data_19293
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of calcium-bound human S100A12
;
_BMRB_accession_number 19293
_BMRB_flat_file_name bmr19293.str
_Entry_type original
_Submission_date 2013-06-07
_Accession_date 2013-06-07
_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 Hung Kuo-Wei . .
2 Hsu Chan-Chia . .
3 Yu Chin . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 379
"13C chemical shifts" 296
"15N chemical shifts" 75
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2014-02-13 original author .
stop_
_Original_release_date 2014-02-13
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Solution structure of human Ca(2+)-bound S100A12.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 24057444
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Hung Kuo-Wei . .
2 Hsu Chan-Chia . .
3 Yu Chin . .
stop_
_Journal_abbreviation 'J. Biomol. NMR'
_Journal_name_full 'Journal of biomolecular NMR'
_Journal_volume 57
_Journal_issue 3
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 313
_Page_last 318
_Year 2013
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'calcium-bound human S100A12'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'calcium-bound human S100A12, 1' $S100A12
'calcium-bound human S100A12, 2' $S100A12
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_S100A12
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common S100A12
_Molecular_mass 10592.145
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 92
_Mol_residue_sequence
;
MTKLEEHLEGIVNIFHQYSV
RKGHFDTLSKGELKQLLTKE
LANTIKNIKDKAVIDEIFQG
LDANQDEQVDFQEFISLVAI
ALKAAHYHTHKE
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 MET 2 2 THR 3 3 LYS 4 4 LEU 5 5 GLU
6 6 GLU 7 7 HIS 8 8 LEU 9 9 GLU 10 10 GLY
11 11 ILE 12 12 VAL 13 13 ASN 14 14 ILE 15 15 PHE
16 16 HIS 17 17 GLN 18 18 TYR 19 19 SER 20 20 VAL
21 21 ARG 22 22 LYS 23 23 GLY 24 24 HIS 25 25 PHE
26 26 ASP 27 27 THR 28 28 LEU 29 29 SER 30 30 LYS
31 31 GLY 32 32 GLU 33 33 LEU 34 34 LYS 35 35 GLN
36 36 LEU 37 37 LEU 38 38 THR 39 39 LYS 40 40 GLU
41 41 LEU 42 42 ALA 43 43 ASN 44 44 THR 45 45 ILE
46 46 LYS 47 47 ASN 48 48 ILE 49 49 LYS 50 50 ASP
51 51 LYS 52 52 ALA 53 53 VAL 54 54 ILE 55 55 ASP
56 56 GLU 57 57 ILE 58 58 PHE 59 59 GLN 60 60 GLY
61 61 LEU 62 62 ASP 63 63 ALA 64 64 ASN 65 65 GLN
66 66 ASP 67 67 GLU 68 68 GLN 69 69 VAL 70 70 ASP
71 71 PHE 72 72 GLN 73 73 GLU 74 74 PHE 75 75 ILE
76 76 SER 77 77 LEU 78 78 VAL 79 79 ALA 80 80 ILE
81 81 ALA 82 82 LEU 83 83 LYS 84 84 ALA 85 85 ALA
86 86 HIS 87 87 TYR 88 88 HIS 89 89 THR 90 90 HIS
91 91 LYS 92 92 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-07-28
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 1E8A "The Three-Dimensional Structure Of Human S100a12" 98.91 91 100.00 100.00 8.81e-57
PDB 1GQM "The Structure Of S100a12 In A Hexameric Form" 98.91 91 100.00 100.00 8.81e-57
PDB 1ODB "The Crystal Structure Of Human S100a12 - Copper Complex" 98.91 95 100.00 100.00 7.63e-57
PDB 2M9G "Solution Structure Of Calcium-bound Human S100a12" 100.00 92 100.00 100.00 8.34e-58
PDB 2WC8 "S100a12 Complex With Zinc In The Absence Of Calcium" 98.91 95 100.00 100.00 7.63e-57
PDB 2WCB "S100a12 Complex With Zinc In The Absence Of Calcium" 98.91 95 100.00 100.00 7.63e-57
PDB 2WCE "Calcium-Free (Apo) S100a12" 98.91 95 98.90 98.90 6.32e-56
PDB 2WCF "Calcium-Free (Apo) S100a12" 98.91 95 100.00 100.00 7.63e-57
DBJ BAA08497 "calcium-binding protein in amniotic fluid 1 [Homo sapiens]" 100.00 92 100.00 100.00 8.34e-58
DBJ BAA12030 "CAAF1 (calcium-binding protein in amniotic fluid 1) [Homo sapiens]" 100.00 92 100.00 100.00 8.34e-58
DBJ BAA12036 "CAAF1 (calcium-binding protein in amniotic fluid 1) [Homo sapiens]" 100.00 92 100.00 100.00 8.34e-58
DBJ BAG74208 "S100 calcium binding protein A12 [synthetic construct]" 100.00 92 100.00 100.00 8.34e-58
EMBL CAA66453 "Calgranulin C (p6) [Homo sapiens]" 100.00 92 100.00 100.00 8.34e-58
EMBL CAB94792 "Calgranulin C (p6) [Homo sapiens]" 100.00 92 100.00 100.00 8.34e-58
GB AAH70294 "S100 calcium binding protein A12 [Homo sapiens]" 100.00 92 100.00 100.00 8.34e-58
GB ADR82637 "S100 calcium binding protein A12 [synthetic construct]" 100.00 92 100.00 100.00 8.34e-58
GB AIC49671 "S100A12, partial [synthetic construct]" 100.00 92 100.00 100.00 8.34e-58
GB EAW53332 "S100 calcium binding protein A12 (calgranulin C) [Homo sapiens]" 100.00 92 100.00 100.00 8.34e-58
REF NP_005612 "protein S100-A12 [Homo sapiens]" 100.00 92 100.00 100.00 8.34e-58
REF XP_003817231 "PREDICTED: protein S100-A12 [Pan paniscus]" 100.00 92 97.83 100.00 1.53e-56
REF XP_004026774 "PREDICTED: protein S100-A12 [Gorilla gorilla gorilla]" 100.00 92 97.83 100.00 1.23e-56
REF XP_525220 "PREDICTED: protein S100-A12 [Pan troglodytes]" 100.00 92 97.83 100.00 1.53e-56
SP P80511 "RecName: Full=Protein S100-A12; AltName: Full=CGRP; AltName: Full=Calcium-binding protein in amniotic fluid 1; Short=CAAF1; Alt" 100.00 92 100.00 100.00 8.34e-58
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$S100A12 Human 9606 Eukaryota Metazoa Homo sapiens
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$S100A12 'recombinant technology' . Escherichia coli . pET21b
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
$S100A12 1 mM '[U-13C; U-15N]'
HEPES 10 mM 'natural abundance'
'sodium chloride' 100 mM 'natural abundance'
'calcium chloride' 5 mM 'natural abundance'
'sodium azide' 0.02% w/v 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_VNMRJ
_Saveframe_category software
_Name VNMRJ
_Version .
