data_6160
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 6160
_Entry.Title
;
Structural and biochemical evidence for disulfide bond heterogeneity in active forms of the somatomedin B domain of human vitronectin
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2004-03-24
_Entry.Accession_date 2003-03-25
_Entry.Last_release_date 2004-03-25
_Entry.Original_release_date 2004-03-25
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.0.16
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 Y. Kamikubo . . . . 6160
2 R.N. 'De Guzman' . . . . 6160
3 G. Kroon . . . . 6160
4 . Curriden . . . . 6160
5 J. Neels . . . . 6160
6 P. Dawson . . . . 6160
7 S. Oldziej . . . . 6160
8 A. Jagielska . . . . 6160
9 H.A. Scheraga . . . . 6160
10 D.J. Loskutoff . . . . 6160
11 H.J. Dyson . . . . 6160
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 6160
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'15N chemical shifts' 53 6160
'1H chemical shifts' 304 6160
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2004-06-29 . original BMRB . 6160
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 6160
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 15157085
_Citation.Full_citation .
_Citation.Title
;
Disulfide Bonding Arrangements in Active Forms of the Somatomedin B Domain of Human Vitronectin
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Biochemistry
_Citation.Journal_name_full .
_Citation.Journal_volume 43
_Citation.Journal_issue 21
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 6519
_Citation.Page_last 6534
_Citation.Year 2004
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Y. Kamikubo . . . . 6160 1
2 R. 'De Guzman' . . . . 6160 1
3 G. Kroon . . . . 6160 1
4 S. Curriden . . . . 6160 1
5 J. Neels . . . . 6160 1
6 M. Churchill . . . . 6160 1
7 P. Dawson . . . . 6160 1
8 S. Oldziej . . . . 6160 1
9 A. Jagielska . . . . 6160 1
10 H. Scheraga . . . . 6160 1
11 D. Loskutoff . . . . 6160 1
12 H. Dyson . . . . 6160 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'somatomedin B domain' 6160 1
vitronectin 6160 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 6160
_Assembly.ID 1
_Assembly.Name 'somatomedin B domain of vitronectin monomer'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'all disulfide bound'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 6160 1
stop_
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 'somatomedin B domain of vitronectin' 1 $somatomedin_B . . . native . . . . . 6160 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_asym_ID_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_asym_ID_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 6160 1
2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 6160 1
3 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 6160 1
4 disulfide single . 1 . 1 CYS 25 25 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . . . 6160 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'somatomedin B domain of vitronectin monomer' abbreviation 6160 1
'somatomedin B domain of vitronectin monomer' system 6160 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_somatomedin_B
_Entity.Sf_category entity
_Entity.Sf_framecode somatomedin_B
_Entity.Entry_ID 6160
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'somatomedin B domain of vitronectin'
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
DQESCKGRCTEGFNVDKKCQ
CDELCSYYQSCCTDYTAECK
PQVTRGDVFTM
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 51
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details
;
other two possible disulfide bonds linkages:
single disulfide "somatomedin B domain of vitronectin" 5 CYS SG "somatomedin B domain of vitronectin" 9 CYS SG
single disulfide "somatomedin B domain of vitronectin" 19 CYS SG "somatomedin B domain of vitronectin" 21 CYS SG
single disulfide "somatomedin B domain of vitronectin" 25 CYS SG "somatomedin B domain of vitronectin" 31 CYS SG
single disulfide "somatomedin B domain of vitronectin" 32 CYS SG "somatomedin B domain of vitronectin" 39 CYS SG
or
single disulfide "somatomedin B domain of vitronectin" 5 CYS SG "somatomedin B domain of vitronectin" 39 CYS SG
single disulfide "somatomedin B domain of vitronectin" 9 CYS SG "somatomedin B domain of vitronectin" 21 CYS SG
single disulfide "somatomedin B domain of vitronectin" 19 CYS SG "somatomedin B domain of vitronectin" 32 CYS SG
single disulfide "somatomedin B domain of vitronectin" 25 CYS SG "somatomedin B domain of vitronectin" 31 CYS SG
;
_Entity.DB_query_date 2008-08-19
_Entity.DB_query_revised_last_date 2008-08-19
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
. . BMRB 15271 . SMB . . . . . 92.16 53 100.00 100.00 1.45e-18 . . . . 6160 1
. . PDB 1OC0 . 'Plasminogen Activator Inhibitor-1 Complex With Somatomedin B Domain Of Vitronectin' . . . . . 100.00 51 100.00 100.00 3.18e-21 . . . . 6160 1
. . PDB 1S4G . 'Somatomedin-B Domain Of Human Plasma Vitronectin.' . . . . . 100.00 51 100.00 100.00 3.18e-21 . . . . 6160 1
. . PDB 1SSU .
;
Structural And Biochemical Evidence For Disulfide Bond Heterogeneity In Active Forms Of The Somatomedin B Domain Of Human Vitronectin
;
. . . . . 100.00 51 100.00 100.00 3.18e-21 . . . . 6160 1
. . PDB 2JQ8 . 'Solution Structure Of The Somatomedin B Domain From Vitronectin Produced In Pichia Pastoris' . . . . . 92.16 53 100.00 100.00 1.45e-18 . . . . 6160 1
. . PDB 3BT1 . 'Structure Of Urokinase Receptor, Urokinase And Vitronectin Complex' . . . . . 78.43 40 100.00 100.00 1.96e-14 . . . . 6160 1
. . PDB 3BT2 . 'Structure Of Urokinase Receptor, Urokinase And Vitronectin Complex' . . . . . 78.43 40 100.00 100.00 1.96e-14 . . . . 6160 1
. . DBJ BAG35807 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 478 100.00 100.00 3.28e-23 . . . . 6160 1
. . EMBL CAA26933 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 478 100.00 100.00 3.26e-23 . . . . 6160 1
. . EMBL CAA28659 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 478 100.00 100.00 3.20e-23 . . . . 6160 1
. . EMBL CAI29588 . 'hypothetical protein [Pongo abelii]' . . . . . 100.00 478 98.04 98.04 9.72e-23 . . . . 6160 1
. . GenBank AAH05046 . 'Vitronectin [Homo sapiens]' . . . . . 100.00 478 100.00 100.00 3.31e-23 . . . . 6160 1
. . GenBank AAK60270 . 'vitronectin [Homo sapiens]' . . . . . 100.00 478 100.00 100.00 3.28e-23 . . . . 6160 1
. . GenBank ABM84320 . 'vitronectin [synthetic construct]' . . . . . 100.00 478 100.00 100.00 3.31e-23 . . . . 6160 1
. . GenBank ABM87715 . 'vitronectin [synthetic construct]' . . . . . 100.00 478 100.00 100.00 3.31e-23 . . . . 6160 1
. . GenBank EAW51082 . 'vitronectin [Homo sapiens]' . . . . . 100.00 478 100.00 100.00 3.31e-23 . . . . 6160 1
. . REF NP_000629 . 'vitronectin precursor [Homo sapiens]' . . . . . 100.00 478 100.00 100.00 3.28e-23 . . . . 6160 1
. . REF XP_001106884 . 'PREDICTED: vitronectin [Macaca mulatta]' . . . . . 100.00 479 98.04 98.04 1.02e-22 . . . . 6160 1
. . REF XP_001146731 . 'PREDICTED: vitronectin isoform 3 [Pan troglodytes]' . . . . . 100.00 478 98.04 98.04 1.01e-22 . . . . 6160 1
. . REF XP_001146795 . 'PREDICTED: vitronectin isoform 4 [Pan troglodytes]' . . . . . 100.00 478 98.04 98.04 1.01e-22 . . . . 6160 1
. . REF XP_001146856 . 'PREDICTED: vitronectin isoform 5 [Pan troglodytes]' . . . . . 100.00 478 98.04 98.04 1.01e-22 . . . . 6160 1
. . SWISS-PROT P04004 .
