data_4509
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 4509
_Entry.Title
;
Automated 2D NOESY Assignment and Structure Calculation of crambin(S22/I25) with
Self-Correcting Distance Geometry Based NOAH/DIAMOND Programs
;
_Entry.Type .
_Entry.Version_type original
_Entry.Submission_date 1999-10-08
_Entry.Accession_date 1999-12-06
_Entry.Last_release_date 2000-10-06
_Entry.Original_release_date 2000-10-06
_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 Y. Xu . . . 4509
2 J. Wu . . . 4509
3 D. Gorenstein . . . 4509
4 W. Braun . . . 4509
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 4509
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 256 4509
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 . . 2000-10-06 1999-10-08 original author . 4509
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 4509
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code 99106048
_Citation.DOI .
_Citation.PubMed_ID 9887292
_Citation.Full_citation .
_Citation.Title
;
Automated 2D NOESY assignment and structure calculation of Crambin(S22/I25) with
the self-correcting distance geometry based NOAH/DIAMOD programs
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Magn. Reson.'
_Citation.Journal_name_full .
_Citation.Journal_volume 136
_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 76
_Citation.Page_last 85
_Citation.Year 1999
_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 Y. Xu . . . 4509 1
2 J. Wu . . . 4509 1
3 D. Gorenstein . . . 4509 1
4 W. Braun . . . 4509 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
crambin 4509 1
'crambe abyssinica' 4509 1
'plant seed protein' 4509 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system-crambin
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system-crambin
_Assembly.Entry_ID 4509
_Assembly.ID 1
_Assembly.Name crambin
_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 reported'
_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 4509 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 crambin 1 $crambin . . . native . . . . . 4509 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 1AB1 . 'Si Form Crambin' . . . . 4509 1
. PDB 1CXR . 'A Chain A, Automated 2d Noesy Assignment And Structure Calculation Of Crambin(S22I25) WITH SELF-Correcting Distance Geometry Based NoahDIAMOD PROGRAMS' . . . . 4509 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
crambin system 4509 1
crambin abbreviation 4509 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_crambin
_Entity.Sf_category entity
_Entity.Sf_framecode crambin
_Entity.Entry_ID 4509
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name crambin
_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
;
TTCCPSIVARSNFNVCRLPG
TSEAICATYTGCIIIPGATC
PGDYAN
;
_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 'not reported'
_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 BMRB 1541 . crambin . . . . . 100.00 46 97.83 97.83 4.15e-22 . . . . 4509 1