loop_
_Vendor
_Address
_Electronic_address
Varian . .
stop_
loop_
_Task
collection
processing
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
'data analysis'
stop_
_Details .
save_
save_ARIA
_Saveframe_category software
_Name ARIA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Linge, O'Donoghue and Nilges' . .
stop_
loop_
_Task
refinement
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model VNMRS
_Field_strength 700
_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_2D_1H-13C_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
save_3D_HNCA_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_1
save_
save_3D_HN(CO)CA_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $sample_1
save_
save_3D_HNCACB_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HNCO_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HBHA(CO)NH_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $sample_1
save_
save_3D_13C_F1-filtered,_F3-edited_NOESY-HSQC_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C F1-filtered, F3-edited NOESY-HSQC'
_Sample_label $sample_1
save_
save_3D_HN(CA)CO_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CA)CO'
_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' 0.065 . M
pH 6.5 . pH
pressure 1 . atm
temperature 310 . 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'
'2D 1H-13C HSQC'
'3D HNCA'
'3D HN(CO)CA'
'3D HNCACB'
'3D CBCA(CO)NH'
'3D HNCO'
'3D HBHA(CO)NH'
'3D HCCH-TOCSY'
'3D HN(CA)CO'
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 'calcium-bound human S100A12, 1'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 2 2 THR HA H 4.565 0 .
2 2 2 THR HB H 4.349 0 .
3 2 2 THR C C 174.673 0 .
4 2 2 THR CA C 61.576 0.007 .
5 2 2 THR CB C 66.138 0 .
6 3 3 LYS H H 9.2 0.006 .
7 3 3 LYS CA C 58.521 0 .
8 3 3 LYS CB C 31.69 0 .
9 3 3 LYS N N 120.222 0.038 .
10 6 6 GLU HA H 4.104 0.01 .
11 6 6 GLU HB2 H 2.076 0.043 .
12 6 6 GLU HB3 H 2.076 0.043 .
13 6 6 GLU HG2 H 2.384 0.001 .
14 6 6 GLU HG3 H 2.384 0.001 .
15 6 6 GLU C C 180.47 0 .
16 6 6 GLU CA C 59.835 0.108 .
17 6 6 GLU CB C 29.651 0 .
18 6 6 GLU CG C 36.725 0 .
19 7 7 HIS H H 7.849 0.006 .
20 7 7 HIS HA H 4.79 0.005 .
21 7 7 HIS HB2 H 3.438 0 .
22 7 7 HIS HB3 H 3.438 0 .
23 7 7 HIS C C 177.658 0 .
24 7 7 HIS CA C 59.706 0.141 .
25 7 7 HIS CB C 29.933 0 .
26 7 7 HIS N N 119.058 0.103 .
27 8 8 LEU H H 8.193 0.008 .
28 8 8 LEU HA H 4.082 0.039 .
29 8 8 LEU HB2 H 2.177 0.019 .
30 8 8 LEU HB3 H 2.149 0.007 .
31 8 8 LEU HG H 0.825 0.002 .
32 8 8 LEU HD1 H 0.777 0.003 .
33 8 8 LEU HD2 H 0.768 0 .
34 8 8 LEU C C 178.343 0 .
35 8 8 LEU CA C 58.328 0.064 .
36 8 8 LEU CB C 40.708 0.075 .
37 8 8 LEU CG C 27.343 0 .
38 8 8 LEU CD1 C 22.322 0 .
39 8 8 LEU N N 117.004 0.042 .
40 9 9 GLU H H 8.36 0.005 .
41 9 9 GLU HA H 3.83 0.006 .
42 9 9 GLU HB2 H 2.053 0.01 .
43 9 9 GLU HB3 H 2.053 0.01 .
44 9 9 GLU HG2 H 2.285 0.05 .
45 9 9 GLU HG3 H 2.285 0.05 .
46 9 9 GLU C C 178.601 0 .
47 9 9 GLU CA C 59.424 0.052 .
48 9 9 GLU CB C 29.311 0.078 .
49 9 9 GLU CG C 36.567 0 .
50 9 9 GLU N N 117.814 0.043 .
51 10 10 GLY H H 7.946 0.004 .
52 10 10 GLY HA2 H 3.816 0.008 .
53 10 10 GLY HA3 H 2.979 0.017 .
54 10 10 GLY C C 175.996 0 .
55 10 10 GLY CA C 46.933 0.217 .
56 10 10 GLY N N 106.127 0.064 .
57 11 11 ILE H H 7.627 0.007 .
58 11 11 ILE HA H 3.649 0 .
59 11 11 ILE HB H 2.226 0 .
60 11 11 ILE C C 177.411 0 .
61 11 11 ILE CA C 66.602 0.018 .
62 11 11 ILE CB C 37.47 0 .
63 11 11 ILE N N 120.98 0.088 .
64 12 12 VAL H H 7.785 0.007 .
65 12 12 VAL HA H 3.536 0.004 .
66 12 12 VAL HB H 2.327 0.002 .
67 12 12 VAL HG1 H 0.991 0.003 .
68 12 12 VAL HG2 H 0.865 0.008 .
69 12 12 VAL C C 178.052 0 .
70 12 12 VAL CA C 67.433 0.028 .
71 12 12 VAL CB C 31.442 0 .
72 12 12 VAL CG2 C 22.469 0 .
73 12 12 VAL N N 119.322 0.06 .
74 13 13 ASN H H 8.801 0.005 .
75 13 13 ASN HA H 4.636 0 .
76 13 13 ASN HB2 H 3.01 0 .
77 13 13 ASN HB3 H 3.01 0 .
78 13 13 ASN C C 178.709 0 .
