data_4587
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 4587
_Entry.Title
;
NMR STRUCTURAL DETERMINATION OF VISCOTOXIN A3 FROM VISCUM ALBUM L.
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2000-05-05
_Entry.Accession_date 2000-09-07
_Entry.Last_release_date 2000-09-07
_Entry.Original_release_date 2000-09-07
_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 R. Ugolini . . . . 4587
2 F. Fogolari . . . . 4587
3 G. Schaller . . . . 4587
4 K. Urech . . . . 4587
5 M. Giannattasio . . . . 4587
6 L. Ragona . . . . 4587
7 H. Molinari . . . . 4587
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 4587
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 308 4587
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 . . 2000-12-29 . original BMRB . 4587
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 1ED0 'BMRB Entry Tracking System' 4587
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 4587
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 10947973
_Citation.Full_citation .
_Citation.Title
;
NMR structural determination of viscotoxin A3 from Viscum album L
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Biochem. J.'
_Citation.Journal_name_full .
_Citation.Journal_volume 350
_Citation.Journal_issue .
_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 569
_Citation.Page_last 577
_Citation.Year 2000
_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 Silvia Romagnoli . . . . 4587 1
2 Raffaella Ugolini . . . . 4587 1
3 Federico Fogolari . . . . 4587 1
4 Gerhard Schaller . . . . 4587 1
5 Konrad Urech . . . . 4587 1
6 Matteo Giannattasio . . . . 4587 1
7 Laura Ragona . . . . 4587 1
8 Henriette Molinari . . . . 4587 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'ALPHA-BETA PROTEIN' 4587 1
'AMPHIPATHIC HELIX' 4587 1
'CONCENTRIC MOTIF' 4587 1
HELIX-TURN-HELIX 4587 1
THIONIN 4587 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_VTA3
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_VTA3
_Assembly.Entry_ID 4587
_Assembly.ID 1
_Assembly.Name 'Viscotoxin A3 from Viscum album L.'
_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 4587 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 'Viscotoxin A3' 1 $VTA3 . . yes native . . . . . 4587 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 3 3 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . . . 4587 1
2 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 4587 1
3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . . . 4587 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
yes PDB 1ED0 . 'A Chain A, Nmr Structural Determination Of Viscotoxin A3 From Viscum Album L' . . . . 4587 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
VTA3 abbreviation 4587 1
'Viscotoxin A3 from Viscum album L.' system 4587 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_VTA3
_Entity.Sf_category entity
_Entity.Sf_framecode VTA3
_Entity.Entry_ID 4587
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'Viscotoxin A3'
_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
;
KSCCPNTTGRNIYNACRLTG
APRPTCAKLSGCKIISGSTC
PSDYPK
;
_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 46
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_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 .
_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
1 no PDB 1ED0 . 'Nmr Structural Determination Of Viscotoxin A3 From Viscum Album L.' . . . . . 100.00 46 100.00 100.00 1.45e-17 . . . . 4587 1
2 no PDB 1OKH . 'Viscotoxin A3 From Viscum Album L' . . . . . 100.00 46 100.00 100.00 1.45e-17 . . . . 4587 1
3 no PRF 2007441A . viscotoxin . . . . . 100.00 111 100.00 100.00 1.12e-18 . . . . 4587 1
