data_4643
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 4643
_Entry.Title
;
The solution structure of sheep myeloid antimicrobial peptide (smap29) and its
relationship to biological function
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2000-09-07
_Entry.Accession_date 2001-03-16
_Entry.Last_release_date 2002-09-23
_Entry.Original_release_date 2002-09-23
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_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.Entry_ID
1 A. Waring . J. . 4643
2 M. Sawai . V. . 4643
3 P. McCray . B. . 4643
4 A. Robertson . D. . 4643
5 R. Lehrer . I. . 4643
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 4643
coupling_constants 1 4643
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 203 4643
'coupling constants' 8 4643
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 . . 2002-09-23 2000-09-07 original author . 4643
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 4643
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code 21930705
_Citation.DOI .
_Citation.PubMed_ID 11856344
_Citation.Full_citation .
_Citation.Title 'SMAP-29 has two LPS-binding sites and a central hinge'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Eur. J. Biochem.'
_Citation.Journal_name_full .
_Citation.Journal_volume 269
_Citation.Journal_issue 4
_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 1181
_Citation.Page_last 1189
_Citation.Year 2002
_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.Entry_ID
_Citation_author.Citation_ID
1 B. Tack . F. . 4643 1
2 M. Sawai . V. . 4643 1
3 W. Kearny . R. . 4643 1
4 A. Robertson . D. . 4643 1
5 M. Sherman . A. . 4643 1
6 W. Wang . . . 4643 1
7 T. Hong . . . 4643 1
8 L. Boo . M. . 4643 1
9 H. Wu . . . 4643 1
10 A. Waring . J. . 4643 1
11 R. Lehrer . I. . 4643 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'random-ordered coil-loop' 4643 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_SMAP
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_SMAP
_Assembly.Entry_ID 4643
_Assembly.ID 1
_Assembly.Name 'MYELOID ANTIMICROBIAL PEPTIDE'
_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 'not present'
_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 4643 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 'MYELOID ANTIMICROBIAL PEPTIDE' 1 $SMAP . . . native . . . . . 4643 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
. PDB 1FRY . . . . . . 4643 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'MYELOID ANTIMICROBIAL PEPTIDE' system 4643 1
'MYELOID ANTIMICROBIAL PEPTIDE' abbreviation 4643 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_SMAP
_Entity.Sf_category entity
_Entity.Sf_framecode SMAP
_Entity.Entry_ID 4643
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'MYELOID ANTIMICROBIAL PEPTIDE'
_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
;
RGLRRLGRKIAHGVKKYGPT
VLRIIRIAG
;
_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 29
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'not present'
_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 .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-11-24
