 50 VAL HG2 H 0.809 0.030 1
471 50 50 VAL C C 175.889 0.300 1
472 50 50 VAL CA C 61.408 0.300 1
473 50 50 VAL CB C 32.778 0.300 1
474 50 50 VAL CG1 C 22.453 0.300 2
475 50 50 VAL CG2 C 18.503 0.300 2
476 50 50 VAL N N 123.815 0.300 1
477 51 51 ASP H H 7.909 0.030 1
478 51 51 ASP HA H 4.772 0.030 1
479 51 51 ASP HB2 H 2.672 0.030 2
480 51 51 ASP HB3 H 2.398 0.030 2
481 51 51 ASP C C 173.126 0.300 1
482 51 51 ASP CA C 53.326 0.300 1
483 51 51 ASP CB C 43.972 0.300 1
484 51 51 ASP N N 118.475 0.300 1
485 52 52 ALA H H 8.627 0.030 1
486 52 52 ALA HA H 5.305 0.030 1
487 52 52 ALA HB H 1.376 0.030 1
488 52 52 ALA C C 174.852 0.300 1
489 52 52 ALA CA C 51.933 0.300 1
490 52 52 ALA CB C 22.730 0.300 1
491 52 52 ALA N N 123.758 0.300 1
492 53 53 ARG H H 8.972 0.030 1
493 53 53 ARG HA H 5.034 0.030 1
494 53 53 ARG HB2 H 1.811 0.030 2
495 53 53 ARG HB3 H 1.494 0.030 2
496 53 53 ARG HG2 H 1.455 0.030 2
497 53 53 ARG HG3 H 1.388 0.030 2
498 53 53 ARG HD2 H 2.944 0.030 2
499 53 53 ARG HD3 H 3.254 0.030 2
500 53 53 ARG C C 174.160 0.300 1
501 53 53 ARG CA C 53.831 0.300 1
502 53 53 ARG CB C 35.042 0.300 1
503 53 53 ARG CG C 27.421 0.300 1
504 53 53 ARG CD C 43.207 0.300 1
505 53 53 ARG N N 119.166 0.300 1
506 54 54 PHE H H 8.733 0.030 1
507 54 54 PHE HA H 5.980 0.030 1
508 54 54 PHE HB2 H 3.039 0.030 1
509 54 54 PHE HB3 H 3.039 0.030 1
510 54 54 PHE HD1 H 7.317 0.030 1
511 54 54 PHE HD2 H 7.317 0.030 1
512 54 54 PHE HE1 H 7.348 0.030 1
513 54 54 PHE HE2 H 7.348 0.030 1
514 54 54 PHE HZ H 7.287 0.030 1
515 54 54 PHE CA C 55.501 0.300 1
516 54 54 PHE CB C 43.087 0.300 1
517 54 54 PHE CD1 C 132.943 0.300 1
518 54 54 PHE CD2 C 132.943 0.300 1
519 54 54 PHE CE1 C 130.916 0.300 1
520 54 54 PHE CE2 C 130.916 0.300 1
521 54 54 PHE CZ C 129.666 0.300 1
522 54 54 PHE N N 118.992 0.300 1
523 55 55 LYS H H 8.909 0.030 1
524 55 55 LYS HA H 4.288 0.030 1
525 55 55 LYS HB2 H 1.727 0.030 2
526 55 55 LYS HB3 H 1.683 0.030 2
527 55 55 LYS HG2 H 1.310 0.030 2
528 55 55 LYS HG3 H 1.236 0.030 2
529 55 55 LYS HD2 H 1.652 0.030 1
530 55 55 LYS HD3 H 1.652 0.030 1
531 55 55 LYS HE2 H 2.862 0.030 2
532 55 55 LYS HE3 H 2.932 0.030 2
533 55 55 LYS CA C 56.792 0.300 1
534 55 55 LYS CB C 35.250 0.300 1
535 55 55 LYS CG C 24.673 0.300 1
536 55 55 LYS CD C 28.974 0.300 1
537 55 55 LYS CE C 42.180 0.300 1
538 55 55 LYS N N 121.412 0.300 1
539 56 56 THR H H 8.798 0.030 1
540 56 56 THR HA H 5.462 0.030 1
541 56 56 THR HB H 3.893 0.030 1
542 56 56 THR HG2 H 0.899 0.030 1
543 56 56 THR C C 172.094 0.300 1
544 56 56 THR CA C 60.854 0.300 1
545 56 56 THR CB C 72.182 0.300 1
546 56 56 THR CG2 C 22.909 0.300 1
547 56 56 THR N N 125.460 0.300 1
548 57 57 PHE H H 8.945 0.030 1
549 57 57 PHE HA H 4.906 0.030 1
550 57 57 PHE HB2 H 3.152 0.030 2
551 57 57 PHE HB3 H 3.009 0.030 2
552 57 57 PHE HD1 H 7.272 0.030 1
553 57 57 PHE HD2 H 7.272 0.030 1
554 57 57 PHE HE1 H 7.340 0.030 1
555 57 57 PHE HE2 H 7.340 0.030 1
556 57 57 PHE HZ H 7.288 0.030 1
557 57 57 PHE C C 174.096 0.300 1
558 57 57 PHE CA C 55.908 0.300 1
559 57 57 PHE CB C 41.343 0.300 1
560 57 57 PHE CD1 C 132.208 0.300 1
561 57 57 PHE CD2 C 132.208 0.300 1
562 57 57 PHE CE1 C 131.204 0.300 1
563 57 57 PHE CE2 C 131.204 0.300 1
564 57 57 PHE CZ C 129.662 0.300 1
565 57 57 PHE N N 126.809 0.300 1
566 58 58 GLY H H 8.188 0.030 1
567 58 58 GLY HA2 H 3.675 0.030 2
568 58 58 GLY HA3 H 5.217 0.030 2
569 58 58 GLY C C 172.571 0.300 1
570 58 58 GLY CA C 45.074 0.300 1
571 58 58 GLY N N 111.124 0.300 1
572 59 59 CYS H H 9.236 0.030 1
573 59 59 CYS HA H 4.577 0.030 1
574 59 59 CYS HB2 H 3.396 0.030 2
575 59 59 CYS HB3 H 2.981 0.030 2
576 59 59 CYS C C 176.138 0.300 1
577 59 59 CYS CA C 57.750 0.300 1
578 59 59 CYS CB C 31.235 0.300 1
579 59 59 CYS N N 122.004 0.300 1
580 60 60 GLY H H 8.833 0.030 1
581 60 60 GLY HA2 H 3.797 0.030 2