4 no SWISS-PROT P01538 . 'Viscotoxin-A3 precursor [Contains: Viscotoxin-A3; Acidic protein]' . . . . . 100.00 111 100.00 100.00 1.01e-18 . . . . 4587 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
VTA3 abbreviation 4587 1
'Viscotoxin A3' common 4587 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 . LYS . 4587 1
2 . SER . 4587 1
3 . CYS . 4587 1
4 . CYS . 4587 1
5 . PRO . 4587 1
6 . ASN . 4587 1
7 . THR . 4587 1
8 . THR . 4587 1
9 . GLY . 4587 1
10 . ARG . 4587 1
11 . ASN . 4587 1
12 . ILE . 4587 1
13 . TYR . 4587 1
14 . ASN . 4587 1
15 . ALA . 4587 1
16 . CYS . 4587 1
17 . ARG . 4587 1
18 . LEU . 4587 1
19 . THR . 4587 1
20 . GLY . 4587 1
21 . ALA . 4587 1
22 . PRO . 4587 1
23 . ARG . 4587 1
24 . PRO . 4587 1
25 . THR . 4587 1
26 . CYS . 4587 1
27 . ALA . 4587 1
28 . LYS . 4587 1
29 . LEU . 4587 1
30 . SER . 4587 1
31 . GLY . 4587 1
32 . CYS . 4587 1
33 . LYS . 4587 1
34 . ILE . 4587 1
35 . ILE . 4587 1
36 . SER . 4587 1
37 . GLY . 4587 1
38 . SER . 4587 1
39 . THR . 4587 1
40 . CYS . 4587 1
41 . PRO . 4587 1
42 . SER . 4587 1
43 . ASP . 4587 1
44 . TYR . 4587 1
45 . PRO . 4587 1
46 . LYS . 4587 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
. LYS 1 1 4587 1
. SER 2 2 4587 1
. CYS 3 3 4587 1
. CYS 4 4 4587 1
. PRO 5 5 4587 1
. ASN 6 6 4587 1
. THR 7 7 4587 1
. THR 8 8 4587 1
. GLY 9 9 4587 1
. ARG 10 10 4587 1
. ASN 11 11 4587 1
. ILE 12 12 4587 1
. TYR 13 13 4587 1
. ASN 14 14 4587 1
. ALA 15 15 4587 1
. CYS 16 16 4587 1
. ARG 17 17 4587 1
. LEU 18 18 4587 1
. THR 19 19 4587 1
. GLY 20 20 4587 1
. ALA 21 21 4587 1
. PRO 22 22 4587 1
. ARG 23 23 4587 1
. PRO 24 24 4587 1
. THR 25 25 4587 1
. CYS 26 26 4587 1
. ALA 27 27 4587 1
. LYS 28 28 4587 1
. LEU 29 29 4587 1
. SER 30 30 4587 1
. GLY 31 31 4587 1
. CYS 32 32 4587 1
. LYS 33 33 4587 1
. ILE 34 34 4587 1
. ILE 35 35 4587 1
. SER 36 36 4587 1
. GLY 37 37 4587 1
. SER 38 38 4587 1
. THR 39 39 4587 1
. CYS 40 40 4587 1
. PRO 41 41 4587 1
. SER 42 42 4587 1
. ASP 43 43 4587 1
. TYR 44 44 4587 1
. PRO 45 45 4587 1
. LYS 46 46 4587 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 4587
_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 $VTA3 . 3972 . . 'Viscum album' 'European mistletoe' . . Eukaryota Viridiplantae Viscum album . . . . . . . . . . . . . 4587 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 4587
_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 $VTA3 . 'purified from the natural source' . . . . . . . . . . . . . . . . 4587 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 4587
_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 'Viscotoxin A3' . . . 1 $VTA3 . . . 1.0 2.0 mM . . . . 4587 1
2 'H3PO4/NaOH aqueous buffer' . . . . . . . 50 . . mM . . . . 4587 1
3 H2O . . . . . . . 90 . . % . . . . 4587 1
4 D2O . . . . . . . 10 . . % . . . . 4587 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 4587
_Sample.ID 2
_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 'Viscotoxin A3' . . . 1 $VTA3 . . . 1.0 2.0 mM . . . . 4587 2
2 'H3PO4/NaOH aqueous buffer' . . . . . . . 50 . . mM . . . . 4587 2
3 D2O . . . . . . . 100 . . % . . . . 4587 2
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_cond_1
_Sample_condition_list.Entry_ID 4587
_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
'ionic strength' 50 . mM 4587 1
pH 3.6 . n/a 4587 1
pressure 1 . atm 4587 1
temperature 285 0.1 K 4587 1
stop_
save_
############################
# Computer software used #
############################
save_DYANA
_Software.Sf_category software
_Software.Sf_framecode DYANA
_Software.Entry_ID 4587
_Software.ID 1
_Software.Type .
_Software.Name DYANA
