data_6532
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of apo-S100A13
;
_BMRB_accession_number 6532
_BMRB_flat_file_name bmr6532.str
_Entry_type original
_Submission_date 2005-03-03
_Accession_date 2005-03-09
_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 Arnesano F. . .
2 Banci L. . .
3 Bertini I. . .
4 Fantoni A. . .
5 Tenori L. . .
6 Viezzoli M. S. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 509
"13C chemical shifts" 275
"15N chemical shifts" 90
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2006-02-22 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
6531 Calcium-S100A13
stop_
_Original_release_date 2006-02-22
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Structural interplay between calcium(II) and copper(II) binding to S100A13 protein'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 16145699
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Arnesano F. . .
2 Banci L. . .
3 Bertini I. . .
4 Fantoni A. . .
5 Tenori L. . .
6 Viezzoli M. S. .
stop_
_Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.'
_Journal_volume 44
_Journal_issue 39
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 6341
_Page_last 6344
_Year 2005
_Details .
loop_
_Keyword
S100A13
'EF hand calcium-binding proteins'
Copper(II)
'NMR structure'
'Structural Genomics'
'Structural Proteomics in Europe'
SPINE
stop_
save_
##################################
# Molecular system description #
##################################
save_system_A13
_Saveframe_category molecular_system
_Mol_system_name apo-S100A13
_Abbreviation_common apo-S100A13
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'apo-S100A13 chain A' $A13
'apo-S100A13 chain B' $A13
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state dimer
_System_paramagnetic no
_System_thiol_state 'not present'
loop_
_Magnetic_equivalence_ID
_Magnetically_equivalent_system_component
1 'apo-S100A13 chain A'
1 'apo-S100A13 chain B'
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_A13
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common apo-S100A13
_Abbreviation_common apo-S100A13
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 98
_Mol_residue_sequence
;
MAAEPLTELEESIETVVTTF
FTFARQEGRKDSLSVNEFKE
LVTQQLPHLLKDVGSLDEKM
KSLDVNQDSELKFNEYWRLI
GELAKEIRKKKDLKIRKK
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 ALA 3 ALA 4 GLU 5 PRO
6 LEU 7 THR 8 GLU 9 LEU 10 GLU
11 GLU 12 SER 13 ILE 14 GLU 15 THR
16 VAL 17 VAL 18 THR 19 THR 20 PHE
21 PHE 22 THR 23 PHE 24 ALA 25 ARG
26 GLN 27 GLU 28 GLY 29 ARG 30 LYS
31 ASP 32 SER 33 LEU 34 SER 35 VAL
36 ASN 37 GLU 38 PHE 39 LYS 40 GLU
41 LEU 42 VAL 43 THR 44 GLN 45 GLN
46 LEU 47 PRO 48 HIS 49 LEU 50 LEU
51 LYS 52 ASP 53 VAL 54 GLY 55 SER
56 LEU 57 ASP 58 GLU 59 LYS 60 MET
61 LYS 62 SER 63 LEU 64 ASP 65 VAL
66 ASN 67 GLN 68 ASP 69 SER 70 GLU
71 LEU 72 LYS 73 PHE 74 ASN 75 GLU
76 TYR 77 TRP 78 ARG 79 LEU 80 ILE
81 GLY 82 GLU 83 LEU 84 ALA 85 LYS
86 GLU 87 ILE 88 ARG 89 LYS 90 LYS
91 LYS 92 ASP 93 LEU 94 LYS 95 ILE
96 ARG 97 LYS 98 LYS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-28
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
BMRB 15952 S100A13 100.00 98 100.00 100.00 4.44e-62
BMRB 6531 A13 100.00 98 100.00 100.00 4.44e-62
PDB 1YUR "Solution Structure Of Apo-S100a13 (Minimized Mean Structure)" 100.00 98 100.00 100.00 4.44e-62
PDB 1YUS "Solution Structure Of Apo-S100a13" 100.00 98 100.00 100.00 4.44e-62
PDB 1YUT "Solution Structure Of Calcium-s100a13 (minimized Mean Structure)" 100.00 98 100.00 100.00 4.44e-62
PDB 1YUU "Solution Structure Of Calcium-s100a13" 100.00 98 100.00 100.00 4.44e-62
PDB 2EGD "Crystal Structure Of Human S100a13 In The Ca2+-Bound State" 100.00 98 100.00 100.00 4.44e-62
PDB 2H2K "Crystal Structure Analysis Of Human S100a13" 100.00 106 100.00 100.00 1.88e-62
PDB 2K8M "S100a13-C2a Binary Complex Structure" 100.00 98 100.00 100.00 4.44e-62
PDB 2KI4 "Fgf1-S100a13 Complex Structure: Key Component In Non-Classic Way Of Fgf1" 97.96 98 100.00 100.00 7.08e-61
PDB 2KI6 "The Fgf1-S100a13-C2a Hetero-Hexameric Complex Structure: A C In The Non-Classical Pathway For Fgf1 Secretion" 97.96 98 100.00 100.00 7.08e-61
PDB 2KOT "Solution Structure Of S100a13 With A Drug Amlexanox" 100.00 98 100.00 100.00 4.44e-62
PDB 2L5X "Solution Structure Of Il1a-S100a13 Complex" 100.00 98 100.00 100.00 4.44e-62
PDB 2LE9 "Ragec2-S100a13 Tetrameric Complex" 98.98 97 100.00 100.00 3.46e-61
DBJ BAG74209 "S100 calcium binding protein A13 [synthetic construct]" 100.00 98 100.00 100.00 4.44e-62
EMBL CAA68188 "S100 calcium-binding protein A13 (S100A13) [Homo sapiens]" 100.00 98 100.00 100.00 4.44e-62
EMBL CAG46946 "S100A13 [Homo sapiens]" 100.00 98 100.00 100.00 4.44e-62
GB AAH00632 "S100 calcium binding protein A13 [Homo sapiens]" 100.00 98 100.00 100.00 4.44e-62
GB AAH68064 "S100 calcium binding protein A13 [Homo sapiens]" 100.00 98 100.00 100.00 4.44e-62
GB AAH70291 "S100 calcium binding protein A13 [Homo sapiens]" 100.00 98 100.00 100.00 4.44e-62
GB AAP35370 "S100 calcium binding protein A13 [Homo sapiens]" 100.00 98 100.00 100.00 4.44e-62
GB AAP36320 "Homo sapiens S100 calcium binding protein A13 [synthetic construct]" 100.00 99 100.00 100.00 4.11e-62
REF NP_001019381 "protein S100-A13 [Homo sapiens]" 100.00 98 100.00 100.00 4.44e-62
REF NP_001019382 "protein S100-A13 [Homo sapiens]" 100.00 98 100.00 100.00 4.44e-62
REF NP_001019383 "protein S100-A13 [Homo sapiens]" 100.00 98 100.00 100.00 4.44e-62
REF NP_001019384 "protein S100-A13 [Homo sapiens]" 100.00 98 100.00 100.00 4.44e-62
REF NP_005970 "protein S100-A13 [Homo sapiens]" 100.00 98 100.00 100.00 4.44e-62
SP Q99584 "RecName: Full=Protein S100-A13; AltName: Full=S100 calcium-binding protein A13 [Homo sapiens]" 100.00 98 100.00 100.00 4.44e-62
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$A13 Human 9606 Eukaryota Metazoa Homon 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
$A13 'recombinant technology' . . . . .