;
Vitronectin precursor (Serum-spreading factor) (S-protein) (V75) [Contains: Vitronectin V65 subunit; Vitronectin V10 subunit; Somatomedin-B]
;
. . . . . 100.00 478 100.00 100.00 3.28e-23 . . . . 6160 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'somatomedin B domain of vitronectin' abbreviation 6160 1
'somatomedin B domain of vitronectin' common 6160 1
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 ASP . 6160 1
2 2 GLN . 6160 1
3 3 GLU . 6160 1
4 4 SER . 6160 1
5 5 CYS . 6160 1
6 6 LYS . 6160 1
7 7 GLY . 6160 1
8 8 ARG . 6160 1
9 9 CYS . 6160 1
10 10 THR . 6160 1
11 11 GLU . 6160 1
12 12 GLY . 6160 1
13 13 PHE . 6160 1
14 14 ASN . 6160 1
15 15 VAL . 6160 1
16 16 ASP . 6160 1
17 17 LYS . 6160 1
18 18 LYS . 6160 1
19 19 CYS . 6160 1
20 20 GLN . 6160 1
21 21 CYS . 6160 1
22 22 ASP . 6160 1
23 23 GLU . 6160 1
24 24 LEU . 6160 1
25 25 CYS . 6160 1
26 26 SER . 6160 1
27 27 TYR . 6160 1
28 28 TYR . 6160 1
29 29 GLN . 6160 1
30 30 SER . 6160 1
31 31 CYS . 6160 1
32 32 CYS . 6160 1
33 33 THR . 6160 1
34 34 ASP . 6160 1
35 35 TYR . 6160 1
36 36 THR . 6160 1
37 37 ALA . 6160 1
38 38 GLU . 6160 1
39 39 CYS . 6160 1
40 40 LYS . 6160 1
41 41 PRO . 6160 1
42 42 GLN . 6160 1
43 43 VAL . 6160 1
44 44 THR . 6160 1
45 45 ARG . 6160 1
46 46 GLY . 6160 1
47 47 ASP . 6160 1
48 48 VAL . 6160 1
49 49 PHE . 6160 1
50 50 THR . 6160 1
51 51 MET . 6160 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. ASP 1 1 6160 1
. GLN 2 2 6160 1
. GLU 3 3 6160 1
. SER 4 4 6160 1
. CYS 5 5 6160 1
. LYS 6 6 6160 1
. GLY 7 7 6160 1
. ARG 8 8 6160 1
. CYS 9 9 6160 1
. THR 10 10 6160 1
. GLU 11 11 6160 1
. GLY 12 12 6160 1
. PHE 13 13 6160 1
. ASN 14 14 6160 1
. VAL 15 15 6160 1
. ASP 16 16 6160 1
. LYS 17 17 6160 1
. LYS 18 18 6160 1
. CYS 19 19 6160 1
. GLN 20 20 6160 1
. CYS 21 21 6160 1
. ASP 22 22 6160 1
. GLU 23 23 6160 1
. LEU 24 24 6160 1
. CYS 25 25 6160 1
. SER 26 26 6160 1
. TYR 27 27 6160 1
. TYR 28 28 6160 1
. GLN 29 29 6160 1
. SER 30 30 6160 1
. CYS 31 31 6160 1
. CYS 32 32 6160 1
. THR 33 33 6160 1
. ASP 34 34 6160 1
. TYR 35 35 6160 1
. THR 36 36 6160 1
. ALA 37 37 6160 1
. GLU 38 38 6160 1
. CYS 39 39 6160 1
. LYS 40 40 6160 1
. PRO 41 41 6160 1
. GLN 42 42 6160 1
. VAL 43 43 6160 1
. THR 44 44 6160 1
. ARG 45 45 6160 1
. GLY 46 46 6160 1
. ASP 47 47 6160 1
. VAL 48 48 6160 1
. PHE 49 49 6160 1
. THR 50 50 6160 1
. MET 51 51 6160 1
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID 6160
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $somatomedin_B . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 6160 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source
_Entity_experimental_src_list.Entry_ID 6160
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $somatomedin_B . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . 6160 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 6160
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'somatomedin B domain of vitronectin' [U-15N] . . 1 $somatomedin_B . . 0.5 . . mM . . . . 6160 1
2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 6160 1
stop_
save_
#######################
# Sample conditions #
#######################
save_Conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode Conditions_1
_Sample_condition_list.Entry_ID 6160
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 7.5 0.1 pH 6160 1
temperature 293 1 K 6160 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 6160
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 6160
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 900
save_
save_NMR_spectrometer_3
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_3
_NMR_spectrometer.Entry_ID 6160
_NMR_spectrometer.ID 3
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 750
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 6160
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer_1 Bruker DRX . 600 . . . 6160 1
2 NMR_spectrometer_2 Bruker DRX . 900 . . . 6160 1
3 NMR_spectrometer_3 Bruker DMX . 750 . . . 6160 1
stop_
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID 6160
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '3D 15N TOCSY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Conditions_1 . . . . . . . . . . . . . . . . . . . . . 6160 1
