data_199
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 199
_Entry.Title
;
Determination of the Complete Three-dimensional Structure of the Trypsin
Inhibitor from Squash Seeds in Aqueous Solution by Nuclear Magnetic Resonance
and a Combination of Distance Geometry and Dynamical Simulated Annealing
;
_Entry.Type macromolecule
_Entry.Version_type update
_Entry.Submission_date 1995-07-31
_Entry.Accession_date 1996-03-25
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination BMRB
_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 Tadeusz Holak . A. . 199
2 D. Gondol . . . 199
3 J. Otlewski . . . 199
4 T. Wilusz . . . 199
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 199
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 192 199
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
4 . . 2010-06-10 . revision BMRB 'Complete natural source information' 199
3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 199
2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 199
1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 199
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 199
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation
;
Holak, Tadeusz A., Gondol, D., Otlewski, J., Wilusz, T.,
"Determination of the Complete Three-dimensional Structure of the Trypsin
Inhibitor from Squash Seeds in Aqueous Solution by Nuclear Magnetic
Resonance and a Combination of Distance Geometry and Dynamical Simulated
Annealing,"
J. Mol. Biol. 210, 635-648 (1989).
;
_Citation.Title
;
Determination of the Complete Three-dimensional Structure of the Trypsin
Inhibitor from Squash Seeds in Aqueous Solution by Nuclear Magnetic Resonance
and a Combination of Distance Geometry and Dynamical Simulated Annealing
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Mol. Biol.'
_Citation.Journal_name_full .
_Citation.Journal_volume 210
_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 635
_Citation.Page_last 648
_Citation.Year 1989
_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 Tadeusz Holak . A. . 199 1
2 D. Gondol . . . 199 1
3 J. Otlewski . . . 199 1
4 T. Wilusz . . . 199 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_trypsin_inhibitor_CMTI-I
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_trypsin_inhibitor_CMTI-I
_Assembly.Entry_ID 199
_Assembly.ID 1
_Assembly.Name 'trypsin inhibitor CMTI-I'
_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 .
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
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 'trypsin inhibitor CMTI-I' 1 $trypsin_inhibitor_CMTI-I . . . . . . . . . 199 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'trypsin inhibitor CMTI-I' system 199 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_trypsin_inhibitor_CMTI-I