2 no BMRB 1542 . thionin . . . . . 100.00 46 97.83 97.83 4.15e-22 . . . . 4509 1
3 no PDB 1AB1 . "Si Form Crambin" . . . . . 100.00 46 100.00 100.00 8.37e-23 . . . . 4509 1
4 no PDB 1CRN . "Water Structure Of A Hydrophobic Protein At Atomic Resolution. Pentagon Rings Of Water Molecules In Crystals Of Crambin" . . . . . 100.00 46 97.83 97.83 6.54e-22 . . . . 4509 1
5 no PDB 1CXR . "Automated 2d Noesy Assignment And Structure Calculation Of Crambin(S22I25) WITH SELF-Correcting Distance Geometry Based NoahDIA" . . . . . 97.83 46 100.00 100.00 3.27e-22 . . . . 4509 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
crambin common 4509 1
crambin abbreviation 4509 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 . THR . 4509 1
2 . THR . 4509 1
3 . CYS . 4509 1
4 . CYS . 4509 1
5 . PRO . 4509 1
6 . SER . 4509 1
7 . ILE . 4509 1
8 . VAL . 4509 1
9 . ALA . 4509 1
10 . ARG . 4509 1
11 . SER . 4509 1
12 . ASN . 4509 1
13 . PHE . 4509 1
14 . ASN . 4509 1
15 . VAL . 4509 1
16 . CYS . 4509 1
17 . ARG . 4509 1
18 . LEU . 4509 1
19 . PRO . 4509 1
20 . GLY . 4509 1
21 . THR . 4509 1
22 . SER . 4509 1
23 . GLU . 4509 1
24 . ALA . 4509 1
25 . ILE . 4509 1
26 . CYS . 4509 1
27 . ALA . 4509 1
28 . THR . 4509 1
29 . TYR . 4509 1
30 . THR . 4509 1
31 . GLY . 4509 1
32 . CYS . 4509 1
33 . ILE . 4509 1
34 . ILE . 4509 1
35 . ILE . 4509 1
36 . PRO . 4509 1
37 . GLY . 4509 1
38 . ALA . 4509 1
39 . THR . 4509 1
40 . CYS . 4509 1
41 . PRO . 4509 1
42 . GLY . 4509 1
43 . ASP . 4509 1
44 . TYR . 4509 1
45 . ALA . 4509 1
46 . ASN . 4509 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
. THR 1 1 4509 1
. THR 2 2 4509 1
. CYS 3 3 4509 1
. CYS 4 4 4509 1
. PRO 5 5 4509 1
. SER 6 6 4509 1
. ILE 7 7 4509 1
. VAL 8 8 4509 1
. ALA 9 9 4509 1
. ARG 10 10 4509 1
. SER 11 11 4509 1
. ASN 12 12 4509 1
. PHE 13 13 4509 1
. ASN 14 14 4509 1
. VAL 15 15 4509 1
. CYS 16 16 4509 1
. ARG 17 17 4509 1
. LEU 18 18 4509 1
. PRO 19 19 4509 1
. GLY 20 20 4509 1
. THR 21 21 4509 1
. SER 22 22 4509 1
. GLU 23 23 4509 1
. ALA 24 24 4509 1
. ILE 25 25 4509 1
. CYS 26 26 4509 1
. ALA 27 27 4509 1
. THR 28 28 4509 1
. TYR 29 29 4509 1
. THR 30 30 4509 1
. GLY 31 31 4509 1
. CYS 32 32 4509 1
. ILE 33 33 4509 1
. ILE 34 34 4509 1
. ILE 35 35 4509 1
. PRO 36 36 4509 1
. GLY 37 37 4509 1
. ALA 38 38 4509 1
. THR 39 39 4509 1
. CYS 40 40 4509 1
. PRO 41 41 4509 1
. GLY 42 42 4509 1
. ASP 43 43 4509 1
. TYR 44 44 4509 1
. ALA 45 45 4509 1
. ASN 46 46 4509 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 4509
_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 $crambin . 3271 organism . 'Crambe abyssinica' 'Abyssinian crambe' . . Eukaryota Viridiplantae Crambe abyssinica . . . . . . . . . . . . . . . . . . . . . 4509 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 4509