_Software.Version 1.4
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'solution structure calculation' 4587 1
stop_
save_
save_DISCOVER
_Software.Sf_category software
_Software.Sf_framecode DISCOVER
_Software.Entry_ID 4587
_Software.ID 2
_Software.Type .
_Software.Name DISCOVER
_Software.Version 98
_Software.DOI .
_Software.Details MSI
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 4587 2
stop_
save_
save_XWINNMR
_Software.Sf_category software
_Software.Sf_framecode XWINNMR
_Software.Entry_ID 4587
_Software.ID 3
_Software.Type .
_Software.Name xwinnmr
_Software.Version 1.2
_Software.DOI .
_Software.Details 'Bruker Spectrospin'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 4587 3
stop_
save_
save_XEASY
_Software.Sf_category software
_Software.Sf_framecode XEASY
_Software.Entry_ID 4587
_Software.ID 4
_Software.Type .
_Software.Name XEASY
_Software.Version 1.2
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 4587 4
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer
_NMR_spectrometer.Entry_ID 4587
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 4587
_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 Bruker DRX . 500 . . . 4587 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 4587
_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 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4587 1
2 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4587 1
3 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4587 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_ref_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_ref_1
_Chem_shift_reference.Entry_ID 4587
_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 TSP 'methyl protons' . . . . ppm 0 internal direct 1.0 external . parallel_to_Bo . . 4587 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_chemical_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1
_Assigned_chem_shift_list.Entry_ID 4587
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_1
_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 .
_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 '2D NOESY' 1 $sample_1 . 4587 1
2 DQF-COSY 1 $sample_1 . 4587 1
3 TOCSY 1 $sample_1 . 4587 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 LYS HA H 1 4.17 . . 1 . . . . . . . . . 4587 1
2 . 1 1 1 1 LYS HB2 H 1 1.98 . . 1 . . . . . . . . . 4587 1
3 . 1 1 1 1 LYS HB3 H 1 1.98 . . 1 . . . . . . . . . 4587 1
4 . 1 1 1 1 LYS HG2 H 1 1.26 . . 2 . . . . . . . . . 4587 1
5 . 1 1 1 1 LYS HG3 H 1 1.73 . . 2 . . . . . . . . . 4587 1
6 . 1 1 1 1 LYS HD2 H 1 1.44 . . 2 . . . . . . . . . 4587 1
7 . 1 1 1 1 LYS HD3 H 1 1.56 . . 2 . . . . . . . . . 4587 1
8 . 1 1 1 1 LYS HE2 H 1 3.08 . . 9 . . . . . . . . . 4587 1
9 . 1 1 1 1 LYS HE3 H 1 3.08 . . 9 . . . . . . . . . 4587 1
10 . 1 1 1 1 LYS HZ1 H 1 7.59 . . 1 . . . . . . . . . 4587 1
11 . 1 1 1 1 LYS HZ2 H 1 7.59 . . 1 . . . . . . . . . 4587 1
12 . 1 1 1 1 LYS HZ3 H 1 7.59 . . 1 . . . . . . . . . 4587 1
13 . 1 1 2 2 SER H H 1 8.98 . . 1 . . . . . . . . . 4587 1
14 . 1 1 2 2 SER HA H 1 4.99 . . 1 . . . . . . . . . 4587 1
15 . 1 1 2 2 SER HB2 H 1 2.83 . . 2 . . . . . . . . . 4587 1
16 . 1 1 2 2 SER HB3 H 1 3.69 . . 2 . . . . . . . . . 4587 1
17 . 1 1 3 3 CYS H H 1 9.14 . . 1 . . . . . . . . . 4587 1
18 . 1 1 3 3 CYS HA H 1 5.00 . . 1 . . . . . . . . . 4587 1
19 . 1 1 3 3 CYS HB2 H 1 2.30 . . 2 . . . . . . . . . 4587 1
20 . 1 1 3 3 CYS HB3 H 1 4.37 . . 2 . . . . . . . . . 4587 1
21 . 1 1 4 4 CYS H H 1 9.44 . . 1 . . . . . . . . . 4587 1
22 . 1 1 4 4 CYS HA H 1 5.30 . . 1 . . . . . . . . . 4587 1
23 . 1 1 4 4 CYS HB2 H 1 2.65 . . 2 . . . . . . . . . 4587 1