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 1FRY . "The Solution Structure Of Sheep Myeloid Antimicrobial Peptide, Residues 1-29 (Smap29)" . . . . . 96.55 29 100.00 100.00 4.10e-08 . . . . 4643 1
2 no EMBL CAA63412 . "cathelin-related prepropeptide [Ovis aries]" . . . . . 100.00 160 100.00 100.00 2.46e-10 . . . . 4643 1
3 no EMBL CAA63413 . "cathelin-related prepropeptide [Ovis aries]" . . . . . 100.00 160 100.00 100.00 4.72e-10 . . . . 4643 1
4 no GB AAA85470 . "SMAP-29 [Ovis aries]" . . . . . 100.00 160 100.00 100.00 9.79e-10 . . . . 4643 1
5 no GB AAB49715 . "myeloid antimicrobial peptide precursor [Ovis aries]" . . . . . 100.00 160 100.00 100.00 9.79e-10 . . . . 4643 1
6 no REF NP_001009406 . "cathelin-related peptide SC5 precursor [Ovis aries]" . . . . . 100.00 160 100.00 100.00 4.72e-10 . . . . 4643 1
7 no SP P49928 . "RecName: Full=Cathelin-related peptide SC5; AltName: Full=Antibacterial peptide SMAP-29; AltName: Full=Myeloid antibacterial pe" . . . . . 100.00 160 100.00 100.00 2.46e-10 . . . . 4643 1
8 no SP P49929 . "RecName: Full=Cathelin-related peptide SC5; AltName: Full=Antibacterial peptide SMAP-29; AltName: Full=Myeloid antibacterial pe" . . . . . 100.00 160 100.00 100.00 4.72e-10 . . . . 4643 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'MYELOID ANTIMICROBIAL PEPTIDE' common 4643 1
'MYELOID ANTIMICROBIAL PEPTIDE' abbreviation 4643 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 . ARG . 4643 1
2 . GLY . 4643 1
3 . LEU . 4643 1
4 . ARG . 4643 1
5 . ARG . 4643 1
6 . LEU . 4643 1
7 . GLY . 4643 1
8 . ARG . 4643 1
9 . LYS . 4643 1
10 . ILE . 4643 1
11 . ALA . 4643 1
12 . HIS . 4643 1
13 . GLY . 4643 1
14 . VAL . 4643 1
15 . LYS . 4643 1
16 . LYS . 4643 1
17 . TYR . 4643 1
18 . GLY . 4643 1
19 . PRO . 4643 1
20 . THR . 4643 1
21 . VAL . 4643 1
22 . LEU . 4643 1
23 . ARG . 4643 1
24 . ILE . 4643 1
25 . ILE . 4643 1
26 . ARG . 4643 1
27 . ILE . 4643 1
28 . ALA . 4643 1
29 . GLY . 4643 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
. ARG 1 1 4643 1
. GLY 2 2 4643 1
. LEU 3 3 4643 1
. ARG 4 4 4643 1
. ARG 5 5 4643 1
. LEU 6 6 4643 1
. GLY 7 7 4643 1
. ARG 8 8 4643 1
. LYS 9 9 4643 1
. ILE 10 10 4643 1
. ALA 11 11 4643 1
. HIS 12 12 4643 1
. GLY 13 13 4643 1
. VAL 14 14 4643 1
. LYS 15 15 4643 1
. LYS 16 16 4643 1
. TYR 17 17 4643 1
. GLY 18 18 4643 1
. PRO 19 19 4643 1
. THR 20 20 4643 1
. VAL 21 21 4643 1
. LEU 22 22 4643 1
. ARG 23 23 4643 1
. ILE 24 24 4643 1
. ILE 25 25 4643 1
. ARG 26 26 4643 1
. ILE 27 27 4643 1
. ALA 28 28 4643 1
. GLY 29 29 4643 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 4643
_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.Subvariant
_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.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $SMAP . 9940 organism . 'Ovis aries' sheep . . Eukaryota Metazoa Ovis aries . . . . . . . . . . . . . . . . . . . . . 4643 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 4643
