data_17948
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR structure of Hsp12 in the presence of DPC
;
_BMRB_accession_number 17948
_BMRB_flat_file_name bmr17948.str
_Entry_type original
_Submission_date 2011-09-20
_Accession_date 2011-09-20
_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 Singarapu Kiran . .
2 Markley John . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 471
"13C chemical shifts" 223
"15N chemical shifts" 102
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2014-02-26 update BMRB 'update entry citation'
2011-10-28 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_citations
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Structural characterization of Hsp12, the heat shock protein from Saccharomyces
cerevisiae, in aqueous solution where it is intrinsically disordered and in
detergent micelles where it is locally -helical.
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 21998307
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Singarapu Kiran K. .
2 Tonelli Marco . .
3 Chow Darius C. .
4 Frederick Ronnie O. .
5 Westler William M. .
6 Markley John L. .
stop_
_Journal_abbreviation 'J. Biol. Chem.'
_Journal_name_full 'The Journal of biological chemistry'
_Journal_volume 286
_Journal_issue 50
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 43447
_Page_last 43453
_Year 2011
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name Hsp12
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
Hsp12 $Hsp12
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_Hsp12
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Hsp12
_Molecular_mass 11712.830
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 109
_Mol_residue_sequence
;
MSDAGRKGFGEKASEALKPD
SQKSYAEQGKEYITDKADKV
AGKVQPEDNKGVFQGVHDSA
EKGKDNAEGQGESLADQARD
YMGAAKSKLNDAVEYVSGRV
HGEEDPTKK
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 SER 3 ASP 4 ALA 5 GLY
6 ARG 7 LYS 8 GLY 9 PHE 10 GLY
11 GLU 12 LYS 13 ALA 14 SER 15 GLU
16 ALA 17 LEU 18 LYS 19 PRO 20 ASP
21 SER 22 GLN 23 LYS 24 SER 25 TYR
26 ALA 27 GLU 28 GLN 29 GLY 30 LYS
31 GLU 32 TYR 33 ILE 34 THR 35 ASP
36 LYS 37 ALA 38 ASP 39 LYS 40 VAL
41 ALA 42 GLY 43 LYS 44 VAL 45 GLN
46 PRO 47 GLU 48 ASP 49 ASN 50 LYS
51 GLY 52 VAL 53 PHE 54 GLN 55 GLY
56 VAL 57 HIS 58 ASP 59 SER 60 ALA
61 GLU 62 LYS 63 GLY 64 LYS 65 ASP
66 ASN 67 ALA 68 GLU 69 GLY 70 GLN
71 GLY 72 GLU 73 SER 74 LEU 75 ALA
76 ASP 77 GLN 78 ALA 79 ARG 80 ASP
81 TYR 82 MET 83 GLY 84 ALA 85 ALA
86 LYS 87 SER 88 LYS 89 LEU 90 ASN
91 ASP 92 ALA 93 VAL 94 GLU 95 TYR
96 VAL 97 SER 98 GLY 99 ARG 100 VAL
101 HIS 102 GLY 103 GLU 104 GLU 105 ASP
106 PRO 107 THR 108 LYS 109 LYS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-07-15
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
BMRB 17482 entity 100.00 109 100.00 100.00 8.02e-70
BMRB 17483 hsp12 100.00 109 100.00 100.00 8.02e-70
BMRB 18523 HSP12_SDS 100.00 109 100.00 100.00 8.02e-70
PDB 2L9Q "Structural Characterization Of Small Heat Shock Protein (Hsp12)" 100.00 109 100.00 100.00 8.02e-70
PDB 2LJL "Nmr Structure Of Hsp12 In The Presence Of Dpc" 100.00 109 100.00 100.00 8.02e-70
PDB 4AXP "Nmr Structure Of Hsp12, A Protein Induced By And Required For Dietary Restriction-Induced Lifespan Extension In Yeast" 99.08 109 100.00 100.00 9.65e-69
DBJ BAA09224 "12KD heat shock protein [Saccharomyces cerevisiae]" 100.00 109 100.00 100.00 8.02e-70
DBJ BAA14033 "Sc-Hsp12p [Saccharomyces pastorianus]" 100.00 109 100.00 100.00 8.02e-70
DBJ GAA23069 "K7_Hsp12p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 109 100.00 100.00 8.02e-70
EMBL CAA39306 "hsp12 [Saccharomyces cerevisiae]" 100.00 109 100.00 100.00 8.02e-70
EMBL CAA86349 "hsp12, glp1 [Saccharomyces cerevisiae]" 100.00 109 100.00 100.00 8.02e-70
EMBL CAY79436 "Hsp12p [Saccharomyces cerevisiae EC1118]" 100.00 109 99.08 99.08 1.20e-68
GB AAA34647 "15 kD glucose and lipid regulated protein [Saccharomyces cerevisiae]" 100.00 109 100.00 100.00 8.02e-70
GB AAL06077 "12 kDa heat shock protein [Saccharomyces cerevisiae]" 100.00 109 99.08 99.08 1.20e-68
GB AAS56790 "YFL014W [Saccharomyces cerevisiae]" 100.00 109 100.00 100.00 8.02e-70
GB AHY75775 "Hsp12p [Saccharomyces cerevisiae YJM993]" 100.00 109 98.17 98.17 1.59e-67
GB AJP38487 "Hsp12p [Saccharomyces cerevisiae YJM1078]" 100.00 109 99.08 99.08 1.20e-68
REF NP_116640 "lipid-binding protein HSP12 [Saccharomyces cerevisiae S288c]" 100.00 109 100.00 100.00 8.02e-70
SP P22943 "RecName: Full=12 kDa heat shock protein; AltName: Full=Glucose and lipid-regulated protein" 100.00 109 100.00 100.00 8.02e-70
TPG DAA12425 "TPA: lipid-binding protein HSP12 [Saccharomyces cerevisiae S288c]" 100.00 109 100.00 100.00 8.02e-70
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$Hsp12 yeast 4932 Eukaryota Fungi Saccharomyces cerevisiae
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
$Hsp12 'recombinant technology' . Escherichia coli . pvp68k
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '200 mM DPC added'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Hsp12 0.7 mM '[U-13C; U-15N]'
DPC 200 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CYANA
_Saveframe_category software
_Name CYANA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_PINE
_Saveframe_category software
_Name PINE
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bahrami, Markley, Assadi, and Eghbalnia' . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_VNMR
_Saveframe_category software
_Name VNMR
_Version .