2 '3D 15N NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Conditions_1 . . . . . . . . . . . . . . . . . . . . . 6160 1
3 '2D 1QF COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Conditions_1 . . . . . . . . . . . . . . . . . . . . . 6160 1
4 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Conditions_1 . . . . . . . . . . . . . . . . . . . . . 6160 1
5 '2QF COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Conditions_1 . . . . . . . . . . . . . . . . . . . . . 6160 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 6160
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.00000 . . . . . 6160 1
N 15 DSS protons . . . . ppm . . indirect . . . . . . 6160 1
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_protein_shifts
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode protein_shifts
_Assigned_chem_shift_list.Entry_ID 6160
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details
;
the C-terminal methionine is a HOMOSERINE LACTONE, so therefore the side chain
resonances will be out of range
;
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '3D 15N TOCSY-HSQC' 1 $sample_1 . 6160 1
2 '3D 15N NOESY-HSQC' 1 $sample_1 . 6160 1
3 '2D 1QF COSY' 1 $sample_1 . 6160 1
4 '2D NOESY' 1 $sample_1 . 6160 1
5 '2QF COSY' 1 $sample_1 . 6160 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 ASP HA H 1 4.100 0.01 . 1 . . . . . 1 . . . 6160 1
2 . 1 1 1 1 ASP HB3 H 1 2.710 0.01 . 2 . . . . . 1 . . . 6160 1
3 . 1 1 1 1 ASP HB2 H 1 2.610 0.01 . 2 . . . . . 1 . . . 6160 1
4 . 1 1 2 2 GLN H H 1 8.310 0.01 . 1 . . . . . 2 . . . 6160 1
5 . 1 1 2 2 GLN HA H 1 4.218 0.01 . 1 . . . . . 2 . . . 6160 1
6 . 1 1 2 2 GLN HB3 H 1 2.050 0.01 . 2 . . . . . 2 . . . 6160 1
7 . 1 1 2 2 GLN HB2 H 1 2.071 0.01 . 2 . . . . . 2 . . . 6160 1
8 . 1 1 2 2 GLN HG3 H 1 2.220 0.01 . 2 . . . . . 2 . . . 6160 1
9 . 1 1 2 2 GLN HG2 H 1 2.280 0.01 . 2 . . . . . 2 . . . 6160 1
10 . 1 1 2 2 GLN NE2 N 15 112.460 0.1 . 1 . . . . . 2 . . . 6160 1
11 . 1 1 2 2 GLN HE21 H 1 7.514 0.01 . 2 . . . . . 2 . . . 6160 1
12 . 1 1 2 2 GLN HE22 H 1 6.824 0.01 . 2 . . . . . 2 . . . 6160 1
13 . 1 1 3 3 GLU N N 15 121.360 0.1 . 1 . . . . . 3 . . . 6160 1
14 . 1 1 3 3 GLU H H 1 8.510 0.01 . 1 . . . . . 3 . . . 6160 1
15 . 1 1 3 3 GLU HA H 1 4.314 0.01 . 1 . . . . . 3 . . . 6160 1
16 . 1 1 3 3 GLU HB3 H 1 1.892 0.01 . 2 . . . . . 3 . . . 6160 1
17 . 1 1 3 3 GLU HB2 H 1 2.057 0.01 . 2 . . . . . 3 . . . 6160 1
18 . 1 1 3 3 GLU HG3 H 1 2.275 0.01 . 2 . . . . . 3 . . . 6160 1
19 . 1 1 3 3 GLU HG2 H 1 2.135 0.01 . 2 . . . . . 3 . . . 6160 1
20 . 1 1 4 4 SER N N 15 114.940 0.1 . 1 . . . . . 4 . . . 6160 1
21 . 1 1 4 4 SER H H 1 7.913 0.01 . 1 . . . . . 4 . . . 6160 1
22 . 1 1 4 4 SER HA H 1 4.906 0.01 . 1 . . . . . 4 . . . 6160 1
23 . 1 1 4 4 SER HB3 H 1 3.703 0.01 . 2 . . . . . 4 . . . 6160 1
24 . 1 1 4 4 SER HB2 H 1 3.344 0.01 . 2 . . . . . 4 . . . 6160 1
25 . 1 1 5 5 CYS N N 15 127.780 0.1 . 1 . . . . . 5 . . . 6160 1
26 . 1 1 5 5 CYS H H 1 11.227 0.01 . 1 . . . . . 5 . . . 6160 1
27 . 1 1 5 5 CYS HA H 1 4.729 0.01 . 1 . . . . . 5 . . . 6160 1
28 . 1 1 5 5 CYS HB3 H 1 2.169 0.01 . 2 . . . . . 5 . . . 6160 1
29 . 1 1 5 5 CYS HB2 H 1 3.450 0.01 . 2 . . . . . 5 . . . 6160 1
30 . 1 1 6 6 LYS N N 15 123.930 0.1 . 1 . . . . . 6 . . . 6160 1
31 . 1 1 6 6 LYS H H 1 8.733 0.01 . 1 . . . . . 6 . . . 6160 1
32 . 1 1 6 6 LYS HA H 1 3.720 0.01 . 1 . . . . . 6 . . . 6160 1
33 . 1 1 6 6 LYS HB3 H 1 1.488 0.01 . 2 . . . . . 6 . . . 6160 1
34 . 1 1 6 6 LYS HB2 H 1 1.406 0.01 . 2 . . . . . 6 . . . 6160 1
35 . 1 1 6 6 LYS HG3 H 1 1.128 0.01 . 2 . . . . . 6 . . . 6160 1
36 . 1 1 6 6 LYS HG2 H 1 1.238 0.01 . 2 . . . . . 6 . . . 6160 1
37 . 1 1 6 6 LYS HD3 H 1 1.522 0.01 . 2 . . . . . 6 . . . 6160 1
38 . 1 1 6 6 LYS HD2 H 1 1.746 0.01 . 2 . . . . . 6 . . . 6160 1
39 . 1 1 6 6 LYS HE2 H 1 2.848 0.01 . 2 . . . . . 6 . . . 6160 1
40 . 1 1 7 7 GLY N N 15 115.970 0.1 . 1 . . . . . 7 . . . 6160 1
41 . 1 1 7 7 GLY H H 1 9.108 0.01 . 1 . . . . . 7 . . . 6160 1
42 . 1 1 7 7 GLY HA3 H 1 3.995 0.01 . 2 . . . . . 7 . . . 6160 1
43 . 1 1 7 7 GLY HA2 H 1 3.747 0.01 . 2 . . . . . 7 . . . 6160 1
44 . 1 1 8 8 ARG N N 15 118.540 0.1 . 1 . . . . . 8 . . . 6160 1
45 . 1 1 8 8 ARG H H 1 8.300 0.01 . 1 . . . . . 8 . . . 6160 1
46 . 1 1 8 8 ARG HA H 1 4.501 0.01 . 1 . . . . . 8 . . . 6160 1