_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_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_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.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $SMAP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4643 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 4643
_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 'MYELOID ANTIMICROBIAL PEPTIDE' . . . 1 $SMAP . . 1 . . mM . . . . 4643 1
2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 4643 1
3 H2O . . . . . . . 60 . . % . . . . 4643 1
4 trifluoroethanol [U-2H] . . . . . . 40 . . % . . . . 4643 1
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 4643
_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 5.94 . pH 4643 1
temperature 298 . K 4643 1
'ionic strength' 50 . mM 4643 1
pressure 1 . atm 4643 1
stop_
save_
############################
# Computer software used #
############################
save_DYANA
_Software.Sf_category software
_Software.Sf_framecode DYANA
_Software.Entry_ID 4643
_Software.ID 1
_Software.Name DYANA
_Software.Version 1.5
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 4643 1
stop_
save_
save_VNMR4.3b
_Software.Sf_category software
_Software.Sf_framecode VNMR4.3b
_Software.Entry_ID 4643
_Software.ID 2
_Software.Name VNMR
_Software.Version 4.3b
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 4643 2
stop_
save_
save_VNMR6.1b
_Software.Sf_category software
_Software.Sf_framecode VNMR6.1b
_Software.Entry_ID 4643
_Software.ID 3
_Software.Name VNMR
_Software.Version 6.1b
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 4643 3
refinement 4643 3
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 4643
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model UNITY
_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 4643
_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 spectrometer_1 Varian UNITY . 500 . . . 4643 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 4643
_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' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4643 1
2 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4643 1
3 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4643 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 4643
_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.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 4643 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 4643
_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 $sample_1 . 4643 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.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 2 2 GLY H H 1 7.55 . . 1 . . . . . . . . 4643 1
2 . 1 1 2 2 GLY HA2 H 1 3.62 . . 2 . . . . . . . . 4643 1
3 . 1 1 2 2 GLY HA3 H 1 3.72 . . 2 . . . . . . . . 4643 1
4 . 1 1 3 3 LEU H H 1 7.50 . . 1 . . . . . . . . 4643 1
5 . 1 1 3 3 LEU HA H 1 3.96 . . 1 . . . . . . . . 4643 1
6 . 1 1 3 3 LEU HB2 H 1 1.78 . . 1 . . . . . . . . 4643 1
7 . 1 1 3 3 LEU HB3 H 1 1.78 . . 1 . . . . . . . . 4643 1
8 . 1 1 3 3 LEU HG H 1 1.61 . . 1 . . . . . . . . 4643 1
9 . 1 1 3 3 LEU HD11 H 1 0.83 . . 2 . . . . . . . . 4643 1
10 . 1 1 3 3 LEU HD12 H 1 0.83 . . 2 . . . . . . . . 4643 1