24 . 1 1 4 4 CYS HB3 H 1 2.72 . . 2 . . . . . . . . . 4587 1
25 . 1 1 5 5 PRO HA H 1 4.45 . . 1 . . . . . . . . . 4587 1
26 . 1 1 5 5 PRO HB2 H 1 1.99 . . 2 . . . . . . . . . 4587 1
27 . 1 1 5 5 PRO HB3 H 1 2.12 . . 2 . . . . . . . . . 4587 1
28 . 1 1 5 5 PRO HG2 H 1 2.28 . . 1 . . . . . . . . . 4587 1
29 . 1 1 5 5 PRO HG3 H 1 2.28 . . 1 . . . . . . . . . 4587 1
30 . 1 1 5 5 PRO HD2 H 1 3.84 . . 2 . . . . . . . . . 4587 1
31 . 1 1 5 5 PRO HD3 H 1 4.02 . . 2 . . . . . . . . . 4587 1
32 . 1 1 6 6 ASN H H 1 6.98 . . 1 . . . . . . . . . 4587 1
33 . 1 1 6 6 ASN HA H 1 4.55 . . 1 . . . . . . . . . 4587 1
34 . 1 1 6 6 ASN HB2 H 1 3.31 . . 1 . . . . . . . . . 4587 1
35 . 1 1 6 6 ASN HB3 H 1 3.31 . . 1 . . . . . . . . . 4587 1
36 . 1 1 6 6 ASN HD21 H 1 7.91 . . 2 . . . . . . . . . 4587 1
37 . 1 1 6 6 ASN HD22 H 1 7.04 . . 2 . . . . . . . . . 4587 1
38 . 1 1 7 7 THR H H 1 9.13 . . 1 . . . . . . . . . 4587 1
39 . 1 1 7 7 THR HA H 1 3.91 . . 1 . . . . . . . . . 4587 1
40 . 1 1 7 7 THR HB H 1 4.16 . . 1 . . . . . . . . . 4587 1
41 . 1 1 7 7 THR HG21 H 1 1.30 . . 1 . . . . . . . . . 4587 1
42 . 1 1 7 7 THR HG22 H 1 1.30 . . 1 . . . . . . . . . 4587 1
43 . 1 1 7 7 THR HG23 H 1 1.30 . . 1 . . . . . . . . . 4587 1
44 . 1 1 8 8 THR H H 1 8.29 . . 1 . . . . . . . . . 4587 1
45 . 1 1 8 8 THR HA H 1 3.97 . . 1 . . . . . . . . . 4587 1
46 . 1 1 8 8 THR HB H 1 4.09 . . 1 . . . . . . . . . 4587 1
47 . 1 1 8 8 THR HG21 H 1 1.29 . . 1 . . . . . . . . . 4587 1
48 . 1 1 8 8 THR HG22 H 1 1.29 . . 1 . . . . . . . . . 4587 1
49 . 1 1 8 8 THR HG23 H 1 1.29 . . 1 . . . . . . . . . 4587 1
50 . 1 1 9 9 GLY H H 1 8.69 . . 1 . . . . . . . . . 4587 1
51 . 1 1 9 9 GLY HA2 H 1 3.60 . . 2 . . . . . . . . . 4587 1
52 . 1 1 9 9 GLY HA3 H 1 4.09 . . 2 . . . . . . . . . 4587 1
53 . 1 1 10 10 ARG H H 1 7.75 . . 1 . . . . . . . . . 4587 1
54 . 1 1 10 10 ARG HA H 1 4.59 . . 1 . . . . . . . . . 4587 1
55 . 1 1 10 10 ARG HB2 H 1 1.69 . . 2 . . . . . . . . . 4587 1
56 . 1 1 10 10 ARG HB3 H 1 2.19 . . 2 . . . . . . . . . 4587 1
57 . 1 1 10 10 ARG HG2 H 1 1.94 . . 1 . . . . . . . . . 4587 1
58 . 1 1 10 10 ARG HG3 H 1 1.94 . . 1 . . . . . . . . . 4587 1
59 . 1 1 10 10 ARG HD2 H 1 3.35 . . 2 . . . . . . . . . 4587 1
60 . 1 1 10 10 ARG HD3 H 1 3.51 . . 2 . . . . . . . . . 4587 1
61 . 1 1 10 10 ARG HE H 1 8.78 . . 1 . . . . . . . . . 4587 1
62 . 1 1 11 11 ASN H H 1 8.66 . . 1 . . . . . . . . . 4587 1
63 . 1 1 11 11 ASN HA H 1 4.60 . . 1 . . . . . . . . . 4587 1
64 . 1 1 11 11 ASN HB2 H 1 2.92 . . 2 . . . . . . . . . 4587 1
65 . 1 1 11 11 ASN HB3 H 1 3.15 . . 2 . . . . . . . . . 4587 1
66 . 1 1 11 11 ASN HD21 H 1 7.02 . . 2 . . . . . . . . . 4587 1
67 . 1 1 11 11 ASN HD22 H 1 7.79 . . 2 . . . . . . . . . 4587 1
68 . 1 1 12 12 ILE H H 1 8.54 . . 1 . . . . . . . . . 4587 1
69 . 1 1 12 12 ILE HA H 1 3.80 . . 1 . . . . . . . . . 4587 1
70 . 1 1 12 12 ILE HB H 1 1.87 . . 1 . . . . . . . . . 4587 1
71 . 1 1 12 12 ILE HG12 H 1 1.10 . . 2 . . . . . . . . . 4587 1
72 . 1 1 12 12 ILE HG13 H 1 1.99 . . 2 . . . . . . . . . 4587 1
73 . 1 1 12 12 ILE HG21 H 1 0.93 . . 1 . . . . . . . . . 4587 1
74 . 1 1 12 12 ILE HG22 H 1 0.93 . . 1 . . . . . . . . . 4587 1
75 . 1 1 12 12 ILE HG23 H 1 0.93 . . 1 . . . . . . . . . 4587 1
76 . 1 1 12 12 ILE HD11 H 1 0.87 . . 1 . . . . . . . . . 4587 1
77 . 1 1 12 12 ILE HD12 H 1 0.87 . . 1 . . . . . . . . . 4587 1
78 . 1 1 12 12 ILE HD13 H 1 0.87 . . 1 . . . . . . . . . 4587 1
79 . 1 1 13 13 TYR H H 1 9.09 . . 1 . . . . . . . . . 4587 1
80 . 1 1 13 13 TYR HA H 1 3.68 . . 1 . . . . . . . . . 4587 1
81 . 1 1 13 13 TYR HB2 H 1 3.16 . . 2 . . . . . . . . . 4587 1