_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 $crambin . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4509 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 4509
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details (SER/ILE)
_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 crambin . . . 1 $crambin . . 2.5 . . mM . . . . 4509 1
2 acetone [U-2H] . . . . . . 75 . . % . . . . 4509 1
3 H2O . . . . . . . 20 . . % . . . . 4509 1
4 D2O . . . . . . . 5 . . % . . . . 4509 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 4509
_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 6.5 . n/a 4509 1
temperature 298 . K 4509 1
pressure 1 . atm 4509 1
stop_
save_
############################
# Computer software used #
############################
save_NOAH
_Software.Sf_category software
_Software.Sf_framecode NOAH
_Software.Entry_ID 4509
_Software.ID 1
_Software.Name NOAH
_Software.Version 1.0
_Software.Details 'C.MUMENTHALER, Y.XU, W.BRAUN'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'STRUCTURE SOLUTION' 4509 1
stop_
save_
save_DIAMOD
_Software.Sf_category software
_Software.Sf_framecode DIAMOD
_Software.Entry_ID 4509
_Software.ID 2
_Software.Name DIAMOD
_Software.Version 1.0
_Software.Details 'P. GUNTERT, W. BRAUN, K. WUTHRICH'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'STRUCTURE SOLUTION' 4509 2
stop_
save_
save_FANTOM
_Software.Sf_category software
_Software.Sf_framecode FANTOM
_Software.Entry_ID 4509
_Software.ID 3
_Software.Name FANTOM
_Software.Version 4.0
_Software.Details 'TH.SCHAUMANN, W.BRAUN, K.WUTHRICH, R.FRACZKIEWICZ'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
REFINEMENT 4509 3
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 4509
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model VXRS
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 4509
_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 Varian VXRS . 600 . . . 4509 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 4509
_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 $NMR_spectrometer . . . . . . . . . . . . . . . . 4509 1
2 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4509 1
3 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4509 1
stop_
save_
save_NMR_spec_expt__0_1
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1
_NMR_spec_expt.Entry_ID 4509
_NMR_spec_expt.ID 1
_NMR_spec_expt.Name '2D NOESY'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID 1
_NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
save_
save_NMR_spec_expt__0_2
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2
_NMR_spec_expt.Entry_ID 4509
_NMR_spec_expt.ID 2
_NMR_spec_expt.Name DQF-COSY
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID 1
_NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
save_
save_NMR_spec_expt__0_3
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3
_NMR_spec_expt.Entry_ID 4509
_NMR_spec_expt.ID 3
_NMR_spec_expt.Name '2D TOCSY'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID 1
_NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_ref
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_ref
_Chem_shift_reference.Entry_ID 4509
_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 . . . . . . . . . . . . . . 1 $entry_citation . . 1 $entry_citation 4509 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 4509
_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 $chem_shift_ref
_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 . 4509 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 THR HA H 1 4.225 . . . . . . . . . . . 4509 1
2 . 1 1 1 1 THR HB H 1 4.115 . . . . . . . . . . . 4509 1
3 . 1 1 1 1 THR HG21 H 1 1.134 . . . . . . . . . . . 4509 1
4 . 1 1 1 1 THR HG22 H 1 1.134 . . . . . . . . . . . 4509 1
5 . 1 1 1 1 THR HG23 H 1 1.134 . . . . . . . . . . . 4509 1
6 . 1 1 2 2 THR H H 1 8.616 . . . . . . . . . . . 4509 1
7 . 1 1 2 2 THR HA H 1 5.225 . . . . . . . . . . . 4509 1
8 . 1 1 2 2 THR HB H 1 3.731 . . . . . . . . . . . 4509 1
9 . 1 1 2 2 THR HG21 H 1 0.869 . . . . . . . . . . . 4509 1
10 . 1 1 2 2 THR HG22 H 1 0.869 . . . . . . . . . . . 4509 1
11 . 1 1 2 2 THR HG23 H 1 0.869 . . . . . . . . . . . 4509 1
12 . 1 1 3 3 CYS H H 1 9.080 . . . . . . . . . . . 4509 1
13 . 1 1 3 3 CYS HA H 1 5.005 . . . . . . . . . . . 4509 1
14 . 1 1 3 3 CYS HB2 H 1 2.542 . . . . . . . . . . . 4509 1
15 . 1 1 3 3 CYS HB3 H 1 4.602 . . . . . . . . . . . 4509 1
16 . 1 1 4 4 CYS H H 1 9.041 . . . . . . . . . . . 4509 1
17 . 1 1 4 4 CYS HA H 1 5.432 . . . . . . . . . . . 4509 1
18 . 1 1 4 4 CYS HB2 H 1 2.897 . . . . . . . . . . . 4509 1
19 . 1 1 5 5 PRO HB2 H 1 2.023 . . . . . . . . . . . 4509 1
20 . 1 1 5 5 PRO HB3 H 1 1.930 . . . . . . . . . . . 4509 1
21 . 1 1 5 5 PRO HG2 H 1 2.887 . . . . . . . . . . . 4509 1
22 . 1 1 5 5 PRO HD2 H 1 3.997 . . . . . . . . . . . 4509 1
23 . 1 1 5 5 PRO HD3 H 1 3.794 . . . . . . . . . . . 4509 1
24 . 1 1 6 6 SER H H 1 7.000 . . . . . . . . . . . 4509 1
25 . 1 1 6 6 SER HA H 1 4.779 . . . . . . . . . . . 4509 1
26 . 1 1 6 6 SER HB2 H 1 4.032 . . . . . . . . . . . 4509 1
27 . 1 1 7 7 ILE H H 1 9.226 . . . . . . . . . . . 4509 1
28 . 1 1 7 7 ILE HA H 1 4.122 . . . . . . . . . . . 4509 1
29 . 1 1 7 7 ILE HB H 1 1.982 . . . . . . . . . . . 4509 1
30 . 1 1 7 7 ILE HG21 H 1 1.041 . . . . . . . . . . . 4509 1
31 . 1 1 7 7 ILE HG22 H 1 1.041 . . . . . . . . . . . 4509 1
32 . 1 1 7 7 ILE HG23 H 1 1.041 . . . . . . . . . . . 4509 1
33 . 1 1 7 7 ILE HG12 H 1 1.724 . . . . . . . . . . . 4509 1
34 . 1 1 7 7 ILE HG13 H 1 1.340 . . . . . . . . . . . 4509 1
35 . 1 1 7 7 ILE HD11 H 1 0.972 . . . . . . . . . . . 4509 1
36 . 1 1 7 7 ILE HD12 H 1 0.972 . . . . . . . . . . . 4509 1
37 . 1 1 7 7 ILE HD13 H 1 0.972 . . . . . . . . . . . 4509 1
38 . 1 1 8 8 VAL H H 1 7.680 . . . . . . . . . . . 4509 1
39 . 1 1 8 8 VAL HA H 1 3.769 . . . . . . . . . . . 4509 1