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
$A13 1.5 mM '[U-13C; U-15N]'
'sodium acetate buffer' 20 mM .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_DYANA
_Saveframe_category software
_Name DYANA
_Version 5.1
loop_
_Task
'structure solution'
stop_
_Details 'Guntert et al.'
save_
save_AMBER
_Saveframe_category software
_Name AMBER
_Version 6
loop_
_Task
refinement
stop_
_Details 'D.A. Case et al.'
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AVANCE
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_13C-separated_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_Sample_label .
save_
save_3D_15N-separated_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_Sample_label .
save_
save_HNHA_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 5.6 . pH
temperature 298 . K
'ionic strength' 20 . mM
pressure 1 . atm
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_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
water H 1 . ppm . . . . . . 1.0
Urea N 15 . ppm . . . . . . .
Dioxane C 13 . ppm . . . . . . .
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_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'apo-S100A13 chain A'
_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 ALA H H 8.215 0.000 .
2 . 2 ALA HA H 4.257 0.000 .
3 . 2 ALA HB H 1.072 0.000 .
4 . 2 ALA CA C 48.924 0.000 .
5 . 2 ALA CB C 16.768 0.000 .
6 . 2 ALA N N 124.934 0.000 .
7 . 3 ALA H H 8.130 0.000 .
8 . 3 ALA HA H 4.215 0.000 .
9 . 3 ALA HB H 1.254 0.000 .
10 . 3 ALA CA C 49.176 0.000 .
11 . 3 ALA CB C 16.232 0.000 .
12 . 3 ALA N N 123.023 0.000 .
13 . 4 GLU H H 8.266 0.000 .
14 . 4 GLU HA H 4.444 0.000 .
15 . 4 GLU HB2 H 1.735 0.000 .
16 . 4 GLU HB3 H 1.866 0.000 .
17 . 4 GLU HG2 H 2.186 0.000 .
18 . 4 GLU HG3 H 2.186 0.000 .
19 . 4 GLU CA C 51.776 0.000 .
20 . 4 GLU CB C 27.035 0.000 .
21 . 4 GLU CG C 33.151 0.000 .
22 . 4 GLU N N 121.668 0.000 .
23 . 5 PRO HA H 4.217 0.000 .
24 . 5 PRO HB2 H 2.103 0.000 .
25 . 5 PRO HB3 H 2.103 0.000 .
26 . 5 PRO HG2 H 1.883 0.000 .
27 . 5 PRO HG3 H 1.883 0.000 .
28 . 5 PRO HD2 H 3.519 0.000 .
29 . 5 PRO HD3 H 3.620 0.000 .
30 . 5 PRO CA C 60.050 0.000 .
31 . 5 PRO CB C 29.187 0.000 .
32 . 5 PRO CG C 24.323 0.000 .
33 . 5 PRO CD C 47.884 0.000 .
34 . 6 LEU H H 7.905 0.000 .
35 . 6 LEU HA H 4.285 0.000 .
36 . 6 LEU HB2 H 1.572 0.000 .
37 . 6 LEU HB3 H 1.572 0.000 .
38 . 6 LEU HD1 H 0.660 0.000 .
39 . 6 LEU HD2 H 0.488 0.000 .
40 . 6 LEU CA C 51.814 0.000 .
41 . 6 LEU CB C 40.353 0.000 .
42 . 6 LEU CD1 C 22.782 0.000 .
43 . 6 LEU CD2 C 19.792 0.000 .
44 . 6 LEU N N 120.172 0.000 .
45 . 7 THR H H 9.385 0.000 .
46 . 7 THR HA H 4.417 0.000 .
47 . 7 THR HB H 4.912 0.000 .
48 . 7 THR HG2 H 1.333 0.000 .
49 . 7 THR CA C 58.608 0.000 .
50 . 7 THR CB C 68.614 0.000 .
51 . 7 THR CG2 C 19.259 0.000 .
52 . 7 THR N N 112.566 0.000 .
53 . 8 GLU H H 9.097 0.000 .
54 . 8 GLU HA H 4.145 0.000 .
55 . 8 GLU HB2 H 2.064 0.000 .
56 . 8 GLU HB3 H 2.064 0.000 .
57 . 8 GLU HG2 H 2.340 0.000 .
58 . 8 GLU HG3 H 2.340 0.000 .
59 . 8 GLU CA C 57.497 0.000 .
60 . 8 GLU CB C 26.362 0.000 .
61 . 8 GLU CG C 33.953 0.000 .
62 . 8 GLU N N 120.901 0.000 .
63 . 9 LEU HA H 4.067 0.000 .
64 . 9 LEU HG H 1.694 0.000 .
65 . 9 LEU HD1 H 1.524 0.000 .
66 . 9 LEU HD2 H 1.327 0.000 .
67 . 9 LEU H H 8.950 0.000 .
68 . 9 LEU HB2 H 1.608 0.000 .
69 . 9 LEU HB3 H 1.608 0.000 .
70 . 9 LEU CA C 55.577 0.000 .
71 . 9 LEU CB C 38.489 0.000 .
72 . 9 LEU CG C 31.041 0.000 .
73 . 9 LEU CD1 C 26.407 0.000 .
74 . 9 LEU CD2 C 21.812 0.000 .
75 . 9 LEU N N 121.884 0.000 .
76 . 10 GLU H H 7.954 0.000 .
77 . 10 GLU HA H 3.600 0.000 .
78 . 10 GLU HB2 H 1.872 0.000 .
79 . 10 GLU HB3 H 1.872 0.000 .
80 . 10 GLU HG2 H 2.049 0.000 .
81 . 10 GLU HG3 H 2.049 0.000 .
82 . 10 GLU CA C 57.662 0.000 .
83 . 10 GLU CB C 27.848 0.000 .
84 . 10 GLU CG C 37.381 0.000 .
85 . 10 GLU N N 118.770 0.000 .
86 . 11 GLU H H 8.901 0.000 .
87 . 11 GLU HA H 3.927 0.000 .
88 . 11 GLU HB2 H 2.045 0.000 .
89 . 11 GLU HB3 H 2.045 0.000 .
90 . 11 GLU HG2 H 2.168 0.000 .
91 . 11 GLU HG3 H 2.301 0.000 .
92 . 11 GLU CA C 57.174 0.000 .
93 . 11 GLU CB C 27.004 0.000 .
94 . 11 GLU CG C 33.660 0.000 .
95 . 11 GLU N N 119.099 0.000 .
96 . 12 SER H H 8.063 0.000 .
97 . 12 SER HA H 4.442 0.000 .
98 . 12 SER HB2 H 4.237 0.000 .
99 . 12 SER HB3 H 4.237 0.000 .
100 . 12 SER CA C 60.254 0.000 .
101 . 12 SER CB C 60.247 0.000 .
102 . 12 SER N N 116.752 0.000 .
103 . 13 ILE HA H 3.471 0.000 .
104 . 13 ILE HB H 1.775 0.000 .
105 . 13 ILE HG12 H 0.716 0.000 .
106 . 13 ILE HG2 H 1.067 0.000 .
107 . 13 ILE HD1 H 0.657 0.000 .
108 . 13 ILE H H 8.330 0.000 .
109 . 13 ILE HG13 H 0.716 0.000 .
110 . 13 ILE CA C 63.758 0.000 .
111 . 13 ILE CB C 35.629 0.000 .
112 . 13 ILE CG1 C 27.577 0.000 .
113 . 13 ILE CG2 C 18.455 0.000 .