82 . 1 1 13 13 TYR HB3 H 1 3.19 . . 2 . . . . . . . . . 4587 1
83 . 1 1 13 13 TYR HD1 H 1 6.92 . . 1 . . . . . . . . . 4587 1
84 . 1 1 13 13 TYR HD2 H 1 6.92 . . 1 . . . . . . . . . 4587 1
85 . 1 1 13 13 TYR HE1 H 1 6.78 . . 1 . . . . . . . . . 4587 1
86 . 1 1 13 13 TYR HE2 H 1 6.78 . . 1 . . . . . . . . . 4587 1
87 . 1 1 14 14 ASN H H 1 9.05 . . 1 . . . . . . . . . 4587 1
88 . 1 1 14 14 ASN HA H 1 4.33 . . 1 . . . . . . . . . 4587 1
89 . 1 1 14 14 ASN HB2 H 1 2.90 . . 2 . . . . . . . . . 4587 1
90 . 1 1 14 14 ASN HB3 H 1 3.07 . . 2 . . . . . . . . . 4587 1
91 . 1 1 14 14 ASN HD21 H 1 7.06 . . 2 . . . . . . . . . 4587 1
92 . 1 1 14 14 ASN HD22 H 1 7.89 . . 2 . . . . . . . . . 4587 1
93 . 1 1 15 15 ALA H H 1 8.11 . . 1 . . . . . . . . . 4587 1
94 . 1 1 15 15 ALA HA H 1 4.14 . . 1 . . . . . . . . . 4587 1
95 . 1 1 15 15 ALA HB1 H 1 1.50 . . 1 . . . . . . . . . 4587 1
96 . 1 1 15 15 ALA HB2 H 1 1.50 . . 1 . . . . . . . . . 4587 1
97 . 1 1 15 15 ALA HB3 H 1 1.50 . . 1 . . . . . . . . . 4587 1
98 . 1 1 16 16 CYS H H 1 8.18 . . 1 . . . . . . . . . 4587 1
99 . 1 1 16 16 CYS HA H 1 4.31 . . 1 . . . . . . . . . 4587 1
100 . 1 1 16 16 CYS HB2 H 1 3.04 . . 2 . . . . . . . . . 4587 1
101 . 1 1 16 16 CYS HB3 H 1 3.28 . . 2 . . . . . . . . . 4587 1
102 . 1 1 17 17 ARG H H 1 8.75 . . 1 . . . . . . . . . 4587 1
103 . 1 1 17 17 ARG HA H 1 3.97 . . 1 . . . . . . . . . 4587 1
104 . 1 1 17 17 ARG HB2 H 1 1.77 . . 2 . . . . . . . . . 4587 1
105 . 1 1 17 17 ARG HB3 H 1 1.86 . . 2 . . . . . . . . . 4587 1
106 . 1 1 17 17 ARG HG2 H 1 0.96 . . 2 . . . . . . . . . 4587 1
107 . 1 1 17 17 ARG HG3 H 1 1.47 . . 2 . . . . . . . . . 4587 1
108 . 1 1 17 17 ARG HD2 H 1 2.64 . . 2 . . . . . . . . . 4587 1
109 . 1 1 17 17 ARG HD3 H 1 3.18 . . 2 . . . . . . . . . 4587 1
110 . 1 1 17 17 ARG HE H 1 7.47 . . 1 . . . . . . . . . 4587 1
111 . 1 1 17 17 ARG HH11 H 1 6.62 . . 1 . . . . . . . . . 4587 1
112 . 1 1 17 17 ARG HH12 H 1 6.62 . . 1 . . . . . . . . . 4587 1
113 . 1 1 17 17 ARG HH21 H 1 7.14 . . 1 . . . . . . . . . 4587 1
114 . 1 1 17 17 ARG HH22 H 1 7.14 . . 1 . . . . . . . . . 4587 1
115 . 1 1 18 18 LEU H H 1 7.82 . . 1 . . . . . . . . . 4587 1
116 . 1 1 18 18 LEU HA H 1 4.22 . . 1 . . . . . . . . . 4587 1
117 . 1 1 18 18 LEU HB2 H 1 1.86 . . 2 . . . . . . . . . 4587 1
118 . 1 1 18 18 LEU HB3 H 1 1.92 . . 2 . . . . . . . . . 4587 1
119 . 1 1 18 18 LEU HG H 1 1.68 . . 1 . . . . . . . . . 4587 1
120 . 1 1 18 18 LEU HD11 H 1 0.92 . . 2 . . . . . . . . . 4587 1
121 . 1 1 18 18 LEU HD12 H 1 0.92 . . 2 . . . . . . . . . 4587 1
122 . 1 1 18 18 LEU HD13 H 1 0.92 . . 2 . . . . . . . . . 4587 1
123 . 1 1 18 18 LEU HD21 H 1 0.95 . . 2 . . . . . . . . . 4587 1
124 . 1 1 18 18 LEU HD22 H 1 0.95 . . 2 . . . . . . . . . 4587 1
125 . 1 1 18 18 LEU HD23 H 1 0.95 . . 2 . . . . . . . . . 4587 1
126 . 1 1 19 19 THR H H 1 7.49 . . 1 . . . . . . . . . 4587 1
127 . 1 1 19 19 THR HA H 1 4.45 . . 1 . . . . . . . . . 4587 1
128 . 1 1 19 19 THR HB H 1 4.51 . . 1 . . . . . . . . . 4587 1
129 . 1 1 19 19 THR HG21 H 1 1.44 . . 1 . . . . . . . . . 4587 1
130 . 1 1 19 19 THR HG22 H 1 1.44 . . 1 . . . . . . . . . 4587 1
131 . 1 1 19 19 THR HG23 H 1 1.44 . . 1 . . . . . . . . . 4587 1
132 . 1 1 20 20 GLY H H 1 7.97 . . 1 . . . . . . . . . 4587 1
133 . 1 1 20 20 GLY HA2 H 1 3.65 . . 2 . . . . . . . . . 4587 1
134 . 1 1 20 20 GLY HA3 H 1 4.35 . . 2 . . . . . . . . . 4587 1
135 . 1 1 21 21 ALA H H 1 6.93 . . 1 . . . . . . . . . 4587 1
136 . 1 1 21 21 ALA HA H 1 4.52 . . 1 . . . . . . . . . 4587 1
137 . 1 1 21 21 ALA HB1 H 1 1.21 . . 1 . . . . . . . . . 4587 1
138 . 1 1 21 21 ALA HB2 H 1 1.21 . . 1 . . . . . . . . . 4587 1