40 . 1 1 8 8 VAL HB H 1 2.039 . . . . . . . . . . . 4509 1
41 . 1 1 8 8 VAL HG11 H 1 1.076 . . . . . . . . . . . 4509 1
42 . 1 1 8 8 VAL HG12 H 1 1.076 . . . . . . . . . . . 4509 1
43 . 1 1 8 8 VAL HG13 H 1 1.076 . . . . . . . . . . . 4509 1
44 . 1 1 8 8 VAL HG21 H 1 0.987 . . . . . . . . . . . 4509 1
45 . 1 1 8 8 VAL HG22 H 1 0.987 . . . . . . . . . . . 4509 1
46 . 1 1 8 8 VAL HG23 H 1 0.987 . . . . . . . . . . . 4509 1
47 . 1 1 9 9 ALA H H 1 8.083 . . . . . . . . . . . 4509 1
48 . 1 1 9 9 ALA HA H 1 4.493 . . . . . . . . . . . 4509 1
49 . 1 1 9 9 ALA HB1 H 1 1.700 . . . . . . . . . . . 4509 1
50 . 1 1 9 9 ALA HB2 H 1 1.700 . . . . . . . . . . . 4509 1
51 . 1 1 9 9 ALA HB3 H 1 1.700 . . . . . . . . . . . 4509 1
52 . 1 1 10 10 ARG H H 1 7.794 . . . . . . . . . . . 4509 1
53 . 1 1 10 10 ARG HA H 1 4.609 . . . . . . . . . . . 4509 1
54 . 1 1 10 10 ARG HB2 H 1 2.034 . . . . . . . . . . . 4509 1
55 . 1 1 10 10 ARG HB3 H 1 1.714 . . . . . . . . . . . 4509 1
56 . 1 1 10 10 ARG HD2 H 1 3.430 . . . . . . . . . . . 4509 1
57 . 1 1 10 10 ARG HE H 1 9.690 . . . . . . . . . . . 4509 1
58 . 1 1 10 10 ARG HH11 H 1 6.640 . . . . . . . . . . . 4509 1
59 . 1 1 10 10 ARG HH12 H 1 6.640 . . . . . . . . . . . 4509 1
60 . 1 1 10 10 ARG HH21 H 1 7.061 . . . . . . . . . . . 4509 1
61 . 1 1 10 10 ARG HH22 H 1 7.061 . . . . . . . . . . . 4509 1
62 . 1 1 11 11 SER H H 1 8.411 . . . . . . . . . . . 4509 1
63 . 1 1 11 11 SER HA H 1 4.064 . . . . . . . . . . . 4509 1
64 . 1 1 11 11 SER HB2 H 1 4.093 . . . . . . . . . . . 4509 1
65 . 1 1 12 12 ASN H H 1 8.569 . . . . . . . . . . . 4509 1
66 . 1 1 12 12 ASN HA H 1 4.540 . . . . . . . . . . . 4509 1
67 . 1 1 12 12 ASN HB2 H 1 3.181 . . . . . . . . . . . 4509 1
68 . 1 1 12 12 ASN HB3 H 1 2.710 . . . . . . . . . . . 4509 1
69 . 1 1 12 12 ASN HD21 H 1 6.721 . . . . . . . . . . . 4509 1
70 . 1 1 12 12 ASN HD22 H 1 7.555 . . . . . . . . . . . 4509 1
71 . 1 1 13 13 PHE H H 1 9.305 . . . . . . . . . . . 4509 1
72 . 1 1 13 13 PHE HA H 1 3.960 . . . . . . . . . . . 4509 1
73 . 1 1 13 13 PHE HB2 H 1 3.831 . . . . . . . . . . . 4509 1
74 . 1 1 13 13 PHE HB3 H 1 3.557 . . . . . . . . . . . 4509 1
75 . 1 1 13 13 PHE HD1 H 1 7.220 . . . . . . . . . . . 4509 1
76 . 1 1 13 13 PHE HE1 H 1 7.461 . . . . . . . . . . . 4509 1
77 . 1 1 13 13 PHE HZ H 1 7.330 . . . . . . . . . . . 4509 1
78 . 1 1 14 14 ASN H H 1 8.748 . . . . . . . . . . . 4509 1
79 . 1 1 14 14 ASN HB2 H 1 2.774 . . . . . . . . . . . 4509 1
80 . 1 1 14 14 ASN HB3 H 1 3.314 . . . . . . . . . . . 4509 1
81 . 1 1 14 14 ASN HD21 H 1 7.064 . . . . . . . . . . . 4509 1
82 . 1 1 14 14 ASN HD22 H 1 7.817 . . . . . . . . . . . 4509 1
83 . 1 1 15 15 VAL H H 1 8.252 . . . . . . . . . . . 4509 1
84 . 1 1 15 15 VAL HA H 1 3.698 . . . . . . . . . . . 4509 1
85 . 1 1 15 15 VAL HB H 1 2.227 . . . . . . . . . . . 4509 1
86 . 1 1 15 15 VAL HG11 H 1 1.156 . . . . . . . . . . . 4509 1
87 . 1 1 15 15 VAL HG12 H 1 1.156 . . . . . . . . . . . 4509 1