loop_
_Vendor
_Address
_Electronic_address
Varian . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_XEASY
_Saveframe_category software
_Name XEASY
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bartels et al.' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_3D_HNCACB_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HBHA(CO)NH_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aliphatic_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aliphatic'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 100 . mM
pH 6.9 . pH
pressure 1 . atm
temperature 273 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D HNCACB'
'3D CBCA(CO)NH'
'3D HBHA(CO)NH'
'3D 1H-13C NOESY aliphatic'
'3D 1H-15N NOESY'
'2D 1H-13C HSQC'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name Hsp12
_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 3 3 ASP H H 8.330 0.000 1
2 3 3 ASP HA H 4.610 0.000 1
3 4 4 ALA H H 8.180 0.001 1
4 4 4 ALA HA H 4.260 0.000 1
5 4 4 ALA HB H 1.403 0.000 1
6 4 4 ALA CA C 53.000 0.000 1
7 4 4 ALA CB C 18.965 0.000 1
8 4 4 ALA N N 124.218 0.000 1
9 5 5 GLY H H 8.344 0.000 1
10 5 5 GLY HA2 H 3.930 0.000 2
11 5 5 GLY HA3 H 3.950 0.000 2
12 5 5 GLY CA C 45.100 0.000 1
13 5 5 GLY N N 107.349 0.000 1
14 6 6 ARG H H 7.971 0.000 1
15 6 6 ARG HA H 4.270 0.000 1
16 6 6 ARG N N 119.351 0.000 1
17 7 7 LYS H H 8.034 0.003 1
18 7 7 LYS HA H 4.280 0.000 1
19 7 7 LYS HB2 H 1.790 0.000 2
20 7 7 LYS HB3 H 1.780 0.000 2
21 7 7 LYS CA C 56.400 0.000 1
22 7 7 LYS CB C 32.900 0.000 1
23 7 7 LYS N N 122.700 0.000 1
24 8 8 GLY H H 8.340 0.000 1
25 8 8 GLY HA2 H 3.930 0.000 2
26 8 8 GLY HA3 H 3.950 0.000 2
27 9 9 PHE H H 8.093 0.000 1
28 9 9 PHE HA H 4.620 0.000 1
29 9 9 PHE HB2 H 2.990 0.000 2
30 9 9 PHE HB3 H 2.970 0.000 2
31 9 9 PHE CA C 56.000 0.000 1
32 9 9 PHE CB C 39.950 0.000 1
33 9 9 PHE N N 122.017 0.000 1
34 10 10 GLY H H 7.996 0.008 1
35 10 10 GLY HA2 H 3.836 0.000 2
36 10 10 GLY HA3 H 3.950 0.000 2
37 10 10 GLY CA C 45.554 0.000 1
38 10 10 GLY N N 120.389 0.000 1
39 11 11 GLU H H 8.168 0.001 1
40 11 11 GLU HA H 4.260 0.000 1
41 11 11 GLU HB2 H 1.966 0.000 2
42 11 11 GLU HB3 H 2.040 0.000 2
43 11 11 GLU CA C 57.061 0.000 1
44 11 11 GLU CB C 30.200 0.000 1
45 11 11 GLU N N 120.847 0.000 1
46 12 12 LYS H H 8.273 0.000 1
47 12 12 LYS HA H 4.280 0.000 1
48 12 12 LYS HB2 H 1.777 0.000 2
49 12 12 LYS HB3 H 1.833 0.000 2
50 12 12 LYS CA C 56.552 0.000 1
51 12 12 LYS CB C 32.800 0.000 1
52 12 12 LYS N N 121.524 0.000 1
53 13 13 ALA H H 8.288 0.000 1
54 13 13 ALA HA H 4.260 0.000 1
55 13 13 ALA HB H 1.388 0.000 1
56 13 13 ALA CA C 53.056 0.000 1
57 13 13 ALA CB C 18.900 0.000 1
58 13 13 ALA N N 124.765 0.000 1
59 14 14 SER H H 8.145 0.000 1
60 14 14 SER HA H 4.342 0.000 1
61 14 14 SER HB2 H 3.911 0.000 2
62 14 14 SER HB3 H 3.892 0.000 2
63 14 14 SER CA C 58.918 0.000 1
64 14 14 SER CB C 63.539 0.000 1
65 14 14 SER N N 114.047 0.000 1
66 15 15 GLU H H 8.223 0.000 1
67 15 15 GLU HA H 4.260 0.000 1
68 15 15 GLU HB2 H 1.961 0.000 2
69 15 15 GLU HB3 H 2.080 0.000 2
70 15 15 GLU CA C 48.017 0.000 1
71 15 15 GLU CB C 30.341 0.000 1
72 15 15 GLU N N 122.145 0.000 1
73 16 16 ALA H H 8.033 0.000 1
74 16 16 ALA HA H 4.284 0.000 1
75 16 16 ALA HB H 1.388 0.001 1
76 16 16 ALA CA C 52.500 0.000 1
77 16 16 ALA CB C 19.200 0.000 1
78 16 16 ALA N N 123.491 0.000 1
79 17 17 LEU H H 7.901 0.002 1
80 17 17 LEU HA H 4.334 0.007 1
81 17 17 LEU HB2 H 1.649 0.010 2
82 17 17 LEU HB3 H 1.583 0.000 2
83 17 17 LEU CA C 54.900 0.000 1
84 17 17 LEU CB C 42.300 0.000 1
85 17 17 LEU N N 120.066 0.000 1
86 18 18 LYS H H 8.081 0.004 1
87 18 18 LYS HA H 4.280 0.000 1
88 18 18 LYS HB2 H 1.790 0.000 2
89 18 18 LYS HB3 H 1.780 0.000 2
90 18 18 LYS CA C 54.000 0.000 1
91 18 18 LYS CB C 32.637 0.000 1
92 18 18 LYS N N 122.658 0.000 1
93 19 19 PRO HA H 4.427 0.000 1
94 19 19 PRO HB2 H 1.948 0.000 2
95 19 19 PRO HB3 H 2.299 0.000 2
96 19 19 PRO CA C 63.300 0.000 1
97 19 19 PRO CB C 31.900 0.000 1