11 . 1 1 3 3 LEU HD13 H 1 0.83 . . 2 . . . . . . . . 4643 1
12 . 1 1 3 3 LEU HD21 H 1 0.71 . . 2 . . . . . . . . 4643 1
13 . 1 1 3 3 LEU HD22 H 1 0.71 . . 2 . . . . . . . . 4643 1
14 . 1 1 3 3 LEU HD23 H 1 0.71 . . 2 . . . . . . . . 4643 1
15 . 1 1 4 4 ARG H H 1 7.88 . . 1 . . . . . . . . 4643 1
16 . 1 1 4 4 ARG HA H 1 4.00 . . 1 . . . . . . . . 4643 1
17 . 1 1 4 4 ARG HB2 H 1 1.84 . . 1 . . . . . . . . 4643 1
18 . 1 1 4 4 ARG HB3 H 1 1.84 . . 1 . . . . . . . . 4643 1
19 . 1 1 4 4 ARG HD2 H 1 3.10 . . 1 . . . . . . . . 4643 1
20 . 1 1 4 4 ARG HD3 H 1 3.10 . . 1 . . . . . . . . 4643 1
21 . 1 1 5 5 ARG H H 1 8.59 . . 1 . . . . . . . . 4643 1
22 . 1 1 5 5 ARG HA H 1 4.03 . . 1 . . . . . . . . 4643 1
23 . 1 1 6 6 LEU H H 1 7.86 . . 1 . . . . . . . . 4643 1
24 . 1 1 6 6 LEU HA H 1 4.09 . . 1 . . . . . . . . 4643 1
25 . 1 1 6 6 LEU HB2 H 1 1.72 . . 1 . . . . . . . . 4643 1
26 . 1 1 6 6 LEU HB3 H 1 1.72 . . 1 . . . . . . . . 4643 1
27 . 1 1 6 6 LEU HG H 1 1.55 . . 1 . . . . . . . . 4643 1
28 . 1 1 6 6 LEU HD11 H 1 0.84 . . 2 . . . . . . . . 4643 1
29 . 1 1 6 6 LEU HD12 H 1 0.84 . . 2 . . . . . . . . 4643 1
30 . 1 1 6 6 LEU HD13 H 1 0.84 . . 2 . . . . . . . . 4643 1
31 . 1 1 6 6 LEU HD21 H 1 0.80 . . 2 . . . . . . . . 4643 1
32 . 1 1 6 6 LEU HD22 H 1 0.80 . . 2 . . . . . . . . 4643 1
33 . 1 1 6 6 LEU HD23 H 1 0.80 . . 2 . . . . . . . . 4643 1
34 . 1 1 7 7 GLY H H 1 8.23 . . 1 . . . . . . . . 4643 1
35 . 1 1 7 7 GLY HA2 H 1 3.67 . . 2 . . . . . . . . 4643 1
36 . 1 1 7 7 GLY HA3 H 1 3.79 . . 2 . . . . . . . . 4643 1
37 . 1 1 8 8 ARG H H 1 8.25 . . 1 . . . . . . . . 4643 1
38 . 1 1 8 8 ARG HA H 1 3.85 . . 1 . . . . . . . . 4643 1
39 . 1 1 9 9 LYS H H 1 7.82 . . 1 . . . . . . . . 4643 1
40 . 1 1 9 9 LYS HA H 1 4.04 . . 1 . . . . . . . . 4643 1
41 . 1 1 9 9 LYS HB2 H 1 1.95 . . 1 . . . . . . . . 4643 1
42 . 1 1 9 9 LYS HB3 H 1 1.95 . . 1 . . . . . . . . 4643 1
43 . 1 1 9 9 LYS HG2 H 1 1.38 . . 1 . . . . . . . . 4643 1
44 . 1 1 9 9 LYS HG3 H 1 1.38 . . 1 . . . . . . . . 4643 1
45 . 1 1 9 9 LYS HD2 H 1 1.61 . . 1 . . . . . . . . 4643 1
46 . 1 1 9 9 LYS HD3 H 1 1.61 . . 1 . . . . . . . . 4643 1
47 . 1 1 9 9 LYS HE2 H 1 2.88 . . 1 . . . . . . . . 4643 1
48 . 1 1 9 9 LYS HE3 H 1 2.88 . . 1 . . . . . . . . 4643 1
49 . 1 1 10 10 ILE H H 1 8.30 . . 1 . . . . . . . . 4643 1
50 . 1 1 10 10 ILE HA H 1 3.65 . . 1 . . . . . . . . 4643 1
51 . 1 1 10 10 ILE HB H 1 1.83 . . 1 . . . . . . . . 4643 1
52 . 1 1 10 10 ILE HG21 H 1 0.76 . . 1 . . . . . . . . 4643 1
53 . 1 1 10 10 ILE HG22 H 1 0.76 . . 1 . . . . . . . . 4643 1
54 . 1 1 10 10 ILE HG23 H 1 0.76 . . 1 . . . . . . . . 4643 1
55 . 1 1 10 10 ILE HG12 H 1 1.00 . . 2 . . . . . . . . 4643 1
56 . 1 1 10 10 ILE HG13 H 1 1.66 . . 2 . . . . . . . . 4643 1
57 . 1 1 10 10 ILE HD11 H 1 0.71 . . 1 . . . . . . . . 4643 1
58 . 1 1 10 10 ILE HD12 H 1 0.71 . . 1 . . . . . . . . 4643 1
59 . 1 1 10 10 ILE HD13 H 1 0.71 . . 1 . . . . . . . . 4643 1
60 . 1 1 11 11 ALA H H 1 8.15 . . 1 . . . . . . . . 4643 1
61 . 1 1 11 11 ALA HA H 1 3.92 . . 1 . . . . . . . . 4643 1