_Entity.Sf_category entity
_Entity.Sf_framecode trypsin_inhibitor_CMTI-I
_Entity.Entry_ID 199
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'trypsin inhibitor CMTI-I'
_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
;
RVCPRILMKCKKDSDCLAEC
VCLEHGYCG
;
_Entity.Polymer_seq_one_letter_code
;
RVCPRILMKCKKDSDCLAEC
VCLEHGYCG
;
_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 .
_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 2015-11-25
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 BMRB 2227 . "trypsin inhibitor CMTI-III" . . . . . 100.00 29 100.00 100.00 9.09e-11 . . . . 199 1
2 no BMRB 2527 . "trypsin inhibitor CMTI-III" . . . . . 82.76 24 100.00 100.00 9.28e-07 . . . . 199 1
3 no BMRB 2798 . "trypsin inhibitor CMTI-III" . . . . . 82.76 24 100.00 100.00 9.28e-07 . . . . 199 1
4 no BMRB 2799 . "trypsin inhibitor CMTI-III" . . . . . 82.76 24 100.00 100.00 9.28e-07 . . . . 199 1
5 no BMRB 314 . "trypsin inhibitor CMTI-I" . . . . . 100.00 29 100.00 100.00 9.09e-11 . . . . 199 1
6 no GB AHW57457 . "GB1-CMTI-III [synthetic construct]" . . . . . 100.00 107 100.00 100.00 1.62e-11 . . . . 199 1
7 no SP P07853 . "RecName: Full=Trypsin inhibitor 4; AltName: Full=CMTI-IV; AltName: Full=Trypsin inhibitor IV; Contains: RecName: Full=Trypsin i" . . . . . 100.00 32 100.00 100.00 9.02e-11 . . . . 199 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'trypsin inhibitor CMTI-I' common 199 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 . 199 1
2 . VAL . 199 1
3 . CYS . 199 1
4 . PRO . 199 1
5 . ARG . 199 1
6 . ILE . 199 1
7 . LEU . 199 1
8 . MET . 199 1
9 . LYS . 199 1
10 . CYS . 199 1
11 . LYS . 199 1
12 . LYS . 199 1
13 . ASP . 199 1
14 . SER . 199 1
15 . ASP . 199 1
16 . CYS . 199 1
17 . LEU . 199 1
18 . ALA . 199 1
19 . GLU . 199 1
20 . CYS . 199 1
21 . VAL . 199 1
22 . CYS . 199 1
23 . LEU . 199 1
24 . GLU . 199 1
25 . HIS . 199 1
26 . GLY . 199 1
27 . TYR . 199 1
28 . CYS . 199 1
29 . GLY . 199 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 1 199 1
. VAL 2 2 199 1
. CYS 3 3 199 1
. PRO 4 4 199 1
. ARG 5 5 199 1
. ILE 6 6 199 1
. LEU 7 7 199 1
. MET 8 8 199 1
. LYS 9 9 199 1
. CYS 10 10 199 1
. LYS 11 11 199 1
. LYS 12 12 199 1
. ASP 13 13 199 1
. SER 14 14 199 1
. ASP 15 15 199 1
. CYS 16 16 199 1
. LEU 17 17 199 1
. ALA 18 18 199 1
. GLU 19 19 199 1
. CYS 20 20 199 1
. VAL 21 21 199 1
. CYS 22 22 199 1
. LEU 23 23 199 1
. GLU 24 24 199 1
. HIS 25 25 199 1
. GLY 26 26 199 1
. TYR 27 27 199 1
. CYS 28 28 199 1
. GLY 29 29 199 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 199