98 20 20 ASP H H 8.398 0.004 1
99 20 20 ASP HA H 4.571 0.000 1
100 20 20 ASP HB2 H 2.674 0.000 2
101 20 20 ASP HB3 H 2.700 0.000 2
102 20 20 ASP CA C 54.500 0.000 1
103 20 20 ASP CB C 40.900 0.000 1
104 20 20 ASP N N 119.912 0.000 1
105 21 21 SER H H 8.113 0.001 1
106 21 21 SER HA H 4.513 0.000 1
107 21 21 SER HB2 H 3.923 0.000 2
108 21 21 SER HB3 H 3.916 0.000 2
109 21 21 SER CA C 58.726 0.000 1
110 21 21 SER CB C 63.709 0.000 1
111 21 21 SER N N 115.552 0.000 1
112 22 22 GLN H H 8.224 0.000 1
113 22 22 GLN HA H 4.280 0.000 1
114 22 22 GLN HB2 H 2.050 0.000 2
115 22 22 GLN HB3 H 2.040 0.000 2
116 22 22 GLN HE21 H 7.170 0.000 2
117 22 22 GLN HE22 H 7.070 0.000 2
118 22 22 GLN N N 119.920 0.000 1
119 23 23 LYS H H 8.415 0.000 1
120 23 23 LYS HA H 4.280 0.000 1
121 23 23 LYS HB2 H 1.790 0.000 2
122 23 23 LYS HB3 H 1.780 0.000 2
123 23 23 LYS HD2 H 1.610 0.000 1
124 23 23 LYS HD3 H 1.610 0.000 1
125 23 23 LYS CA C 56.173 0.000 1
126 23 23 LYS CB C 30.593 0.000 1
127 23 23 LYS N N 121.734 0.000 1
128 24 24 SER H H 7.595 0.000 1
129 24 24 SER HA H 4.510 0.000 1
130 24 24 SER HB2 H 3.880 0.000 2
131 24 24 SER HB3 H 3.870 0.000 2
132 24 24 SER CA C 57.341 0.000 1
133 24 24 SER CB C 63.800 0.000 1
134 24 24 SER N N 126.408 0.000 1
135 25 25 TYR H H 8.370 0.000 1
136 25 25 TYR HA H 4.456 0.005 1
137 25 25 TYR HB2 H 3.034 0.001 2
138 25 25 TYR HB3 H 3.046 0.000 2
139 25 25 TYR CA C 59.736 0.000 1
140 25 25 TYR CB C 38.069 0.000 1
141 25 25 TYR N N 120.790 0.000 1
142 26 26 ALA H H 8.405 0.000 1
143 26 26 ALA HA H 4.164 0.000 1
144 26 26 ALA HB H 1.380 0.000 1
145 26 26 ALA CA C 54.000 0.000 1
146 26 26 ALA CB C 18.900 0.000 1
147 26 26 ALA N N 122.684 0.000 1
148 27 27 GLU H H 7.988 0.006 1
149 27 27 GLU HA H 4.116 0.001 1
150 27 27 GLU HB2 H 2.065 0.000 2
151 27 27 GLU HB3 H 2.076 0.000 2
152 27 27 GLU HG2 H 2.310 0.000 1
153 27 27 GLU HG3 H 2.310 0.000 1
154 27 27 GLU CA C 58.000 0.000 1
155 27 27 GLU CB C 30.000 0.000 1
156 27 27 GLU N N 118.504 0.000 1
157 28 28 GLN H H 8.282 0.001 1
158 28 28 GLN HA H 4.224 0.000 1
159 28 28 GLN HB2 H 2.050 0.000 2
160 28 28 GLN HB3 H 2.040 0.000 2
161 28 28 GLN CA C 57.600 0.000 1
162 28 28 GLN CB C 29.400 0.000 1
163 28 28 GLN N N 119.735 0.000 1
164 29 29 GLY H H 8.645 0.000 1
165 29 29 GLY HA2 H 3.929 0.001 2
166 29 29 GLY HA3 H 3.950 0.000 2
167 29 29 GLY CA C 46.400 0.000 1
168 29 29 GLY N N 108.734 0.000 1
169 30 30 LYS H H 8.140 0.001 1
170 30 30 LYS HA H 4.280 0.000 1
171 30 30 LYS HB2 H 1.790 0.000 2
172 30 30 LYS HB3 H 1.780 0.000 2
173 30 30 LYS CA C 57.992 0.000 1
174 30 30 LYS CB C 29.800 0.000 1
175 30 30 LYS N N 120.800 0.000 1
176 31 31 GLU H H 8.039 0.002 1
177 31 31 GLU HA H 4.260 0.000 1
178 31 31 GLU HB2 H 2.040 0.000 1
179 31 31 GLU HB3 H 2.040 0.000 1
180 31 31 GLU CA C 59.400 0.000 1
181 31 31 GLU CB C 32.521 0.000 1
182 31 31 GLU N N 119.994 0.000 1
183 32 32 TYR H H 7.994 0.000 1
184 32 32 TYR HA H 4.630 0.000 1
185 32 32 TYR HB2 H 2.910 0.000 1
186 32 32 TYR HB3 H 2.910 0.000 1
187 32 32 TYR CA C 58.020 0.000 1
188 32 32 TYR CB C 39.160 0.000 1
189 32 32 TYR N N 119.254 0.000 1
190 33 33 ILE H H 8.260 0.000 1
191 33 33 ILE HA H 4.024 0.000 1
192 33 33 ILE HB H 1.944 0.002 1
193 33 33 ILE HG12 H 1.615 0.006 2
194 33 33 ILE HG13 H 1.278 0.015 2
195 33 33 ILE HG2 H 0.949 0.005 1
196 33 33 ILE HD1 H 0.885 0.006 1
197 33 33 ILE CA C 62.100 0.000 1
198 33 33 ILE CB C 38.300 0.000 1
199 33 33 ILE CG1 C 27.650 0.000 1
200 33 33 ILE CG2 C 17.360 0.000 1
201 33 33 ILE CD1 C 12.987 0.000 1
202 33 33 ILE N N 121.600 0.000 1
203 34 34 THR H H 8.082 0.005 1
204 34 34 THR HA H 4.480 0.000 1
205 34 34 THR HB H 4.170 0.000 1
206 34 34 THR HG2 H 1.160 0.000 1
207 34 34 THR CA C 63.600 0.000 1
208 34 34 THR CB C 69.300 0.000 1
209 34 34 THR CG2 C 21.440 0.000 1
210 34 34 THR N N 115.849 0.000 1
211 35 35 ASP H H 8.102 0.005 1
212 35 35 ASP HA H 4.554 0.000 1
213 35 35 ASP HB2 H 2.695 0.000 2
214 35 35 ASP HB3 H 2.712 0.004 2
215 35 35 ASP CA C 55.400 0.000 1