114 . 13 ILE CD1 C 14.646 0.000 .
115 . 13 ILE N N 122.269 0.000 .
116 . 14 GLU H H 8.364 0.000 .
117 . 14 GLU HA H 3.905 0.000 .
118 . 14 GLU HB2 H 2.085 0.000 .
119 . 14 GLU HB3 H 2.085 0.000 .
120 . 14 GLU HG2 H 2.168 0.000 .
121 . 14 GLU HG3 H 2.168 0.000 .
122 . 14 GLU CA C 58.193 0.000 .
123 . 14 GLU CB C 25.983 0.000 .
124 . 14 GLU CG C 33.671 0.000 .
125 . 14 GLU N N 119.120 0.000 .
126 . 15 THR H H 8.484 0.000 .
127 . 15 THR HA H 3.965 0.000 .
128 . 15 THR HB H 3.999 0.000 .
129 . 15 THR HG2 H 1.269 0.000 .
130 . 15 THR CA C 64.773 0.000 .
131 . 15 THR CB C 64.773 0.000 .
132 . 15 THR CG2 C 18.677 0.000 .
133 . 15 THR N N 119.287 0.000 .
134 . 16 VAL H H 8.237 0.000 .
135 . 16 VAL HA H 3.643 0.000 .
136 . 16 VAL HB H 2.550 0.000 .
137 . 16 VAL HG1 H 1.097 0.000 .
138 . 16 VAL HG2 H 1.060 0.000 .
139 . 16 VAL CA C 64.646 0.000 .
140 . 16 VAL CB C 29.045 0.000 .
141 . 16 VAL CG1 C 19.168 0.000 .
142 . 16 VAL CG2 C 20.743 0.000 .
143 . 16 VAL N N 124.402 0.000 .
144 . 17 VAL H H 8.761 0.000 .
145 . 17 VAL HA H 4.067 0.000 .
146 . 17 VAL HB H 2.533 0.000 .
147 . 17 VAL HG1 H 0.936 0.000 .
148 . 17 VAL HG2 H 0.704 0.000 .
149 . 17 VAL CA C 64.995 0.000 .
150 . 17 VAL CB C 29.666 0.000 .
151 . 17 VAL CG1 C 20.650 0.000 .
152 . 17 VAL CG2 C 19.386 0.000 .
153 . 17 VAL N N 120.607 0.000 .
154 . 18 THR H H 9.191 0.000 .
155 . 18 THR HA H 4.080 0.000 .
156 . 18 THR HB H 4.688 0.000 .
157 . 18 THR HG2 H 1.064 0.000 .
158 . 18 THR CA C 64.470 0.000 .
159 . 18 THR CB C 66.443 0.000 .
160 . 18 THR CG2 C 18.899 0.000 .
161 . 18 THR N N 113.878 0.000 .
162 . 19 THR H H 8.105 0.000 .
163 . 19 THR HA H 3.993 0.000 .
164 . 19 THR HB H 4.317 0.000 .
165 . 19 THR HG2 H 1.287 0.000 .
166 . 19 THR CA C 65.410 0.000 .
167 . 19 THR CB C 66.228 0.000 .
168 . 19 THR CG2 C 18.422 0.000 .
169 . 19 THR N N 118.270 0.000 .
170 . 20 PHE H H 6.911 0.000 .
171 . 20 PHE HA H 3.656 0.000 .
172 . 20 PHE HB2 H 2.710 0.000 .
173 . 20 PHE HB3 H 2.710 0.000 .
174 . 20 PHE HD1 H 6.601 0.000 .
175 . 20 PHE HD2 H 6.601 0.000 .
176 . 20 PHE HE1 H 7.043 0.000 .
177 . 20 PHE HE2 H 7.043 0.000 .
178 . 20 PHE HZ H 6.717 0.000 .
179 . 20 PHE CA C 59.076 0.000 .
180 . 20 PHE CB C 35.510 0.000 .
181 . 20 PHE N N 119.539 0.000 .
182 . 21 PHE H H 7.120 0.000 .
183 . 21 PHE HA H 3.827 0.000 .
184 . 21 PHE HB2 H 2.889 0.000 .
185 . 21 PHE HB3 H 2.889 0.000 .
186 . 21 PHE CA C 59.428 0.000 .
187 . 21 PHE CB C 36.505 0.000 .
188 . 21 PHE N N 114.919 0.000 .
189 . 22 THR H H 8.962 0.000 .
190 . 22 THR HA H 4.678 0.000 .
191 . 22 THR HB H 4.281 0.000 .
192 . 22 THR HG2 H 1.067 0.000 .
193 . 22 THR N N 117.328 0.000 .
194 . 23 PHE H H 7.859 0.000 .
195 . 23 PHE HA H 4.007 0.000 .
196 . 23 PHE HB2 H 2.723 0.000 .
197 . 23 PHE HB3 H 2.723 0.000 .
198 . 23 PHE CA C 58.821 0.000 .
199 . 23 PHE CB C 36.454 0.000 .
200 . 23 PHE N N 123.019 0.000 .
201 . 28 GLY H H 7.974 0.000 .
202 . 28 GLY HA2 H 4.008 0.000 .
203 . 28 GLY HA3 H 3.710 0.000 .
204 . 28 GLY CA C 42.976 0.000 .
205 . 28 GLY N N 108.266 0.000 .
206 . 29 ARG H H 8.178 0.000 .
207 . 29 ARG HA H 4.424 0.000 .
208 . 29 ARG HB2 H 1.906 0.000 .
209 . 29 ARG HB3 H 1.906 0.000 .
210 . 29 ARG HG2 H 1.972 0.000 .
211 . 29 ARG HG3 H 1.972 0.000 .
212 . 29 ARG CA C 52.580 0.000 .
213 . 29 ARG CB C 28.563 0.000 .
214 . 29 ARG CG C 33.225 0.000 .
215 . 29 ARG N N 120.685 0.000 .
216 . 30 LYS H H 8.296 0.000 .
217 . 30 LYS HA H 4.349 0.000 .
218 . 30 LYS HB2 H 1.726 0.000 .
219 . 30 LYS HB3 H 1.659 0.000 .
220 . 30 LYS HG2 H 1.296 0.000 .
221 . 30 LYS HG3 H 1.241 0.000 .
222 . 30 LYS HD2 H 1.567 0.000 .
223 . 30 LYS HD3 H 1.507 0.000 .
224 . 30 LYS HE2 H 3.055 0.000 .
225 . 30 LYS HE3 H 3.055 0.000 .
226 . 30 LYS CA C 54.851 0.000 .
227 . 30 LYS CB C 30.761 0.000 .
228 . 30 LYS CG C 22.008 0.000 .
229 . 30 LYS CD C 26.562 0.000 .
230 . 30 LYS CE C 39.223 0.000 .
231 . 30 LYS N N 118.555 0.000 .
232 . 31 ASP H H 8.263 0.000 .
233 . 31 ASP HA H 4.678 0.000 .
234 . 31 ASP HB2 H 2.670 0.000 .
235 . 31 ASP HB3 H 2.566 0.000 .
236 . 31 ASP CA C 50.888 0.000 .
237 . 31 ASP CB C 37.900 0.000 .
238 . 31 ASP N N 116.694 0.000 .
239 . 32 SER H H 7.242 0.000 .
240 . 32 SER HA H 5.232 0.000 .
241 . 32 SER HB2 H 3.728 0.000 .