_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 $trypsin_inhibitor_CMTI-I . 3661 organism . 'Cucurbita maxima' squash . . Eukaryota Viridiplantae Cucurbita maxima generic . . . seed . . . . . . . . . . . . . . . . 199 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 199
_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 $trypsin_inhibitor_CMTI-I . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 199 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_one
_Sample.Sf_category sample
_Sample.Sf_framecode sample_one
_Sample.Entry_ID 199
_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 .
save_
#######################
# Sample conditions #
#######################
save_sample_condition_set_one
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_condition_set_one
_Sample_condition_list.Entry_ID 199
_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 4.3 . na 199 1
temperature 298 . K 199 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_list
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_list
_NMR_spectrometer.Entry_ID 199
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details 'spectrometer information not available'
_NMR_spectrometer.Manufacturer unknown
_NMR_spectrometer.Model unknown
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 0
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 199
_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 unknown unknown . 0 'spectrometer information not available' . . 199 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 199
_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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 199 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_par_set_one
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one
_Chem_shift_reference.Entry_ID 199
_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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 199 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_assignment_data_set_one
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one'
_Assigned_chem_shift_list.Entry_ID 199
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one
_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_one . 199 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 1 1 ARG HA H 1 4.08 . . 1 . . . . . . . . 199 1
2 . 1 1 1 1 ARG HB2 H 1 1.88 . . 1 . . . . . . . . 199 1
3 . 1 1 1 1 ARG HB3 H 1 1.88 . . 1 . . . . . . . . 199 1
4 . 1 1 1 1 ARG HG2 H 1 1.55 . . 2 . . . . . . . . 199 1
5 . 1 1 1 1 ARG HG3 H 1 1.41 . . 2 . . . . . . . . 199 1
6 . 1 1 1 1 ARG HD2 H 1 3.19 . . 2 . . . . . . . . 199 1
7 . 1 1 1 1 ARG HD3 H 1 3.27 . . 2 . . . . . . . . 199 1
8 . 1 1 2 2 VAL H H 1 8.97 . . 1 . . . . . . . . 199 1
9 . 1 1 2 2 VAL HA H 1 4.05 . . 1 . . . . . . . . 199 1
10 . 1 1 2 2 VAL HB H 1 1.99 . . 1 . . . . . . . . 199 1