582 60 60 GLY HA3 H 4.085 0.030 2
583 60 60 GLY CA C 47.976 0.300 1
584 60 60 GLY N N 108.163 0.300 1
585 61 61 SER H H 8.233 0.030 1
586 61 61 SER HA H 4.436 0.030 1
587 61 61 SER HB2 H 4.114 0.030 2
588 61 61 SER HB3 H 3.769 0.030 2
589 61 61 SER C C 176.050 0.300 1
590 61 61 SER CA C 62.348 0.300 1
591 61 61 SER CB C 63.788 0.300 1
592 62 62 ALA H H 8.543 0.030 1
593 62 62 ALA HA H 3.865 0.030 1
594 62 62 ALA HB H 1.528 0.030 1
595 62 62 ALA C C 179.713 0.300 1
596 62 62 ALA CA C 56.014 0.300 1
597 62 62 ALA CB C 16.719 0.300 1
598 62 62 ALA N N 132.215 0.300 1
599 63 63 ILE H H 7.803 0.030 1
600 63 63 ILE HA H 3.353 0.030 1
601 63 63 ILE HB H 2.016 0.030 1
602 63 63 ILE HG12 H 1.579 0.030 2
603 63 63 ILE HG13 H 1.047 0.030 2
604 63 63 ILE HG2 H 1.046 0.030 1
605 63 63 ILE HD1 H 0.867 0.030 1
606 63 63 ILE C C 178.098 0.300 1
607 63 63 ILE CA C 66.027 0.300 1
608 63 63 ILE CB C 37.794 0.300 1
609 63 63 ILE CG1 C 29.398 0.300 1
610 63 63 ILE CG2 C 17.569 0.300 1
611 63 63 ILE CD1 C 13.262 0.300 1
612 63 63 ILE N N 121.958 0.300 1
613 64 64 ALA H H 8.108 0.030 1
614 64 64 ALA HA H 4.053 0.030 1
615 64 64 ALA HB H 1.453 0.030 1
616 64 64 ALA CA C 55.256 0.300 1
617 64 64 ALA CB C 18.572 0.300 1
618 64 64 ALA N N 121.776 0.300 1
619 65 65 SER H H 8.018 0.030 1
620 65 65 SER HA H 3.818 0.030 1
621 65 65 SER HB2 H 3.316 0.030 2
622 65 65 SER HB3 H 3.665 0.030 2
623 65 65 SER CA C 62.619 0.300 1
624 65 65 SER CB C 63.220 0.300 1
625 65 65 SER N N 114.538 0.300 1
626 66 66 SER H H 7.811 0.030 1
627 66 66 SER HA H 3.627 0.030 1
628 66 66 SER HB2 H 3.090 0.030 2
629 66 66 SER HB3 H 3.355 0.030 2
630 66 66 SER CA C 61.463 0.300 1
631 66 66 SER CB C 62.875 0.300 1
632 66 66 SER N N 117.105 0.300 1
633 67 67 SER H H 7.693 0.030 1
634 67 67 SER HA H 3.757 0.030 1
635 67 67 SER HB2 H 3.847 0.030 1
636 67 67 SER HB3 H 3.847 0.030 1
637 67 67 SER C C 176.677 0.300 1
638 67 67 SER CA C 61.109 0.300 1
639 67 67 SER CB C 62.645 0.300 1
640 67 67 SER N N 117.939 0.300 1
641 68 68 LEU H H 7.439 0.030 1
642 68 68 LEU HA H 3.891 0.030 1
643 68 68 LEU HB2 H 1.295 0.030 2
644 68 68 LEU HB3 H 1.337 0.030 2
645 68 68 LEU HG H 0.474 0.030 1
646 68 68 LEU HD1 H 0.301 0.030 1
647 68 68 LEU HD2 H 0.460 0.030 1
648 68 68 LEU C C 177.843 0.300 1
649 68 68 LEU CA C 57.593 0.300 1
650 68 68 LEU CB C 42.125 0.300 1
651 68 68 LEU CG C 26.291 0.300 1
652 68 68 LEU CD1 C 26.270 0.300 2
653 68 68 LEU CD2 C 23.362 0.300 2
654 68 68 LEU N N 121.131 0.300 1
655 69 69 ALA H H 7.883 0.030 1
656 69 69 ALA HA H 3.691 0.030 1
657 69 69 ALA HB H 1.284 0.030 1
658 69 69 ALA C C 178.169 0.300 1
659 69 69 ALA CA C 55.818 0.300 1
660 69 69 ALA CB C 18.372 0.300 1
661 69 69 ALA N N 118.550 0.300 1
662 70 70 THR H H 7.505 0.030 1
663 70 70 THR HA H 3.687 0.030 1
664 70 70 THR HB H 4.212 0.030 1
665 70 70 THR HG2 H 1.251 0.030 1
666 70 70 THR C C 175.205 0.300 1
667 70 70 THR CA C 66.808 0.300 1
668 70 70 THR CB C 68.386 0.300 1
669 70 70 THR CG2 C 22.836 0.300 1
670 70 70 THR N N 109.040 0.300 1
671 71 71 GLU H H 7.462 0.030 1
672 71 71 GLU HA H 4.176 0.030 1
673 71 71 GLU HB2 H 2.179 0.030 1
674 71 71 GLU HB3 H 2.179 0.030 1
675 71 71 GLU HG2 H 2.429 0.030 1
676 71 71 GLU HG3 H 2.429 0.030 1
677 71 71 GLU C C 179.737 0.300 1
678 71 71 GLU CA C 58.638 0.300 1
679 71 71 GLU CB C 29.529 0.300 1
680 71 71 GLU CG C 35.961 0.300 1
681 71 71 GLU N N 118.584 0.300 1
682 72 72 TRP H H 8.673 0.030 1
683 72 72 TRP HA H 4.574 0.030 1
684 72 72 TRP HB2 H 3.310 0.030 2
685 72 72 TRP HB3 H 3.116 0.030 2
686 72 72 TRP HD1 H 7.106 0.030 1
687 72 72 TRP HE1 H 10.271 0.030 1
688 72 72 TRP HE3 H 7.250 0.030 1
689 72 72 TRP HZ2 H 7.367 0.030 1
690 72 72 TRP HZ3 H 6.846 0.030 1
691 72 72 TRP HH2 H 7.070 0.030 1
692 72 72 TRP C C 178.245 0.300 1
693 72 72 TRP CA C 58.672 0.300 1