88 . 1 1 15 15 VAL HG13 H 1 1.156 . . . . . . . . . . . 4509 1
89 . 1 1 15 15 VAL HG21 H 1 0.990 . . . . . . . . . . . 4509 1
90 . 1 1 15 15 VAL HG22 H 1 0.990 . . . . . . . . . . . 4509 1
91 . 1 1 15 15 VAL HG23 H 1 0.990 . . . . . . . . . . . 4509 1
92 . 1 1 16 16 CYS H H 1 9.302 . . . . . . . . . . . 4509 1
93 . 1 1 16 16 CYS HA H 1 3.823 . . . . . . . . . . . 4509 1
94 . 1 1 16 16 CYS HB2 H 1 2.600 . . . . . . . . . . . 4509 1
95 . 1 1 16 16 CYS HB3 H 1 2.465 . . . . . . . . . . . 4509 1
96 . 1 1 17 17 ARG H H 1 7.718 . . . . . . . . . . . 4509 1
97 . 1 1 17 17 ARG HA H 1 4.057 . . . . . . . . . . . 4509 1
98 . 1 1 17 17 ARG HB2 H 1 1.854 . . . . . . . . . . . 4509 1
99 . 1 1 17 17 ARG HB3 H 1 1.703 . . . . . . . . . . . 4509 1
100 . 1 1 17 17 ARG HG2 H 1 1.267 . . . . . . . . . . . 4509 1
101 . 1 1 17 17 ARG HG3 H 1 1.273 . . . . . . . . . . . 4509 1
102 . 1 1 17 17 ARG HD2 H 1 3.250 . . . . . . . . . . . 4509 1
103 . 1 1 17 17 ARG HD3 H 1 2.600 . . . . . . . . . . . 4509 1
104 . 1 1 17 17 ARG HE H 1 7.420 . . . . . . . . . . . 4509 1
105 . 1 1 18 18 LEU H H 1 7.639 . . . . . . . . . . . 4509 1
106 . 1 1 18 18 LEU HA H 1 4.211 . . . . . . . . . . . 4509 1
107 . 1 1 18 18 LEU HB2 H 1 2.078 . . . . . . . . . . . 4509 1
108 . 1 1 18 18 LEU HB3 H 1 1.635 . . . . . . . . . . . 4509 1
109 . 1 1 18 18 LEU HD11 H 1 1.010 . . . . . . . . . . . 4509 1
110 . 1 1 18 18 LEU HD12 H 1 1.010 . . . . . . . . . . . 4509 1
111 . 1 1 18 18 LEU HD13 H 1 1.010 . . . . . . . . . . . 4509 1
112 . 1 1 18 18 LEU HD21 H 1 0.930 . . . . . . . . . . . 4509 1
113 . 1 1 18 18 LEU HD22 H 1 0.930 . . . . . . . . . . . 4509 1
114 . 1 1 18 18 LEU HD23 H 1 0.930 . . . . . . . . . . . 4509 1
115 . 1 1 19 19 PRO HD2 H 1 4.070 . . . . . . . . . . . 4509 1
116 . 1 1 19 19 PRO HD3 H 1 3.963 . . . . . . . . . . . 4509 1
117 . 1 1 20 20 GLY H H 1 8.200 . . . . . . . . . . . 4509 1
118 . 1 1 20 20 GLY HA2 H 1 3.486 . . . . . . . . . . . 4509 1
119 . 1 1 20 20 GLY HA3 H 1 3.170 . . . . . . . . . . . 4509 1
120 . 1 1 21 21 THR H H 1 6.930 . . . . . . . . . . . 4509 1
121 . 1 1 21 21 THR HA H 1 4.030 . . . . . . . . . . . 4509 1
122 . 1 1 21 21 THR HB H 1 3.860 . . . . . . . . . . . 4509 1
123 . 1 1 21 21 THR HG21 H 1 1.338 . . . . . . . . . . . 4509 1
124 . 1 1 21 21 THR HG22 H 1 1.338 . . . . . . . . . . . 4509 1
125 . 1 1 21 21 THR HG23 H 1 1.338 . . . . . . . . . . . 4509 1
126 . 1 1 22 22 SER H H 1 8.202 . . . . . . . . . . . 4509 1
127 . 1 1 22 22 SER HA H 1 4.064 . . . . . . . . . . . 4509 1
128 . 1 1 22 22 SER HB2 H 1 3.539 . . . . . . . . . . . 4509 1
129 . 1 1 23 23 GLU H H 1 9.685 . . . . . . . . . . . 4509 1
130 . 1 1 23 23 GLU HA H 1 3.422 . . . . . . . . . . . 4509 1
131 . 1 1 23 23 GLU HB2 H 1 2.021 . . . . . . . . . . . 4509 1
132 . 1 1 23 23 GLU HB3 H 1 1.767 . . . . . . . . . . . 4509 1
133 . 1 1 23 23 GLU HG2 H 1 2.887 . . . . . . . . . . . 4509 1