79 13 13 ASN CA C 56.426 0.026 .
80 13 13 ASN CB C 38.158 0.077 .
81 13 13 ASN N N 117.258 0.07 .
82 14 14 ILE H H 8.354 0.007 .
83 14 14 ILE C C 177.379 0 .
84 14 14 ILE CA C 65.162 0.025 .
85 14 14 ILE CB C 37.368 0.218 .
86 14 14 ILE N N 121.397 0.079 .
87 15 15 PHE H H 8.217 0.009 .
88 15 15 PHE CA C 63.141 0 .
89 15 15 PHE CB C 40.761 0 .
90 15 15 PHE N N 119.519 0.09 .
91 16 16 HIS HA H 4.381 0 .
92 16 16 HIS HB2 H 3.302 0 .
93 16 16 HIS HB3 H 3.302 0 .
94 16 16 HIS C C 176.628 0 .
95 16 16 HIS CA C 57.904 0.033 .
96 16 16 HIS CB C 29.175 0 .
97 17 17 GLN H H 8.271 0.009 .
98 17 17 GLN C C 177.654 0 .
99 17 17 GLN CA C 58.554 0.03 .
100 17 17 GLN CB C 28.563 0 .
101 17 17 GLN N N 118.99 0.046 .
102 18 18 TYR H H 7.295 0.013 .
103 18 18 TYR CA C 60.686 0 .
104 18 18 TYR N N 113.437 0.051 .
105 29 29 SER HA H 4.784 0.012 .
106 29 29 SER HB2 H 4.398 0 .
107 29 29 SER HB3 H 4.108 0 .
108 29 29 SER C C 174.623 0 .
109 29 29 SER CA C 57.281 0.154 .
110 29 29 SER CB C 65.512 0 .
111 30 30 LYS H H 9.16 0.008 .
112 30 30 LYS HA H 3.474 0.007 .
113 30 30 LYS HB2 H 1.361 0.01 .
114 30 30 LYS HB3 H 1.347 0.001 .
115 30 30 LYS HG2 H 0.678 0 .
116 30 30 LYS HG3 H 0.586 0.006 .
117 30 30 LYS HD2 H 0.953 0.003 .
118 30 30 LYS HD3 H 0.929 0 .
119 30 30 LYS HE2 H 2.566 0.005 .
120 30 30 LYS HE3 H 2.553 0.008 .
121 30 30 LYS C C 178.587 0 .
122 30 30 LYS CA C 61.548 0.125 .
123 30 30 LYS CB C 29.092 0.081 .
124 30 30 LYS CG C 24.629 0.028 .
125 30 30 LYS CD C 25.977 0 .
126 30 30 LYS CE C 41.87 0.027 .
127 30 30 LYS N N 121.648 0.059 .
128 31 31 GLY H H 8.384 0.007 .
129 31 31 GLY HA2 H 3.908 0 .
130 31 31 GLY HA3 H 3.813 0.019 .
131 31 31 GLY C C 177.299 0 .
132 31 31 GLY CA C 47.077 0.202 .
133 31 31 GLY N N 104.707 0.119 .
134 32 32 GLU H H 7.6 0.008 .
135 32 32 GLU HA H 4.134 0.039 .
136 32 32 GLU HB2 H 2.016 0.029 .
137 32 32 GLU HB3 H 1.875 0 .
138 32 32 GLU HG2 H 2.199 0.002 .
139 32 32 GLU HG3 H 2.199 0.002 .
140 32 32 GLU C C 178.989 0 .
141 32 32 GLU CA C 59.293 0.036 .
142 32 32 GLU CB C 31.281 0.05 .
143 32 32 GLU CG C 36.626 0 .
144 32 32 GLU N N 121.69 0.127 .
145 33 33 LEU H H 8.849 0.007 .
146 33 33 LEU HA H 4.1 0.004 .
147 33 33 LEU HB2 H 2.042 0.011 .
148 33 33 LEU HB3 H 1.539 0.003 .
149 33 33 LEU HG H 1.481 0 .
150 33 33 LEU HD1 H 1.016 0 .
151 33 33 LEU HD2 H 1.008 0 .
152 33 33 LEU C C 178.219 0 .
153 33 33 LEU CA C 57.834 0.083 .
154 33 33 LEU CB C 42.489 0.122 .
155 33 33 LEU N N 118.564 0.091 .
156 34 34 LYS H H 8.692 0.005 .
157 34 34 LYS HA H 3.793 0 .
158 34 34 LYS HB2 H 1.91 0 .
159 34 34 LYS HB3 H 1.91 0 .
160 34 34 LYS C C 179.113 0 .
161 34 34 LYS CA C 60.922 0.041 .
162 34 34 LYS CB C 32.022 0.075 .
163 34 34 LYS N N 118.827 0.086 .
164 35 35 GLN H H 7.641 0.008 .
165 35 35 GLN HA H 4.222 0.037 .
166 35 35 GLN HB2 H 2.638 0 .
167 35 35 GLN HB3 H 2.345 0 .
168 35 35 GLN HG2 H 2.29 0.004 .
169 35 35 GLN HG3 H 2.277 0.001 .
170 35 35 GLN C C 176.213 0 .
171 35 35 GLN CA C 59.489 0.033 .
172 35 35 GLN CB C 28.259 0.091 .
173 35 35 GLN CG C 34.02 0.082 .
174 35 35 GLN N N 118.707 0.049 .
175 36 36 LEU H H 7.82 0.005 .
176 36 36 LEU HA H 2.783 0.007 .
177 36 36 LEU HB2 H 1.58 0 .
178 36 36 LEU HB3 H 1.57 0.002 .
179 36 36 LEU HG H 1.065 0.006 .
180 36 36 LEU HD1 H 0.718 0.003 .
181 36 36 LEU HD2 H 0.717 0.003 .
182 36 36 LEU C C 179.36 0 .
183 36 36 LEU CA C 59.798 0.116 .
184 36 36 LEU CB C 41.857 0 .
185 36 36 LEU CG C 28.594 0 .
186 36 36 LEU CD1 C 24.569 0.064 .
187 36 36 LEU CD2 C 27.306 0 .
188 36 36 LEU N N 120.554 0.047 .
189 37 37 LEU H H 9.069 0.005 .
190 37 37 LEU HA H 3.689 0.007 .