694 72 72 TRP CB C 29.705 0.300 1
695 72 72 TRP CD1 C 124.552 0.300 1
696 72 72 TRP CE3 C 119.426 0.300 1
697 72 72 TRP CZ2 C 114.773 0.300 1
698 72 72 TRP CZ3 C 121.047 0.300 1
699 72 72 TRP CH2 C 124.125 0.300 1
700 72 72 TRP N N 118.600 0.300 1
701 72 72 TRP NE1 N 128.907 0.300 1
702 73 73 VAL H H 7.876 0.030 1
703 73 73 VAL HA H 3.955 0.030 1
704 73 73 VAL HB H 2.335 0.030 1
705 73 73 VAL HG1 H 1.121 0.030 1
706 73 73 VAL HG2 H 1.059 0.030 1
707 73 73 VAL C C 175.563 0.300 1
708 73 73 VAL CA C 63.998 0.300 1
709 73 73 VAL CB C 31.844 0.300 1
710 73 73 VAL CG1 C 22.288 0.300 2
711 73 73 VAL CG2 C 20.440 0.300 2
712 73 73 VAL N N 110.114 0.300 1
713 74 74 LYS H H 6.782 0.030 1
714 74 74 LYS HA H 3.640 0.030 1
715 74 74 LYS HB2 H 1.855 0.030 1
716 74 74 LYS HB3 H 1.855 0.030 1
717 74 74 LYS HG2 H 1.863 0.030 2
718 74 74 LYS HG3 H 1.097 0.030 2
719 74 74 LYS HD2 H 1.857 0.030 1
720 74 74 LYS HD3 H 1.857 0.030 1
721 74 74 LYS HE2 H 3.115 0.030 2
722 74 74 LYS HE3 H 3.072 0.030 2
723 74 74 LYS C C 177.397 0.300 1
724 74 74 LYS CA C 59.266 0.300 1
725 74 74 LYS CB C 32.290 0.300 1
726 74 74 LYS CG C 26.352 0.300 1
727 74 74 LYS CD C 30.174 0.300 1
728 74 74 LYS CE C 42.262 0.300 1
729 74 74 LYS N N 118.340 0.300 1
730 75 75 GLY H H 9.014 0.030 1
731 75 75 GLY HA2 H 4.302 0.030 2
732 75 75 GLY HA3 H 3.591 0.030 2
733 75 75 GLY C C 174.249 0.300 1
734 75 75 GLY CA C 45.314 0.300 1
735 75 75 GLY N N 112.403 0.300 1
736 76 76 LYS H H 7.710 0.030 1
737 76 76 LYS HA H 4.630 0.030 1
738 76 76 LYS HB2 H 2.011 0.030 1
739 76 76 LYS HB3 H 2.011 0.030 1
740 76 76 LYS HG2 H 1.272 0.030 2
741 76 76 LYS HG3 H 1.323 0.030 2
742 76 76 LYS HD2 H 1.416 0.030 2
743 76 76 LYS HD3 H 1.268 0.030 2
744 76 76 LYS HE2 H 2.760 0.030 2
745 76 76 LYS HE3 H 2.555 0.030 2
746 76 76 LYS C C 176.950 0.300 1
747 76 76 LYS CA C 54.981 0.300 1
748 76 76 LYS CB C 34.178 0.300 1
749 76 76 LYS CG C 26.083 0.300 1
750 76 76 LYS CD C 28.505 0.300 1
751 76 76 LYS CE C 42.384 0.300 1
752 76 76 LYS N N 120.291 0.300 1
753 77 77 THR H H 8.770 0.030 1
754 77 77 THR HA H 5.113 0.030 1
755 77 77 THR HB H 4.768 0.030 1
756 77 77 THR HG2 H 1.289 0.030 1
757 77 77 THR C C 176.335 0.300 1
758 77 77 THR CA C 60.955 0.300 1
759 77 77 THR CB C 71.075 0.300 1
760 77 77 THR CG2 C 22.221 0.300 1
761 77 77 THR N N 110.158 0.300 1
762 78 78 VAL H H 8.290 0.030 1
763 78 78 VAL HA H 3.563 0.030 1
764 78 78 VAL HB H 2.210 0.030 1
765 78 78 VAL HG1 H 0.998 0.030 1
766 78 78 VAL HG2 H 0.961 0.030 1
767 78 78 VAL C C 177.264 0.300 1
768 78 78 VAL CA C 66.982 0.300 1
769 78 78 VAL CB C 31.799 0.300 1
770 78 78 VAL CG1 C 21.723 0.300 2
771 78 78 VAL CG2 C 21.664 0.300 2
772 78 78 VAL N N 118.189 0.300 1
773 79 79 GLU H H 8.129 0.030 1
774 79 79 GLU HA H 4.040 0.030 1
775 79 79 GLU HB2 H 2.024 0.030 2
776 79 79 GLU HB3 H 1.978 0.030 2
777 79 79 GLU HG2 H 2.384 0.030 2
778 79 79 GLU HG3 H 2.311 0.030 2
779 79 79 GLU C C 179.821 0.300 1
780 79 79 GLU CA C 59.910 0.300 1
781 79 79 GLU CB C 29.278 0.300 1
782 79 79 GLU CG C 37.023 0.300 1
783 79 79 GLU N N 115.777 0.300 1
784 80 80 GLU H H 7.854 0.030 1
785 80 80 GLU HA H 4.057 0.030 1
786 80 80 GLU HB2 H 2.363 0.030 2
787 80 80 GLU HB3 H 1.908 0.030 2
788 80 80 GLU HG2 H 2.247 0.030 2
789 80 80 GLU HG3 H 2.382 0.030 2
790 80 80 GLU C C 180.802 0.300 1
791 80 80 GLU CA C 58.537 0.300 1
792 80 80 GLU CB C 30.579 0.300 1
793 80 80 GLU CG C 37.011 0.300 1
794 80 80 GLU N N 119.639 0.300 1
795 81 81 ALA H H 8.960 0.030 1
796 81 81 ALA HA H 4.053 0.030 1
797 81 81 ALA HB H 1.435 0.030 1
798 81 81 ALA C C 178.326 0.300 1
799 81 81 ALA CA C 54.946 0.300 1
800 81 81 ALA CB C 18.530 0.300 1
801 81 81 ALA N N 124.313 0.300 1
802 82 82 LEU H H 7.444 0.030 1
803 82 82 LEU HA H 4.054 0.030 1
804 82 82 LEU HB2 H 1.936 0.030 2
805 82 82 LEU HB3 H 1.697 0.030 2