216 35 35 ASP CB C 41.500 0.000 1
217 35 35 ASP N N 122.190 0.000 1
218 36 36 LYS H H 7.983 0.005 1
219 36 36 LYS HA H 4.210 0.000 1
220 36 36 LYS HB2 H 1.788 0.000 2
221 36 36 LYS HB3 H 1.808 0.000 2
222 36 36 LYS HG2 H 1.380 0.000 2
223 36 36 LYS HG3 H 1.370 0.000 2
224 36 36 LYS HD2 H 1.610 0.000 1
225 36 36 LYS HD3 H 1.610 0.000 1
226 36 36 LYS CA C 56.500 0.000 1
227 36 36 LYS CB C 32.500 0.000 1
228 36 36 LYS N N 119.451 0.000 1
229 37 37 ALA H H 8.241 0.006 1
230 37 37 ALA HA H 4.181 0.000 1
231 37 37 ALA HB H 1.424 0.000 1
232 37 37 ALA CA C 53.600 0.000 1
233 37 37 ALA CB C 18.800 0.000 1
234 37 37 ALA N N 123.038 0.000 1
235 38 38 ASP H H 8.144 0.004 1
236 38 38 ASP HA H 4.504 0.000 1
237 38 38 ASP HB2 H 2.683 0.000 2
238 38 38 ASP HB3 H 2.700 0.000 2
239 38 38 ASP CA C 55.100 0.000 1
240 38 38 ASP CB C 41.000 0.000 1
241 38 38 ASP N N 118.323 0.000 1
242 39 39 LYS H H 7.960 0.004 1
243 39 39 LYS HA H 4.275 0.000 1
244 39 39 LYS HB2 H 1.848 0.002 2
245 39 39 LYS HB3 H 1.873 0.000 2
246 39 39 LYS CA C 56.900 0.000 1
247 39 39 LYS CB C 32.754 0.000 1
248 39 39 LYS N N 120.011 0.000 1
249 40 40 VAL H H 7.948 0.006 1
250 40 40 VAL HA H 4.044 0.004 1
251 40 40 VAL HB H 2.127 0.002 1
252 40 40 VAL HG1 H 0.974 0.003 2
253 40 40 VAL HG2 H 0.957 0.010 2
254 40 40 VAL CA C 62.900 0.000 1
255 40 40 VAL CB C 32.500 0.000 1
256 40 40 VAL CG1 C 21.380 0.000 1
257 40 40 VAL CG2 C 21.310 0.000 1
258 40 40 VAL N N 119.113 0.000 1
259 41 41 ALA H H 8.168 0.005 1
260 41 41 ALA HA H 4.294 0.000 1
261 41 41 ALA HB H 1.433 0.000 1
262 41 41 ALA CA C 52.900 0.000 1
263 41 41 ALA CB C 19.100 0.000 1
264 41 41 ALA N N 125.220 0.000 1
265 42 42 GLY H H 8.130 0.000 1
266 42 42 GLY HA2 H 3.930 0.000 2
267 42 42 GLY HA3 H 3.950 0.000 2
268 42 42 GLY CA C 45.400 0.000 1
269 42 42 GLY N N 107.007 0.000 1
270 43 43 LYS H H 8.253 0.000 1
271 43 43 LYS HA H 4.371 0.000 1
272 43 43 LYS HB2 H 1.759 0.000 2
273 43 43 LYS HB3 H 1.837 0.000 2
274 43 43 LYS HG2 H 1.380 0.000 2
275 43 43 LYS HG3 H 1.370 0.000 2
276 43 43 LYS HD2 H 1.610 0.000 1
277 43 43 LYS HD3 H 1.610 0.000 1
278 43 43 LYS CA C 56.000 0.000 1
279 43 43 LYS CB C 33.000 0.000 1
280 43 43 LYS N N 122.310 0.000 1
281 44 44 VAL H H 8.026 0.003 1
282 44 44 VAL HA H 4.140 0.004 1
283 44 44 VAL HB H 2.067 0.001 1
284 44 44 VAL HG1 H 0.919 0.002 2
285 44 44 VAL HG2 H 0.900 0.011 2
286 44 44 VAL CA C 62.000 0.000 1
287 44 44 VAL CB C 32.700 0.000 1
288 44 44 VAL CG1 C 21.380 0.000 1
289 44 44 VAL CG2 C 21.310 0.000 1
290 44 44 VAL N N 120.734 0.000 1
291 45 45 GLN H H 8.385 0.006 1
292 45 45 GLN HA H 4.280 0.000 1
293 45 45 GLN HB2 H 2.050 0.000 2
294 45 45 GLN HB3 H 2.040 0.000 2
295 45 45 GLN CA C 53.400 0.000 1
296 45 45 GLN CB C 29.000 0.000 1
297 45 45 GLN N N 124.893 0.000 1
298 46 46 PRO HA H 4.171 0.000 1
299 46 46 PRO HB2 H 2.079 0.000 2
300 46 46 PRO HB3 H 2.085 0.000 2
301 46 46 PRO CA C 61.800 0.000 1
302 46 46 PRO CB C 32.929 0.000 1
303 47 47 GLU H H 8.039 0.006 1
304 47 47 GLU HA H 4.260 0.000 1
305 47 47 GLU HB2 H 2.040 0.000 1
306 47 47 GLU HB3 H 2.040 0.000 1
307 47 47 GLU CA C 56.200 0.000 1
308 47 47 GLU CB C 30.700 0.000 1
309 47 47 GLU N N 123.526 0.000 1
310 48 48 ASP H H 8.402 0.004 1
311 48 48 ASP HA H 4.598 0.000 1
312 48 48 ASP HB2 H 2.656 0.000 2
313 48 48 ASP HB3 H 2.700 0.000 2
314 48 48 ASP CA C 56.330 0.000 1
315 48 48 ASP CB C 30.700 0.000 1
316 48 48 ASP N N 122.131 0.000 1
317 49 49 ASN H H 8.338 0.000 1
318 49 49 ASN HA H 4.700 0.000 1
319 49 49 ASN HB2 H 2.803 0.000 2
320 49 49 ASN HB3 H 2.821 0.000 2
321 49 49 ASN CA C 51.600 0.000 1
322 49 49 ASN CB C 41.573 0.000 1
323 49 49 ASN N N 121.154 0.000 1
324 50 50 LYS H H 8.247 0.000 1
325 50 50 LYS HA H 4.299 0.000 1
326 50 50 LYS HB2 H 1.811 0.000 2
327 50 50 LYS HB3 H 1.887 0.000 2
328 50 50 LYS N N 120.660 0.000 1
329 51 51 GLY H H 8.320 0.000 1
330 51 51 GLY HA2 H 3.930 0.000 2
331 51 51 GLY HA3 H 3.950 0.000 2
332 51 51 GLY CA C 45.400 0.000 1