134 . 1 1 23 23 GLU HG3 H 1 2.882 . . . . . . . . . . . 4509 1
135 . 1 1 24 24 ALA H H 1 8.597 . . . . . . . . . . . 4509 1
136 . 1 1 24 24 ALA HA H 1 4.104 . . . . . . . . . . . 4509 1
137 . 1 1 24 24 ALA HB1 H 1 1.470 . . . . . . . . . . . 4509 1
138 . 1 1 24 24 ALA HB2 H 1 1.470 . . . . . . . . . . . 4509 1
139 . 1 1 24 24 ALA HB3 H 1 1.470 . . . . . . . . . . . 4509 1
140 . 1 1 25 25 ILE H H 1 7.442 . . . . . . . . . . . 4509 1
141 . 1 1 25 25 ILE HA H 1 3.794 . . . . . . . . . . . 4509 1
142 . 1 1 25 25 ILE HB H 1 2.050 . . . . . . . . . . . 4509 1
143 . 1 1 25 25 ILE HG21 H 1 0.817 . . . . . . . . . . . 4509 1
144 . 1 1 25 25 ILE HG22 H 1 0.817 . . . . . . . . . . . 4509 1
145 . 1 1 25 25 ILE HG23 H 1 0.817 . . . . . . . . . . . 4509 1
146 . 1 1 25 25 ILE HG12 H 1 1.180 . . . . . . . . . . . 4509 1
147 . 1 1 25 25 ILE HG13 H 1 1.100 . . . . . . . . . . . 4509 1
148 . 1 1 26 26 CYS H H 1 8.327 . . . . . . . . . . . 4509 1
149 . 1 1 26 26 CYS HA H 1 4.674 . . . . . . . . . . . 4509 1
150 . 1 1 26 26 CYS HB2 H 1 2.766 . . . . . . . . . . . 4509 1
151 . 1 1 26 26 CYS HB3 H 1 2.492 . . . . . . . . . . . 4509 1
152 . 1 1 27 27 ALA H H 1 9.431 . . . . . . . . . . . 4509 1
153 . 1 1 27 27 ALA HA H 1 4.105 . . . . . . . . . . . 4509 1
154 . 1 1 27 27 ALA HB1 H 1 1.556 . . . . . . . . . . . 4509 1
155 . 1 1 27 27 ALA HB2 H 1 1.556 . . . . . . . . . . . 4509 1
156 . 1 1 27 27 ALA HB3 H 1 1.556 . . . . . . . . . . . 4509 1
157 . 1 1 28 28 THR H H 1 7.676 . . . . . . . . . . . 4509 1
158 . 1 1 28 28 THR HA H 1 3.989 . . . . . . . . . . . 4509 1
159 . 1 1 28 28 THR HG21 H 1 1.130 . . . . . . . . . . . 4509 1
160 . 1 1 28 28 THR HG22 H 1 1.130 . . . . . . . . . . . 4509 1
161 . 1 1 28 28 THR HG23 H 1 1.130 . . . . . . . . . . . 4509 1
162 . 1 1 29 29 TYR H H 1 7.921 . . . . . . . . . . . 4509 1
163 . 1 1 29 29 TYR HA H 1 4.435 . . . . . . . . . . . 4509 1
164 . 1 1 29 29 TYR HB2 H 1 3.238 . . . . . . . . . . . 4509 1
165 . 1 1 29 29 TYR HB3 H 1 3.050 . . . . . . . . . . . 4509 1
166 . 1 1 29 29 TYR HD1 H 1 7.252 . . . . . . . . . . . 4509 1
167 . 1 1 29 29 TYR HE1 H 1 6.764 . . . . . . . . . . . 4509 1
168 . 1 1 30 30 THR H H 1 7.592 . . . . . . . . . . . 4509 1
169 . 1 1 30 30 THR HA H 1 4.645 . . . . . . . . . . . 4509 1
170 . 1 1 30 30 THR HB H 1 4.744 . . . . . . . . . . . 4509 1
171 . 1 1 30 30 THR HG21 H 1 1.434 . . . . . . . . . . . 4509 1
172 . 1 1 30 30 THR HG22 H 1 1.434 . . . . . . . . . . . 4509 1
173 . 1 1 30 30 THR HG23 H 1 1.434 . . . . . . . . . . . 4509 1
174 . 1 1 31 31 GLY H H 1 8.038 . . . . . . . . . . . 4509 1
175 . 1 1 31 31 GLY HA2 H 1 3.960 . . . . . . . . . . . 4509 1
176 . 1 1 31 31 GLY HA3 H 1 3.563 . . . . . . . . . . . 4509 1
177 . 1 1 32 32 CYS H H 1 7.759 . . . . . . . . . . . 4509 1
178 . 1 1 32 32 CYS HA H 1 5.192 . . . . . . . . . . . 4509 1
179 . 1 1 32 32 CYS HB2 H 1 2.871 . . . . . . . . . . . 4509 1