11 . 1 1 2 2 VAL HG11 H 1 .82 . . 2 . . . . . . . . 199 1
12 . 1 1 2 2 VAL HG12 H 1 .82 . . 2 . . . . . . . . 199 1
13 . 1 1 2 2 VAL HG13 H 1 .82 . . 2 . . . . . . . . 199 1
14 . 1 1 2 2 VAL HG21 H 1 .88 . . 2 . . . . . . . . 199 1
15 . 1 1 2 2 VAL HG22 H 1 .88 . . 2 . . . . . . . . 199 1
16 . 1 1 2 2 VAL HG23 H 1 .88 . . 2 . . . . . . . . 199 1
17 . 1 1 3 3 CYS H H 1 8.53 . . 1 . . . . . . . . 199 1
18 . 1 1 3 3 CYS HA H 1 5.16 . . 1 . . . . . . . . 199 1
19 . 1 1 3 3 CYS HB2 H 1 2.8 . . 1 . . . . . . . . 199 1
20 . 1 1 3 3 CYS HB3 H 1 2.65 . . 1 . . . . . . . . 199 1
21 . 1 1 4 4 PRO HA H 1 4.39 . . 1 . . . . . . . . 199 1
22 . 1 1 4 4 PRO HB2 H 1 1.79 . . 1 . . . . . . . . 199 1
23 . 1 1 4 4 PRO HB3 H 1 2.3 . . 1 . . . . . . . . 199 1
24 . 1 1 4 4 PRO HG2 H 1 2.02 . . 1 . . . . . . . . 199 1
25 . 1 1 4 4 PRO HG3 H 1 2.02 . . 1 . . . . . . . . 199 1
26 . 1 1 4 4 PRO HD2 H 1 3.72 . . 2 . . . . . . . . 199 1
27 . 1 1 4 4 PRO HD3 H 1 3.87 . . 2 . . . . . . . . 199 1
28 . 1 1 5 5 ARG H H 1 8.58 . . 1 . . . . . . . . 199 1
29 . 1 1 5 5 ARG HA H 1 4.39 . . 1 . . . . . . . . 199 1
30 . 1 1 5 5 ARG HB2 H 1 1.9 . . 1 . . . . . . . . 199 1
31 . 1 1 5 5 ARG HB3 H 1 1.9 . . 1 . . . . . . . . 199 1
32 . 1 1 5 5 ARG HG2 H 1 1.64 . . 2 . . . . . . . . 199 1
33 . 1 1 5 5 ARG HG3 H 1 1.69 . . 2 . . . . . . . . 199 1
34 . 1 1 5 5 ARG HD2 H 1 3.22 . . 1 . . . . . . . . 199 1
35 . 1 1 5 5 ARG HD3 H 1 3.22 . . 1 . . . . . . . . 199 1
36 . 1 1 6 6 ILE H H 1 7.41 . . 1 . . . . . . . . 199 1
37 . 1 1 6 6 ILE HA H 1 4.17 . . 1 . . . . . . . . 199 1
38 . 1 1 6 6 ILE HB H 1 1.61 . . 1 . . . . . . . . 199 1
39 . 1 1 6 6 ILE HG12 H 1 .97 . . 2 . . . . . . . . 199 1
40 . 1 1 6 6 ILE HG13 H 1 1.31 . . 2 . . . . . . . . 199 1
41 . 1 1 6 6 ILE HG21 H 1 .8 . . 1 . . . . . . . . 199 1
42 . 1 1 6 6 ILE HG22 H 1 .8 . . 1 . . . . . . . . 199 1
43 . 1 1 6 6 ILE HG23 H 1 .8 . . 1 . . . . . . . . 199 1
44 . 1 1 6 6 ILE HD11 H 1 .82 . . 1 . . . . . . . . 199 1
45 . 1 1 6 6 ILE HD12 H 1 .82 . . 1 . . . . . . . . 199 1
46 . 1 1 6 6 ILE HD13 H 1 .82 . . 1 . . . . . . . . 199 1
47 . 1 1 7 7 LEU H H 1 8.72 . . 1 . . . . . . . . 199 1
48 . 1 1 7 7 LEU HA H 1 4.38 . . 1 . . . . . . . . 199 1
49 . 1 1 7 7 LEU HB2 H 1 1.72 . . 2 . . . . . . . . 199 1
50 . 1 1 7 7 LEU HB3 H 1 1.42 . . 2 . . . . . . . . 199 1
51 . 1 1 7 7 LEU HG H 1 1.44 . . 1 . . . . . . . . 199 1
52 . 1 1 7 7 LEU HD11 H 1 .68 . . 2 . . . . . . . . 199 1
53 . 1 1 7 7 LEU HD12 H 1 .68 . . 2 . . . . . . . . 199 1
54 . 1 1 7 7 LEU HD13 H 1 .68 . . 2 . . . . . . . . 199 1
55 . 1 1 7 7 LEU HD21 H 1 .74 . . 2 . . . . . . . . 199 1
56 . 1 1 7 7 LEU HD22 H 1 .74 . . 2 . . . . . . . . 199 1
57 . 1 1 7 7 LEU HD23 H 1 .74 . . 2 . . . . . . . . 199 1