242 . 32 SER HB3 H 3.575 0.000 .
243 . 32 SER CA C 54.167 0.000 .
244 . 32 SER CB C 63.622 0.000 .
245 . 32 SER N N 110.906 0.000 .
246 . 33 LEU H H 8.587 0.000 .
247 . 33 LEU HA H 4.350 0.000 .
248 . 33 LEU HB2 H 1.468 0.000 .
249 . 33 LEU HB3 H 1.772 0.000 .
250 . 33 LEU HD1 H 0.748 0.000 .
251 . 33 LEU HD2 H 0.698 0.000 .
252 . 33 LEU CA C 50.660 0.000 .
253 . 33 LEU CB C 44.234 0.000 .
254 . 33 LEU CD1 C 23.726 0.000 .
255 . 33 LEU CD2 C 20.963 0.000 .
256 . 33 LEU N N 117.748 0.000 .
257 . 34 SER H H 9.389 0.000 .
258 . 34 SER HA H 4.685 0.000 .
259 . 34 SER HB2 H 3.884 0.000 .
260 . 34 SER HB3 H 3.884 0.000 .
261 . 34 SER CA C 54.663 0.000 .
262 . 34 SER CB C 62.401 0.000 .
263 . 34 SER N N 118.205 0.000 .
264 . 35 VAL H H 8.798 0.000 .
265 . 35 VAL HA H 3.568 0.000 .
266 . 35 VAL HB H 2.032 0.000 .
267 . 35 VAL HG1 H 0.980 0.000 .
268 . 35 VAL HG2 H 0.881 0.000 .
269 . 35 VAL CA C 64.966 0.000 .
270 . 35 VAL CB C 28.373 0.000 .
271 . 35 VAL CG1 C 20.790 0.000 .
272 . 35 VAL CG2 C 18.861 0.000 .
273 . 35 VAL N N 121.950 0.000 .
274 . 36 ASN H H 8.511 0.000 .
275 . 36 ASN HA H 4.355 0.000 .
276 . 36 ASN HB2 H 2.721 0.000 .
277 . 36 ASN HB3 H 2.721 0.000 .
278 . 36 ASN HD21 H 7.632 0.000 .
279 . 36 ASN HD22 H 6.958 0.000 .
280 . 36 ASN CA C 53.987 0.000 .
281 . 36 ASN CB C 35.023 0.000 .
282 . 36 ASN N N 117.684 0.000 .
283 . 36 ASN ND2 N 112.569 0.000 .
284 . 37 GLU H H 7.970 0.000 .
285 . 37 GLU HA H 4.019 0.000 .
286 . 37 GLU HB2 H 2.017 0.000 .
287 . 37 GLU HB3 H 2.017 0.000 .
288 . 37 GLU HG2 H 2.280 0.000 .
289 . 37 GLU HG3 H 2.280 0.000 .
290 . 37 GLU CA C 56.471 0.000 .
291 . 37 GLU CB C 27.124 0.000 .
292 . 37 GLU CG C 33.553 0.000 .
293 . 37 GLU N N 121.658 0.000 .
294 . 38 PHE H H 8.698 0.000 .
295 . 38 PHE HA H 3.981 0.000 .
296 . 38 PHE HB2 H 2.957 0.000 .
297 . 38 PHE HB3 H 2.957 0.000 .
298 . 38 PHE HD1 H 6.997 0.000 .
299 . 38 PHE HD2 H 6.997 0.000 .
300 . 38 PHE HE1 H 7.198 0.000 .
301 . 38 PHE HE2 H 7.198 0.000 .
302 . 38 PHE HZ H 7.047 0.000 .
303 . 38 PHE CA C 59.042 0.000 .
304 . 38 PHE CB C 36.863 0.000 .
305 . 38 PHE N N 120.558 0.000 .
306 . 39 LYS H H 8.503 0.000 .
307 . 39 LYS HA H 3.484 0.000 .
308 . 39 LYS HB2 H 1.712 0.000 .
309 . 39 LYS HB3 H 1.712 0.000 .
310 . 39 LYS HG2 H 1.118 0.000 .
311 . 39 LYS HG3 H 1.118 0.000 .
312 . 39 LYS HD2 H 1.605 0.000 .
313 . 39 LYS HD3 H 1.605 0.000 .
314 . 39 LYS CA C 58.317 0.000 .
315 . 39 LYS CB C 28.964 0.000 .
316 . 39 LYS CG C 23.896 0.000 .
317 . 39 LYS CD C 26.461 0.000 .
318 . 39 LYS N N 117.543 0.000 .
319 . 40 GLU H H 7.710 0.000 .
320 . 40 GLU HA H 3.879 0.000 .
321 . 40 GLU HB2 H 2.074 0.000 .
322 . 40 GLU HB3 H 2.074 0.000 .
323 . 40 GLU HG2 H 2.258 0.000 .
324 . 40 GLU HG3 H 2.160 0.000 .
325 . 40 GLU CA C 57.172 0.000 .
326 . 40 GLU CB C 26.359 0.000 .
327 . 40 GLU CG C 33.400 0.000 .
328 . 40 GLU N N 121.811 0.000 .
329 . 42 VAL H H 7.912 0.000 .
330 . 42 VAL HA H 4.040 0.000 .
331 . 42 VAL HB H 2.004 0.000 .
332 . 42 VAL HG1 H 0.944 0.000 .
333 . 42 VAL HG2 H 1.069 0.000 .
334 . 42 VAL CA C 63.517 0.000 .
335 . 42 VAL CB C 28.036 0.000 .
336 . 42 VAL CG1 C 20.858 0.000 .
337 . 42 VAL CG2 C 18.530 0.000 .
338 . 42 VAL N N 115.696 0.000 .
339 . 43 THR H H 7.862 0.000 .
340 . 43 THR HA H 3.587 0.000 .
341 . 43 THR HB H 4.074 0.000 .
342 . 43 THR HG2 H 1.049 0.000 .
343 . 43 THR CA C 63.763 0.000 .
344 . 43 THR CB C 66.202 0.000 .
345 . 43 THR CG2 C 18.276 0.000 .
346 . 43 THR N N 115.136 0.000 .
347 . 44 GLN H H 7.888 0.000 .
348 . 44 GLN HA H 4.041 0.000 .
349 . 44 GLN HB2 H 2.061 0.000 .
350 . 44 GLN HB3 H 2.061 0.000 .
351 . 44 GLN HG2 H 2.339 0.000 .
352 . 44 GLN HG3 H 2.279 0.000 .
353 . 44 GLN CA C 55.355 0.000 .
354 . 44 GLN CB C 26.885 0.000 .
355 . 44 GLN CG C 31.232 0.000 .
356 . 44 GLN N N 116.305 0.000 .
357 . 45 GLN H H 8.419 0.000 .
358 . 45 GLN HA H 4.614 0.000 .
359 . 45 GLN HB2 H 2.026 0.000 .
360 . 45 GLN HB3 H 2.026 0.000 .
361 . 45 GLN HG2 H 2.303 0.000 .
362 . 45 GLN HG3 H 2.254 0.000 .
363 . 45 GLN HE21 H 7.551 0.000 .
364 . 45 GLN HE22 H 6.721 0.000 .
365 . 45 GLN CA C 53.408 0.000 .
366 . 45 GLN CB C 27.531 0.000 .
367 . 45 GLN CG C 31.268 0.000 .
368 . 45 GLN N N 112.691 0.000 .