47 . 1 1 8 8 ARG HB3 H 1 1.520 0.01 . 2 . . . . . 8 . . . 6160 1
48 . 1 1 8 8 ARG HB2 H 1 1.451 0.01 . 2 . . . . . 8 . . . 6160 1
49 . 1 1 8 8 ARG HG3 H 1 1.480 0.01 . 2 . . . . . 8 . . . 6160 1
50 . 1 1 8 8 ARG HG2 H 1 2.156 0.01 . 2 . . . . . 8 . . . 6160 1
51 . 1 1 8 8 ARG HD3 H 1 3.275 0.01 . 2 . . . . . 8 . . . 6160 1
52 . 1 1 8 8 ARG HD2 H 1 3.434 0.01 . 2 . . . . . 8 . . . 6160 1
53 . 1 1 8 8 ARG HE H 1 7.842 0.01 . 1 . . . . . 8 . . . 6160 1
54 . 1 1 8 8 ARG HH11 H 1 6.738 0.01 . 1 . . . . . 8 . . . 6160 1
55 . 1 1 9 9 CYS N N 15 117.250 0.1 . 1 . . . . . 9 . . . 6160 1
56 . 1 1 9 9 CYS H H 1 8.479 0.01 . 1 . . . . . 9 . . . 6160 1
57 . 1 1 9 9 CYS HA H 1 4.500 0.01 . 1 . . . . . 9 . . . 6160 1
58 . 1 1 9 9 CYS HB3 H 1 2.870 0.01 . 2 . . . . . 9 . . . 6160 1
59 . 1 1 9 9 CYS HB2 H 1 3.220 0.01 . 2 . . . . . 9 . . . 6160 1
60 . 1 1 10 10 THR N N 15 107.950 0.1 . 1 . . . . . 10 . . . 6160 1
61 . 1 1 10 10 THR H H 1 8.242 0.01 . 1 . . . . . 10 . . . 6160 1
62 . 1 1 10 10 THR HA H 1 4.505 0.01 . 1 . . . . . 10 . . . 6160 1
63 . 1 1 10 10 THR HB H 1 4.455 0.01 . 1 . . . . . 10 . . . 6160 1
64 . 1 1 10 10 THR HG21 H 1 1.017 0.01 . 1 . . . . . 10 . . . 6160 1
65 . 1 1 10 10 THR HG22 H 1 1.017 0.01 . 1 . . . . . 10 . . . 6160 1
66 . 1 1 10 10 THR HG23 H 1 1.017 0.01 . 1 . . . . . 10 . . . 6160 1
67 . 1 1 11 11 GLU N N 15 122.390 0.1 . 1 . . . . . 11 . . . 6160 1
68 . 1 1 11 11 GLU H H 1 7.387 0.01 . 1 . . . . . 11 . . . 6160 1
69 . 1 1 11 11 GLU HA H 1 4.096 0.01 . 1 . . . . . 11 . . . 6160 1
70 . 1 1 11 11 GLU HB3 H 1 2.002 0.01 . 2 . . . . . 11 . . . 6160 1
71 . 1 1 11 11 GLU HB2 H 1 1.980 0.01 . 2 . . . . . 11 . . . 6160 1
72 . 1 1 11 11 GLU HG3 H 1 2.423 0.01 . 2 . . . . . 11 . . . 6160 1
73 . 1 1 11 11 GLU HG2 H 1 2.281 0.01 . 2 . . . . . 11 . . . 6160 1
74 . 1 1 12 12 GLY N N 15 109.550 0.1 . 1 . . . . . 12 . . . 6160 1
75 . 1 1 12 12 GLY H H 1 8.464 0.01 . 1 . . . . . 12 . . . 6160 1
76 . 1 1 12 12 GLY HA3 H 1 3.939 0.01 . 2 . . . . . 12 . . . 6160 1
77 . 1 1 12 12 GLY HA2 H 1 3.820 0.01 . 2 . . . . . 12 . . . 6160 1
78 . 1 1 13 13 PHE N N 15 121.360 0.1 . 1 . . . . . 13 . . . 6160 1
79 . 1 1 13 13 PHE H H 1 8.481 0.01 . 1 . . . . . 13 . . . 6160 1
80 . 1 1 13 13 PHE HA H 1 4.022 0.01 . 1 . . . . . 13 . . . 6160 1
81 . 1 1 13 13 PHE HB3 H 1 2.596 0.01 . 2 . . . . . 13 . . . 6160 1
82 . 1 1 13 13 PHE HB2 H 1 2.868 0.01 . 2 . . . . . 13 . . . 6160 1
83 . 1 1 13 13 PHE HD1 H 1 6.873 0.01 . 2 . . . . . 13 . . . 6160 1
84 . 1 1 13 13 PHE HE1 H 1 6.935 0.01 . 2 . . . . . 13 . . . 6160 1
85 . 1 1 13 13 PHE HZ H 1 6.910 0.01 . 1 . . . . . 13 . . . 6160 1
86 . 1 1 14 14 ASN N N 15 126.500 0.1 . 1 . . . . . 14 . . . 6160 1
87 . 1 1 14 14 ASN H H 1 8.136 0.01 . 1 . . . . . 14 . . . 6160 1
88 . 1 1 14 14 ASN HA H 1 4.506 0.01 . 1 . . . . . 14 . . . 6160 1
89 . 1 1 14 14 ASN HB3 H 1 2.554 0.01 . 2 . . . . . 14 . . . 6160 1
90 . 1 1 14 14 ASN HB2 H 1 2.416 0.01 . 2 . . . . . 14 . . . 6160 1
91 . 1 1 14 14 ASN ND2 N 15 112.140 0.1 . 1 . . . . . 14 . . . 6160 1
92 . 1 1 14 14 ASN HD21 H 1 6.898 0.01 . 2 . . . . . 14 . . . 6160 1
93 . 1 1 14 14 ASN HD22 H 1 7.602 0.01 . 2 . . . . . 14 . . . 6160 1
94 . 1 1 15 15 VAL N N 15 123.670 0.1 . 1 . . . . . 15 . . . 6160 1
95 . 1 1 15 15 VAL H H 1 8.287 0.01 . 1 . . . . . 15 . . . 6160 1
96 . 1 1 15 15 VAL HA H 1 3.532 0.01 . 1 . . . . . 15 . . . 6160 1
97 . 1 1 15 15 VAL HB H 1 2.038 0.01 . 1 . . . . . 15 . . . 6160 1
98 . 1 1 15 15 VAL HG21 H 1 0.908 0.01 . 2 . . . . . 15 . . . 6160 1
99 . 1 1 15 15 VAL HG22 H 1 0.908 0.01 . 2 . . . . . 15 . . . 6160 1
100 . 1 1 15 15 VAL HG23 H 1 0.908 0.01 . 2 . . . . . 15 . . . 6160 1
101 . 1 1 15 15 VAL HG11 H 1 0.807 0.01 . 2 . . . . . 15 . . . 6160 1
102 . 1 1 15 15 VAL HG12 H 1 0.807 0.01 . 2 . . . . . 15 . . . 6160 1
103 . 1 1 15 15 VAL HG13 H 1 0.807 0.01 . 2 . . . . . 15 . . . 6160 1
104 . 1 1 16 16 ASP N N 15 118.540 0.1 . 1 . . . . . 16 . . . 6160 1
105 . 1 1 16 16 ASP H H 1 7.889 0.01 . 1 . . . . . 16 . . . 6160 1
106 . 1 1 16 16 ASP HA H 1 4.482 0.01 . 1 . . . . . 16 . . . 6160 1
107 . 1 1 16 16 ASP HB3 H 1 2.378 0.01 . 2 . . . . . 16 . . . 6160 1
108 . 1 1 16 16 ASP HB2 H 1 2.597 0.01 . 2 . . . . . 16 . . . 6160 1
109 . 1 1 17 17 LYS N N 15 118.540 0.1 . 1 . . . . . 17 . . . 6160 1