191 37 37 LEU HB2 H 1.352 0.002 .
192 37 37 LEU HB3 H 1.902 0.011 .
193 37 37 LEU HG H 1.888 0 .
194 37 37 LEU HD1 H 0.868 0.008 .
195 37 37 LEU HD2 H 0.901 0 .
196 37 37 LEU C C 178.394 0 .
197 37 37 LEU CA C 58.947 0.096 .
198 37 37 LEU CB C 42.436 0.116 .
199 37 37 LEU CG C 26.8 0 .
200 37 37 LEU CD1 C 24.287 0.045 .
201 37 37 LEU CD2 C 27.102 0 .
202 37 37 LEU N N 117.542 0.035 .
203 38 38 THR H H 7.831 0.005 .
204 38 38 THR HA H 4.177 0 .
205 38 38 THR HB H 3.833 0 .
206 38 38 THR C C 176.08 0 .
207 38 38 THR CA C 65.578 0.039 .
208 38 38 THR CB C 69.186 0.151 .
209 38 38 THR N N 107.117 0.041 .
210 39 39 LYS H H 8.061 0.01 .
211 39 39 LYS HA H 4.427 0.008 .
212 39 39 LYS HB2 H 2.218 0.01 .
213 39 39 LYS HB3 H 2.005 0.005 .
214 39 39 LYS HG2 H 1.694 0 .
215 39 39 LYS HG3 H 1.615 0.013 .
216 39 39 LYS HD2 H 1.831 0.005 .
217 39 39 LYS HD3 H 1.831 0.005 .
218 39 39 LYS HE2 H 3.116 0.005 .
219 39 39 LYS HE3 H 3.105 0 .
220 39 39 LYS C C 179.005 0 .
221 39 39 LYS CA C 57.525 0.08 .
222 39 39 LYS CB C 33.416 0.041 .
223 39 39 LYS CG C 25.467 0 .
224 39 39 LYS CD C 28.456 0 .
225 39 39 LYS CE C 42.469 0.028 .
226 39 39 LYS N N 116.737 0.063 .
227 40 40 GLU H H 8.423 0.008 .
228 40 40 GLU HA H 5.037 0.007 .
229 40 40 GLU HB2 H 2.518 0.015 .
230 40 40 GLU HB3 H 1.958 0.007 .
231 40 40 GLU HG2 H 2.232 0 .
232 40 40 GLU HG3 H 2.232 0 .
233 40 40 GLU C C 179.085 0 .
234 40 40 GLU CA C 56.655 0.187 .
235 40 40 GLU CB C 30.83 0.067 .
236 40 40 GLU CG C 34.594 0 .
237 40 40 GLU N N 111.15 0.029 .
238 41 41 LEU H H 7.588 0.011 .
239 41 41 LEU HA H 4.375 0 .
240 41 41 LEU HB2 H 1.889 0 .
241 41 41 LEU HB3 H 1.873 0 .
242 41 41 LEU C C 177.414 0 .
243 41 41 LEU CA C 53.872 0.048 .
244 41 41 LEU CB C 42.637 0 .
245 41 41 LEU N N 118.592 0.061 .
246 42 42 ALA H H 6.796 0.014 .
247 42 42 ALA HA H 4.038 0.002 .
248 42 42 ALA HB H 1.495 0 .
249 42 42 ALA C C 177.989 0 .
250 42 42 ALA CA C 55.064 0.111 .
251 42 42 ALA CB C 19.532 0.031 .
252 42 42 ALA N N 119.305 0.05 .
253 43 43 ASN H H 9.156 0.006 .
254 43 43 ASN HA H 4.888 0 .
255 43 43 ASN HB2 H 3.016 0 .
256 43 43 ASN HB3 H 2.778 0 .
257 43 43 ASN C C 175.178 0 .
258 43 43 ASN CA C 53.222 0.075 .
259 43 43 ASN CB C 39.279 0.036 .
260 43 43 ASN N N 113.067 0.026 .
261 44 44 THR H H 7.744 0.008 .
262 44 44 THR HA H 4.147 0.014 .
263 44 44 THR HB H 3.916 0.007 .
264 44 44 THR HG2 H 1.202 0.008 .
265 44 44 THR C C 173.309 0 .
266 44 44 THR CA C 65.449 0.046 .
267 44 44 THR CB C 70.265 0.071 .
268 44 44 THR CG2 C 21.228 0 .
269 44 44 THR N N 115.195 0.041 .
270 45 45 ILE H H 7.406 0.006 .
271 45 45 ILE HA H 4.218 0.004 .
272 45 45 ILE HB H 1.708 0.002 .
273 45 45 ILE HG12 H 1.343 0.001 .
274 45 45 ILE HG13 H 1.249 0.014 .
275 45 45 ILE HG2 H 0.821 0.004 .
276 45 45 ILE HD1 H 0.719 0.004 .
277 45 45 ILE C C 175.119 0 .
278 45 45 ILE CA C 59.388 0.085 .
279 45 45 ILE CB C 37.743 0.113 .
280 45 45 ILE CG1 C 27.071 0 .
281 45 45 ILE CG2 C 17.134 0 .
282 45 45 ILE CD1 C 11.579 0.062 .
283 45 45 ILE N N 120.137 0.073 .
284 46 46 LYS H H 8.269 0.005 .
285 46 46 LYS HA H 4.106 0.007 .
286 46 46 LYS HB2 H 1.767 0.009 .
287 46 46 LYS HB3 H 1.881 0 .
288 46 46 LYS HG2 H 1.428 0.011 .
289 46 46 LYS HG3 H 1.444 0 .
290 46 46 LYS HD2 H 2.12 0.004 .
291 46 46 LYS HD3 H 2.134 0 .
292 46 46 LYS HE2 H 3.018 0.01 .
293 46 46 LYS HE3 H 3.018 0.01 .
294 46 46 LYS C C 176.721 0 .
295 46 46 LYS CA C 57.389 0.046 .
296 46 46 LYS CB C 32.862 0.109 .
297 46 46 LYS CG C 24.932 0.094 .
298 46 46 LYS CD C 29.56 0 .
299 46 46 LYS CE C 42.27 0.045 .
300 46 46 LYS N N 125.269 0.025 .
301 47 47 ASN H H 8.657 0.004 .
302 47 47 ASN HA H 4.559 0 .