369 . 45 GLN NE2 N 112.268 0.000 .
370 . 46 LEU H H 8.021 0.000 .
371 . 46 LEU HA H 5.070 0.000 .
372 . 46 LEU HB2 H 1.573 0.000 .
373 . 46 LEU HB3 H 1.512 0.000 .
374 . 46 LEU HG H 1.678 0.000 .
375 . 46 LEU HD1 H 0.759 0.000 .
376 . 46 LEU HD2 H 0.745 0.000 .
377 . 46 LEU CA C 50.853 0.000 .
378 . 46 LEU CB C 39.152 0.000 .
379 . 46 LEU CG C 29.176 0.000 .
380 . 46 LEU CD1 C 23.687 0.000 .
381 . 46 LEU CD2 C 22.642 0.000 .
382 . 46 LEU N N 119.437 0.000 .
383 . 47 PRO HA H 4.062 0.000 .
384 . 47 PRO HB2 H 1.465 0.000 .
385 . 47 PRO HB3 H 1.465 0.000 .
386 . 47 PRO HG2 H 1.699 0.000 .
387 . 47 PRO HG3 H 1.699 0.000 .
388 . 47 PRO HD2 H 3.017 0.000 .
389 . 47 PRO HD3 H 3.017 0.000 .
390 . 47 PRO CA C 63.150 0.000 .
391 . 47 PRO CB C 28.100 0.000 .
392 . 47 PRO CG C 23.901 0.000 .
393 . 47 PRO CD C 47.408 0.000 .
394 . 48 HIS H H 9.796 0.000 .
395 . 48 HIS HA H 4.271 0.000 .
396 . 48 HIS HB2 H 3.263 0.000 .
397 . 48 HIS HB3 H 3.044 0.000 .
398 . 48 HIS CA C 56.589 0.000 .
399 . 48 HIS CB C 24.348 0.000 .
400 . 48 HIS N N 118.467 0.000 .
401 . 50 LEU H H 7.848 0.000 .
402 . 50 LEU HA H 4.177 0.000 .
403 . 50 LEU HB2 H 1.491 0.000 .
404 . 50 LEU HB3 H 1.413 0.000 .
405 . 50 LEU HG H 1.697 0.000 .
406 . 50 LEU HD1 H 0.770 0.000 .
407 . 50 LEU HD2 H 0.707 0.000 .
408 . 50 LEU CA C 52.389 0.000 .
409 . 50 LEU CB C 38.983 0.000 .
410 . 50 LEU CG C 26.310 0.000 .
411 . 50 LEU CD1 C 22.230 0.000 .
412 . 50 LEU CD2 C 21.231 0.000 .
413 . 50 LEU N N 121.964 0.000 .
414 . 51 LYS H H 7.293 0.000 .
415 . 51 LYS HA H 3.941 0.000 .
416 . 51 LYS HB2 H 1.779 0.000 .
417 . 51 LYS HB3 H 1.730 0.000 .
418 . 51 LYS HG2 H 1.326 0.000 .
419 . 51 LYS HG3 H 1.387 0.000 .
420 . 51 LYS HD2 H 1.567 0.000 .
421 . 51 LYS HD3 H 1.528 0.000 .
422 . 51 LYS HE2 H 2.870 0.000 .
423 . 51 LYS HE3 H 2.870 0.000 .
424 . 51 LYS CA C 55.826 0.000 .
425 . 51 LYS CB C 29.433 0.000 .
426 . 51 LYS CG C 21.675 0.000 .
427 . 51 LYS CD C 26.340 0.000 .
428 . 51 LYS CE C 39.350 0.000 .
429 . 51 LYS N N 119.167 0.000 .
430 . 52 ASP H H 7.787 0.000 .
431 . 52 ASP HA H 4.616 0.000 .
432 . 52 ASP HB2 H 2.676 0.000 .
433 . 52 ASP HB3 H 2.676 0.000 .
434 . 52 ASP CA C 52.420 0.000 .
435 . 52 ASP CB C 38.741 0.000 .
436 . 52 ASP N N 116.963 0.000 .
437 . 53 VAL H H 7.699 0.000 .
438 . 53 VAL HA H 3.799 0.000 .
439 . 53 VAL HB H 2.012 0.000 .
440 . 53 VAL HG1 H 0.800 0.000 .
441 . 53 VAL HG2 H 0.718 0.000 .
442 . 53 VAL CA C 60.787 0.000 .
443 . 53 VAL CB C 29.590 0.000 .
444 . 53 VAL CG1 C 18.954 0.000 .
445 . 53 VAL CG2 C 17.931 0.000 .
446 . 53 VAL N N 119.010 0.000 .
447 . 54 GLY H H 8.178 0.000 .
448 . 54 GLY HA2 H 3.974 0.000 .
449 . 54 GLY HA3 H 3.597 0.000 .
450 . 54 GLY CA C 42.775 0.000 .
451 . 54 GLY N N 110.417 0.000 .
452 . 55 SER H H 8.003 0.000 .
453 . 55 SER HA H 4.347 0.000 .
454 . 55 SER HB2 H 3.931 0.000 .
455 . 55 SER HB3 H 3.931 0.000 .
456 . 55 SER CA C 54.990 0.000 .
457 . 55 SER CB C 60.586 0.000 .
458 . 55 SER N N 114.965 0.000 .
459 . 56 LEU H H 8.744 0.000 .
460 . 56 LEU HA H 3.904 0.000 .
461 . 56 LEU HB2 H 1.528 0.000 .
462 . 56 LEU HB3 H 1.580 0.000 .
463 . 56 LEU HG H 1.663 0.000 .
464 . 56 LEU HD1 H 0.762 0.000 .
465 . 56 LEU HD2 H 0.709 0.000 .
466 . 56 LEU CA C 55.037 0.000 .
467 . 56 LEU CB C 38.536 0.000 .
468 . 56 LEU CG C 30.783 0.000 .
469 . 56 LEU CD1 C 22.093 0.000 .
470 . 56 LEU CD2 C 21.290 0.000 .
471 . 56 LEU N N 129.644 0.000 .
472 . 57 ASP H H 8.254 0.000 .
473 . 57 ASP HA H 4.156 0.000 .
474 . 57 ASP HB2 H 2.483 0.000 .
475 . 57 ASP HB3 H 2.425 0.000 .
476 . 57 ASP CA C 55.006 0.000 .
477 . 57 ASP CB C 37.645 0.000 .
478 . 57 ASP N N 119.095 0.000 .
479 . 58 GLU H H 7.805 0.000 .
480 . 58 GLU HA H 3.913 0.000 .
481 . 58 GLU HB2 H 1.916 0.000 .
482 . 58 GLU HB3 H 1.916 0.000 .
483 . 58 GLU HG2 H 2.256 0.000 .
484 . 58 GLU HG3 H 2.178 0.000 .
485 . 58 GLU CA C 55.988 0.000 .
486 . 58 GLU CB C 26.437 0.000 .
487 . 58 GLU CG C 33.045 0.000 .
488 . 58 GLU N N 119.450 0.000 .
489 . 59 LYS H H 7.778 0.000 .
490 . 59 LYS HA H 4.083 0.000 .
491 . 59 LYS HB2 H 1.693 0.000 .
492 . 59 LYS HB3 H 1.735 0.000 .
493 . 59 LYS HG2 H 1.243 0.000 .
494 . 59 LYS HG3 H 1.309 0.000 .
495 . 59 LYS HD2 H 1.661 0.000 .