139 . 1 1 21 21 ALA HB3 H 1 1.21 . . 1 . . . . . . . . . 4587 1
140 . 1 1 22 22 PRO HA H 1 4.45 . . 1 . . . . . . . . . 4587 1
141 . 1 1 22 22 PRO HB2 H 1 2.00 . . 2 . . . . . . . . . 4587 1
142 . 1 1 22 22 PRO HB3 H 1 2.55 . . 2 . . . . . . . . . 4587 1
143 . 1 1 22 22 PRO HG2 H 1 2.12 . . 1 . . . . . . . . . 4587 1
144 . 1 1 22 22 PRO HG3 H 1 2.12 . . 1 . . . . . . . . . 4587 1
145 . 1 1 22 22 PRO HD2 H 1 3.50 . . 2 . . . . . . . . . 4587 1
146 . 1 1 22 22 PRO HD3 H 1 3.96 . . 2 . . . . . . . . . 4587 1
147 . 1 1 23 23 ARG H H 1 9.30 . . 1 . . . . . . . . . 4587 1
148 . 1 1 23 23 ARG HA H 1 3.88 . . 1 . . . . . . . . . 4587 1
149 . 1 1 23 23 ARG HB2 H 1 1.88 . . 2 . . . . . . . . . 4587 1
150 . 1 1 23 23 ARG HB3 H 1 1.98 . . 2 . . . . . . . . . 4587 1
151 . 1 1 23 23 ARG HG2 H 1 1.64 . . 1 . . . . . . . . . 4587 1
152 . 1 1 23 23 ARG HG3 H 1 1.64 . . 1 . . . . . . . . . 4587 1
153 . 1 1 23 23 ARG HD2 H 1 3.15 . . 2 . . . . . . . . . 4587 1
154 . 1 1 23 23 ARG HD3 H 1 3.27 . . 2 . . . . . . . . . 4587 1
155 . 1 1 23 23 ARG HE H 1 7.87 . . 1 . . . . . . . . . 4587 1
156 . 1 1 24 24 PRO HA H 1 4.37 . . 1 . . . . . . . . . 4587 1
157 . 1 1 24 24 PRO HB2 H 1 2.00 . . 2 . . . . . . . . . 4587 1
158 . 1 1 24 24 PRO HB3 H 1 2.40 . . 2 . . . . . . . . . 4587 1
159 . 1 1 24 24 PRO HG2 H 1 2.00 . . 2 . . . . . . . . . 4587 1
160 . 1 1 24 24 PRO HG3 H 1 2.14 . . 2 . . . . . . . . . 4587 1
161 . 1 1 24 24 PRO HD2 H 1 3.86 . . 2 . . . . . . . . . 4587 1
162 . 1 1 24 24 PRO HD3 H 1 3.96 . . 2 . . . . . . . . . 4587 1
163 . 1 1 25 25 THR H H 1 6.91 . . 1 . . . . . . . . . 4587 1
164 . 1 1 25 25 THR HA H 1 4.01 . . 1 . . . . . . . . . 4587 1
165 . 1 1 25 25 THR HB H 1 4.25 . . 1 . . . . . . . . . 4587 1
166 . 1 1 25 25 THR HG21 H 1 1.21 . . 1 . . . . . . . . . 4587 1
167 . 1 1 25 25 THR HG22 H 1 1.21 . . 1 . . . . . . . . . 4587 1
168 . 1 1 25 25 THR HG23 H 1 1.21 . . 1 . . . . . . . . . 4587 1
169 . 1 1 26 26 CYS H H 1 7.97 . . 1 . . . . . . . . . 4587 1
170 . 1 1 26 26 CYS HA H 1 4.72 . . 1 . . . . . . . . . 4587 1
171 . 1 1 26 26 CYS HB2 H 1 2.27 . . 2 . . . . . . . . . 4587 1
172 . 1 1 26 26 CYS HB3 H 1 2.73 . . 2 . . . . . . . . . 4587 1
173 . 1 1 27 27 ALA H H 1 9.61 . . 1 . . . . . . . . . 4587 1
174 . 1 1 27 27 ALA HA H 1 3.94 . . 1 . . . . . . . . . 4587 1
175 . 1 1 27 27 ALA HB1 H 1 1.51 . . 1 . . . . . . . . . 4587 1
176 . 1 1 27 27 ALA HB2 H 1 1.51 . . 1 . . . . . . . . . 4587 1
177 . 1 1 27 27 ALA HB3 H 1 1.51 . . 1 . . . . . . . . . 4587 1
178 . 1 1 28 28 LYS H H 1 7.67 . . 1 . . . . . . . . . 4587 1
179 . 1 1 28 28 LYS HA H 1 4.12 . . 1 . . . . . . . . . 4587 1
180 . 1 1 28 28 LYS HB2 H 1 2.03 . . 1 . . . . . . . . . 4587 1
181 . 1 1 28 28 LYS HB3 H 1 2.03 . . 1 . . . . . . . . . 4587 1
182 . 1 1 28 28 LYS HG2 H 1 1.52 . . 2 . . . . . . . . . 4587 1
183 . 1 1 28 28 LYS HG3 H 1 1.56 . . 2 . . . . . . . . . 4587 1
184 . 1 1 28 28 LYS HD2 H 1 1.74 . . 1 . . . . . . . . . 4587 1
185 . 1 1 28 28 LYS HD3 H 1 1.74 . . 1 . . . . . . . . . 4587 1
186 . 1 1 28 28 LYS HE2 H 1 3.02 . . 9 . . . . . . . . . 4587 1
187 . 1 1 28 28 LYS HE3 H 1 3.02 . . 9 . . . . . . . . . 4587 1
188 . 1 1 28 28 LYS HZ1 H 1 7.64 . . 1 . . . . . . . . . 4587 1
189 . 1 1 28 28 LYS HZ2 H 1 7.64 . . 1 . . . . . . . . . 4587 1
190 . 1 1 28 28 LYS HZ3 H 1 7.64 . . 1 . . . . . . . . . 4587 1
191 . 1 1 29 29 LEU H H 1 7.83 . . 1 . . . . . . . . . 4587 1
192 . 1 1 29 29 LEU HA H 1 4.20 . . 1 . . . . . . . . . 4587 1
193 . 1 1 29 29 LEU HB2 H 1 1.66 . . 2 . . . . . . . . . 4587 1
194 . 1 1 29 29 LEU HB3 H 1 1.73 . . 2 . . . . . . . . . 4587 1
195 . 1 1 29 29 LEU HG H 1 0.87 . . 1 . . . . . . . . . 4587 1