58 . 1 1 8 8 MET H H 1 9.09 . . 1 . . . . . . . . 199 1
59 . 1 1 8 8 MET HA H 1 4.56 . . 1 . . . . . . . . 199 1
60 . 1 1 8 8 MET HB2 H 1 1.76 . . 2 . . . . . . . . 199 1
61 . 1 1 8 8 MET HB3 H 1 2.01 . . 2 . . . . . . . . 199 1
62 . 1 1 8 8 MET HG2 H 1 2.45 . . 2 . . . . . . . . 199 1
63 . 1 1 8 8 MET HG3 H 1 2.63 . . 2 . . . . . . . . 199 1
64 . 1 1 8 8 MET HE1 H 1 2.16 . . 1 . . . . . . . . 199 1
65 . 1 1 8 8 MET HE2 H 1 2.16 . . 1 . . . . . . . . 199 1
66 . 1 1 8 8 MET HE3 H 1 2.16 . . 1 . . . . . . . . 199 1
67 . 1 1 9 9 LYS H H 1 8.67 . . 1 . . . . . . . . 199 1
68 . 1 1 9 9 LYS HA H 1 4.56 . . 1 . . . . . . . . 199 1
69 . 1 1 9 9 LYS HB2 H 1 1.88 . . 1 . . . . . . . . 199 1
70 . 1 1 9 9 LYS HB3 H 1 1.99 . . 1 . . . . . . . . 199 1
71 . 1 1 9 9 LYS HG2 H 1 2.16 . . 2 . . . . . . . . 199 1
72 . 1 1 9 9 LYS HG3 H 1 2.32 . . 2 . . . . . . . . 199 1
73 . 1 1 10 10 CYS H H 1 8.1 . . 1 . . . . . . . . 199 1
74 . 1 1 10 10 CYS HA H 1 4.85 . . 1 . . . . . . . . 199 1
75 . 1 1 10 10 CYS HB2 H 1 3.18 . . 1 . . . . . . . . 199 1
76 . 1 1 10 10 CYS HB3 H 1 3.05 . . 1 . . . . . . . . 199 1
77 . 1 1 11 11 LYS H H 1 9.37 . . 1 . . . . . . . . 199 1
78 . 1 1 11 11 LYS HA H 1 4.39 . . 1 . . . . . . . . 199 1
79 . 1 1 11 11 LYS HB2 H 1 1.83 . . 2 . . . . . . . . 199 1
80 . 1 1 11 11 LYS HB3 H 1 1.71 . . 2 . . . . . . . . 199 1
81 . 1 1 11 11 LYS HG2 H 1 1.41 . . 2 . . . . . . . . 199 1
82 . 1 1 11 11 LYS HG3 H 1 1.47 . . 2 . . . . . . . . 199 1
83 . 1 1 11 11 LYS HD2 H 1 1.62 . . 1 . . . . . . . . 199 1
84 . 1 1 11 11 LYS HD3 H 1 1.62 . . 1 . . . . . . . . 199 1
85 . 1 1 11 11 LYS HE2 H 1 2.97 . . 1 . . . . . . . . 199 1
86 . 1 1 11 11 LYS HE3 H 1 2.97 . . 1 . . . . . . . . 199 1
87 . 1 1 12 12 LYS H H 1 8.07 . . 1 . . . . . . . . 199 1
88 . 1 1 12 12 LYS HA H 1 4.73 . . 1 . . . . . . . . 199 1
89 . 1 1 12 12 LYS HB2 H 1 1.78 . . 2 . . . . . . . . 199 1
90 . 1 1 12 12 LYS HB3 H 1 1.93 . . 2 . . . . . . . . 199 1
91 . 1 1 12 12 LYS HG2 H 1 1.35 . . 1 . . . . . . . . 199 1
92 . 1 1 12 12 LYS HG3 H 1 1.22 . . 1 . . . . . . . . 199 1
93 . 1 1 12 12 LYS HD2 H 1 1.61 . . 1 . . . . . . . . 199 1
94 . 1 1 12 12 LYS HD3 H 1 1.61 . . 1 . . . . . . . . 199 1
95 . 1 1 12 12 LYS HE2 H 1 2.93 . . 1 . . . . . . . . 199 1
96 . 1 1 12 12 LYS HE3 H 1 2.93 . . 1 . . . . . . . . 199 1
97 . 1 1 13 13 ASP H H 1 9.03 . . 1 . . . . . . . . 199 1
98 . 1 1 13 13 ASP HA H 1 4.09 . . 1 . . . . . . . . 199 1
99 . 1 1 13 13 ASP HB2 H 1 2.7 . . 1 . . . . . . . . 199 1
100 . 1 1 13 13 ASP HB3 H 1 2.82 . . 1 . . . . . . . . 199 1
101 . 1 1 14 14 SER H H 1 8 . . 1 . . . . . . . . 199 1
102 . 1 1 14 14 SER HA H 1 4.3 . . 1 . . . . . . . . 199 1
103 . 1 1 14 14 SER HB2 H 1 4.11 . . 1 . . . . . . . . 199 1