496 . 59 LYS HD3 H 1.612 0.000 .
497 . 59 LYS HE2 H 2.887 0.000 .
498 . 59 LYS HE3 H 2.887 0.000 .
499 . 59 LYS CA C 54.740 0.000 .
500 . 59 LYS CB C 28.810 0.000 .
501 . 59 LYS CG C 21.786 0.000 .
502 . 59 LYS CD C 31.115 0.000 .
503 . 59 LYS CE C 39.164 0.000 .
504 . 59 LYS N N 120.233 0.000 .
505 . 60 MET H H 8.413 0.000 .
506 . 60 MET HA H 3.910 0.000 .
507 . 60 MET HB2 H 1.786 0.000 .
508 . 60 MET HB3 H 1.786 0.000 .
509 . 60 MET HG2 H 2.134 0.000 .
510 . 60 MET HG3 H 2.134 0.000 .
511 . 60 MET CA C 55.946 0.000 .
512 . 60 MET CB C 28.927 0.000 .
513 . 60 MET CG C 33.179 0.000 .
514 . 60 MET N N 117.105 0.000 .
515 . 61 LYS H H 7.704 0.000 .
516 . 61 LYS HA H 4.061 0.000 .
517 . 61 LYS HB2 H 1.847 0.000 .
518 . 61 LYS HB3 H 1.806 0.000 .
519 . 61 LYS HG2 H 1.271 0.000 .
520 . 61 LYS HG3 H 1.349 0.000 .
521 . 61 LYS HD2 H 1.595 0.000 .
522 . 61 LYS HD3 H 1.543 0.000 .
523 . 61 LYS HE2 H 2.838 0.000 .
524 . 61 LYS HE3 H 2.838 0.000 .
525 . 61 LYS CA C 56.655 0.000 .
526 . 61 LYS CB C 29.185 0.000 .
527 . 61 LYS CG C 22.095 0.000 .
528 . 61 LYS CD C 26.294 0.000 .
529 . 61 LYS CE C 38.889 0.000 .
530 . 61 LYS N N 119.702 0.000 .
531 . 62 SER H H 7.959 0.000 .
532 . 62 SER HA H 4.240 0.000 .
533 . 62 SER HB2 H 3.921 0.000 .
534 . 62 SER HB3 H 3.921 0.000 .
535 . 62 SER CA C 58.000 0.000 .
536 . 62 SER CB C 60.290 0.000 .
537 . 62 SER N N 115.752 0.000 .
538 . 63 LEU H H 7.312 0.000 .
539 . 63 LEU HA H 4.272 0.000 .
540 . 63 LEU HB2 H 1.594 0.000 .
541 . 63 LEU HB3 H 1.515 0.000 .
542 . 63 LEU HG H 1.668 0.000 .
543 . 63 LEU HD1 H 0.640 0.000 .
544 . 63 LEU CA C 51.855 0.000 .
545 . 63 LEU CB C 39.475 0.000 .
546 . 63 LEU CG C 22.925 0.000 .
547 . 63 LEU CD1 C 19.906 0.000 .
548 . 63 LEU N N 121.367 0.000 .
549 . 64 ASP H H 7.973 0.000 .
550 . 64 ASP HA H 4.232 0.000 .
551 . 64 ASP HB2 H 2.525 0.000 .
552 . 64 ASP HB3 H 2.895 0.000 .
553 . 64 ASP CA C 52.513 0.000 .
554 . 64 ASP CB C 36.406 0.000 .
555 . 64 ASP N N 117.005 0.000 .
556 . 65 VAL H H 7.570 0.000 .
557 . 65 VAL HA H 3.897 0.000 .
558 . 65 VAL HB H 1.740 0.000 .
559 . 65 VAL HG1 H 0.656 0.000 .
560 . 65 VAL HG2 H 0.708 0.000 .
561 . 65 VAL CA C 59.239 0.000 .
562 . 65 VAL CB C 29.333 0.000 .
563 . 65 VAL CG1 C 18.674 0.000 .
564 . 65 VAL CG2 C 19.031 0.000 .
565 . 65 VAL N N 117.722 0.000 .
566 . 66 ASN H H 8.601 0.000 .
567 . 66 ASN HA H 4.632 0.000 .
568 . 66 ASN HB2 H 2.749 0.000 .
569 . 66 ASN HB3 H 2.749 0.000 .
570 . 66 ASN HD21 H 7.598 0.000 .
571 . 66 ASN HD22 H 6.920 0.000 .
572 . 66 ASN CA C 49.772 0.000 .
573 . 66 ASN CB C 36.674 0.000 .
574 . 66 ASN N N 125.041 0.000 .
575 . 66 ASN ND2 N 113.580 0.000 .
576 . 67 GLN H H 8.646 0.000 .
577 . 67 GLN HA H 3.926 0.000 .
578 . 67 GLN HB2 H 2.043 0.000 .
579 . 67 GLN HB3 H 1.982 0.000 .
580 . 67 GLN HG2 H 2.309 0.000 .
581 . 67 GLN HG3 H 2.264 0.000 .
582 . 67 GLN HE21 H 6.812 0.000 .
583 . 67 GLN HE22 H 7.546 0.000 .
584 . 67 GLN CA C 55.484 0.000 .
585 . 67 GLN CB C 25.597 0.000 .
586 . 67 GLN CG C 30.765 0.000 .
587 . 67 GLN N N 120.733 0.000 .
588 . 67 GLN NE2 N 110.924 0.000 .
589 . 68 ASP H H 8.249 0.000 .
590 . 68 ASP HA H 4.695 0.000 .
591 . 68 ASP HB2 H 2.591 0.000 .
592 . 68 ASP HB3 H 2.709 0.000 .
593 . 68 ASP CA C 51.096 0.000 .
594 . 68 ASP CB C 38.220 0.000 .
595 . 68 ASP N N 117.332 0.000 .
596 . 69 SER H H 7.573 0.000 .
597 . 69 SER HA H 4.328 0.000 .
598 . 69 SER HB2 H 3.768 0.000 .
599 . 69 SER HB3 H 3.768 0.000 .
600 . 69 SER CA C 56.762 0.000 .
601 . 69 SER CB C 61.715 0.000 .
602 . 69 SER N N 115.788 0.000 .
603 . 70 GLU H H 8.442 0.000 .
604 . 70 GLU HA H 4.428 0.000 .
605 . 70 GLU HB2 H 1.777 0.000 .
606 . 70 GLU HB3 H 1.777 0.000 .
607 . 70 GLU HG2 H 1.966 0.000 .
608 . 70 GLU HG3 H 2.093 0.000 .
609 . 70 GLU CA C 52.977 0.000 .
610 . 70 GLU CB C 28.289 0.000 .
611 . 70 GLU CG C 33.392 0.000 .
612 . 70 GLU N N 122.015 0.000 .
613 . 71 LEU H H 9.347 0.000 .
614 . 71 LEU HA H 4.436 0.000 .
615 . 71 LEU HB2 H 1.849 0.000 .
616 . 71 LEU HB3 H 1.194 0.000 .
617 . 71 LEU HG H 1.422 0.000 .
618 . 71 LEU HD1 H 0.401 0.000 .
619 . 71 LEU CA C 52.729 0.000 .
620 . 71 LEU CB C 39.754 0.000 .
621 . 71 LEU CG C 23.714 0.000 .
622 . 71 LEU CD1 C 23.611 0.000 .