196 . 1 1 29 29 LEU HD11 H 1 0.87 . . 2 . . . . . . . . . 4587 1
197 . 1 1 29 29 LEU HD12 H 1 0.87 . . 2 . . . . . . . . . 4587 1
198 . 1 1 29 29 LEU HD13 H 1 0.87 . . 2 . . . . . . . . . 4587 1
199 . 1 1 29 29 LEU HD21 H 1 0.90 . . 2 . . . . . . . . . 4587 1
200 . 1 1 29 29 LEU HD22 H 1 0.90 . . 2 . . . . . . . . . 4587 1
201 . 1 1 29 29 LEU HD23 H 1 0.90 . . 2 . . . . . . . . . 4587 1
202 . 1 1 30 30 SER H H 1 7.63 . . 1 . . . . . . . . . 4587 1
203 . 1 1 30 30 SER HA H 1 4.32 . . 1 . . . . . . . . . 4587 1
204 . 1 1 30 30 SER HB2 H 1 3.75 . . 2 . . . . . . . . . 4587 1
205 . 1 1 30 30 SER HB3 H 1 4.80 . . 2 . . . . . . . . . 4587 1
206 . 1 1 30 30 SER HG H 1 5.82 . . 1 . . . . . . . . . 4587 1
207 . 1 1 31 31 GLY H H 1 8.03 . . 1 . . . . . . . . . 4587 1
208 . 1 1 31 31 GLY HA2 H 1 3.98 . . 2 . . . . . . . . . 4587 1
209 . 1 1 31 31 GLY HA3 H 1 4.39 . . 2 . . . . . . . . . 4587 1
210 . 1 1 32 32 CYS H H 1 8.09 . . 1 . . . . . . . . . 4587 1
211 . 1 1 32 32 CYS HA H 1 5.00 . . 1 . . . . . . . . . 4587 1
212 . 1 1 32 32 CYS HB2 H 1 2.40 . . 2 . . . . . . . . . 4587 1
213 . 1 1 32 32 CYS HB3 H 1 3.03 . . 2 . . . . . . . . . 4587 1
214 . 1 1 33 33 LYS H H 1 9.06 . . 1 . . . . . . . . . 4587 1
215 . 1 1 33 33 LYS HA H 1 4.53 . . 1 . . . . . . . . . 4587 1
216 . 1 1 33 33 LYS HB2 H 1 1.29 . . 1 . . . . . . . . . 4587 1
217 . 1 1 33 33 LYS HB3 H 1 1.29 . . 1 . . . . . . . . . 4587 1
218 . 1 1 33 33 LYS HG2 H 1 0.70 . . 2 . . . . . . . . . 4587 1
219 . 1 1 33 33 LYS HG3 H 1 1.04 . . 2 . . . . . . . . . 4587 1
220 . 1 1 33 33 LYS HD2 H 1 0.92 . . 2 . . . . . . . . . 4587 1
221 . 1 1 33 33 LYS HD3 H 1 1.12 . . 2 . . . . . . . . . 4587 1
222 . 1 1 33 33 LYS HE2 H 1 2.44 . . 2 . . . . . . . . . 4587 1
223 . 1 1 33 33 LYS HE3 H 1 2.51 . . 2 . . . . . . . . . 4587 1
224 . 1 1 33 33 LYS HZ1 H 1 7.49 . . 1 . . . . . . . . . 4587 1
225 . 1 1 33 33 LYS HZ2 H 1 7.49 . . 1 . . . . . . . . . 4587 1
226 . 1 1 33 33 LYS HZ3 H 1 7.49 . . 1 . . . . . . . . . 4587 1
227 . 1 1 34 34 ILE H H 1 8.63 . . 1 . . . . . . . . . 4587 1
228 . 1 1 34 34 ILE HA H 1 4.60 . . 1 . . . . . . . . . 4587 1
229 . 1 1 34 34 ILE HB H 1 1.89 . . 1 . . . . . . . . . 4587 1
230 . 1 1 34 34 ILE HG12 H 1 1.13 . . 9 . . . . . . . . . 4587 1
231 . 1 1 34 34 ILE HG13 H 1 1.3 . . 9 . . . . . . . . . 4587 1
232 . 1 1 34 34 ILE HG21 H 1 0.72 . . 1 . . . . . . . . . 4587 1
233 . 1 1 34 34 ILE HG22 H 1 0.72 . . 1 . . . . . . . . . 4587 1
234 . 1 1 34 34 ILE HG23 H 1 0.72 . . 1 . . . . . . . . . 4587 1
235 . 1 1 34 34 ILE HD11 H 1 0.65 . . 1 . . . . . . . . . 4587 1
236 . 1 1 34 34 ILE HD12 H 1 0.65 . . 1 . . . . . . . . . 4587 1
237 . 1 1 34 34 ILE HD13 H 1 0.65 . . 1 . . . . . . . . . 4587 1
238 . 1 1 35 35 ILE H H 1 8.82 . . 1 . . . . . . . . . 4587 1
239 . 1 1 35 35 ILE HA H 1 4.79 . . 1 . . . . . . . . . 4587 1
240 . 1 1 35 35 ILE HB H 1 2.03 . . 1 . . . . . . . . . 4587 1
241 . 1 1 35 35 ILE HG12 H 1 0.99 . . 9 . . . . . . . . . 4587 1
242 . 1 1 35 35 ILE HG13 H 1 1.29 . . 9 . . . . . . . . . 4587 1
243 . 1 1 35 35 ILE HG21 H 1 0.73 . . 1 . . . . . . . . . 4587 1
244 . 1 1 35 35 ILE HG22 H 1 0.73 . . 1 . . . . . . . . . 4587 1
245 . 1 1 35 35 ILE HG23 H 1 0.73 . . 1 . . . . . . . . . 4587 1
246 . 1 1 35 35 ILE HD11 H 1 0.58 . . 1 . . . . . . . . . 4587 1
247 . 1 1 35 35 ILE HD12 H 1 0.58 . . 1 . . . . . . . . . 4587 1
248 . 1 1 35 35 ILE HD13 H 1 0.58 . . 1 . . . . . . . . . 4587 1
249 . 1 1 36 36 SER H H 1 8.84 . . 1 . . . . . . . . . 4587 1
250 . 1 1 36 36 SER HA H 1 4.56 . . 1 . . . . . . . . . 4587 1
251 . 1 1 36 36 SER HB2 H 1 3.86 . . 2 . . . . . . . . . 4587 1
252 . 1 1 36 36 SER HB3 H 1 3.89 . . 2 . . . . . . . . . 4587 1