333 51 51 GLY N N 108.915 0.000 1
334 52 52 VAL H H 7.836 0.003 1
335 52 52 VAL HA H 4.046 0.000 1
336 52 52 VAL HB H 1.984 0.000 1
337 52 52 VAL HG1 H 0.840 0.000 2
338 52 52 VAL HG2 H 0.830 0.000 2
339 52 52 VAL CA C 62.400 0.000 1
340 52 52 VAL CB C 32.500 0.000 1
341 52 52 VAL CG1 C 21.380 0.000 1
342 52 52 VAL CG2 C 21.310 0.000 1
343 52 52 VAL N N 118.906 0.000 1
344 53 53 PHE H H 8.284 0.002 1
345 53 53 PHE HA H 4.648 0.000 1
346 53 53 PHE HB2 H 3.037 0.000 2
347 53 53 PHE HB3 H 3.140 0.000 2
348 53 53 PHE CA C 57.600 0.000 1
349 53 53 PHE CB C 39.400 0.000 1
350 53 53 PHE N N 123.002 0.000 1
351 54 54 GLN H H 8.223 0.001 1
352 54 54 GLN HA H 4.313 0.000 1
353 54 54 GLN HB2 H 1.936 0.000 2
354 54 54 GLN HB3 H 2.092 0.000 2
355 54 54 GLN HG2 H 2.320 0.000 1
356 54 54 GLN HG3 H 2.320 0.000 1
357 54 54 GLN CA C 55.800 0.000 1
358 54 54 GLN CB C 29.500 0.000 1
359 54 54 GLN N N 122.278 0.000 1
360 55 55 GLY H H 7.900 0.000 1
361 55 55 GLY HA2 H 3.887 0.000 2
362 55 55 GLY HA3 H 3.933 0.000 2
363 55 55 GLY CA C 45.200 0.000 1
364 55 55 GLY N N 109.285 0.000 1
365 56 56 VAL H H 7.898 0.000 1
366 57 57 HIS H H 8.529 0.000 1
367 57 57 HIS HA H 4.249 0.000 1
368 57 57 HIS HB2 H 3.120 0.000 2
369 57 57 HIS HB3 H 3.110 0.000 2
370 57 57 HIS N N 120.411 0.000 1
371 58 58 ASP H H 8.234 0.000 1
372 58 58 ASP HA H 4.610 0.000 1
373 58 58 ASP HB2 H 2.636 0.000 2
374 58 58 ASP HB3 H 2.670 0.000 2
375 58 58 ASP N N 120.960 0.000 1
376 59 59 SER H H 8.248 0.000 1
377 59 59 SER HA H 4.398 0.000 1
378 59 59 SER HB2 H 3.935 0.000 2
379 59 59 SER HB3 H 3.870 0.000 2
380 59 59 SER CA C 58.500 0.000 1
381 59 59 SER CB C 63.700 0.000 1
382 59 59 SER N N 116.391 0.000 1
383 60 60 ALA H H 8.290 0.000 1
384 60 60 ALA HA H 4.308 0.000 1
385 60 60 ALA HB H 1.404 0.000 1
386 60 60 ALA CA C 52.800 0.000 1
387 60 60 ALA CB C 19.161 0.000 1
388 60 60 ALA N N 125.620 0.000 1
389 61 61 GLU H H 8.206 0.000 1
390 61 61 GLU HA H 4.251 0.000 1
391 61 61 GLU HB2 H 1.950 0.000 2
392 61 61 GLU HB3 H 2.054 0.000 2
393 61 61 GLU CA C 56.600 0.000 1
394 61 61 GLU CB C 30.100 0.000 1
395 61 61 GLU N N 119.550 0.000 1
396 62 62 LYS H H 8.157 0.003 1
397 62 62 LYS HA H 4.300 0.008 1
398 62 62 LYS HB2 H 1.790 0.000 2
399 62 62 LYS HB3 H 1.866 0.000 2
400 62 62 LYS CA C 56.800 0.000 1
401 62 62 LYS CB C 32.900 0.000 1
402 62 62 LYS N N 122.003 0.000 1
403 63 63 GLY H H 8.371 0.000 1
404 63 63 GLY HA2 H 3.945 0.000 2
405 63 63 GLY HA3 H 3.991 0.000 2
406 63 63 GLY CA C 45.300 0.000 1
407 63 63 GLY N N 109.728 0.000 1
408 64 64 LYS H H 8.078 0.000 1
409 64 64 LYS HA H 4.340 0.000 1
410 64 64 LYS HB2 H 1.753 0.000 2
411 64 64 LYS HB3 H 1.849 0.000 2
412 64 64 LYS CA C 56.200 0.000 1
413 64 64 LYS CB C 33.000 0.000 1
414 64 64 LYS N N 120.537 0.000 1
415 65 65 ASP H H 8.336 0.000 1
416 65 65 ASP HA H 4.590 0.000 1
417 65 65 ASP HB2 H 2.641 0.000 2
418 65 65 ASP HB3 H 2.700 0.000 2
419 65 65 ASP CA C 54.300 0.000 1
420 65 65 ASP CB C 41.200 0.000 1
421 65 65 ASP N N 120.981 0.000 1
422 66 66 ASN H H 8.280 0.000 1
423 66 66 ASN HA H 4.691 0.000 1
424 66 66 ASN HB2 H 2.756 0.000 2
425 66 66 ASN HB3 H 2.836 0.000 2
426 66 66 ASN CA C 53.200 0.000 1
427 66 66 ASN CB C 39.000 0.000 1
428 66 66 ASN N N 119.056 0.000 1
429 67 67 ALA H H 8.248 0.000 1
430 67 67 ALA HA H 4.313 0.000 1
431 67 67 ALA HB H 1.400 0.000 1
432 67 67 ALA CA C 52.724 0.000 1
433 67 67 ALA CB C 19.171 0.000 1
434 67 67 ALA N N 124.164 0.000 1
435 68 68 GLU H H 8.295 0.003 1
436 68 68 GLU HA H 4.282 0.000 1
437 68 68 GLU HB2 H 1.985 0.000 2
438 68 68 GLU HB3 H 2.081 0.000 2
439 68 68 GLU HG2 H 2.310 0.000 1
440 68 68 GLU HG3 H 2.310 0.000 1
441 68 68 GLU CA C 56.812 0.000 1
442 68 68 GLU CB C 30.126 0.000 1
443 68 68 GLU N N 119.599 0.000 1
444 69 69 GLY H H 8.348 0.006 1
445 69 69 GLY HA2 H 3.966 0.000 2
446 69 69 GLY HA3 H 3.988 0.000 2
447 69 69 GLY CA C 45.440 0.000 1
448 69 69 GLY N N 109.616 0.000 1
449 70 70 GLN H H 8.200 0.004 1
450 70 70 GLN HA H 4.388 0.000 1