623 . 71 LEU CD2 C 21.425 0.000 .
624 . 71 LEU N N 124.856 0.000 .
625 . 72 LYS H H 8.391 0.000 .
626 . 72 LYS HA H 4.836 0.000 .
627 . 72 LYS HB2 H 1.959 0.000 .
628 . 72 LYS HB3 H 1.959 0.000 .
629 . 72 LYS HG2 H 1.497 0.000 .
630 . 72 LYS HG3 H 1.497 0.000 .
631 . 72 LYS HD2 H 1.699 0.000 .
632 . 72 LYS HD3 H 1.699 0.000 .
633 . 72 LYS HE2 H 2.951 0.000 .
634 . 72 LYS HE3 H 2.951 0.000 .
635 . 72 LYS CA C 52.795 0.000 .
636 . 72 LYS CB C 30.116 0.000 .
637 . 72 LYS CG C 22.748 0.000 .
638 . 72 LYS CD C 26.003 0.000 .
639 . 72 LYS CE C 39.225 0.000 .
640 . 72 LYS N N 122.221 0.000 .
641 . 73 PHE H H 9.321 0.000 .
642 . 73 PHE HA H 3.546 0.000 .
643 . 73 PHE HB2 H 2.720 0.000 .
644 . 73 PHE HB3 H 2.720 0.000 .
645 . 73 PHE CA C 60.289 0.000 .
646 . 73 PHE CB C 36.033 0.000 .
647 . 73 PHE N N 122.067 0.000 .
648 . 74 ASN H H 8.676 0.000 .
649 . 74 ASN HA H 3.927 0.000 .
650 . 74 ASN HB2 H 2.676 0.000 .
651 . 74 ASN HB3 H 2.676 0.000 .
652 . 74 ASN HD21 H 6.973 0.000 .
653 . 74 ASN HD22 H 7.654 0.000 .
654 . 74 ASN CA C 54.190 0.000 .
655 . 74 ASN CB C 34.882 0.000 .
656 . 74 ASN N N 113.655 0.000 .
657 . 74 ASN ND2 N 113.472 0.000 .
658 . 75 GLU H H 7.303 0.000 .
659 . 75 GLU HA H 4.177 0.000 .
660 . 75 GLU HB2 H 2.104 0.000 .
661 . 75 GLU HB3 H 2.104 0.000 .
662 . 75 GLU HG2 H 2.329 0.000 .
663 . 75 GLU HG3 H 2.329 0.000 .
664 . 75 GLU CA C 57.162 0.000 .
665 . 75 GLU CB C 27.604 0.000 .
666 . 75 GLU CG C 34.144 0.000 .
667 . 75 GLU N N 120.658 0.000 .
668 . 77 TRP H H 8.669 0.000 .
669 . 77 TRP HA H 3.426 0.000 .
670 . 77 TRP HB2 H 2.771 0.000 .
671 . 77 TRP HB3 H 2.771 0.000 .
672 . 77 TRP HD1 H 6.868 0.000 .
673 . 77 TRP HE1 H 8.550 0.000 .
674 . 77 TRP HE3 H 6.651 0.000 .
675 . 77 TRP HZ2 H 5.721 0.000 .
676 . 77 TRP HZ3 H 7.047 0.000 .
677 . 77 TRP HH2 H 6.261 0.000 .
678 . 77 TRP CA C 58.026 0.000 .
679 . 77 TRP CB C 25.931 0.000 .
680 . 77 TRP N N 119.349 0.000 .
681 . 77 TRP NE1 N 130.000 0.000 .
682 . 78 ARG H H 7.900 0.000 .
683 . 78 ARG HA H 4.066 0.000 .
684 . 78 ARG HB2 H 1.577 0.000 .
685 . 78 ARG HB3 H 1.577 0.000 .
686 . 78 ARG HG2 H 1.692 0.000 .
687 . 78 ARG HG3 H 1.692 0.000 .
688 . 78 ARG HD2 H 3.002 0.000 .
689 . 78 ARG HD3 H 3.002 0.000 .
690 . 78 ARG CA C 57.344 0.000 .
691 . 78 ARG CB C 27.420 0.000 .
692 . 78 ARG CG C 29.301 0.000 .
693 . 78 ARG CD C 39.172 0.000 .
694 . 78 ARG N N 120.067 0.000 .
695 . 79 LEU H H 8.112 0.000 .
696 . 79 LEU HA H 4.431 0.000 .
697 . 79 LEU HB2 H 2.892 0.000 .
698 . 79 LEU HB3 H 2.892 0.000 .
699 . 79 LEU HG H 1.633 0.000 .
700 . 79 LEU HD1 H 0.776 0.000 .
701 . 79 LEU CA C 55.606 0.000 .
702 . 79 LEU CB C 39.150 0.000 .
703 . 79 LEU CG C 26.522 0.000 .
704 . 79 LEU CD1 C 24.869 0.000 .
705 . 79 LEU N N 120.136 0.000 .
706 . 80 ILE H H 8.199 0.000 .
707 . 80 ILE HA H 3.372 0.000 .
708 . 80 ILE HB H 1.583 0.000 .
709 . 80 ILE HG12 H 0.600 0.000 .
710 . 80 ILE HG13 H 0.548 0.000 .
711 . 80 ILE HG2 H 0.495 0.000 .
712 . 80 ILE HD1 H 0.267 0.000 .
713 . 80 ILE CA C 60.737 0.000 .
714 . 80 ILE CB C 31.770 0.000 .
715 . 80 ILE CG1 C 23.707 0.000 .
716 . 80 ILE CG2 C 14.946 0.000 .
717 . 80 ILE CD1 C 6.119 0.000 .
718 . 80 ILE N N 118.106 0.000 .
719 . 81 GLY H H 7.396 0.000 .
720 . 81 GLY HA2 H 1.763 0.000 .
721 . 81 GLY HA3 H 2.252 0.000 .
722 . 81 GLY CA C 42.608 0.000 .
723 . 81 GLY N N 106.896 0.000 .
724 . 82 GLU H H 7.333 0.000 .
725 . 82 GLU HA H 3.799 0.000 .
726 . 82 GLU HB2 H 2.055 0.000 .
727 . 82 GLU HB3 H 2.055 0.000 .
728 . 82 GLU HG2 H 2.105 0.000 .
729 . 82 GLU HG3 H 2.105 0.000 .
730 . 82 GLU CA C 55.577 0.000 .
731 . 82 GLU CB C 35.377 0.000 .
732 . 82 GLU CG C 33.036 0.000 .
733 . 82 GLU N N 118.970 0.000 .
734 . 83 LEU H H 7.761 0.000 .
735 . 83 LEU HA H 4.070 0.000 .
736 . 83 LEU HD1 H 0.791 0.000 .
737 . 83 LEU HD2 H 0.601 0.000 .
738 . 83 LEU CA C 57.515 0.000 .
739 . 83 LEU CB C 37.829 0.000 .
740 . 83 LEU N N 119.647 0.000 .
741 . 84 ALA H H 8.168 0.000 .
742 . 84 ALA HA H 3.659 0.000 .
743 . 84 ALA HB H 0.803 0.000 .
744 . 84 ALA CA C 51.370 0.000 .
745 . 84 ALA CB C 15.242 0.000 .
746 . 84 ALA N N 120.115 0.000 .
747 . 85 LYS H H 7.223 0.000 .
748 . 85 LYS HA H 3.430 0.000 .