110 . 1 1 17 17 LYS H H 1 7.257 0.01 . 1 . . . . . 17 . . . 6160 1
111 . 1 1 17 17 LYS HA H 1 4.476 0.01 . 1 . . . . . 17 . . . 6160 1
112 . 1 1 17 17 LYS HB3 H 1 1.616 0.01 . 2 . . . . . 17 . . . 6160 1
113 . 1 1 17 17 LYS HB2 H 1 1.835 0.01 . 2 . . . . . 17 . . . 6160 1
114 . 1 1 17 17 LYS HG3 H 1 1.235 0.01 . 2 . . . . . 17 . . . 6160 1
115 . 1 1 17 17 LYS HG2 H 1 1.061 0.01 . 2 . . . . . 17 . . . 6160 1
116 . 1 1 17 17 LYS HD3 H 1 1.562 0.01 . 2 . . . . . 17 . . . 6160 1
117 . 1 1 17 17 LYS HD2 H 1 1.451 0.01 . 2 . . . . . 17 . . . 6160 1
118 . 1 1 17 17 LYS HE3 H 1 2.720 0.01 . 2 . . . . . 17 . . . 6160 1
119 . 1 1 17 17 LYS HE2 H 1 2.818 0.01 . 2 . . . . . 17 . . . 6160 1
120 . 1 1 18 18 LYS N N 15 119.120 0.1 . 1 . . . . . 18 . . . 6160 1
121 . 1 1 18 18 LYS H H 1 8.794 0.01 . 1 . . . . . 18 . . . 6160 1
122 . 1 1 18 18 LYS HA H 1 3.989 0.01 . 1 . . . . . 18 . . . 6160 1
123 . 1 1 18 18 LYS HB3 H 1 1.624 0.01 . 2 . . . . . 18 . . . 6160 1
124 . 1 1 18 18 LYS HB2 H 1 1.745 0.01 . 2 . . . . . 18 . . . 6160 1
125 . 1 1 18 18 LYS HG3 H 1 1.308 0.01 . 2 . . . . . 18 . . . 6160 1
126 . 1 1 18 18 LYS HG2 H 1 1.376 0.01 . 2 . . . . . 18 . . . 6160 1
127 . 1 1 18 18 LYS HD3 H 1 1.514 0.01 . 2 . . . . . 18 . . . 6160 1
128 . 1 1 18 18 LYS HE2 H 1 2.850 0.01 . 2 . . . . . 18 . . . 6160 1
129 . 1 1 19 19 CYS N N 15 112.120 0.1 . 1 . . . . . 19 . . . 6160 1
130 . 1 1 19 19 CYS H H 1 7.764 0.01 . 1 . . . . . 19 . . . 6160 1
131 . 1 1 19 19 CYS HA H 1 4.856 0.01 . 1 . . . . . 19 . . . 6160 1
132 . 1 1 19 19 CYS HB3 H 1 3.068 0.01 . 2 . . . . . 19 . . . 6160 1
133 . 1 1 19 19 CYS HB2 H 1 3.147 0.01 . 2 . . . . . 19 . . . 6160 1
134 . 1 1 20 20 GLN N N 15 119.820 0.1 . 1 . . . . . 20 . . . 6160 1
135 . 1 1 20 20 GLN H H 1 8.791 0.01 . 1 . . . . . 20 . . . 6160 1
136 . 1 1 20 20 GLN HA H 1 4.437 0.01 . 1 . . . . . 20 . . . 6160 1
137 . 1 1 20 20 GLN HB3 H 1 1.577 0.01 . 2 . . . . . 20 . . . 6160 1
138 . 1 1 20 20 GLN HB2 H 1 1.500 0.01 . 2 . . . . . 20 . . . 6160 1
139 . 1 1 20 20 GLN HG3 H 1 2.437 0.01 . 2 . . . . . 20 . . . 6160 1
140 . 1 1 20 20 GLN HG2 H 1 2.069 0.01 . 2 . . . . . 20 . . . 6160 1
141 . 1 1 20 20 GLN NE2 N 15 115.370 0.1 . 1 . . . . . 20 . . . 6160 1
142 . 1 1 20 20 GLN HE21 H 1 7.074 0.01 . 2 . . . . . 20 . . . 6160 1
143 . 1 1 20 20 GLN HE22 H 1 6.542 0.01 . 2 . . . . . 20 . . . 6160 1
144 . 1 1 21 21 CYS N N 15 115.450 0.1 . 1 . . . . . 21 . . . 6160 1
145 . 1 1 21 21 CYS H H 1 8.680 0.01 . 1 . . . . . 21 . . . 6160 1
146 . 1 1 21 21 CYS HA H 1 4.929 0.01 . 1 . . . . . 21 . . . 6160 1
147 . 1 1 21 21 CYS HB3 H 1 2.590 0.01 . 2 . . . . . 21 . . . 6160 1
148 . 1 1 21 21 CYS HB2 H 1 3.470 0.01 . 2 . . . . . 21 . . . 6160 1
149 . 1 1 22 22 ASP N N 15 118.540 0.1 . 1 . . . . . 22 . . . 6160 1
150 . 1 1 22 22 ASP H H 1 8.037 0.01 . 1 . . . . . 22 . . . 6160 1
151 . 1 1 22 22 ASP HA H 1 4.782 0.01 . 1 . . . . . 22 . . . 6160 1
152 . 1 1 22 22 ASP HB3 H 1 2.749 0.01 . 2 . . . . . 22 . . . 6160 1
153 . 1 1 22 22 ASP HB2 H 1 2.307 0.01 . 2 . . . . . 22 . . . 6160 1
154 . 1 1 23 23 GLU N N 15 118.540 0.1 . 1 . . . . . 23 . . . 6160 1
155 . 1 1 23 23 GLU H H 1 8.732 0.01 . 1 . . . . . 23 . . . 6160 1
156 . 1 1 23 23 GLU HA H 1 4.061 0.01 . 1 . . . . . 23 . . . 6160 1
157 . 1 1 23 23 GLU HB3 H 1 2.029 0.01 . 2 . . . . . 23 . . . 6160 1
158 . 1 1 23 23 GLU HB2 H 1 1.995 0.01 . 2 . . . . . 23 . . . 6160 1
159 . 1 1 23 23 GLU HG3 H 1 2.283 0.01 . 2 . . . . . 23 . . . 6160 1
160 . 1 1 24 24 LEU N N 15 118.280 0.1 . 1 . . . . . 24 . . . 6160 1
161 . 1 1 24 24 LEU H H 1 7.812 0.01 . 1 . . . . . 24 . . . 6160 1
162 . 1 1 24 24 LEU HA H 1 4.461 0.01 . 1 . . . . . 24 . . . 6160 1
163 . 1 1 24 24 LEU HB3 H 1 1.771 0.01 . 2 . . . . . 24 . . . 6160 1
164 . 1 1 24 24 LEU HB2 H 1 1.626 0.01 . 2 . . . . . 24 . . . 6160 1
165 . 1 1 24 24 LEU HG H 1 1.484 0.01 . 1 . . . . . 24 . . . 6160 1
166 . 1 1 24 24 LEU HD11 H 1 0.767 0.01 . 2 . . . . . 24 . . . 6160 1
167 . 1 1 24 24 LEU HD12 H 1 0.767 0.01 . 2 . . . . . 24 . . . 6160 1
168 . 1 1 24 24 LEU HD13 H 1 0.767 0.01 . 2 . . . . . 24 . . . 6160 1
169 . 1 1 24 24 LEU HD21 H 1 0.558 0.01 . 2 . . . . . 24 . . . 6160 1
170 . 1 1 24 24 LEU HD22 H 1 0.558 0.01 . 2 . . . . . 24 . . . 6160 1
171 . 1 1 24 24 LEU HD23 H 1 0.558 0.01 . 2 . . . . . 24 . . . 6160 1