104 . 1 1 14 14 SER HB3 H 1 3.8 . . 1 . . . . . . . . 199 1
105 . 1 1 15 15 ASP H H 1 7.71 . . 1 . . . . . . . . 199 1
106 . 1 1 15 15 ASP HA H 1 4.58 . . 1 . . . . . . . . 199 1
107 . 1 1 15 15 ASP HB2 H 1 2.97 . . 1 . . . . . . . . 199 1
108 . 1 1 15 15 ASP HB3 H 1 2.97 . . 1 . . . . . . . . 199 1
109 . 1 1 16 16 CYS H H 1 7.73 . . 1 . . . . . . . . 199 1
110 . 1 1 16 16 CYS HA H 1 4.87 . . 1 . . . . . . . . 199 1
111 . 1 1 16 16 CYS HB2 H 1 2.81 . . 1 . . . . . . . . 199 1
112 . 1 1 16 16 CYS HB3 H 1 3.12 . . 1 . . . . . . . . 199 1
113 . 1 1 17 17 LEU H H 1 8.54 . . 1 . . . . . . . . 199 1
114 . 1 1 17 17 LEU HA H 1 4.3 . . 1 . . . . . . . . 199 1
115 . 1 1 17 17 LEU HB2 H 1 1.44 . . 2 . . . . . . . . 199 1
116 . 1 1 17 17 LEU HB3 H 1 1.66 . . 2 . . . . . . . . 199 1
117 . 1 1 17 17 LEU HG H 1 1.66 . . 1 . . . . . . . . 199 1
118 . 1 1 17 17 LEU HD11 H 1 .88 . . 1 . . . . . . . . 199 1
119 . 1 1 17 17 LEU HD12 H 1 .88 . . 1 . . . . . . . . 199 1
120 . 1 1 17 17 LEU HD13 H 1 .88 . . 1 . . . . . . . . 199 1
121 . 1 1 17 17 LEU HD21 H 1 .88 . . 1 . . . . . . . . 199 1
122 . 1 1 17 17 LEU HD22 H 1 .88 . . 1 . . . . . . . . 199 1
123 . 1 1 17 17 LEU HD23 H 1 .88 . . 1 . . . . . . . . 199 1
124 . 1 1 18 18 ALA H H 1 8.45 . . 1 . . . . . . . . 199 1
125 . 1 1 18 18 ALA HA H 1 3.94 . . 1 . . . . . . . . 199 1
126 . 1 1 18 18 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 199 1
127 . 1 1 18 18 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 199 1
128 . 1 1 18 18 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 199 1
129 . 1 1 19 19 GLU H H 1 8.38 . . 1 . . . . . . . . 199 1
130 . 1 1 19 19 GLU HA H 1 4.41 . . 1 . . . . . . . . 199 1
131 . 1 1 19 19 GLU HB2 H 1 2.19 . . 2 . . . . . . . . 199 1
132 . 1 1 19 19 GLU HB3 H 1 2.23 . . 2 . . . . . . . . 199 1
133 . 1 1 19 19 GLU HG2 H 1 2.35 . . 1 . . . . . . . . 199 1
134 . 1 1 19 19 GLU HG3 H 1 2.35 . . 1 . . . . . . . . 199 1
135 . 1 1 20 20 CYS H H 1 8.55 . . 1 . . . . . . . . 199 1
136 . 1 1 20 20 CYS HA H 1 4.62 . . 1 . . . . . . . . 199 1
137 . 1 1 20 20 CYS HB2 H 1 3.42 . . 1 . . . . . . . . 199 1
138 . 1 1 20 20 CYS HB3 H 1 3.22 . . 1 . . . . . . . . 199 1
139 . 1 1 21 21 VAL H H 1 9.34 . . 1 . . . . . . . . 199 1
140 . 1 1 21 21 VAL HA H 1 4.36 . . 1 . . . . . . . . 199 1
141 . 1 1 21 21 VAL HB H 1 2.12 . . 1 . . . . . . . . 199 1
142 . 1 1 21 21 VAL HG11 H 1 .78 . . 1 . . . . . . . . 199 1
143 . 1 1 21 21 VAL HG12 H 1 .78 . . 1 . . . . . . . . 199 1
144 . 1 1 21 21 VAL HG13 H 1 .78 . . 1 . . . . . . . . 199 1
145 . 1 1 21 21 VAL HG21 H 1 .69 . . 1 . . . . . . . . 199 1
146 . 1 1 21 21 VAL HG22 H 1 .69 . . 1 . . . . . . . . 199 1
147 . 1 1 21 21 VAL HG23 H 1 .69 . . 1 . . . . . . . . 199 1