303 47 47 ASN HB2 H 3.155 0 .
304 47 47 ASN HB3 H 2.915 0 .
305 47 47 ASN C C 175.329 0 .
306 47 47 ASN CA C 54.228 0.043 .
307 47 47 ASN CB C 37.152 0.065 .
308 47 47 ASN N N 114.847 0.015 .
309 48 48 ILE H H 7.08 0.005 .
310 48 48 ILE HA H 3.89 0.005 .
311 48 48 ILE HB H 1.918 0.005 .
312 48 48 ILE HG12 H 1.361 0.006 .
313 48 48 ILE HG13 H 1.156 0.004 .
314 48 48 ILE HG2 H 0.843 0.007 .
315 48 48 ILE HD1 H 0.791 0.001 .
316 48 48 ILE C C 174.089 0 .
317 48 48 ILE CA C 61.354 0.158 .
318 48 48 ILE CB C 38.299 0.086 .
319 48 48 ILE CG1 C 28.279 0.094 .
320 48 48 ILE CG2 C 19.257 0.004 .
321 48 48 ILE CD1 C 15.113 0 .
322 48 48 ILE N N 112.663 0.028 .
323 49 49 LYS H H 7.637 0.005 .
324 49 49 LYS HA H 4.176 0.001 .
325 49 49 LYS HB2 H 1.829 0.009 .
326 49 49 LYS HB3 H 1.829 0.009 .
327 49 49 LYS HG2 H 1.417 0 .
328 49 49 LYS HG3 H 1.417 0 .
329 49 49 LYS HD2 H 1.696 0.004 .
330 49 49 LYS HD3 H 1.696 0.004 .
331 49 49 LYS HE2 H 3.032 0.009 .
332 49 49 LYS HE3 H 3.032 0.009 .
333 49 49 LYS C C 176.784 0 .
334 49 49 LYS CA C 56.874 0.026 .
335 49 49 LYS CB C 32.225 0.102 .
336 49 49 LYS CG C 25.205 0 .
337 49 49 LYS CD C 29.351 0.078 .
338 49 49 LYS CE C 42.387 0 .
339 49 49 LYS N N 114.781 0.045 .
340 50 50 ASP H H 7.822 0.006 .
341 50 50 ASP HA H 4.587 0 .
342 50 50 ASP HB2 H 2.973 0 .
343 50 50 ASP HB3 H 2.719 0 .
344 50 50 ASP C C 176.654 0 .
345 50 50 ASP CA C 54.057 0.047 .
346 50 50 ASP CB C 41.804 0.042 .
347 50 50 ASP N N 120.943 0.035 .
348 51 51 LYS H H 8.537 0.004 .
349 51 51 LYS HA H 3.906 0.002 .
350 51 51 LYS HB2 H 1.877 0.006 .
351 51 51 LYS HB3 H 1.877 0.006 .
352 51 51 LYS HG2 H 1.482 0 .
353 51 51 LYS HG3 H 1.482 0 .
354 51 51 LYS HD2 H 1.685 0 .
355 51 51 LYS HD3 H 1.685 0 .
356 51 51 LYS HE2 H 3.057 0 .
357 51 51 LYS HE3 H 3.057 0 .
358 51 51 LYS C C 177.317 0 .
359 51 51 LYS CA C 59.535 0.04 .
360 51 51 LYS CB C 32.695 0.064 .
361 51 51 LYS CG C 24.43 0 .
362 51 51 LYS CD C 29.628 0 .
363 51 51 LYS CE C 42.558 0 .
364 51 51 LYS N N 125.872 0.036 .
365 52 52 ALA H H 8.494 0.004 .
366 52 52 ALA HA H 4.217 0 .
367 52 52 ALA HB H 1.452 0 .
368 52 52 ALA C C 180.462 0 .
369 52 52 ALA CA C 54.727 0.033 .
370 52 52 ALA CB C 18.621 0.065 .
371 52 52 ALA N N 119.034 0.034 .
372 53 53 VAL H H 7.426 0.005 .
373 53 53 VAL HA H 3.765 0.005 .
374 53 53 VAL HB H 2.377 0.009 .
375 53 53 VAL HG1 H 1.068 0.008 .
376 53 53 VAL HG2 H 0.879 0.005 .
377 53 53 VAL C C 178.089 0 .
378 53 53 VAL CA C 65.786 0.035 .
379 53 53 VAL CB C 31.838 0.121 .
380 53 53 VAL CG1 C 23.023 0.002 .
381 53 53 VAL CG2 C 20.915 0.017 .
382 53 53 VAL N N 119.033 0.041 .
383 54 54 ILE H H 7.529 0.007 .
384 54 54 ILE HA H 3.56 0.017 .
385 54 54 ILE HB H 2.048 0.013 .
386 54 54 ILE HG12 H 1.587 0.002 .
387 54 54 ILE HG13 H 1.6 0 .
388 54 54 ILE HG2 H 0.845 0.024 .
389 54 54 ILE HD1 H 1.27 0.014 .
390 54 54 ILE C C 177.675 0 .
391 54 54 ILE CA C 64.2 0.067 .
392 54 54 ILE CB C 36.602 0.056 .
393 54 54 ILE CG1 C 28.859 0 .
394 54 54 ILE CG2 C 17.264 0 .
395 54 54 ILE CD1 C 13.8 0.028 .
396 54 54 ILE N N 118.447 0.049 .
397 55 55 ASP H H 8.117 0.008 .
398 55 55 ASP HA H 4.319 0.002 .
399 55 55 ASP HB2 H 2.723 0.015 .
400 55 55 ASP HB3 H 2.673 0 .
401 55 55 ASP C C 178.704 0 .
402 55 55 ASP CA C 58.095 0.07 .
403 55 55 ASP CB C 40.211 0.054 .
404 55 55 ASP N N 118.421 0.062 .
405 56 56 GLU H H 7.818 0.005 .
406 56 56 GLU HA H 4.079 0.004 .
407 56 56 GLU HB2 H 2.177 0.005 .
408 56 56 GLU HB3 H 2.021 0 .
409 56 56 GLU HG2 H 2.377 0 .
410 56 56 GLU HG3 H 2.367 0 .
411 56 56 GLU C C 179.945 0 .
412 56 56 GLU CA C 59.549 0.027 .
413 56 56 GLU CB C 29.686 0.173 .