62 . 1 1 11 11 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 4643 1
63 . 1 1 11 11 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 4643 1
64 . 1 1 11 11 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 4643 1
65 . 1 1 12 12 HIS H H 1 8.07 . . 1 . . . . . . . . 4643 1
66 . 1 1 12 12 HIS HA H 1 4.20 . . 1 . . . . . . . . 4643 1
67 . 1 1 12 12 HIS HB2 H 1 3.23 . . 1 . . . . . . . . 4643 1
68 . 1 1 12 12 HIS HB3 H 1 3.23 . . 1 . . . . . . . . 4643 1
69 . 1 1 12 12 HIS HD2 H 1 8.02 . . 1 . . . . . . . . 4643 1
70 . 1 1 12 12 HIS HE1 H 1 7.04 . . 1 . . . . . . . . 4643 1
71 . 1 1 13 13 GLY H H 1 8.24 . . 1 . . . . . . . . 4643 1
72 . 1 1 13 13 GLY HA2 H 1 3.96 . . 2 . . . . . . . . 4643 1
73 . 1 1 13 13 GLY HA3 H 1 4.38 . . 2 . . . . . . . . 4643 1
74 . 1 1 14 14 VAL H H 1 8.63 . . 1 . . . . . . . . 4643 1
75 . 1 1 14 14 VAL HA H 1 3.68 . . 1 . . . . . . . . 4643 1
76 . 1 1 14 14 VAL HB H 1 2.04 . . 1 . . . . . . . . 4643 1
77 . 1 1 14 14 VAL HG11 H 1 0.92 . . 2 . . . . . . . . 4643 1
78 . 1 1 14 14 VAL HG12 H 1 0.92 . . 2 . . . . . . . . 4643 1
79 . 1 1 14 14 VAL HG13 H 1 0.92 . . 2 . . . . . . . . 4643 1
80 . 1 1 14 14 VAL HG21 H 1 0.76 . . 2 . . . . . . . . 4643 1
81 . 1 1 14 14 VAL HG22 H 1 0.76 . . 2 . . . . . . . . 4643 1
82 . 1 1 14 14 VAL HG23 H 1 0.76 . . 2 . . . . . . . . 4643 1
83 . 1 1 15 15 LYS H H 1 7.84 . . 1 . . . . . . . . 4643 1
84 . 1 1 15 15 LYS HA H 1 3.87 . . 1 . . . . . . . . 4643 1
85 . 1 1 15 15 LYS HB2 H 1 1.80 . . 1 . . . . . . . . 4643 1
86 . 1 1 15 15 LYS HB3 H 1 1.80 . . 1 . . . . . . . . 4643 1
87 . 1 1 15 15 LYS HG2 H 1 1.30 . . 2 . . . . . . . . 4643 1
88 . 1 1 15 15 LYS HG3 H 1 1.45 . . 2 . . . . . . . . 4643 1
89 . 1 1 15 15 LYS HD2 H 1 1.59 . . 1 . . . . . . . . 4643 1
90 . 1 1 15 15 LYS HD3 H 1 1.59 . . 1 . . . . . . . . 4643 1
91 . 1 1 15 15 LYS HE2 H 1 2.85 . . 1 . . . . . . . . 4643 1
92 . 1 1 15 15 LYS HE3 H 1 2.85 . . 1 . . . . . . . . 4643 1
93 . 1 1 16 16 LYS H H 1 7.61 . . 1 . . . . . . . . 4643 1
94 . 1 1 16 16 LYS HA H 1 3.86 . . 1 . . . . . . . . 4643 1
95 . 1 1 16 16 LYS HB2 H 1 1.26 . . 2 . . . . . . . . 4643 1
96 . 1 1 16 16 LYS HB3 H 1 1.12 . . 2 . . . . . . . . 4643 1
97 . 1 1 16 16 LYS HG2 H 1 0.86 . . 2 . . . . . . . . 4643 1
98 . 1 1 16 16 LYS HG3 H 1 0.44 . . 2 . . . . . . . . 4643 1
99 . 1 1 16 16 LYS HD2 H 1 1.34 . . 1 . . . . . . . . 4643 1
100 . 1 1 16 16 LYS HD3 H 1 1.34 . . 1 . . . . . . . . 4643 1
101 . 1 1 16 16 LYS HE2 H 1 2.70 . . 1 . . . . . . . . 4643 1
102 . 1 1 16 16 LYS HE3 H 1 2.70 . . 1 . . . . . . . . 4643 1
103 . 1 1 17 17 TYR H H 1 8.47 . . 1 . . . . . . . . 4643 1
104 . 1 1 17 17 TYR HA H 1 4.66 . . 1 . . . . . . . . 4643 1
105 . 1 1 17 17 TYR HB2 H 1 3.15 . . 2 . . . . . . . . 4643 1
106 . 1 1 17 17 TYR HB3 H 1 2.75 . . 2 . . . . . . . . 4643 1
107 . 1 1 17 17 TYR HD1 H 1 7.13 . . 1 . . . . . . . . 4643 1
108 . 1 1 17 17 TYR HD2 H 1 7.13 . . 1 . . . . . . . . 4643 1
109 . 1 1 17 17 TYR HE1 H 1 6.75 . . 1 . . . . . . . . 4643 1
110 . 1 1 17 17 TYR HE2 H 1 6.75 . . 1 . . . . . . . . 4643 1
111 . 1 1 18 18 GLY H H 1 8.24 . . 1 . . . . . . . . 4643 1