806 82 82 LEU HG H 1.949 0.030 1
807 82 82 LEU HD1 H 0.973 0.030 1
808 82 82 LEU HD2 H 0.973 0.030 1
809 82 82 LEU C C 177.324 0.300 1
810 82 82 LEU CA C 56.531 0.300 1
811 82 82 LEU CB C 42.455 0.300 1
812 82 82 LEU CG C 26.641 0.300 1
813 82 82 LEU CD1 C 24.182 0.300 2
814 82 82 LEU CD2 C 25.640 0.300 2
815 82 82 LEU N N 115.692 0.300 1
816 83 83 THR H H 7.708 0.030 1
817 83 83 THR HA H 4.370 0.030 1
818 83 83 THR HB H 4.480 0.030 1
819 83 83 THR HG2 H 1.354 0.030 1
820 83 83 THR C C 174.699 0.300 1
821 83 83 THR CA C 62.396 0.300 1
822 83 83 THR CB C 70.086 0.300 1
823 83 83 THR CG2 C 21.301 0.300 1
824 83 83 THR N N 107.840 0.300 1
825 84 84 ILE H H 7.096 0.030 1
826 84 84 ILE HA H 3.883 0.030 1
827 84 84 ILE HB H 1.896 0.030 1
828 84 84 ILE HG12 H 1.046 0.030 2
829 84 84 ILE HG13 H 1.519 0.030 2
830 84 84 ILE HG2 H 0.978 0.030 1
831 84 84 ILE HD1 H 0.778 0.030 1
832 84 84 ILE C C 174.816 0.300 1
833 84 84 ILE CA C 62.396 0.300 1
834 84 84 ILE CB C 37.720 0.300 1
835 84 84 ILE CG1 C 28.294 0.300 1
836 84 84 ILE CG2 C 17.168 0.300 1
837 84 84 ILE CD1 C 14.325 0.300 1
838 84 84 ILE N N 123.003 0.300 1
839 85 85 LYS H H 8.513 0.030 1
840 85 85 LYS HA H 4.832 0.030 1
841 85 85 LYS HB2 H 1.940 0.030 2
842 85 85 LYS HB3 H 1.795 0.030 2
843 85 85 LYS HG2 H 1.625 0.030 2
844 85 85 LYS HG3 H 1.558 0.030 2
845 85 85 LYS HD2 H 1.752 0.030 2
846 85 85 LYS HD3 H 1.694 0.030 2
847 85 85 LYS HE2 H 3.079 0.030 1
848 85 85 LYS HE3 H 3.079 0.030 1
849 85 85 LYS CA C 53.882 0.300 1
850 85 85 LYS CB C 35.697 0.300 1
851 85 85 LYS CG C 24.147 0.300 1
852 85 85 LYS CD C 28.549 0.300 1
853 85 85 LYS CE C 41.815 0.300 1
854 85 85 LYS N N 125.323 0.300 1
855 86 86 ASN H H 9.935 0.030 1
856 86 86 ASN HA H 4.105 0.030 1
857 86 86 ASN HB2 H 2.545 0.030 2
858 86 86 ASN HB3 H 3.090 0.030 2
859 86 86 ASN HD21 H 7.104 0.030 2
860 86 86 ASN HD22 H 8.098 0.030 2
861 86 86 ASN CA C 57.027 0.300 1
862 86 86 ASN CB C 38.516 0.300 1
863 86 86 ASN N N 121.825 0.300 1
864 86 86 ASN ND2 N 115.978 0.300 1
865 87 87 THR H H 7.442 0.030 1
866 87 87 THR HA H 3.981 0.030 1
867 87 87 THR HB H 4.209 0.030 1
868 87 87 THR HG2 H 1.279 0.030 1
869 87 87 THR CA C 64.474 0.300 1
870 87 87 THR CB C 68.009 0.300 1
871 87 87 THR CG2 C 22.731 0.300 1
872 87 87 THR N N 109.854 0.300 1
873 88 88 ASP H H 7.352 0.030 1
874 88 88 ASP HA H 4.641 0.030 1
875 88 88 ASP HB2 H 2.916 0.030 2
876 88 88 ASP HB3 H 3.085 0.030 2
877 88 88 ASP CA C 57.490 0.300 1
878 88 88 ASP CB C 41.063 0.300 1
879 88 88 ASP N N 122.265 0.300 1
880 89 89 ILE H H 7.335 0.030 1
881 89 89 ILE HA H 3.508 0.030 1
882 89 89 ILE HB H 1.871 0.030 1
883 89 89 ILE HG12 H 1.656 0.030 2
884 89 89 ILE HG13 H 0.776 0.030 2
885 89 89 ILE HG2 H 0.676 0.030 1
886 89 89 ILE HD1 H 0.638 0.030 1
887 89 89 ILE CA C 64.499 0.300 1
888 89 89 ILE CB C 38.462 0.300 1
889 89 89 ILE CG1 C 28.380 0.300 1
890 89 89 ILE CG2 C 16.765 0.300 1
891 89 89 ILE CD1 C 12.925 0.300 1
892 89 89 ILE N N 121.339 0.300 1
893 90 90 ALA H H 8.283 0.030 1
894 90 90 ALA HA H 3.763 0.030 1
895 90 90 ALA HB H 1.473 0.030 1
896 90 90 ALA C C 179.813 0.300 1
897 90 90 ALA CA C 55.396 0.300 1
898 90 90 ALA CB C 18.635 0.300 1
899 90 90 ALA N N 119.339 0.300 1
900 91 91 LYS H H 7.773 0.030 1
901 91 91 LYS HA H 4.144 0.030 1
902 91 91 LYS HB2 H 2.012 0.030 2
903 91 91 LYS HB3 H 2.046 0.030 2
904 91 91 LYS HG2 H 1.605 0.030 2
905 91 91 LYS HG3 H 1.494 0.030 2
906 91 91 LYS HD2 H 1.770 0.030 1
907 91 91 LYS HD3 H 1.770 0.030 1
908 91 91 LYS HE2 H 3.042 0.030 1
909 91 91 LYS HE3 H 3.042 0.030 1
910 91 91 LYS C C 179.677 0.300 1
911 91 91 LYS CA C 59.048 0.300 1
912 91 91 LYS CB C 32.582 0.300 1
913 91 91 LYS CG C 24.909 0.300 1
914 91 91 LYS CD C 29.428 0.300 1
915 91 91 LYS CE C 42.208 0.300 1
916 91 91 LYS N N 116.627 0.300 1
917 92 92 GLU H H 7.697 0.030 1