414 56 56 GLU CG C 36.64 0 .
415 56 56 GLU N N 119.992 0.094 .
416 57 57 ILE H H 8.473 0.004 .
417 57 57 ILE HA H 3.754 0.01 .
418 57 57 ILE HB H 1.895 0.011 .
419 57 57 ILE HG12 H 1.053 0 .
420 57 57 ILE HG13 H 1.053 0 .
421 57 57 ILE HG2 H 0.881 0 .
422 57 57 ILE C C 178.258 0 .
423 57 57 ILE CA C 65.137 0.059 .
424 57 57 ILE CB C 37.785 0.102 .
425 57 57 ILE CG1 C 29.249 0 .
426 57 57 ILE CG2 C 17.239 0 .
427 57 57 ILE N N 120.599 0.062 .
428 58 58 PHE H H 8.743 0.006 .
429 58 58 PHE HA H 3.672 0 .
430 58 58 PHE HB2 H 3.318 0 .
431 58 58 PHE HB3 H 3.066 0 .
432 58 58 PHE C C 176.228 0 .
433 58 58 PHE CA C 63.297 0.027 .
434 58 58 PHE CB C 39.522 0.087 .
435 58 58 PHE N N 119.247 0.039 .
436 59 59 GLN H H 8.242 0.004 .
437 59 59 GLN HA H 3.978 0.002 .
438 59 59 GLN HB2 H 2.199 0.001 .
439 59 59 GLN HB3 H 2.199 0.001 .
440 59 59 GLN HG2 H 2.582 0.002 .
441 59 59 GLN HG3 H 2.529 0.02 .
442 59 59 GLN C C 178.635 0 .
443 59 59 GLN CA C 58.663 0.018 .
444 59 59 GLN CB C 28.556 0.062 .
445 59 59 GLN CG C 34.209 0 .
446 59 59 GLN N N 114.777 0.045 .
447 60 60 GLY H H 7.868 0.005 .
448 60 60 GLY HA2 H 3.821 0 .
449 60 60 GLY HA3 H 3.821 0 .
450 60 60 GLY C C 175.522 0 .
451 60 60 GLY CA C 46.312 0.101 .
452 60 60 GLY N N 104.007 0.023 .
453 61 61 LEU H H 7.74 0.004 .
454 61 61 LEU HA H 4.281 0.001 .
455 61 61 LEU HB2 H 1.648 0.018 .
456 61 61 LEU HB3 H 1.156 0.016 .
457 61 61 LEU HG H 2.058 0.009 .
458 61 61 LEU HD1 H 0.825 0 .
459 61 61 LEU HD2 H 0.746 0.002 .
460 61 61 LEU C C 179.073 0 .
461 61 61 LEU CA C 55.473 0.032 .
462 61 61 LEU CB C 44.132 0.108 .
463 61 61 LEU CG C 26.127 0.028 .
464 61 61 LEU CD2 C 22.896 0 .
465 61 61 LEU N N 117.402 0.025 .
466 62 62 ASP H H 7.547 0.005 .
467 62 62 ASP HA H 4.548 0 .
468 62 62 ASP HB2 H 2.467 0 .
469 62 62 ASP HB3 H 1.554 0 .
470 62 62 ASP C C 176.881 0 .
471 62 62 ASP CA C 53.11 0.032 .
472 62 62 ASP CB C 38.335 0.022 .
473 62 62 ASP N N 116.375 0.052 .
474 63 63 ALA H H 8.109 0.006 .
475 63 63 ALA HA H 4.136 0 .
476 63 63 ALA HB H 1.495 0 .
477 63 63 ALA C C 178.577 0 .
478 63 63 ALA CA C 54.557 0.034 .
479 63 63 ALA CB C 19.137 0.07 .
480 63 63 ALA N N 129.968 0.035 .
481 64 64 ASN H H 7.812 0.005 .
482 64 64 ASN HA H 4.753 0 .
483 64 64 ASN HB2 H 3.298 0 .
484 64 64 ASN HB3 H 2.833 0 .
485 64 64 ASN C C 174.635 0 .
486 64 64 ASN CA C 51.656 0.035 .
487 64 64 ASN CB C 36.949 0.031 .
488 64 64 ASN N N 111.009 0.029 .
489 65 65 GLN H H 7.713 0.006 .
490 65 65 GLN HA H 4.004 0.002 .
491 65 65 GLN HB2 H 2.198 0.006 .
492 65 65 GLN HB3 H 2.251 0 .
493 65 65 GLN HG2 H 2.541 0 .
494 65 65 GLN HG3 H 2.509 0 .
495 65 65 GLN C C 175.03 0 .
496 65 65 GLN CA C 57.411 0.029 .
497 65 65 GLN CB C 26.515 0.149 .
498 65 65 GLN CG C 34.138 0 .
499 65 65 GLN N N 113.778 0.057 .
500 66 66 ASP H H 8.491 0.004 .
501 66 66 ASP HA H 4.83 0 .
502 66 66 ASP HB2 H 3.138 0 .
503 66 66 ASP HB3 H 2.309 0 .
504 66 66 ASP C C 177.234 0 .
505 66 66 ASP CA C 52.87 0.06 .
506 66 66 ASP CB C 40.725 0.022 .
507 66 66 ASP N N 117.958 0.06 .
508 67 67 GLU H H 10.173 0.007 .
509 67 67 GLU HA H 3.82 0.005 .
510 67 67 GLU HB2 H 2.421 0.01 .
511 67 67 GLU HB3 H 2.421 0.01 .
512 67 67 GLU HG2 H 2.283 0 .
513 67 67 GLU HG3 H 2.283 0 .
514 67 67 GLU C C 174.986 0 .
515 67 67 GLU CA C 58.201 0.019 .
516 67 67 GLU CB C 27.039 0.112 .
517 67 67 GLU CG C 37.424 0 .
518 67 67 GLU N N 115.206 0.08 .
519 68 68 GLN H H 7.995 0.008 .
520 68 68 GLN HA H 5.125 0.009 .
521 68 68 GLN HB2 H 1.881 0 .
522 68 68 GLN HB3 H 1.881 0 .
523 68 68 GLN HG2 H 2.367 0 .
524 68 68 GLN HG3 H 2.148 0 .
525 68 68 GLN C C 174.434 0 .