253 . 1 1 37 37 GLY H H 1 7.84 . . 1 . . . . . . . . . 4587 1
254 . 1 1 37 37 GLY HA2 H 1 4.05 . . 2 . . . . . . . . . 4587 1
255 . 1 1 37 37 GLY HA3 H 1 4.21 . . 2 . . . . . . . . . 4587 1
256 . 1 1 38 38 SER H H 1 8.40 . . 1 . . . . . . . . . 4587 1
257 . 1 1 38 38 SER HA H 1 4.54 . . 1 . . . . . . . . . 4587 1
258 . 1 1 38 38 SER HB2 H 1 3.89 . . 2 . . . . . . . . . 4587 1
259 . 1 1 38 38 SER HB3 H 1 3.92 . . 2 . . . . . . . . . 4587 1
260 . 1 1 39 39 THR H H 1 7.94 . . 1 . . . . . . . . . 4587 1
261 . 1 1 39 39 THR HA H 1 4.51 . . 1 . . . . . . . . . 4587 1
262 . 1 1 39 39 THR HB H 1 3.89 . . 1 . . . . . . . . . 4587 1
263 . 1 1 39 39 THR HG21 H 1 1.18 . . 1 . . . . . . . . . 4587 1
264 . 1 1 39 39 THR HG22 H 1 1.18 . . 1 . . . . . . . . . 4587 1
265 . 1 1 39 39 THR HG23 H 1 1.18 . . 1 . . . . . . . . . 4587 1
266 . 1 1 40 40 CYS H H 1 9.27 . . 1 . . . . . . . . . 4587 1
267 . 1 1 40 40 CYS HA H 1 4.80 . . 1 . . . . . . . . . 4587 1
268 . 1 1 40 40 CYS HB2 H 1 2.62 . . 2 . . . . . . . . . 4587 1
269 . 1 1 40 40 CYS HB3 H 1 3.69 . . 2 . . . . . . . . . 4587 1
270 . 1 1 41 41 PRO HA H 1 4.67 . . 1 . . . . . . . . . 4587 1
271 . 1 1 41 41 PRO HB2 H 1 2.33 . . 2 . . . . . . . . . 4587 1
272 . 1 1 41 41 PRO HB3 H 1 2.45 . . 2 . . . . . . . . . 4587 1
273 . 1 1 41 41 PRO HG2 H 1 2.04 . . 2 . . . . . . . . . 4587 1
274 . 1 1 41 41 PRO HG3 H 1 2.20 . . 2 . . . . . . . . . 4587 1
275 . 1 1 41 41 PRO HD2 H 1 3.64 . . 2 . . . . . . . . . 4587 1
276 . 1 1 41 41 PRO HD3 H 1 3.85 . . 2 . . . . . . . . . 4587 1
277 . 1 1 42 42 SER H H 1 8.97 . . 1 . . . . . . . . . 4587 1
278 . 1 1 42 42 SER HA H 1 4.05 . . 1 . . . . . . . . . 4587 1
279 . 1 1 42 42 SER HB2 H 1 3.93 . . 1 . . . . . . . . . 4587 1
280 . 1 1 42 42 SER HB3 H 1 3.93 . . 1 . . . . . . . . . 4587 1
281 . 1 1 43 43 ASP H H 1 8.65 . . 1 . . . . . . . . . 4587 1
282 . 1 1 43 43 ASP HA H 1 4.54 . . 1 . . . . . . . . . 4587 1
283 . 1 1 43 43 ASP HB2 H 1 2.77 . . 2 . . . . . . . . . 4587 1
284 . 1 1 43 43 ASP HB3 H 1 2.80 . . 2 . . . . . . . . . 4587 1
285 . 1 1 44 44 TYR H H 1 7.79 . . 1 . . . . . . . . . 4587 1
286 . 1 1 44 44 TYR HA H 1 4.38 . . 1 . . . . . . . . . 4587 1
287 . 1 1 44 44 TYR HB2 H 1 2.39 . . 2 . . . . . . . . . 4587 1
288 . 1 1 44 44 TYR HB3 H 1 2.46 . . 2 . . . . . . . . . 4587 1
289 . 1 1 45 45 PRO HA H 1 4.56 . . 1 . . . . . . . . . 4587 1
290 . 1 1 45 45 PRO HB2 H 1 2.07 . . 1 . . . . . . . . . 4587 1
291 . 1 1 45 45 PRO HB3 H 1 2.07 . . 1 . . . . . . . . . 4587 1
292 . 1 1 45 45 PRO HG2 H 1 1.67 . . 2 . . . . . . . . . 4587 1
293 . 1 1 45 45 PRO HG3 H 1 2.07 . . 2 . . . . . . . . . 4587 1
294 . 1 1 45 45 PRO HD2 H 1 3.41 . . 1 . . . . . . . . . 4587 1
295 . 1 1 45 45 PRO HD3 H 1 3.41 . . 1 . . . . . . . . . 4587 1
296 . 1 1 46 46 LYS H H 1 8.36 . . 1 . . . . . . . . . 4587 1
297 . 1 1 46 46 LYS HA H 1 4.36 . . 1 . . . . . . . . . 4587 1
298 . 1 1 46 46 LYS HB2 H 1 1.17 . . 1 . . . . . . . . . 4587 1
299 . 1 1 46 46 LYS HB3 H 1 1.17 . . 1 . . . . . . . . . 4587 1
300 . 1 1 46 46 LYS HG2 H 1 1.79 . . 1 . . . . . . . . . 4587 1
301 . 1 1 46 46 LYS HG3 H 1 1.79 . . 1 . . . . . . . . . 4587 1
302 . 1 1 46 46 LYS HD2 H 1 1.47 . . 2 . . . . . . . . . 4587 1
303 . 1 1 46 46 LYS HD3 H 1 1.61 . . 2 . . . . . . . . . 4587 1
304 . 1 1 46 46 LYS HE2 H 1 2.93 . . 2 . . . . . . . . . 4587 1
305 . 1 1 46 46 LYS HE3 H 1 3.00 . . 2 . . . . . . . . . 4587 1
306 . 1 1 46 46 LYS HZ1 H 1 7.67 . . 1 . . . . . . . . . 4587 1
307 . 1 1 46 46 LYS HZ2 H 1 7.67 . . 1 . . . . . . . . . 4587 1
308 . 1 1 46 46 LYS HZ3 H 1 7.67 . . 1 . . . . . . . . . 4587 1
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