918 92 92 GLU HA H 4.181 0.030 1
919 92 92 GLU HB2 H 1.909 0.030 2
920 92 92 GLU HB3 H 2.347 0.030 2
921 92 92 GLU HG2 H 2.459 0.030 2
922 92 92 GLU HG3 H 2.215 0.030 2
923 92 92 GLU C C 177.988 0.300 1
924 92 92 GLU CA C 58.852 0.300 1
925 92 92 GLU CB C 29.398 0.300 1
926 92 92 GLU CG C 35.173 0.300 1
927 92 92 GLU N N 120.403 0.300 1
928 93 93 LEU H H 7.429 0.030 1
929 93 93 LEU HA H 4.298 0.030 1
930 93 93 LEU HB2 H 1.535 0.030 2
931 93 93 LEU HB3 H 1.491 0.030 2
932 93 93 LEU HG H 1.557 0.030 1
933 93 93 LEU HD1 H 0.741 0.030 1
934 93 93 LEU HD2 H 0.606 0.030 1
935 93 93 LEU C C 175.414 0.300 1
936 93 93 LEU CA C 54.110 0.300 1
937 93 93 LEU CB C 41.999 0.300 1
938 93 93 LEU CG C 26.449 0.300 1
939 93 93 LEU CD1 C 22.179 0.300 2
940 93 93 LEU CD2 C 26.493 0.300 2
941 93 93 LEU N N 113.680 0.300 1
942 94 94 CYS H H 7.866 0.030 1
943 94 94 CYS HA H 3.989 0.030 1
944 94 94 CYS HB2 H 3.085 0.030 2
945 94 94 CYS HB3 H 3.003 0.030 2
946 94 94 CYS C C 175.398 0.300 1
947 94 94 CYS CA C 59.388 0.300 1
948 94 94 CYS CB C 25.201 0.300 1
949 94 94 CYS N N 117.724 0.300 1
950 95 95 LEU H H 7.969 0.030 1
951 95 95 LEU HA H 4.385 0.030 1
952 95 95 LEU HB2 H 1.126 0.030 2
953 95 95 LEU HB3 H 1.565 0.030 2
954 95 95 LEU HG H 1.638 0.030 1
955 95 95 LEU HD1 H 0.760 0.030 1
956 95 95 LEU HD2 H 0.757 0.030 1
957 95 95 LEU C C 175.004 0.300 1
958 95 95 LEU CA C 53.024 0.300 1
959 95 95 LEU CB C 41.552 0.300 1
960 95 95 LEU CG C 26.641 0.300 1
961 95 95 LEU CD1 C 22.666 0.300 2
962 95 95 LEU CD2 C 25.591 0.300 2
963 95 95 LEU N N 117.924 0.300 1
964 96 96 PRO HA H 4.913 0.030 1
965 96 96 PRO HB2 H 2.406 0.030 2
966 96 96 PRO HB3 H 2.230 0.030 2
967 96 96 PRO HG2 H 2.225 0.030 2
968 96 96 PRO HG3 H 1.799 0.030 2
969 96 96 PRO HD2 H 4.017 0.030 2
970 96 96 PRO HD3 H 3.502 0.030 2
971 96 96 PRO CA C 61.356 0.300 1
972 96 96 PRO CB C 30.710 0.300 1
973 96 96 PRO CG C 27.048 0.300 1
974 96 96 PRO CD C 50.680 0.300 1
975 97 97 PRO HA H 4.207 0.030 1
976 97 97 PRO HB2 H 2.431 0.030 2
977 97 97 PRO HB3 H 2.023 0.030 2
978 97 97 PRO HG2 H 2.228 0.030 2
979 97 97 PRO HG3 H 2.086 0.030 2
980 97 97 PRO HD2 H 3.880 0.030 1
981 97 97 PRO HD3 H 3.880 0.030 1
982 97 97 PRO CA C 66.219 0.300 1
983 97 97 PRO CB C 32.023 0.300 1
984 97 97 PRO CG C 27.691 0.300 1
985 97 97 PRO CD C 50.232 0.300 1
986 98 98 VAL H H 8.035 0.030 1
987 98 98 VAL HA H 4.350 0.030 1
988 98 98 VAL HB H 2.435 0.030 1
989 98 98 VAL HG1 H 1.074 0.030 1
990 98 98 VAL HG2 H 1.115 0.030 1
991 98 98 VAL CA C 63.922 0.300 1
992 98 98 VAL CB C 31.616 0.300 1
993 98 98 VAL CG1 C 20.866 0.300 2
994 98 98 VAL CG2 C 20.603 0.300 2
995 98 98 VAL N N 112.774 0.300 1
996 99 99 LYS H H 8.235 0.030 1
997 99 99 LYS HA H 4.546 0.030 1
998 99 99 LYS HB2 H 2.184 0.030 2
999 99 99 LYS HB3 H 1.675 0.030 2
1000 99 99 LYS HG2 H 1.624 0.030 2
1001 99 99 LYS HG3 H 1.405 0.030 2
1002 99 99 LYS HD2 H 1.863 0.030 2
1003 99 99 LYS HD3 H 1.594 0.030 2
1004 99 99 LYS HE2 H 3.070 0.030 2
1005 99 99 LYS HE3 H 3.141 0.030 2
1006 99 99 LYS CA C 54.130 0.300 1
1007 99 99 LYS CB C 33.598 0.300 1
1008 99 99 LYS CG C 24.673 0.300 1
1009 99 99 LYS CD C 29.170 0.300 1
1010 99 99 LYS CE C 42.452 0.300 1
1011 99 99 LYS N N 117.431 0.300 1
1012 100 100 LEU H H 7.751 0.030 1
1013 100 100 LEU HA H 4.094 0.030 1
1014 100 100 LEU HB2 H 1.886 0.030 2
1015 100 100 LEU HB3 H 1.627 0.030 2
1016 100 100 LEU HG H 1.799 0.030 1
1017 100 100 LEU HD1 H 0.940 0.030 1
1018 100 100 LEU HD2 H 0.790 0.030 1
1019 100 100 LEU CA C 58.169 0.300 1
1020 100 100 LEU CB C 40.816 0.300 1
1021 100 100 LEU CG C 26.782 0.300 1
1022 100 100 LEU CD1 C 24.474 0.300 2
1023 100 100 LEU CD2 C 23.377 0.300 2
1024 100 100 LEU N N 123.983 0.300 1
1025 101 101 HIS HA H 4.424 0.030 1
1026 101 101 HIS HB2 H 3.269 0.030 1
1027 101 101 HIS HB3 H 3.269 0.030 1