451 70 70 GLN HB2 H 2.015 0.000 2
452 70 70 GLN HB3 H 2.175 0.000 2
453 70 70 GLN CA C 55.860 0.000 1
454 70 70 GLN CB C 29.500 0.000 1
455 70 70 GLN N N 119.476 0.000 1
456 71 71 GLY H H 8.438 0.003 1
457 71 71 GLY HA2 H 3.978 0.004 2
458 71 71 GLY HA3 H 4.005 0.000 2
459 71 71 GLY CA C 45.360 0.000 1
460 71 71 GLY N N 109.928 0.000 1
461 72 72 GLU H H 8.296 0.010 1
462 72 72 GLU HA H 4.398 0.000 1
463 72 72 GLU HB2 H 1.948 0.000 2
464 72 72 GLU HB3 H 2.093 0.000 2
465 72 72 GLU HG2 H 2.310 0.000 1
466 72 72 GLU HG3 H 2.310 0.000 1
467 72 72 GLU CA C 56.400 0.000 1
468 72 72 GLU CB C 30.700 0.000 1
469 72 72 GLU CG C 36.010 0.000 1
470 72 72 GLU N N 120.438 0.000 1
471 73 73 SER H H 8.666 0.004 1
472 73 73 SER HA H 4.601 0.002 1
473 73 73 SER HB2 H 3.972 0.004 2
474 73 73 SER HB3 H 4.180 0.004 2
475 73 73 SER CA C 58.011 0.000 1
476 73 73 SER CB C 64.816 0.000 1
477 73 73 SER N N 117.699 0.000 1
478 74 74 LEU H H 8.899 0.003 1
479 74 74 LEU HA H 4.241 0.013 1
480 74 74 LEU HB2 H 1.619 0.000 2
481 74 74 LEU HB3 H 1.790 0.008 2
482 74 74 LEU HG H 1.589 0.019 1
483 74 74 LEU HD1 H 0.992 0.004 2
484 74 74 LEU HD2 H 0.935 0.002 2
485 74 74 LEU CA C 57.723 0.000 1
486 74 74 LEU CB C 42.155 0.000 1
487 74 74 LEU CG C 26.770 0.000 1
488 74 74 LEU CD1 C 24.730 0.000 1
489 74 74 LEU CD2 C 24.100 0.000 1
490 74 74 LEU N N 125.422 0.000 1
491 75 75 ALA H H 8.389 0.005 1
492 75 75 ALA HA H 4.021 0.007 1
493 75 75 ALA HB H 1.429 0.010 1
494 75 75 ALA CA C 54.800 0.000 1
495 75 75 ALA CB C 18.600 0.000 1
496 75 75 ALA N N 120.685 0.000 1
497 76 76 ASP H H 7.777 0.003 1
498 76 76 ASP HA H 4.434 0.002 1
499 76 76 ASP HB2 H 2.789 0.015 2
500 76 76 ASP HB3 H 2.771 0.004 2
501 76 76 ASP CA C 56.700 0.000 1
502 76 76 ASP CB C 40.683 0.000 1
503 76 76 ASP N N 117.754 0.000 1
504 77 77 GLN H H 8.038 0.003 1
505 77 77 GLN HA H 4.221 0.008 1
506 77 77 GLN HB2 H 2.149 0.000 2
507 77 77 GLN HB3 H 2.163 0.001 2
508 77 77 GLN HG2 H 2.344 0.003 2
509 77 77 GLN HG3 H 2.488 0.001 2
510 77 77 GLN HE21 H 7.150 0.009 2
511 77 77 GLN HE22 H 6.700 0.004 2
512 77 77 GLN CA C 57.844 0.000 1
513 77 77 GLN CB C 29.602 0.000 1
514 77 77 GLN CG C 34.533 0.000 1
515 77 77 GLN N N 119.402 0.000 1
516 77 77 GLN NE2 N 110.135 0.000 1
517 78 78 ALA H H 8.427 0.000 1
518 78 78 ALA HA H 4.171 0.004 1
519 78 78 ALA HB H 1.495 0.004 1
520 78 78 ALA CA C 54.550 0.000 1
521 78 78 ALA CB C 18.854 0.000 1
522 78 78 ALA N N 121.376 0.000 1
523 79 79 ARG H H 8.031 0.005 1
524 79 79 ARG HA H 4.018 0.005 1
525 79 79 ARG HB2 H 1.970 0.004 2
526 79 79 ARG HB3 H 1.953 0.003 2
527 79 79 ARG HG2 H 1.831 0.004 2
528 79 79 ARG HG3 H 1.612 0.004 2
529 79 79 ARG HD2 H 3.273 0.003 2
530 79 79 ARG HD3 H 3.271 0.003 2
531 79 79 ARG CA C 59.293 0.000 1
532 79 79 ARG CB C 30.159 0.000 1
533 79 79 ARG CG C 27.877 0.000 1
534 79 79 ARG CD C 43.417 0.000 1
535 79 79 ARG N N 117.905 0.000 1
536 80 80 ASP H H 8.126 0.005 1
537 80 80 ASP HA H 4.561 0.004 1
538 80 80 ASP HB2 H 2.633 0.004 2
539 80 80 ASP HB3 H 2.730 0.006 2
540 80 80 ASP CA C 56.276 0.000 1
541 80 80 ASP CB C 40.500 0.000 1
542 80 80 ASP N N 120.290 0.000 1
543 81 81 TYR H H 8.250 0.003 1
544 81 81 TYR HA H 4.340 0.006 1
545 81 81 TYR HB2 H 3.072 0.003 2
546 81 81 TYR HB3 H 3.034 0.001 2
547 81 81 TYR CA C 61.119 0.000 1
548 81 81 TYR CB C 38.500 0.000 1
549 81 81 TYR N N 120.191 0.000 1
550 82 82 MET H H 8.354 0.004 1
551 82 82 MET HA H 4.222 0.006 1
552 82 82 MET HB2 H 2.270 0.004 2
553 82 82 MET HB3 H 2.150 0.006 2
554 82 82 MET HG2 H 2.609 0.006 2
555 82 82 MET HG3 H 2.732 0.005 2
556 82 82 MET CA C 58.618 0.000 1
557 82 82 MET CB C 32.875 0.000 1
558 82 82 MET CG C 32.539 0.000 1
559 82 82 MET N N 117.996 0.000 1
560 83 83 GLY H H 8.365 0.005 1
561 83 83 GLY HA2 H 3.848 0.000 2
562 83 83 GLY HA3 H 4.029 0.000 2
563 83 83 GLY CA C 47.200 0.000 1
564 83 83 GLY N N 106.902 0.000 1
565 84 84 ALA H H 7.950 0.005 1
566 84 84 ALA HA H 4.318 0.008 1
567 84 84 ALA HB H 1.551 0.009 1