112 . 1 1 18 18 GLY HA2 H 1 3.92 . . 2 . . . . . . . . 4643 1
113 . 1 1 18 18 GLY HA3 H 1 4.36 . . 2 . . . . . . . . 4643 1
114 . 1 1 19 19 PRO HA H 1 4.19 . . 1 . . . . . . . . 4643 1
115 . 1 1 19 19 PRO HB2 H 1 2.21 . . 1 . . . . . . . . 4643 1
116 . 1 1 19 19 PRO HB3 H 1 2.21 . . 1 . . . . . . . . 4643 1
117 . 1 1 19 19 PRO HG2 H 1 1.92 . . 2 . . . . . . . . 4643 1
118 . 1 1 19 19 PRO HG3 H 1 1.98 . . 2 . . . . . . . . 4643 1
119 . 1 1 19 19 PRO HD2 H 1 3.72 . . 2 . . . . . . . . 4643 1
120 . 1 1 19 19 PRO HD3 H 1 3.55 . . 2 . . . . . . . . 4643 1
121 . 1 1 20 20 THR H H 1 7.96 . . 1 . . . . . . . . 4643 1
122 . 1 1 20 20 THR HA H 1 3.87 . . 1 . . . . . . . . 4643 1
123 . 1 1 20 20 THR HB H 1 4.09 . . 1 . . . . . . . . 4643 1
124 . 1 1 20 20 THR HG21 H 1 1.17 . . 1 . . . . . . . . 4643 1
125 . 1 1 20 20 THR HG22 H 1 1.17 . . 1 . . . . . . . . 4643 1
126 . 1 1 20 20 THR HG23 H 1 1.17 . . 1 . . . . . . . . 4643 1
127 . 1 1 21 21 VAL H H 1 7.66 . . 1 . . . . . . . . 4643 1
128 . 1 1 21 21 VAL HA H 1 3.68 . . 1 . . . . . . . . 4643 1
129 . 1 1 21 21 VAL HB H 1 2.01 . . 1 . . . . . . . . 4643 1
130 . 1 1 21 21 VAL HG11 H 1 0.93 . . 2 . . . . . . . . 4643 1
131 . 1 1 21 21 VAL HG12 H 1 0.93 . . 2 . . . . . . . . 4643 1
132 . 1 1 21 21 VAL HG13 H 1 0.93 . . 2 . . . . . . . . 4643 1
133 . 1 1 21 21 VAL HG21 H 1 0.84 . . 2 . . . . . . . . 4643 1
134 . 1 1 21 21 VAL HG22 H 1 0.84 . . 2 . . . . . . . . 4643 1
135 . 1 1 21 21 VAL HG23 H 1 0.84 . . 2 . . . . . . . . 4643 1
136 . 1 1 22 22 LEU H H 1 8.18 . . 1 . . . . . . . . 4643 1
137 . 1 1 22 22 LEU HA H 1 4.20 . . 1 . . . . . . . . 4643 1
138 . 1 1 22 22 LEU HB2 H 1 1.63 . . 1 . . . . . . . . 4643 1
139 . 1 1 22 22 LEU HB3 H 1 1.63 . . 1 . . . . . . . . 4643 1
140 . 1 1 22 22 LEU HG H 1 1.56 . . 1 . . . . . . . . 4643 1
141 . 1 1 22 22 LEU HD11 H 1 0.83 . . 2 . . . . . . . . 4643 1
142 . 1 1 22 22 LEU HD12 H 1 0.83 . . 2 . . . . . . . . 4643 1
143 . 1 1 22 22 LEU HD13 H 1 0.83 . . 2 . . . . . . . . 4643 1
144 . 1 1 22 22 LEU HD21 H 1 0.79 . . 2 . . . . . . . . 4643 1
145 . 1 1 22 22 LEU HD22 H 1 0.79 . . 2 . . . . . . . . 4643 1
146 . 1 1 22 22 LEU HD23 H 1 0.79 . . 2 . . . . . . . . 4643 1
147 . 1 1 23 23 ARG H H 1 7.45 . . 1 . . . . . . . . 4643 1
148 . 1 1 23 23 ARG HA H 1 4.00 . . 1 . . . . . . . . 4643 1
149 . 1 1 23 23 ARG HB2 H 1 1.86 . . 1 . . . . . . . . 4643 1
150 . 1 1 23 23 ARG HB3 H 1 1.86 . . 1 . . . . . . . . 4643 1
151 . 1 1 23 23 ARG HG2 H 1 1.67 . . 2 . . . . . . . . 4643 1
152 . 1 1 23 23 ARG HG3 H 1 1.57 . . 2 . . . . . . . . 4643 1
153 . 1 1 23 23 ARG HD2 H 1 3.08 . . 1 . . . . . . . . 4643 1
154 . 1 1 23 23 ARG HD3 H 1 3.08 . . 1 . . . . . . . . 4643 1
155 . 1 1 24 24 ILE H H 1 7.70 . . 1 . . . . . . . . 4643 1
156 . 1 1 24 24 ILE HA H 1 3.79 . . 1 . . . . . . . . 4643 1
157 . 1 1 24 24 ILE HB H 1 1.84 . . 1 . . . . . . . . 4643 1
158 . 1 1 24 24 ILE HG21 H 1 0.83 . . 1 . . . . . . . . 4643 1
159 . 1 1 24 24 ILE HG22 H 1 0.83 . . 1 . . . . . . . . 4643 1
160 . 1 1 24 24 ILE HG23 H 1 0.83 . . 1 . . . . . . . . 4643 1
161 . 1 1 24 24 ILE HG12 H 1 1.18 . . 2 . . . . . . . . 4643 1