749 . 85 LYS HB2 H 1.733 0.000 .
750 . 85 LYS HB3 H 1.733 0.000 .
751 . 85 LYS HG2 H 1.325 0.000 .
752 . 85 LYS HG3 H 1.325 0.000 .
753 . 85 LYS HD2 H 1.623 0.000 .
754 . 85 LYS HD3 H 1.623 0.000 .
755 . 85 LYS HE2 H 2.907 0.000 .
756 . 85 LYS HE3 H 2.907 0.000 .
757 . 85 LYS CA C 56.680 0.000 .
758 . 85 LYS CB C 29.483 0.000 .
759 . 85 LYS CG C 22.277 0.000 .
760 . 85 LYS CD C 26.324 0.000 .
761 . 85 LYS CE C 39.127 0.000 .
762 . 85 LYS N N 115.981 0.000 .
763 . 86 GLU H H 7.603 0.000 .
764 . 86 GLU HA H 3.916 0.000 .
765 . 86 GLU HB2 H 1.776 0.000 .
766 . 86 GLU HB3 H 1.776 0.000 .
767 . 86 GLU HG2 H 2.154 0.000 .
768 . 86 GLU HG3 H 2.154 0.000 .
769 . 86 GLU CA C 54.674 0.000 .
770 . 86 GLU CB C 26.318 0.000 .
771 . 86 GLU CG C 34.544 0.000 .
772 . 86 GLU N N 117.457 0.000 .
773 . 87 ILE H H 7.471 0.000 .
774 . 87 ILE HA H 3.647 0.000 .
775 . 87 ILE HB H 1.740 0.000 .
776 . 87 ILE HG12 H 1.446 0.000 .
777 . 87 ILE HG13 H 1.446 0.000 .
778 . 87 ILE HG2 H 0.764 0.000 .
779 . 87 ILE HD1 H 0.716 0.000 .
780 . 87 ILE CA C 60.995 0.000 .
781 . 87 ILE CB C 35.181 0.000 .
782 . 87 ILE CG1 C 25.812 0.000 .
783 . 87 ILE CG2 C 14.548 0.000 .
784 . 87 ILE CD1 C 10.807 0.000 .
785 . 87 ILE N N 119.085 0.000 .
786 . 88 ARG H H 7.683 0.000 .
787 . 88 ARG HA H 3.863 0.000 .
788 . 88 ARG HB2 H 1.768 0.000 .
789 . 88 ARG HB3 H 1.768 0.000 .
790 . 88 ARG HG2 H 1.582 0.000 .
791 . 88 ARG HG3 H 1.582 0.000 .
792 . 88 ARG CA C 54.426 0.000 .
793 . 88 ARG CB C 26.970 0.000 .
794 . 88 ARG CG C 32.705 0.000 .
795 . 88 ARG CD C 38.521 0.000 .
796 . 88 ARG N N 120.388 0.000 .
797 . 89 LYS H H 7.603 0.000 .
798 . 89 LYS HA H 3.970 0.000 .
799 . 89 LYS HB2 H 1.717 0.000 .
800 . 89 LYS HB3 H 1.640 0.000 .
801 . 89 LYS HG2 H 1.257 0.000 .
802 . 89 LYS HG3 H 1.295 0.000 .
803 . 89 LYS HD2 H 1.595 0.000 .
804 . 89 LYS HD3 H 1.556 0.000 .
805 . 89 LYS HE2 H 2.882 0.000 .
806 . 89 LYS HE3 H 2.882 0.000 .
807 . 89 LYS CA C 54.833 0.000 .
808 . 89 LYS CB C 29.970 0.000 .
809 . 89 LYS CG C 21.698 0.000 .
810 . 89 LYS CD C 26.288 0.000 .
811 . 89 LYS CE C 39.254 0.000 .
812 . 89 LYS N N 119.521 0.000 .
813 . 92 ASP H H 7.965 0.000 .
814 . 92 ASP HA H 4.428 0.000 .
815 . 92 ASP HB2 H 2.496 0.000 .
816 . 92 ASP HB3 H 2.496 0.000 .
817 . 92 ASP CA C 52.022 0.000 .
818 . 92 ASP CB C 38.071 0.000 .
819 . 92 ASP N N 120.212 0.000 .
820 . 93 LEU H H 7.821 0.000 .
821 . 93 LEU HA H 4.100 0.000 .
822 . 93 LEU HB2 H 1.484 0.000 .
823 . 93 LEU HB3 H 1.484 0.000 .
824 . 93 LEU HG H 1.508 0.000 .
825 . 93 LEU HD1 H 0.766 0.000 .
826 . 93 LEU HD2 H 0.716 0.000 .
827 . 93 LEU CA C 52.480 0.000 .
828 . 93 LEU CB C 38.830 0.000 .
829 . 93 LEU CG C 24.101 0.000 .
830 . 93 LEU CD1 C 21.915 0.000 .
831 . 93 LEU CD2 C 20.828 0.000 .
832 . 93 LEU N N 121.273 0.000 .
833 . 94 LYS H H 7.974 0.000 .
834 . 94 LYS HA H 4.027 0.000 .
835 . 94 LYS HB2 H 1.675 0.000 .
836 . 94 LYS HB3 H 1.627 0.000 .
837 . 94 LYS HG2 H 1.301 0.000 .
838 . 94 LYS HG3 H 1.255 0.000 .
839 . 94 LYS HD2 H 1.561 0.000 .
840 . 94 LYS HD3 H 1.512 0.000 .
841 . 94 LYS HE2 H 2.888 0.000 .
842 . 94 LYS HE3 H 2.888 0.000 .
843 . 94 LYS CA C 53.302 0.000 .
844 . 94 LYS CB C 29.807 0.000 .
845 . 94 LYS CG C 21.813 0.000 .
846 . 94 LYS CD C 26.403 0.000 .
847 . 94 LYS CE C 39.025 0.000 .
848 . 94 LYS N N 120.753 0.000 .
849 . 95 ILE H H 8.026 0.000 .
850 . 95 ILE HA H 4.016 0.000 .
851 . 95 ILE HB H 1.736 0.000 .
852 . 95 ILE HG12 H 1.357 0.000 .
853 . 95 ILE HG13 H 1.357 0.000 .
854 . 95 ILE HG2 H 0.774 0.000 .
855 . 95 ILE HD1 H 0.733 0.000 .
856 . 95 ILE CA C 58.929 0.000 .
857 . 95 ILE CB C 35.765 0.000 .
858 . 95 ILE CG1 C 24.452 0.000 .
859 . 95 ILE CG2 C 14.699 0.000 .
860 . 95 ILE CD1 C 9.994 0.000 .
861 . 95 ILE N N 121.835 0.000 .
862 . 96 ARG H H 7.833 0.000 .
863 . 96 ARG HA H 4.018 0.000 .
864 . 96 ARG HB2 H 1.754 0.000 .
865 . 96 ARG HB3 H 1.754 0.000 .
866 . 96 ARG HG2 H 1.561 0.000 .
867 . 96 ARG HG3 H 1.561 0.000 .
868 . 96 ARG HD2 H 2.882 0.000 .
869 . 96 ARG HD3 H 2.882 0.000 .
870 . 96 ARG CA C 54.809 0.000 .
871 . 96 ARG CB C 28.617 0.000 .
872 . 96 ARG CG C 26.453 0.000 .
873 . 96 ARG CD C 39.284 0.000 .
874 . 96 ARG N N 129.343 0.000 .
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