172 . 1 1 25 25 CYS N N 15 119.820 0.1 . 1 . . . . . 25 . . . 6160 1
173 . 1 1 25 25 CYS H H 1 7.869 0.01 . 1 . . . . . 25 . . . 6160 1
174 . 1 1 25 25 CYS HA H 1 4.381 0.01 . 1 . . . . . 25 . . . 6160 1
175 . 1 1 25 25 CYS HB3 H 1 2.900 0.01 . 2 . . . . . 25 . . . 6160 1
176 . 1 1 25 25 CYS HB2 H 1 2.750 0.01 . 2 . . . . . 25 . . . 6160 1
177 . 1 1 26 26 SER N N 15 119.120 0.1 . 1 . . . . . 26 . . . 6160 1
178 . 1 1 26 26 SER H H 1 8.158 0.01 . 1 . . . . . 26 . . . 6160 1
179 . 1 1 26 26 SER HA H 1 4.014 0.01 . 1 . . . . . 26 . . . 6160 1
180 . 1 1 26 26 SER HB3 H 1 3.797 0.01 . 2 . . . . . 26 . . . 6160 1
181 . 1 1 26 26 SER HB2 H 1 3.754 0.01 . 2 . . . . . 26 . . . 6160 1
182 . 1 1 27 27 TYR N N 15 124.440 0.1 . 1 . . . . . 27 . . . 6160 1
183 . 1 1 27 27 TYR H H 1 7.572 0.01 . 1 . . . . . 27 . . . 6160 1
184 . 1 1 27 27 TYR HA H 1 3.955 0.01 . 1 . . . . . 27 . . . 6160 1
185 . 1 1 27 27 TYR HB3 H 1 2.777 0.01 . 2 . . . . . 27 . . . 6160 1
186 . 1 1 27 27 TYR HB2 H 1 2.585 0.01 . 2 . . . . . 27 . . . 6160 1
187 . 1 1 27 27 TYR HD1 H 1 6.284 0.01 . 2 . . . . . 27 . . . 6160 1
188 . 1 1 27 27 TYR HE1 H 1 6.484 0.01 . 2 . . . . . 27 . . . 6160 1
189 . 1 1 28 28 TYR N N 15 115.200 0.1 . 1 . . . . . 28 . . . 6160 1
190 . 1 1 28 28 TYR H H 1 7.187 0.01 . 1 . . . . . 28 . . . 6160 1
191 . 1 1 28 28 TYR HA H 1 4.184 0.01 . 1 . . . . . 28 . . . 6160 1
192 . 1 1 28 28 TYR HB3 H 1 3.179 0.01 . 2 . . . . . 28 . . . 6160 1
193 . 1 1 28 28 TYR HB2 H 1 2.500 0.01 . 2 . . . . . 28 . . . 6160 1
194 . 1 1 28 28 TYR HD1 H 1 7.020 0.01 . 2 . . . . . 28 . . . 6160 1
195 . 1 1 28 28 TYR HE1 H 1 6.651 0.01 . 2 . . . . . 28 . . . 6160 1
196 . 1 1 29 29 GLN N N 15 116.740 0.1 . 1 . . . . . 29 . . . 6160 1
197 . 1 1 29 29 GLN H H 1 7.784 0.01 . 1 . . . . . 29 . . . 6160 1
198 . 1 1 29 29 GLN HA H 1 3.987 0.01 . 1 . . . . . 29 . . . 6160 1
199 . 1 1 29 29 GLN HB3 H 1 2.170 0.01 . 2 . . . . . 29 . . . 6160 1
200 . 1 1 29 29 GLN HB2 H 1 2.123 0.01 . 2 . . . . . 29 . . . 6160 1
201 . 1 1 29 29 GLN HG3 H 1 2.499 0.01 . 2 . . . . . 29 . . . 6160 1
202 . 1 1 29 29 GLN HG2 H 1 2.579 0.01 . 2 . . . . . 29 . . . 6160 1
203 . 1 1 29 29 GLN NE2 N 15 112.320 0.1 . 1 . . . . . 29 . . . 6160 1
204 . 1 1 29 29 GLN HE21 H 1 6.644 0.01 . 2 . . . . . 29 . . . 6160 1
205 . 1 1 29 29 GLN HE22 H 1 7.427 0.01 . 2 . . . . . 29 . . . 6160 1
206 . 1 1 30 30 SER N N 15 110.580 0.1 . 1 . . . . . 30 . . . 6160 1
207 . 1 1 30 30 SER H H 1 8.655 0.01 . 1 . . . . . 30 . . . 6160 1
208 . 1 1 30 30 SER HA H 1 4.680 0.01 . 1 . . . . . 30 . . . 6160 1
209 . 1 1 30 30 SER HB3 H 1 3.463 0.01 . 2 . . . . . 30 . . . 6160 1
210 . 1 1 30 30 SER HB2 H 1 4.113 0.01 . 2 . . . . . 30 . . . 6160 1
211 . 1 1 30 30 SER HG H 1 4.829 0.01 . 1 . . . . . 30 . . . 6160 1
212 . 1 1 31 31 CYS N N 15 122.640 0.1 . 1 . . . . . 31 . . . 6160 1
213 . 1 1 31 31 CYS H H 1 7.937 0.01 . 1 . . . . . 31 . . . 6160 1
214 . 1 1 31 31 CYS HA H 1 4.926 0.01 . 1 . . . . . 31 . . . 6160 1
215 . 1 1 31 31 CYS HB3 H 1 2.590 0.01 . 2 . . . . . 31 . . . 6160 1
216 . 1 1 31 31 CYS HB2 H 1 3.003 0.01 . 2 . . . . . 31 . . . 6160 1
217 . 1 1 32 32 CYS N N 15 120.590 0.1 . 1 . . . . . 32 . . . 6160 1
218 . 1 1 32 32 CYS H H 1 8.309 0.01 . 1 . . . . . 32 . . . 6160 1
219 . 1 1 32 32 CYS HA H 1 4.676 0.01 . 1 . . . . . 32 . . . 6160 1
220 . 1 1 32 32 CYS HB3 H 1 3.185 0.01 . 2 . . . . . 32 . . . 6160 1
221 . 1 1 32 32 CYS HB2 H 1 3.376 0.01 . 2 . . . . . 32 . . . 6160 1
222 . 1 1 33 33 THR N N 15 116.560 0.1 . 1 . . . . . 33 . . . 6160 1
223 . 1 1 33 33 THR H H 1 9.292 0.01 . 1 . . . . . 33 . . . 6160 1
224 . 1 1 33 33 THR HA H 1 3.936 0.01 . 1 . . . . . 33 . . . 6160 1
225 . 1 1 33 33 THR HB H 1 4.226 0.01 . 1 . . . . . 33 . . . 6160 1
226 . 1 1 33 33 THR HG21 H 1 1.236 0.01 . 1 . . . . . 33 . . . 6160 1
227 . 1 1 33 33 THR HG22 H 1 1.236 0.01 . 1 . . . . . 33 . . . 6160 1
228 . 1 1 33 33 THR HG23 H 1 1.236 0.01 . 1 . . . . . 33 . . . 6160 1
229 . 1 1 34 34 ASP N N 15 118.020 0.1 . 1 . . . . . 34 . . . 6160 1
230 . 1 1 34 34 ASP H H 1 7.681 0.01 . 1 . . . . . 34 . . . 6160 1
231 . 1 1 34 34 ASP HA H 1 4.757 0.01 . 1 . . . . . 34 . . . 6160 1
232 . 1 1 34 34 ASP HB3 H 1 3.103 0.01 . 2 . . . . . 34 . . . 6160 1
233 . 1 1 34 34 ASP HB2 H 1 2.382 0.01 . 2 . . . . . 34 . . . 6160 1