526 68 68 GLN CA C 53.899 0.029 .
527 68 68 GLN CB C 32.178 0.102 .
528 68 68 GLN CG C 32.761 0.01 .
529 68 68 GLN N N 114.196 0.034 .
530 69 69 VAL H H 10.127 0.009 .
531 69 69 VAL C C 176.103 0 .
532 69 69 VAL CA C 61.147 0.02 .
533 69 69 VAL CB C 33.276 0 .
534 69 69 VAL N N 125.989 0.059 .
535 70 70 ASP H H 8.923 0.006 .
536 70 70 ASP HA H 4.892 0.002 .
537 70 70 ASP HB2 H 3.043 0 .
538 70 70 ASP HB3 H 2.795 0 .
539 70 70 ASP C C 175.093 0 .
540 70 70 ASP CA C 52.619 0.039 .
541 70 70 ASP CB C 39.24 0.169 .
542 70 70 ASP N N 128.294 0.063 .
543 71 71 PHE H H 9.164 0.005 .
544 71 71 PHE HA H 3.19 0 .
545 71 71 PHE HB2 H 2.3 0.003 .
546 71 71 PHE HB3 H 2.366 0 .
547 71 71 PHE C C 176.226 0 .
548 71 71 PHE CA C 63.056 0.116 .
549 71 71 PHE CB C 38.714 0.068 .
550 71 71 PHE N N 117.642 0.06 .
551 72 72 GLN H H 7.792 0.004 .
552 72 72 GLN HA H 3.699 0.005 .
553 72 72 GLN HB2 H 2.144 0 .
554 72 72 GLN HB3 H 2.17 0.004 .
555 72 72 GLN HG2 H 2.369 0.003 .
556 72 72 GLN HG3 H 2.369 0.003 .
557 72 72 GLN C C 179.845 0 .
558 72 72 GLN CA C 59.465 0.136 .
559 72 72 GLN CB C 27.756 0.096 .
560 72 72 GLN CG C 34.765 0 .
561 72 72 GLN N N 114.74 0.017 .
562 73 73 GLU H H 8.583 0.005 .
563 73 73 GLU HA H 4.045 0 .
564 73 73 GLU HB2 H 2.153 0 .
565 73 73 GLU HB3 H 2.153 0 .
566 73 73 GLU C C 179.372 0 .
567 73 73 GLU CA C 58.743 0.074 .
568 73 73 GLU CB C 29.922 0.054 .
569 73 73 GLU N N 120.553 0.039 .
570 74 74 PHE H H 8.711 0.006 .
571 74 74 PHE HA H 3.9 0.009 .
572 74 74 PHE HB2 H 2.998 0.026 .
573 74 74 PHE HB3 H 2.999 0 .
574 74 74 PHE C C 176.64 0 .
575 74 74 PHE CA C 60.448 0.064 .
576 74 74 PHE CB C 39.429 0.04 .
577 74 74 PHE N N 120.12 0.07 .
578 75 75 ILE H H 7.569 0.005 .
579 75 75 ILE HA H 2.919 0.004 .
580 75 75 ILE HB H 1.893 0.013 .
581 75 75 ILE HG12 H 1.49 0 .
582 75 75 ILE HG13 H 0.461 0.006 .
583 75 75 ILE HG2 H 0.744 0.002 .
584 75 75 ILE HD1 H 0.745 0 .
585 75 75 ILE C C 177.055 0 .
586 75 75 ILE CA C 65.937 0.019 .
587 75 75 ILE CB C 36.768 0.124 .
588 75 75 ILE CG1 C 28.965 0.039 .
589 75 75 ILE CG2 C 17.407 0 .
590 75 75 ILE CD1 C 13.76 0 .
591 75 75 ILE N N 120.081 0.048 .
592 76 76 SER H H 7.311 0.005 .
593 76 76 SER HA H 4.102 0.02 .
594 76 76 SER HB2 H 3.972 0 .
595 76 76 SER HB3 H 3.828 0.006 .
596 76 76 SER C C 176.466 0 .
597 76 76 SER CA C 62.401 0.073 .
598 76 76 SER CB C 62.636 0 .
599 76 76 SER N N 112.918 0.035 .
600 77 77 LEU H H 7.248 0.006 .
601 77 77 LEU HA H 4.062 0 .
602 77 77 LEU HB2 H 1.443 0 .
603 77 77 LEU HB3 H 1.443 0 .
604 77 77 LEU C C 177.621 0 .
605 77 77 LEU CA C 56.628 0.024 .
606 77 77 LEU CB C 40.382 0.012 .
607 77 77 LEU N N 121.419 0.033 .
608 78 78 VAL H H 7.145 0.008 .
609 78 78 VAL HA H 3.034 0 .
610 78 78 VAL HB H 2.008 0 .
611 78 78 VAL HG1 H 0.326 0.01 .
612 78 78 VAL HG2 H 0.677 0.004 .
613 78 78 VAL C C 176.89 0 .
614 78 78 VAL CA C 67.097 0.026 .
615 78 78 VAL CB C 30.27 0.022 .
616 78 78 VAL CG1 C 20.872 0 .
617 78 78 VAL CG2 C 20.621 0.036 .
618 78 78 VAL N N 118.776 0.047 .
619 79 79 ALA H H 8.04 0.005 .
620 79 79 ALA HA H 3.863 0 .
621 79 79 ALA HB H 1.392 0 .
622 79 79 ALA C C 179.511 0 .
623 79 79 ALA CA C 56.218 0.055 .
624 79 79 ALA CB C 18.463 0.115 .
625 79 79 ALA N N 119.829 0.025 .
626 80 80 ILE H H 7.434 0.007 .
627 80 80 ILE HA H 3.635 0.011 .
628 80 80 ILE HB H 1.92 0.007 .
629 80 80 ILE HG12 H 1.29 0 .
630 80 80 ILE HG13 H 1.29 0 .
631 80 80 ILE HG2 H 0.866 0.008 .
632 80 80 ILE HD1 H 0.857 0.001 .
633 80 80 ILE C C 178.887 0 .
634 80 80 ILE CA C 65.287 0.109 .
635 80 80 ILE CB C 38.87 0.044 .
636 80 80 ILE CG2 C 16.995 0.208 .
637 80 80 ILE CD1 C 12.419 0 .
638 80 80 ILE N N 117.254 0.043 .