1028 101 101 HIS HD2 H 6.968 0.030 1
1029 101 101 HIS HE1 H 8.192 0.030 1
1030 101 101 HIS C C 176.749 0.300 1
1031 101 101 HIS CA C 59.045 0.300 1
1032 101 101 HIS CB C 27.017 0.300 1
1033 101 101 HIS CD2 C 129.537 0.300 1
1034 101 101 HIS CE1 C 139.798 0.300 1
1035 102 102 CYS H H 7.573 0.030 1
1036 102 102 CYS HA H 3.686 0.030 1
1037 102 102 CYS HB2 H 2.630 0.030 2
1038 102 102 CYS HB3 H 2.516 0.030 2
1039 102 102 CYS C C 175.563 0.300 1
1040 102 102 CYS CA C 62.523 0.300 1
1041 102 102 CYS CB C 28.022 0.300 1
1042 102 102 CYS N N 120.699 0.300 1
1043 103 103 SER H H 7.289 0.030 1
1044 103 103 SER HA H 3.919 0.030 1
1045 103 103 SER HB2 H 3.475 0.030 1
1046 103 103 SER HB3 H 3.475 0.030 1
1047 103 103 SER C C 176.701 0.300 1
1048 103 103 SER CA C 60.769 0.300 1
1049 103 103 SER CB C 61.813 0.300 1
1050 103 103 SER N N 113.720 0.300 1
1051 104 104 MET H H 7.476 0.030 1
1052 104 104 MET HA H 4.208 0.030 1
1053 104 104 MET HB2 H 2.592 0.030 1
1054 104 104 MET HB3 H 2.592 0.030 1
1055 104 104 MET HG2 H 2.278 0.030 2
1056 104 104 MET HG3 H 1.999 0.030 2
1057 104 104 MET HE H 2.116 0.030 1
1058 104 104 MET C C 176.854 0.300 1
1059 104 104 MET CA C 58.530 0.300 1
1060 104 104 MET CB C 32.227 0.300 1
1061 104 104 MET CG C 32.448 0.300 1
1062 104 104 MET CE C 17.201 0.300 1
1063 104 104 MET N N 123.226 0.300 1
1064 105 105 LEU H H 7.704 0.030 1
1065 105 105 LEU HA H 4.219 0.030 1
1066 105 105 LEU HB2 H 1.956 0.030 2
1067 105 105 LEU HB3 H 1.728 0.030 2
1068 105 105 LEU HG H 1.729 0.030 1
1069 105 105 LEU HD1 H 0.841 0.030 1
1070 105 105 LEU HD2 H 0.828 0.030 1
1071 105 105 LEU C C 177.240 0.300 1
1072 105 105 LEU CA C 57.525 0.300 1
1073 105 105 LEU CB C 42.524 0.300 1
1074 105 105 LEU CG C 25.930 0.300 1
1075 105 105 LEU CD1 C 25.124 0.300 2
1076 105 105 LEU CD2 C 26.775 0.300 2
1077 105 105 LEU N N 119.390 0.300 1
1078 106 106 ALA H H 6.926 0.030 1
1079 106 106 ALA HA H 3.986 0.030 1
1080 106 106 ALA HB H 1.136 0.030 1
1081 106 106 ALA C C 178.458 0.300 1
1082 106 106 ALA CA C 54.981 0.300 1
1083 106 106 ALA CB C 18.394 0.300 1
1084 106 106 ALA N N 116.824 0.300 1
1085 107 107 GLU H H 7.491 0.030 1
1086 107 107 GLU HA H 3.770 0.030 1
1087 107 107 GLU HB2 H 2.257 0.030 2
1088 107 107 GLU HB3 H 1.816 0.030 2
1089 107 107 GLU HG2 H 2.564 0.030 2
1090 107 107 GLU HG3 H 2.313 0.030 2
1091 107 107 GLU C C 177.915 0.300 1
1092 107 107 GLU CA C 60.224 0.300 1
1093 107 107 GLU CB C 29.529 0.300 1
1094 107 107 GLU CG C 36.486 0.300 1
1095 107 107 GLU N N 117.145 0.300 1
1096 108 108 ASP H H 8.776 0.030 1
1097 108 108 ASP HA H 4.407 0.030 1
1098 108 108 ASP HB2 H 3.012 0.030 2
1099 108 108 ASP HB3 H 2.567 0.030 2
1100 108 108 ASP C C 179.668 0.300 1
1101 108 108 ASP CA C 57.435 0.300 1
1102 108 108 ASP CB C 39.549 0.300 1
1103 108 108 ASP N N 119.098 0.300 1
1104 109 109 ALA H H 8.817 0.030 1
1105 109 109 ALA HA H 3.843 0.030 1
1106 109 109 ALA HB H 1.514 0.030 1
1107 109 109 ALA C C 179.146 0.300 1
1108 109 109 ALA CA C 55.939 0.300 1
1109 109 109 ALA CB C 18.901 0.300 1
1110 109 109 ALA N N 124.596 0.300 1
1111 110 110 ILE H H 7.893 0.030 1
1112 110 110 ILE HA H 3.423 0.030 1
1113 110 110 ILE HB H 2.130 0.030 1
1114 110 110 ILE HG12 H 0.703 0.030 2
1115 110 110 ILE HG13 H 1.943 0.030 2
1116 110 110 ILE HG2 H 0.839 0.030 1
1117 110 110 ILE HD1 H 0.831 0.030 1
1118 110 110 ILE C C 178.028 0.300 1
1119 110 110 ILE CA C 66.150 0.300 1
1120 110 110 ILE CB C 38.208 0.300 1
1121 110 110 ILE CG1 C 28.873 0.300 1
1122 110 110 ILE CG2 C 17.931 0.300 1
1123 110 110 ILE CD1 C 13.749 0.300 1
1124 110 110 ILE N N 118.929 0.300 1
1125 111 111 LYS H H 8.252 0.030 1
1126 111 111 LYS HA H 3.862 0.030 1
1127 111 111 LYS HB2 H 1.982 0.030 2
1128 111 111 LYS HB3 H 1.868 0.030 2
1129 111 111 LYS HG2 H 1.875 0.030 2
1130 111 111 LYS HG3 H 1.479 0.030 2