234 . 1 1 35 35 TYR N N 15 119.120 0.1 . 1 . . . . . 35 . . . 6160 1
235 . 1 1 35 35 TYR H H 1 7.521 0.01 . 1 . . . . . 35 . . . 6160 1
236 . 1 1 35 35 TYR HA H 1 3.680 0.01 . 1 . . . . . 35 . . . 6160 1
237 . 1 1 35 35 TYR HB3 H 1 2.854 0.01 . 2 . . . . . 35 . . . 6160 1
238 . 1 1 35 35 TYR HB2 H 1 3.447 0.01 . 2 . . . . . 35 . . . 6160 1
239 . 1 1 35 35 TYR HD1 H 1 7.042 0.01 . 2 . . . . . 35 . . . 6160 1
240 . 1 1 35 35 TYR HE1 H 1 6.552 0.01 . 2 . . . . . 35 . . . 6160 1
241 . 1 1 36 36 THR N N 15 113.400 0.1 . 1 . . . . . 36 . . . 6160 1
242 . 1 1 36 36 THR H H 1 8.466 0.01 . 1 . . . . . 36 . . . 6160 1
243 . 1 1 36 36 THR HA H 1 3.187 0.01 . 1 . . . . . 36 . . . 6160 1
244 . 1 1 36 36 THR HB H 1 3.994 0.01 . 1 . . . . . 36 . . . 6160 1
245 . 1 1 36 36 THR HG21 H 1 1.080 0.01 . 1 . . . . . 36 . . . 6160 1
246 . 1 1 36 36 THR HG22 H 1 1.080 0.01 . 1 . . . . . 36 . . . 6160 1
247 . 1 1 36 36 THR HG23 H 1 1.080 0.01 . 1 . . . . . 36 . . . 6160 1
248 . 1 1 37 37 ALA N N 15 121.870 0.1 . 1 . . . . . 37 . . . 6160 1
249 . 1 1 37 37 ALA H H 1 7.421 0.01 . 1 . . . . . 37 . . . 6160 1
250 . 1 1 37 37 ALA HA H 1 3.860 0.01 . 1 . . . . . 37 . . . 6160 1
251 . 1 1 37 37 ALA HB1 H 1 1.245 0.01 . 1 . . . . . 37 . . . 6160 1
252 . 1 1 37 37 ALA HB2 H 1 1.245 0.01 . 1 . . . . . 37 . . . 6160 1
253 . 1 1 37 37 ALA HB3 H 1 1.245 0.01 . 1 . . . . . 37 . . . 6160 1
254 . 1 1 38 38 GLU N N 15 112.370 0.1 . 1 . . . . . 38 . . . 6160 1
255 . 1 1 38 38 GLU H H 1 7.954 0.01 . 1 . . . . . 38 . . . 6160 1
256 . 1 1 38 38 GLU HA H 1 4.016 0.01 . 1 . . . . . 38 . . . 6160 1
257 . 1 1 38 38 GLU HB3 H 1 1.471 0.01 . 2 . . . . . 38 . . . 6160 1
258 . 1 1 38 38 GLU HB2 H 1 1.744 0.01 . 2 . . . . . 38 . . . 6160 1
259 . 1 1 38 38 GLU HG3 H 1 2.072 0.01 . 2 . . . . . 38 . . . 6160 1
260 . 1 1 39 39 CYS N N 15 113.400 0.1 . 1 . . . . . 39 . . . 6160 1
261 . 1 1 39 39 CYS H H 1 8.269 0.01 . 1 . . . . . 39 . . . 6160 1
262 . 1 1 39 39 CYS HA H 1 4.870 0.01 . 1 . . . . . 39 . . . 6160 1
263 . 1 1 39 39 CYS HB3 H 1 2.070 0.01 . 2 . . . . . 39 . . . 6160 1
264 . 1 1 39 39 CYS HB2 H 1 3.105 0.01 . 2 . . . . . 39 . . . 6160 1
265 . 1 1 40 40 LYS N N 15 120.330 0.1 . 1 . . . . . 40 . . . 6160 1
266 . 1 1 40 40 LYS H H 1 7.475 0.01 . 1 . . . . . 40 . . . 6160 1
267 . 1 1 40 40 LYS HA H 1 4.419 0.01 . 1 . . . . . 40 . . . 6160 1
268 . 1 1 40 40 LYS HB3 H 1 1.585 0.01 . 2 . . . . . 40 . . . 6160 1
269 . 1 1 40 40 LYS HB2 H 1 1.633 0.01 . 2 . . . . . 40 . . . 6160 1
270 . 1 1 40 40 LYS HG3 H 1 1.139 0.01 . 2 . . . . . 40 . . . 6160 1
271 . 1 1 40 40 LYS HG2 H 1 1.031 0.01 . 2 . . . . . 40 . . . 6160 1
272 . 1 1 40 40 LYS HD3 H 1 1.776 0.01 . 2 . . . . . 40 . . . 6160 1
273 . 1 1 40 40 LYS HD2 H 1 1.750 0.01 . 2 . . . . . 40 . . . 6160 1
274 . 1 1 40 40 LYS HE2 H 1 2.880 0.01 . 2 . . . . . 40 . . . 6160 1
275 . 1 1 41 41 PRO HA H 1 4.215 0.01 . 1 . . . . . 41 . . . 6160 1
276 . 1 1 41 41 PRO HB3 H 1 1.910 0.01 . 2 . . . . . 41 . . . 6160 1
277 . 1 1 41 41 PRO HB2 H 1 2.270 0.01 . 2 . . . . . 41 . . . 6160 1
278 . 1 1 41 41 PRO HG3 H 1 1.772 0.01 . 2 . . . . . 41 . . . 6160 1
279 . 1 1 41 41 PRO HG2 H 1 2.115 0.01 . 2 . . . . . 41 . . . 6160 1
280 . 1 1 41 41 PRO HD3 H 1 3.393 0.01 . 2 . . . . . 41 . . . 6160 1
281 . 1 1 41 41 PRO HD2 H 1 3.174 0.01 . 2 . . . . . 41 . . . 6160 1
282 . 1 1 42 42 GLN N N 15 119.820 0.1 . 1 . . . . . 42 . . . 6160 1
283 . 1 1 42 42 GLN H H 1 8.467 0.01 . 1 . . . . . 42 . . . 6160 1
284 . 1 1 42 42 GLN HA H 1 4.164 0.01 . 1 . . . . . 42 . . . 6160 1
285 . 1 1 42 42 GLN HB3 H 1 1.949 0.01 . 2 . . . . . 42 . . . 6160 1
286 . 1 1 42 42 GLN HB2 H 1 1.832 0.01 . 2 . . . . . 42 . . . 6160 1
287 . 1 1 42 42 GLN HG2 H 1 2.244 0.01 . 2 . . . . . 42 . . . 6160 1
288 . 1 1 42 42 GLN NE2 N 15 112.690 0.1 . 1 . . . . . 42 . . . 6160 1
289 . 1 1 42 42 GLN HE21 H 1 6.755 0.01 . 2 . . . . . 42 . . . 6160 1
290 . 1 1 42 42 GLN HE22 H 1 7.446 0.01 . 2 . . . . . 42 . . . 6160 1
291 . 1 1 43 43 VAL N N 15 121.360 0.1 . 1 . . . . . 43 . . . 6160 1
292 . 1 1 43 43 VAL H H 1 8.054 0.01 . 1 . . . . . 43 . . . 6160 1
293 . 1 1 43 43 VAL HA H 1 4.038 0.01 . 1 . . . . . 43 . . . 6160 1
294 . 1 1 43 43 VAL HB H 1 1.949 0.01 . 1 . . . . . 43 . . . 6160 1
295 . 1 1 43 43 VAL HG21 H 1 0.796 0.01 . 2 . . . . . 43 . . . 6160 1