639 81 81 ALA H H 8.528 0.01 .
640 81 81 ALA HA H 3.957 0 .
641 81 81 ALA HB H 1.39 0 .
642 81 81 ALA C C 178.999 0 .
643 81 81 ALA CA C 54.892 0.027 .
644 81 81 ALA CB C 19.157 0.045 .
645 81 81 ALA N N 122.473 0.034 .
646 82 82 LEU H H 8.959 0.004 .
647 82 82 LEU HA H 4.089 0.006 .
648 82 82 LEU HB2 H 1.55 0.005 .
649 82 82 LEU HB3 H 1.55 0.005 .
650 82 82 LEU HG H 1.214 0 .
651 82 82 LEU HD1 H 0.777 0.004 .
652 82 82 LEU C C 178.607 0 .
653 82 82 LEU CA C 57.813 0.027 .
654 82 82 LEU CB C 42.664 0.097 .
655 82 82 LEU CG C 27.218 0 .
656 82 82 LEU CD1 C 25.654 0 .
657 82 82 LEU N N 118.533 0.035 .
658 83 83 LYS H H 7.848 0.006 .
659 83 83 LYS HA H 4.062 0.003 .
660 83 83 LYS HB2 H 1.984 0.006 .
661 83 83 LYS HB3 H 2.003 0.004 .
662 83 83 LYS HG2 H 1.309 0.003 .
663 83 83 LYS HG3 H 1.309 0.003 .
664 83 83 LYS HD2 H 1.588 0.002 .
665 83 83 LYS HD3 H 1.588 0.002 .
666 83 83 LYS HE2 H 2.92 0 .
667 83 83 LYS HE3 H 2.935 0.004 .
668 83 83 LYS C C 178.808 0 .
669 83 83 LYS CA C 60.462 0.023 .
670 83 83 LYS CB C 32.416 0.084 .
671 83 83 LYS CG C 24.444 0 .
672 83 83 LYS CD C 28.886 0.03 .
673 83 83 LYS CE C 42.273 0.023 .
674 83 83 LYS N N 117.856 0.048 .
675 84 84 ALA H H 7.672 0.007 .
676 84 84 ALA HA H 4.266 0 .
677 84 84 ALA HB H 1.533 0 .
678 84 84 ALA C C 179.515 0 .
679 84 84 ALA CA C 54.766 0.041 .
680 84 84 ALA CB C 18.367 0.047 .
681 84 84 ALA N N 120.485 0.033 .
682 85 85 ALA H H 8.378 0.01 .
683 85 85 ALA HA H 4.145 0 .
684 85 85 ALA HB H 1.465 0 .
685 85 85 ALA C C 179.546 0 .
686 85 85 ALA CA C 54.454 0.058 .
687 85 85 ALA CB C 18.272 0.054 .
688 85 85 ALA N N 120.214 0.028 .
689 86 86 HIS H H 8.076 0.003 .
690 86 86 HIS HA H 4.061 0 .
691 86 86 HIS HB2 H 2.844 0 .
692 86 86 HIS HB3 H 2.561 0 .
693 86 86 HIS C C 176.156 0 .
694 86 86 HIS CA C 58.74 0.021 .
695 86 86 HIS CB C 30.666 0.071 .
696 86 86 HIS N N 116.57 0.032 .
697 87 87 TYR H H 7.894 0.005 .
698 87 87 TYR HA H 4.26 0 .
699 87 87 TYR HB2 H 3.07 0 .
700 87 87 TYR HB3 H 3.07 0 .
701 87 87 TYR C C 176.61 0 .
702 87 87 TYR CA C 59.697 0.045 .
703 87 87 TYR CB C 38.323 0.067 .
704 87 87 TYR N N 118.553 0.044 .
705 88 88 HIS H H 7.939 0.011 .
706 88 88 HIS HA H 4.557 0.008 .
707 88 88 HIS HB2 H 3.24 0.006 .
708 88 88 HIS HB3 H 3.276 0 .
709 88 88 HIS C C 175.523 0 .
710 88 88 HIS CA C 56.819 0.057 .
711 88 88 HIS CB C 29.863 0.064 .
712 88 88 HIS N N 116.416 0.043 .
713 89 89 THR H H 7.695 0.008 .
714 89 89 THR HA H 4.209 0 .
715 89 89 THR HB H 4.11 0 .
716 89 89 THR HG2 H 1.129 0.002 .
717 89 89 THR C C 174.416 0 .
718 89 89 THR CA C 62.637 0.019 .
719 89 89 THR CB C 69.854 0.107 .
720 89 89 THR CG2 C 21.652 0 .
721 89 89 THR N N 111.235 0.029 .
722 90 90 HIS H H 8.1 0.005 .
723 90 90 HIS HA H 4.583 0 .
724 90 90 HIS HB2 H 3.105 0 .
725 90 90 HIS HB3 H 2.897 0 .
726 90 90 HIS C C 174.189 0 .
727 90 90 HIS CA C 56.108 0.005 .
728 90 90 HIS CB C 29.837 0.038 .
729 90 90 HIS N N 120.273 0.047 .
730 91 91 LYS H H 8.024 0.011 .
731 91 91 LYS HA H 4.224 0.003 .
732 91 91 LYS HB2 H 1.675 0.023 .
733 91 91 LYS HB3 H 1.32 0.018 .
734 91 91 LYS HG2 H 1.315 0.001 .
735 91 91 LYS HG3 H 1.315 0.001 .
736 91 91 LYS HD2 H 1.586 0.002 .
737 91 91 LYS HD3 H 1.726 0.024 .
738 91 91 LYS HE2 H 2.928 0.004 .
739 91 91 LYS HE3 H 2.928 0.004 .
740 91 91 LYS C C 175.189 0 .
741 91 91 LYS CA C 56.221 0.046 .
742 91 91 LYS CB C 33.029 0.051 .
743 91 91 LYS CG C 24.341 0.063 .
744 91 91 LYS CD C 29.135 0 .
745 91 91 LYS CE C 42.203 0 .
746 91 91 LYS N N 122.167 0.051 .
747 92 92 GLU H H 7.869 0.005 .
748 92 92 GLU CA C 58.069 0.005 .
749 92 92 GLU CB C 31.282 0 .
750 92 92 GLU N N 126.192 0.035 .
stop_
save_