1131 111 111 LYS HD2 H 1.810 0.030 2
1132 111 111 LYS HD3 H 1.851 0.030 2
1133 111 111 LYS HE2 H 3.129 0.030 2
1134 111 111 LYS HE3 H 3.087 0.030 2
1135 111 111 LYS C C 179.809 0.300 1
1136 111 111 LYS CA C 60.833 0.300 1
1137 111 111 LYS CB C 32.325 0.300 1
1138 111 111 LYS CG C 27.429 0.300 1
1139 111 111 LYS CD C 29.266 0.300 1
1140 111 111 LYS CE C 42.914 0.300 1
1141 111 111 LYS N N 117.352 0.300 1
1142 112 112 ALA H H 8.598 0.030 1
1143 112 112 ALA HA H 4.315 0.030 1
1144 112 112 ALA HB H 1.558 0.030 1
1145 112 112 ALA C C 180.400 0.300 1
1146 112 112 ALA CA C 54.964 0.300 1
1147 112 112 ALA CB C 18.427 0.300 1
1148 112 112 ALA N N 121.953 0.300 1
1149 113 113 ALA H H 8.631 0.030 1
1150 113 113 ALA HA H 3.920 0.030 1
1151 113 113 ALA HB H 1.412 0.030 1
1152 113 113 ALA C C 180.039 0.300 1
1153 113 113 ALA CA C 55.346 0.300 1
1154 113 113 ALA CB C 18.221 0.300 1
1155 113 113 ALA N N 124.113 0.300 1
1156 114 114 LEU H H 8.368 0.030 1
1157 114 114 LEU HA H 4.170 0.030 1
1158 114 114 LEU HB2 H 2.024 0.030 2
1159 114 114 LEU HB3 H 1.471 0.030 2
1160 114 114 LEU HG H 1.962 0.030 1
1161 114 114 LEU HD1 H 0.838 0.030 1
1162 114 114 LEU HD2 H 0.910 0.030 1
1163 114 114 LEU C C 179.326 0.300 1
1164 114 114 LEU CA C 57.715 0.300 1
1165 114 114 LEU CB C 41.337 0.300 1
1166 114 114 LEU CG C 26.904 0.300 1
1167 114 114 LEU CD1 C 23.229 0.300 2
1168 114 114 LEU CD2 C 26.894 0.300 2
1169 114 114 LEU N N 117.315 0.300 1
1170 115 115 ALA H H 8.330 0.030 1
1171 115 115 ALA HA H 4.199 0.030 1
1172 115 115 ALA HB H 1.616 0.030 1
1173 115 115 ALA C C 180.255 0.300 1
1174 115 115 ALA CA C 55.295 0.300 1
1175 115 115 ALA CB C 18.036 0.300 1
1176 115 115 ALA N N 122.955 0.300 1
1177 116 116 ASP H H 7.885 0.030 1
1178 116 116 ASP HA H 4.508 0.030 1
1179 116 116 ASP HB2 H 2.992 0.030 1
1180 116 116 ASP HB3 H 2.992 0.030 1
1181 116 116 ASP C C 177.541 0.300 1
1182 116 116 ASP CA C 57.908 0.300 1
1183 116 116 ASP CB C 43.624 0.300 1
1184 116 116 ASP N N 119.660 0.300 1
1185 117 117 TYR H H 8.044 0.030 1
1186 117 117 TYR HA H 4.076 0.030 1
1187 117 117 TYR HB2 H 3.189 0.030 2
1188 117 117 TYR HB3 H 2.954 0.030 2
1189 117 117 TYR HD1 H 6.860 0.030 1
1190 117 117 TYR HD2 H 6.860 0.030 1
1191 117 117 TYR HE1 H 6.807 0.030 1
1192 117 117 TYR HE2 H 6.807 0.030 1
1193 117 117 TYR C C 177.300 0.300 1
1194 117 117 TYR CA C 61.670 0.300 1
1195 117 117 TYR CB C 38.296 0.300 1
1196 117 117 TYR CD1 C 132.545 0.300 1
1197 117 117 TYR CD2 C 132.545 0.300 1
1198 117 117 TYR CE1 C 118.480 0.300 1
1199 117 117 TYR CE2 C 118.480 0.300 1
1200 117 117 TYR N N 117.912 0.300 1
1201 118 118 LYS H H 8.495 0.030 1
1202 118 118 LYS HA H 3.588 0.030 1
1203 118 118 LYS HB2 H 1.913 0.030 2
1204 118 118 LYS HB3 H 2.016 0.030 2
1205 118 118 LYS HG2 H 1.769 0.030 2
1206 118 118 LYS HG3 H 1.517 0.030 2
1207 118 118 LYS HD2 H 1.737 0.030 1
1208 118 118 LYS HD3 H 1.737 0.030 1
1209 118 118 LYS HE2 H 2.989 0.030 1
1210 118 118 LYS HE3 H 2.989 0.030 1
1211 118 118 LYS C C 179.761 0.300 1
1212 118 118 LYS CA C 60.119 0.300 1
1213 118 118 LYS CB C 32.417 0.300 1
1214 118 118 LYS CG C 25.722 0.300 1
1215 118 118 LYS CD C 29.398 0.300 1
1216 118 118 LYS CE C 42.044 0.300 1
1217 118 118 LYS N N 119.680 0.300 1
1218 119 119 LEU H H 8.046 0.030 1
1219 119 119 LEU HA H 4.138 0.030 1
1220 119 119 LEU HB2 H 1.922 0.030 2
1221 119 119 LEU HB3 H 1.833 0.030 2
1222 119 119 LEU HG H 1.793 0.030 1
1223 119 119 LEU HD1 H 0.997 0.030 1
1224 119 119 LEU HD2 H 0.969 0.030 1
1225 119 119 LEU C C 180.063 0.300 1
1226 119 119 LEU CA C 57.882 0.300 1
1227 119 119 LEU CB C 42.002 0.300 1
1228 119 119 LEU CG C 27.050 0.300 1
1229 119 119 LEU CD1 C 24.671 0.300 2
1230 119 119 LEU CD2 C 24.358 0.300 2
1231 119 119 LEU N N 120.330 0.300 1
1232 120 120 LYS H H 7.692 0.030 1
1233 120 120 LYS HA H 4.097 0.030 1