568 84 84 ALA CA C 54.278 0.000 1
569 84 84 ALA CB C 18.569 0.000 1
570 84 84 ALA N N 124.830 0.000 1
571 85 85 ALA H H 8.274 0.004 1
572 85 85 ALA HA H 4.037 0.006 1
573 85 85 ALA HB H 1.535 0.007 1
574 85 85 ALA CA C 54.979 0.000 1
575 85 85 ALA CB C 18.500 0.000 1
576 85 85 ALA N N 120.542 0.000 1
577 86 86 LYS H H 8.265 0.004 1
578 86 86 LYS HA H 3.887 0.006 1
579 86 86 LYS HB2 H 2.006 0.004 2
580 86 86 LYS HB3 H 1.957 0.007 2
581 86 86 LYS HG2 H 1.602 0.000 2
582 86 86 LYS HG3 H 1.501 0.004 2
583 86 86 LYS HD2 H 1.802 0.001 2
584 86 86 LYS HD3 H 1.791 0.001 2
585 86 86 LYS HE2 H 2.930 0.000 1
586 86 86 LYS HE3 H 2.930 0.000 1
587 86 86 LYS CA C 60.060 0.000 1
588 86 86 LYS CB C 32.300 0.000 1
589 86 86 LYS CG C 24.910 0.000 1
590 86 86 LYS CD C 28.780 0.000 1
591 86 86 LYS N N 116.920 0.000 1
592 87 87 SER H H 7.926 0.002 1
593 87 87 SER HA H 4.312 0.006 1
594 87 87 SER HB2 H 4.061 0.004 2
595 87 87 SER HB3 H 3.980 0.015 2
596 87 87 SER CA C 61.330 0.000 1
597 87 87 SER CB C 62.900 0.000 1
598 87 87 SER N N 113.664 0.000 1
599 88 88 LYS H H 7.859 0.005 1
600 88 88 LYS HA H 4.386 0.001 1
601 88 88 LYS HB2 H 1.905 0.001 2
602 88 88 LYS HB3 H 2.006 0.002 2
603 88 88 LYS HG2 H 1.675 0.008 2
604 88 88 LYS HG3 H 1.580 0.010 2
605 88 88 LYS HD2 H 1.799 0.001 2
606 88 88 LYS HD3 H 1.807 0.003 2
607 88 88 LYS HE2 H 2.930 0.000 1
608 88 88 LYS HE3 H 2.930 0.000 1
609 88 88 LYS CA C 57.344 0.000 1
610 88 88 LYS CB C 31.800 0.000 1
611 88 88 LYS CG C 24.910 0.000 1
612 88 88 LYS CD C 28.780 0.000 1
613 88 88 LYS N N 120.310 0.000 1
614 89 89 LEU H H 8.158 0.003 1
615 89 89 LEU HA H 4.101 0.014 1
616 89 89 LEU HB2 H 1.799 0.003 2
617 89 89 LEU HB3 H 1.821 0.008 2
618 89 89 LEU HG H 1.604 0.011 1
619 89 89 LEU HD1 H 0.938 0.008 2
620 89 89 LEU HD2 H 0.927 0.007 2
621 89 89 LEU CA C 58.067 0.000 1
622 89 89 LEU CB C 41.500 0.000 1
623 89 89 LEU CG C 26.770 0.000 1
624 89 89 LEU CD1 C 24.730 0.000 1
625 89 89 LEU CD2 C 24.100 0.000 1
626 89 89 LEU N N 119.648 0.000 1
627 90 90 ASN H H 8.240 0.005 1
628 90 90 ASN HA H 4.398 0.001 1
629 90 90 ASN HB2 H 2.930 0.002 2
630 90 90 ASN HB3 H 2.969 0.003 2
631 90 90 ASN HD21 H 7.270 0.000 2
632 90 90 ASN HD22 H 7.200 0.000 2
633 90 90 ASN CA C 57.059 0.000 1
634 90 90 ASN CB C 38.500 0.000 1
635 90 90 ASN N N 117.422 0.000 1
636 91 91 ASP H H 8.111 0.004 1
637 91 91 ASP HA H 4.441 0.005 1
638 91 91 ASP HB2 H 2.967 0.007 2
639 91 91 ASP HB3 H 2.659 0.008 2
640 91 91 ASP CA C 57.344 0.000 1
641 91 91 ASP CB C 40.300 0.000 1
642 91 91 ASP N N 119.945 0.000 1
643 92 92 ALA H H 8.240 0.005 1
644 92 92 ALA HA H 4.174 0.007 1
645 92 92 ALA HB H 1.611 0.002 1
646 92 92 ALA CA C 55.373 0.000 1
647 92 92 ALA CB C 18.300 0.000 1
648 92 92 ALA N N 123.226 0.000 1
649 93 93 VAL H H 8.410 0.001 1
650 93 93 VAL HA H 3.599 0.007 1
651 93 93 VAL HB H 2.343 0.002 1
652 93 93 VAL HG1 H 1.151 0.005 2
653 93 93 VAL HG2 H 1.009 0.003 2
654 93 93 VAL CA C 66.893 0.000 1
655 93 93 VAL CB C 31.613 0.000 1
656 93 93 VAL CG1 C 23.132 0.000 1
657 93 93 VAL CG2 C 21.446 0.000 1
658 93 93 VAL N N 117.940 0.000 1
659 94 94 GLU H H 8.289 0.004 1
660 94 94 GLU HA H 4.050 0.005 1
661 94 94 GLU HB2 H 2.175 0.006 2
662 94 94 GLU HB3 H 2.161 0.005 2
663 94 94 GLU HG2 H 2.310 0.000 1
664 94 94 GLU HG3 H 2.309 0.001 1
665 94 94 GLU CA C 59.600 0.000 1
666 94 94 GLU CB C 29.600 0.000 1
667 94 94 GLU CG C 36.010 0.000 1
668 94 94 GLU N N 120.610 0.000 1
669 95 95 TYR H H 8.186 0.003 1
670 95 95 TYR HA H 4.270 0.001 1
671 95 95 TYR HB2 H 3.270 0.008 2
672 95 95 TYR HB3 H 3.235 0.002 2
673 95 95 TYR CA C 61.300 0.000 1
674 95 95 TYR CB C 38.700 0.000 1
675 95 95 TYR N N 120.241 0.000 1
676 96 96 VAL H H 8.394 0.006 1
677 96 96 VAL HA H 3.546 0.004 1
678 96 96 VAL HB H 2.233 0.000 1
679 96 96 VAL HG1 H 1.021 0.006 2
680 96 96 VAL HG2 H 1.231 0.005 2
681 96 96 VAL CA C 66.070 0.000 1
682 96 96 VAL CB C 31.745 0.000 1
683 96 96 VAL CG1 C 22.075 0.000 1
684 96 96 VAL CG2 C 22.871 0.000 1