296 . 1 1 43 43 VAL HG22 H 1 0.796 0.01 . 2 . . . . . 43 . . . 6160 1
297 . 1 1 43 43 VAL HG23 H 1 0.796 0.01 . 2 . . . . . 43 . . . 6160 1
298 . 1 1 43 43 VAL HG11 H 1 0.790 0.01 . 2 . . . . . 43 . . . 6160 1
299 . 1 1 43 43 VAL HG12 H 1 0.790 0.01 . 2 . . . . . 43 . . . 6160 1
300 . 1 1 43 43 VAL HG13 H 1 0.790 0.01 . 2 . . . . . 43 . . . 6160 1
301 . 1 1 44 44 THR N N 15 118.540 0.1 . 1 . . . . . 44 . . . 6160 1
302 . 1 1 44 44 THR H H 1 8.182 0.01 . 1 . . . . . 44 . . . 6160 1
303 . 1 1 44 44 THR HA H 1 4.211 0.01 . 1 . . . . . 44 . . . 6160 1
304 . 1 1 44 44 THR HB H 1 4.030 0.01 . 1 . . . . . 44 . . . 6160 1
305 . 1 1 44 44 THR HG21 H 1 1.047 0.01 . 1 . . . . . 44 . . . 6160 1
306 . 1 1 44 44 THR HG22 H 1 1.047 0.01 . 1 . . . . . 44 . . . 6160 1
307 . 1 1 44 44 THR HG23 H 1 1.047 0.01 . 1 . . . . . 44 . . . 6160 1
308 . 1 1 45 45 ARG N N 15 123.720 0.1 . 1 . . . . . 45 . . . 6160 1
309 . 1 1 45 45 ARG H H 1 8.307 0.01 . 1 . . . . . 45 . . . 6160 1
310 . 1 1 45 45 ARG HA H 1 4.210 0.01 . 1 . . . . . 45 . . . 6160 1
311 . 1 1 45 45 ARG HB3 H 1 1.730 0.01 . 2 . . . . . 45 . . . 6160 1
312 . 1 1 45 45 ARG HB2 H 1 1.619 0.01 . 2 . . . . . 45 . . . 6160 1
313 . 1 1 45 45 ARG HG3 H 1 1.450 0.01 . 2 . . . . . 45 . . . 6160 1
314 . 1 1 45 45 ARG HG2 H 1 1.492 0.01 . 2 . . . . . 45 . . . 6160 1
315 . 1 1 45 45 ARG HD2 H 1 2.994 0.01 . 2 . . . . . 45 . . . 6160 1
316 . 1 1 45 45 ARG HE H 1 7.190 0.01 . 1 . . . . . 45 . . . 6160 1
317 . 1 1 46 46 GLY N N 15 110.390 0.1 . 1 . . . . . 46 . . . 6160 1
318 . 1 1 46 46 GLY H H 1 8.302 0.01 . 1 . . . . . 46 . . . 6160 1
319 . 1 1 46 46 GLY HA3 H 1 3.848 0.01 . 2 . . . . . 46 . . . 6160 1
320 . 1 1 46 46 GLY HA2 H 1 3.786 0.01 . 2 . . . . . 46 . . . 6160 1
321 . 1 1 47 47 ASP N N 15 119.820 0.1 . 1 . . . . . 47 . . . 6160 1
322 . 1 1 47 47 ASP H H 1 8.165 0.01 . 1 . . . . . 47 . . . 6160 1
323 . 1 1 47 47 ASP HA H 1 4.459 0.01 . 1 . . . . . 47 . . . 6160 1
324 . 1 1 47 47 ASP HB3 H 1 2.474 0.01 . 2 . . . . . 47 . . . 6160 1
325 . 1 1 47 47 ASP HB2 H 1 2.140 0.01 . 2 . . . . . 47 . . . 6160 1
326 . 1 1 48 48 VAL N N 15 119.380 0.1 . 1 . . . . . 48 . . . 6160 1
327 . 1 1 48 48 VAL H H 1 7.839 0.01 . 1 . . . . . 48 . . . 6160 1
328 . 1 1 48 48 VAL HA H 1 3.929 0.01 . 1 . . . . . 48 . . . 6160 1
329 . 1 1 48 48 VAL HB H 1 1.856 0.01 . 1 . . . . . 48 . . . 6160 1
330 . 1 1 48 48 VAL HG21 H 1 0.671 0.01 . 2 . . . . . 48 . . . 6160 1
331 . 1 1 48 48 VAL HG22 H 1 0.671 0.01 . 2 . . . . . 48 . . . 6160 1
332 . 1 1 48 48 VAL HG23 H 1 0.671 0.01 . 2 . . . . . 48 . . . 6160 1
333 . 1 1 48 48 VAL HG11 H 1 0.670 0.01 . 2 . . . . . 48 . . . 6160 1
334 . 1 1 48 48 VAL HG12 H 1 0.670 0.01 . 2 . . . . . 48 . . . 6160 1
335 . 1 1 48 48 VAL HG13 H 1 0.670 0.01 . 2 . . . . . 48 . . . 6160 1
336 . 1 1 49 49 PHE N N 15 123.670 0.1 . 1 . . . . . 49 . . . 6160 1
337 . 1 1 49 49 PHE H H 1 8.271 0.01 . 1 . . . . . 49 . . . 6160 1
338 . 1 1 49 49 PHE HA H 1 4.576 0.01 . 1 . . . . . 49 . . . 6160 1
339 . 1 1 49 49 PHE HB3 H 1 2.995 0.01 . 2 . . . . . 49 . . . 6160 1
340 . 1 1 49 49 PHE HB2 H 1 2.897 0.01 . 2 . . . . . 49 . . . 6160 1
341 . 1 1 49 49 PHE HD1 H 1 7.130 0.01 . 2 . . . . . 49 . . . 6160 1
342 . 1 1 49 49 PHE HE1 H 1 7.206 0.01 . 2 . . . . . 49 . . . 6160 1
343 . 1 1 49 49 PHE HZ H 1 7.158 0.01 . 1 . . . . . 49 . . . 6160 1
344 . 1 1 50 50 THR N N 15 116.740 0.1 . 1 . . . . . 50 . . . 6160 1
345 . 1 1 50 50 THR H H 1 7.978 0.01 . 1 . . . . . 50 . . . 6160 1
346 . 1 1 50 50 THR HA H 1 4.125 0.01 . 1 . . . . . 50 . . . 6160 1
347 . 1 1 50 50 THR HB H 1 4.042 0.01 . 1 . . . . . 50 . . . 6160 1
348 . 1 1 50 50 THR HG21 H 1 1.037 0.01 . 1 . . . . . 50 . . . 6160 1
349 . 1 1 50 50 THR HG22 H 1 1.037 0.01 . 1 . . . . . 50 . . . 6160 1
350 . 1 1 50 50 THR HG23 H 1 1.037 0.01 . 1 . . . . . 50 . . . 6160 1
351 . 1 1 51 51 MET N N 15 128.040 0.1 . 1 . . . . . 51 . . . 6160 1
352 . 1 1 51 51 MET H H 1 7.911 0.01 . 1 . . . . . 51 . . . 6160 1
353 . 1 1 51 51 MET HA H 1 4.448 0.01 . 1 . . . . . 51 . . . 6160 1
354 . 1 1 51 51 MET HB3 H 1 2.140 0.01 . 2 . . . . . 51 . . . 6160 1
355 . 1 1 51 51 MET HB2 H 1 2.460 0.01 . 2 . . . . . 51 . . . 6160 1
356 . 1 1 51 51 MET HG3 H 1 4.240 0.01 . 2 . . . . . 51 . . . 6160 1
357 . 1 1 51 51 MET HG2 H 1 4.400 0.01 . 2 . . . . . 51 . . . 6160 1
stop_
save_