162 . 1 1 24 24 ILE HG13 H 1 1.48 . . 2 . . . . . . . . 4643 1
163 . 1 1 24 24 ILE HD11 H 1 0.65 . . 1 . . . . . . . . 4643 1
164 . 1 1 24 24 ILE HD12 H 1 0.65 . . 1 . . . . . . . . 4643 1
165 . 1 1 24 24 ILE HD13 H 1 0.65 . . 1 . . . . . . . . 4643 1
166 . 1 1 25 25 ILE H H 1 7.48 . . 1 . . . . . . . . 4643 1
167 . 1 1 25 25 ILE HA H 1 3.79 . . 1 . . . . . . . . 4643 1
168 . 1 1 25 25 ILE HB H 1 1.87 . . 1 . . . . . . . . 4643 1
169 . 1 1 25 25 ILE HG21 H 1 0.77 . . 1 . . . . . . . . 4643 1
170 . 1 1 25 25 ILE HG22 H 1 0.77 . . 1 . . . . . . . . 4643 1
171 . 1 1 25 25 ILE HG23 H 1 0.77 . . 1 . . . . . . . . 4643 1
172 . 1 1 25 25 ILE HG12 H 1 1.09 . . 2 . . . . . . . . 4643 1
173 . 1 1 25 25 ILE HG13 H 1 1.44 . . 2 . . . . . . . . 4643 1
174 . 1 1 25 25 ILE HD11 H 1 0.66 . . 1 . . . . . . . . 4643 1
175 . 1 1 25 25 ILE HD12 H 1 0.66 . . 1 . . . . . . . . 4643 1
176 . 1 1 25 25 ILE HD13 H 1 0.66 . . 1 . . . . . . . . 4643 1
177 . 1 1 26 26 ARG H H 1 7.59 . . 1 . . . . . . . . 4643 1
178 . 1 1 26 26 ARG HA H 1 4.13 . . 1 . . . . . . . . 4643 1
179 . 1 1 26 26 ARG HB2 H 1 1.82 . . 1 . . . . . . . . 4643 1
180 . 1 1 26 26 ARG HB3 H 1 1.82 . . 1 . . . . . . . . 4643 1
181 . 1 1 26 26 ARG HG2 H 1 1.60 . . 2 . . . . . . . . 4643 1
182 . 1 1 26 26 ARG HG3 H 1 1.55 . . 2 . . . . . . . . 4643 1
183 . 1 1 26 26 ARG HD2 H 1 3.09 . . 1 . . . . . . . . 4643 1
184 . 1 1 26 26 ARG HD3 H 1 3.09 . . 1 . . . . . . . . 4643 1
185 . 1 1 27 27 ILE H H 1 7.67 . . 1 . . . . . . . . 4643 1
186 . 1 1 27 27 ILE HA H 1 3.99 . . 1 . . . . . . . . 4643 1
187 . 1 1 27 27 ILE HB H 1 1.83 . . 1 . . . . . . . . 4643 1
188 . 1 1 27 27 ILE HG21 H 1 0.81 . . 1 . . . . . . . . 4643 1
189 . 1 1 27 27 ILE HG22 H 1 0.81 . . 1 . . . . . . . . 4643 1
190 . 1 1 27 27 ILE HG23 H 1 0.81 . . 1 . . . . . . . . 4643 1
191 . 1 1 27 27 ILE HG12 H 1 1.11 . . 1 . . . . . . . . 4643 1
192 . 1 1 27 27 ILE HG13 H 1 1.11 . . 1 . . . . . . . . 4643 1
193 . 1 1 27 27 ILE HD11 H 1 0.75 . . 1 . . . . . . . . 4643 1
194 . 1 1 27 27 ILE HD12 H 1 0.75 . . 1 . . . . . . . . 4643 1
195 . 1 1 27 27 ILE HD13 H 1 0.75 . . 1 . . . . . . . . 4643 1
196 . 1 1 28 28 ALA H H 1 7.96 . . 1 . . . . . . . . 4643 1
197 . 1 1 28 28 ALA HA H 1 4.29 . . 1 . . . . . . . . 4643 1
198 . 1 1 28 28 ALA HB1 H 1 1.29 . . 1 . . . . . . . . 4643 1
199 . 1 1 28 28 ALA HB2 H 1 1.29 . . 1 . . . . . . . . 4643 1
200 . 1 1 28 28 ALA HB3 H 1 1.29 . . 1 . . . . . . . . 4643 1
201 . 1 1 29 29 GLY H H 1 7.55 . . 1 . . . . . . . . 4643 1
202 . 1 1 29 29 GLY HA2 H 1 3.65 . . 2 . . . . . . . . 4643 1
203 . 1 1 29 29 GLY HA3 H 1 3.69 . . 2 . . . . . . . . 4643 1
stop_
save_
########################
# Coupling constants #
########################
save_JHNHA
_Coupling_constant_list.Sf_category coupling_constants
_Coupling_constant_list.Sf_framecode JHNHA
_Coupling_constant_list.Entry_ID 4643
_Coupling_constant_list.ID 1
_Coupling_constant_list.Sample_condition_list_ID 1
_Coupling_constant_list.Sample_condition_list_label $sample_cond_1
_Coupling_constant_list.Spectrometer_frequency_1H 500
_Coupling_constant_list.Details .