148 . 1 1 22 22 CYS H H 1 9.18 . . 1 . . . . . . . . 199 1
149 . 1 1 22 22 CYS HA H 1 4.82 . . 1 . . . . . . . . 199 1
150 . 1 1 22 22 CYS HB2 H 1 2.38 . . 1 . . . . . . . . 199 1
151 . 1 1 22 22 CYS HB3 H 1 2.81 . . 1 . . . . . . . . 199 1
152 . 1 1 23 23 LEU H H 1 8.25 . . 1 . . . . . . . . 199 1
153 . 1 1 23 23 LEU HA H 1 4.37 . . 1 . . . . . . . . 199 1
154 . 1 1 23 23 LEU HB2 H 1 1.87 . . 1 . . . . . . . . 199 1
155 . 1 1 23 23 LEU HB3 H 1 1.62 . . 1 . . . . . . . . 199 1
156 . 1 1 23 23 LEU HG H 1 1.75 . . 1 . . . . . . . . 199 1
157 . 1 1 23 23 LEU HD11 H 1 .87 . . 1 . . . . . . . . 199 1
158 . 1 1 23 23 LEU HD12 H 1 .87 . . 1 . . . . . . . . 199 1
159 . 1 1 23 23 LEU HD13 H 1 .87 . . 1 . . . . . . . . 199 1
160 . 1 1 23 23 LEU HD21 H 1 .8 . . 1 . . . . . . . . 199 1
161 . 1 1 23 23 LEU HD22 H 1 .8 . . 1 . . . . . . . . 199 1
162 . 1 1 23 23 LEU HD23 H 1 .8 . . 1 . . . . . . . . 199 1
163 . 1 1 24 24 GLU H H 1 8.57 . . 1 . . . . . . . . 199 1
164 . 1 1 24 24 GLU HA H 1 3.95 . . 1 . . . . . . . . 199 1
165 . 1 1 24 24 GLU HB2 H 1 1.88 . . 1 . . . . . . . . 199 1
166 . 1 1 24 24 GLU HB3 H 1 1.96 . . 1 . . . . . . . . 199 1
167 . 1 1 24 24 GLU HG2 H 1 2.04 . . 2 . . . . . . . . 199 1
168 . 1 1 24 24 GLU HG3 H 1 2.11 . . 2 . . . . . . . . 199 1
169 . 1 1 25 25 HIS H H 1 8.14 . . 1 . . . . . . . . 199 1
170 . 1 1 25 25 HIS HA H 1 4.66 . . 1 . . . . . . . . 199 1
171 . 1 1 25 25 HIS HB2 H 1 3.39 . . 1 . . . . . . . . 199 1
172 . 1 1 25 25 HIS HB3 H 1 3.57 . . 1 . . . . . . . . 199 1
173 . 1 1 25 25 HIS HD2 H 1 7.3 . . 1 . . . . . . . . 199 1
174 . 1 1 25 25 HIS HE1 H 1 8.58 . . 1 . . . . . . . . 199 1
175 . 1 1 26 26 GLY H H 1 8.3 . . 1 . . . . . . . . 199 1
176 . 1 1 26 26 GLY HA2 H 1 3.76 . . 2 . . . . . . . . 199 1
177 . 1 1 26 26 GLY HA3 H 1 3.98 . . 2 . . . . . . . . 199 1
178 . 1 1 27 27 TYR H H 1 6.87 . . 1 . . . . . . . . 199 1
179 . 1 1 27 27 TYR HA H 1 5.36 . . 1 . . . . . . . . 199 1
180 . 1 1 27 27 TYR HB2 H 1 2.66 . . 1 . . . . . . . . 199 1
181 . 1 1 27 27 TYR HB3 H 1 3 . . 1 . . . . . . . . 199 1
182 . 1 1 27 27 TYR HD1 H 1 6.87 . . 1 . . . . . . . . 199 1
183 . 1 1 27 27 TYR HD2 H 1 6.87 . . 1 . . . . . . . . 199 1
184 . 1 1 27 27 TYR HE1 H 1 6.71 . . 1 . . . . . . . . 199 1
185 . 1 1 27 27 TYR HE2 H 1 6.71 . . 1 . . . . . . . . 199 1
186 . 1 1 28 28 CYS H H 1 8.43 . . 1 . . . . . . . . 199 1
187 . 1 1 28 28 CYS HA H 1 5.27 . . 1 . . . . . . . . 199 1
188 . 1 1 28 28 CYS HB2 H 1 3.11 . . 1 . . . . . . . . 199 1
189 . 1 1 28 28 CYS HB3 H 1 2.88 . . 1 . . . . . . . . 199 1
190 . 1 1 29 29 GLY H H 1 9.74 . . 1 . . . . . . . . 199 1
191 . 1 1 29 29 GLY HA2 H 1 3.8 . . 2 . . . . . . . . 199 1
192 . 1 1 29 29 GLY HA3 H 1 4.18 . . 2 . . . . . . . . 199 1
stop_
save_