685 96 96 VAL N N 116.942 0.000 1
686 97 97 SER H H 8.433 0.001 1
687 97 97 SER HA H 4.145 0.000 1
688 97 97 SER HB2 H 4.026 0.008 2
689 97 97 SER HB3 H 3.963 0.003 2
690 97 97 SER CA C 61.393 0.000 1
691 97 97 SER CB C 63.415 0.000 1
692 97 97 SER N N 113.924 0.000 1
693 98 98 GLY H H 7.899 0.005 1
694 98 98 GLY HA2 H 3.935 0.000 2
695 98 98 GLY HA3 H 3.964 0.000 2
696 98 98 GLY CA C 46.298 0.000 1
697 98 98 GLY N N 107.509 0.000 1
698 99 99 ARG H H 7.696 0.005 1
699 99 99 ARG HA H 4.268 0.002 1
700 99 99 ARG HB2 H 1.744 0.004 2
701 99 99 ARG HB3 H 1.814 0.005 2
702 99 99 ARG HG2 H 1.510 0.006 2
703 99 99 ARG HG3 H 1.505 0.009 2
704 99 99 ARG HD2 H 3.041 0.007 2
705 99 99 ARG HD3 H 3.076 0.009 2
706 99 99 ARG CA C 56.527 0.000 1
707 99 99 ARG CB C 30.300 0.000 1
708 99 99 ARG CG C 27.310 0.000 1
709 99 99 ARG CD C 43.100 0.000 1
710 99 99 ARG N N 119.471 0.000 1
711 100 100 VAL H H 7.906 0.005 1
712 100 100 VAL HA H 3.960 0.004 1
713 100 100 VAL HB H 2.044 0.003 1
714 100 100 VAL HG1 H 0.804 0.009 2
715 100 100 VAL HG2 H 0.912 0.001 2
716 100 100 VAL CA C 63.400 0.000 1
717 100 100 VAL CB C 32.320 0.000 1
718 100 100 VAL CG1 C 21.380 0.000 1
719 100 100 VAL CG2 C 21.310 0.000 1
720 100 100 VAL N N 117.316 0.000 1
721 101 101 HIS H H 8.130 0.006 1
722 101 101 HIS HA H 4.701 0.006 1
723 101 101 HIS HB2 H 3.166 0.005 2
724 101 101 HIS HB3 H 3.294 0.000 2
725 101 101 HIS CA C 56.200 0.000 1
726 101 101 HIS CB C 30.048 0.000 1
727 101 101 HIS N N 119.155 0.000 1
728 102 102 GLY H H 8.086 0.003 1
729 102 102 GLY HA2 H 3.930 0.000 2
730 102 102 GLY HA3 H 3.950 0.000 2
731 102 102 GLY CA C 45.333 0.000 1
732 102 102 GLY N N 109.145 0.000 1
733 103 103 GLU H H 7.932 0.000 1
734 103 103 GLU HA H 4.330 0.000 1
735 103 103 GLU HB2 H 1.902 0.000 2
736 103 103 GLU HB3 H 2.054 0.000 2
737 103 103 GLU HG2 H 2.310 0.000 1
738 103 103 GLU HG3 H 2.310 0.000 1
739 103 103 GLU CA C 62.300 0.000 1
740 103 103 GLU CB C 32.754 0.000 1
741 103 103 GLU CG C 36.010 0.000 1
742 103 103 GLU N N 119.345 0.000 1
743 104 104 GLU H H 8.325 0.000 1
744 104 104 GLU HA H 4.272 0.000 1
745 104 104 GLU HB2 H 1.921 0.000 2
746 104 104 GLU HB3 H 2.015 0.000 2
747 104 104 GLU HG2 H 2.310 0.000 1
748 104 104 GLU HG3 H 2.310 0.000 1
749 104 104 GLU CA C 56.232 0.000 1
750 104 104 GLU CB C 30.500 0.000 1
751 104 104 GLU CG C 36.010 0.000 1
752 104 104 GLU N N 122.105 0.000 1
753 105 105 ASP H H 8.077 0.000 1
754 105 105 ASP HA H 4.610 0.000 1
755 105 105 ASP HB2 H 2.740 0.000 2
756 105 105 ASP HB3 H 2.700 0.000 2
757 105 105 ASP CA C 54.520 0.000 1
758 105 105 ASP CB C 40.700 0.000 1
759 105 105 ASP N N 124.188 0.000 1
760 106 106 PRO HA H 4.484 0.000 1
761 106 106 PRO HB2 H 2.050 0.000 2
762 106 106 PRO HB3 H 2.323 0.000 2
763 106 106 PRO HG2 H 1.930 0.000 2
764 106 106 PRO HG3 H 1.920 0.000 2
765 106 106 PRO HD2 H 3.640 0.000 2
766 106 106 PRO HD3 H 3.630 0.000 2
767 106 106 PRO CA C 63.824 0.000 1
768 106 106 PRO CB C 32.200 0.000 1
769 107 107 THR H H 8.339 0.004 1
770 107 107 THR HA H 4.273 0.001 1
771 107 107 THR HB H 4.266 0.008 1
772 107 107 THR HG2 H 1.254 0.002 1
773 107 107 THR CA C 62.700 0.000 1
774 107 107 THR CB C 69.400 0.000 1
775 107 107 THR CG2 C 21.440 0.000 1
776 107 107 THR N N 111.950 0.000 1
777 108 108 LYS H H 7.727 0.005 1
778 108 108 LYS HA H 4.357 0.000 1
779 108 108 LYS HB2 H 1.759 0.000 2
780 108 108 LYS HB3 H 1.915 0.000 2
781 108 108 LYS HG2 H 1.380 0.000 2
782 108 108 LYS HG3 H 1.370 0.000 2
783 108 108 LYS HD2 H 1.610 0.000 1
784 108 108 LYS HD3 H 1.610 0.000 1
785 108 108 LYS CA C 56.000 0.000 1
786 108 108 LYS CB C 32.800 0.000 1
787 108 108 LYS N N 123.349 0.000 1
788 109 109 LYS H H 7.685 0.000 1
789 109 109 LYS HA H 4.280 0.000 1
790 109 109 LYS HB2 H 1.790 0.000 2
791 109 109 LYS HB3 H 1.780 0.000 2
792 109 109 LYS HD2 H 1.610 0.000 1
793 109 109 LYS HD3 H 1.610 0.000 1
794 109 109 LYS CA C 57.517 0.000 1
795 109 109 LYS CB C 33.805 0.000 1
796 109 109 LYS N N 127.890 0.000 1
stop_
save_