_Coupling_constant_list.Text_data_format .
_Coupling_constant_list.Text_data .
loop_
_Coupling_constant_experiment.Experiment_ID
_Coupling_constant_experiment.Experiment_name
_Coupling_constant_experiment.Sample_ID
_Coupling_constant_experiment.Sample_label
_Coupling_constant_experiment.Sample_state
_Coupling_constant_experiment.Entry_ID
_Coupling_constant_experiment.Coupling_constant_list_ID
. . 1 $sample_1 . 4643 1
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loop_
_Coupling_constant.ID
_Coupling_constant.Code
_Coupling_constant.Assembly_atom_ID_1
_Coupling_constant.Entity_assembly_ID_1
_Coupling_constant.Entity_ID_1
_Coupling_constant.Comp_index_ID_1
_Coupling_constant.Seq_ID_1
_Coupling_constant.Comp_ID_1
_Coupling_constant.Atom_ID_1
_Coupling_constant.Atom_type_1
_Coupling_constant.Atom_isotope_number_1
_Coupling_constant.Ambiguity_code_1
_Coupling_constant.Assembly_atom_ID_2
_Coupling_constant.Entity_assembly_ID_2
_Coupling_constant.Entity_ID_2
_Coupling_constant.Comp_index_ID_2
_Coupling_constant.Seq_ID_2
_Coupling_constant.Comp_ID_2
_Coupling_constant.Atom_ID_2
_Coupling_constant.Atom_type_2
_Coupling_constant.Atom_isotope_number_2
_Coupling_constant.Ambiguity_code_2
_Coupling_constant.Val
_Coupling_constant.Val_min
_Coupling_constant.Val_max
_Coupling_constant.Val_err
_Coupling_constant.Resonance_ID_1
_Coupling_constant.Resonance_ID_2
_Coupling_constant.Auth_entity_assembly_ID_1
_Coupling_constant.Auth_seq_ID_1
_Coupling_constant.Auth_comp_ID_1
_Coupling_constant.Auth_atom_ID_1
_Coupling_constant.Auth_entity_assembly_ID_2
_Coupling_constant.Auth_seq_ID_2
_Coupling_constant.Auth_comp_ID_2
_Coupling_constant.Auth_atom_ID_2
_Coupling_constant.Details
_Coupling_constant.Entry_ID
_Coupling_constant.Coupling_constant_list_ID
1 3JHNHA . 1 1 6 6 LEU H . . . . 1 1 6 6 LEU HA . . . 5.6 . . 1.0 . . . . . . . . . . . 4643 1
2 3JHNHA . 1 1 8 8 ARG H . . . . 1 1 8 8 ARG HA . . . 9.1 . . 1.0 . . . . . . . . . . . 4643 1
3 3JHNHA . 1 1 9 9 LYS H . . . . 1 1 9 9 LYS HA . . . 9.2 . . 1.0 . . . . . . . . . . . 4643 1
4 3JHNHA . 1 1 10 10 ILE H . . . . 1 1 10 10 ILE HA . . . 8.5 . . 1.0 . . . . . . . . . . . 4643 1
5 3JHNHA . 1 1 11 11 ALA H . . . . 1 1 11 11 ALA HA . . . 5.8 . . 1.0 . . . . . . . . . . . 4643 1
6 3JHNHA . 1 1 12 12 HIS H . . . . 1 1 12 12 HIS HA . . . 3.4 . . 1.0 . . . . . . . . . . . 4643 1
7 3JHNHA . 1 1 15 15 LYS H . . . . 1 1 15 15 LYS HA . . . 8.4 . . 1.0 . . . . . . . . . . . 4643 1
8 3JHNHA . 1 1 16 16 LYS H . . . . 1 1 16 16 LYS HA . . . 8.3 . . 1.0 . . . . . . . . . . . 4643 1
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save_