1234 120 120 LYS HB2 H 2.026 0.030 2
1235 120 120 LYS HB3 H 1.864 0.030 2
1236 120 120 LYS HG2 H 1.866 0.030 2
1237 120 120 LYS HG3 H 1.445 0.030 2
1238 120 120 LYS HD2 H 1.835 0.030 1
1239 120 120 LYS HD3 H 1.835 0.030 1
1240 120 120 LYS HE2 H 3.226 0.030 2
1241 120 120 LYS HE3 H 3.056 0.030 2
1242 120 120 LYS C C 178.554 0.300 1
1243 120 120 LYS CA C 58.830 0.300 1
1244 120 120 LYS CB C 33.107 0.300 1
1245 120 120 LYS CG C 26.047 0.300 1
1246 120 120 LYS CD C 30.315 0.300 1
1247 120 120 LYS CE C 42.860 0.300 1
1248 120 120 LYS N N 118.103 0.300 1
1249 121 121 GLN H H 7.594 0.030 1
1250 121 121 GLN HA H 4.017 0.030 1
1251 121 121 GLN HB2 H 2.194 0.030 2
1252 121 121 GLN HB3 H 1.922 0.030 2
1253 121 121 GLN HG2 H 2.084 0.030 2
1254 121 121 GLN HG3 H 1.965 0.030 2
1255 121 121 GLN HE21 H 6.998 0.030 2
1256 121 121 GLN HE22 H 6.759 0.030 2
1257 121 121 GLN C C 177.300 0.300 1
1258 121 121 GLN CA C 55.712 0.300 1
1259 121 121 GLN CB C 28.124 0.300 1
1260 121 121 GLN CG C 32.810 0.300 1
1261 121 121 GLN N N 115.683 0.300 1
1262 121 121 GLN NE2 N 117.959 0.300 1
1263 122 122 GLU H H 7.768 0.030 1
1264 122 122 GLU HA H 4.258 0.030 1
1265 122 122 GLU HB2 H 2.125 0.030 2
1266 122 122 GLU HB3 H 2.047 0.030 2
1267 122 122 GLU HG2 H 2.430 0.030 2
1268 122 122 GLU HG3 H 2.283 0.030 2
1269 122 122 GLU C C 176.854 0.300 1
1270 122 122 GLU CA C 56.962 0.300 1
1271 122 122 GLU CB C 30.276 0.300 1
1272 122 122 GLU CG C 36.364 0.300 1
1273 122 122 GLU N N 118.874 0.300 1
1274 123 123 SER H H 8.043 0.030 1
1275 123 123 SER HA H 4.466 0.030 1
1276 123 123 SER HB2 H 3.937 0.030 1
1277 123 123 SER HB3 H 3.937 0.030 1
1278 123 123 SER C C 174.767 0.300 1
1279 123 123 SER CA C 58.581 0.300 1
1280 123 123 SER CB C 63.748 0.300 1
1281 123 123 SER N N 115.935 0.300 1
1282 124 124 LYS H H 8.347 0.030 1
1283 124 124 LYS HA H 4.444 0.030 1
1284 124 124 LYS HB2 H 1.941 0.030 2
1285 124 124 LYS HB3 H 1.812 0.030 2
1286 124 124 LYS HG2 H 1.495 0.030 1
1287 124 124 LYS HG3 H 1.495 0.030 1
1288 124 124 LYS HD2 H 1.711 0.030 1
1289 124 124 LYS HD3 H 1.711 0.030 1
1290 124 124 LYS HE2 H 3.035 0.030 1
1291 124 124 LYS HE3 H 3.035 0.030 1
1292 124 124 LYS C C 176.649 0.300 1
1293 124 124 LYS CA C 56.357 0.300 1
1294 124 124 LYS CB C 32.983 0.300 1
1295 124 124 LYS CG C 24.677 0.300 1
1296 124 124 LYS CD C 29.038 0.300 1
1297 124 124 LYS CE C 42.208 0.300 1
1298 124 124 LYS N N 123.512 0.300 1
1299 125 125 SER H H 8.315 0.030 1
1300 125 125 SER HA H 4.527 0.030 1
1301 125 125 SER HB2 H 3.899 0.030 1
1302 125 125 SER HB3 H 3.899 0.030 1
1303 125 125 SER C C 174.525 0.300 1
1304 125 125 SER CA C 58.325 0.300 1
1305 125 125 SER CB C 64.197 0.300 1
1306 125 125 SER N N 116.612 0.300 1
1307 126 126 GLY H H 8.262 0.030 1
1308 126 126 GLY HA2 H 4.200 0.030 2
1309 126 126 GLY HA3 H 4.141 0.030 2
1310 126 126 GLY C C 171.843 0.300 1
1311 126 126 GLY CA C 44.730 0.300 1
1312 126 126 GLY N N 110.748 0.300 1
1313 127 127 PRO HA H 4.515 0.030 1
1314 127 127 PRO HB2 H 2.334 0.030 2
1315 127 127 PRO HB3 H 1.987 0.030 2
1316 127 127 PRO HG2 H 2.049 0.030 1
1317 127 127 PRO HG3 H 2.049 0.030 1
1318 127 127 PRO HD2 H 3.670 0.030 1
1319 127 127 PRO HD3 H 3.670 0.030 1
1320 127 127 PRO C C 177.473 0.300 1
1321 127 127 PRO CA C 63.322 0.300 1
1322 127 127 PRO CB C 32.347 0.300 1
1323 127 127 PRO CG C 27.227 0.300 1
1324 127 127 PRO CD C 49.863 0.300 1
1325 128 128 SER H H 8.551 0.030 1
1326 128 128 SER HA H 4.539 0.030 1
1327 128 128 SER HB2 H 3.934 0.030 1
1328 128 128 SER HB3 H 3.934 0.030 1
1329 128 128 SER C C 174.675 0.300 1
1330 128 128 SER CA C 58.394 0.300 1
1331 128 128 SER CB C 63.855 0.300 1
1332 128 128 SER N N 116.407 0.300 1
1333 129 129 SER H H 8.344 0.030 1
1334 129 129 SER CA C 58.356 0.300 1
1335 129 129 SER CB C 64.100 0.300 1
1336 129 129 SER N N 117.817 0.300 1
stop_
save_