180 . 1 1 32 32 CYS HB3 H 1 2.497 . . . . . . . . . . . 4509 1
181 . 1 1 33 33 ILE H H 1 9.047 . . . . . . . . . . . 4509 1
182 . 1 1 33 33 ILE HA H 1 4.770 . . . . . . . . . . . 4509 1
183 . 1 1 33 33 ILE HB H 1 1.616 . . . . . . . . . . . 4509 1
184 . 1 1 33 33 ILE HG21 H 1 0.606 . . . . . . . . . . . 4509 1
185 . 1 1 33 33 ILE HG22 H 1 0.606 . . . . . . . . . . . 4509 1
186 . 1 1 33 33 ILE HG23 H 1 0.606 . . . . . . . . . . . 4509 1
187 . 1 1 33 33 ILE HG12 H 1 1.095 . . . . . . . . . . . 4509 1
188 . 1 1 33 33 ILE HG13 H 1 0.817 . . . . . . . . . . . 4509 1
189 . 1 1 33 33 ILE HD11 H 1 0.160 . . . . . . . . . . . 4509 1
190 . 1 1 33 33 ILE HD12 H 1 0.160 . . . . . . . . . . . 4509 1
191 . 1 1 33 33 ILE HD13 H 1 0.160 . . . . . . . . . . . 4509 1
192 . 1 1 34 34 ILE H H 1 8.160 . . . . . . . . . . . 4509 1
193 . 1 1 34 34 ILE HA H 1 4.738 . . . . . . . . . . . 4509 1
194 . 1 1 34 34 ILE HB H 1 1.636 . . . . . . . . . . . 4509 1
195 . 1 1 34 34 ILE HG21 H 1 0.775 . . . . . . . . . . . 4509 1
196 . 1 1 34 34 ILE HG22 H 1 0.775 . . . . . . . . . . . 4509 1
197 . 1 1 34 34 ILE HG23 H 1 0.775 . . . . . . . . . . . 4509 1
198 . 1 1 34 34 ILE HG12 H 1 1.373 . . . . . . . . . . . 4509 1
199 . 1 1 34 34 ILE HG13 H 1 1.100 . . . . . . . . . . . 4509 1
200 . 1 1 35 35 ILE H H 1 8.490 . . . . . . . . . . . 4509 1
201 . 1 1 35 35 ILE HA H 1 4.998 . . . . . . . . . . . 4509 1
202 . 1 1 35 35 ILE HB H 1 2.040 . . . . . . . . . . . 4509 1
203 . 1 1 35 35 ILE HG21 H 1 0.816 . . . . . . . . . . . 4509 1
204 . 1 1 35 35 ILE HG22 H 1 0.816 . . . . . . . . . . . 4509 1
205 . 1 1 35 35 ILE HG23 H 1 0.816 . . . . . . . . . . . 4509 1
206 . 1 1 35 35 ILE HG12 H 1 1.467 . . . . . . . . . . . 4509 1
207 . 1 1 35 35 ILE HG13 H 1 0.965 . . . . . . . . . . . 4509 1
208 . 1 1 35 35 ILE HD11 H 1 0.773 . . . . . . . . . . . 4509 1
209 . 1 1 35 35 ILE HD12 H 1 0.773 . . . . . . . . . . . 4509 1
210 . 1 1 35 35 ILE HD13 H 1 0.773 . . . . . . . . . . . 4509 1
211 . 1 1 36 36 PRO HA H 1 4.603 . . . . . . . . . . . 4509 1
212 . 1 1 36 36 PRO HD2 H 1 3.795 . . . . . . . . . . . 4509 1
213 . 1 1 37 37 GLY H H 1 7.963 . . . . . . . . . . . 4509 1
214 . 1 1 37 37 GLY HA2 H 1 4.080 . . . . . . . . . . . 4509 1
215 . 1 1 38 38 ALA H H 1 8.472 . . . . . . . . . . . 4509 1
216 . 1 1 38 38 ALA HB1 H 1 1.446 . . . . . . . . . . . 4509 1
217 . 1 1 38 38 ALA HB2 H 1 1.446 . . . . . . . . . . . 4509 1
218 . 1 1 38 38 ALA HB3 H 1 1.446 . . . . . . . . . . . 4509 1
219 . 1 1 39 39 THR H H 1 7.716 . . . . . . . . . . . 4509 1
220 . 1 1 39 39 THR HA H 1 4.552 . . . . . . . . . . . 4509 1
221 . 1 1 39 39 THR HB H 1 3.959 . . . . . . . . . . . 4509 1
222 . 1 1 39 39 THR HG21 H 1 1.192 . . . . . . . . . . . 4509 1
223 . 1 1 39 39 THR HG22 H 1 1.192 . . . . . . . . . . . 4509 1
224 . 1 1 39 39 THR HG23 H 1 1.192 . . . . . . . . . . . 4509 1
225 . 1 1 40 40 CYS H H 1 8.762 . . . . . . . . . . . 4509 1
226 . 1 1 40 40 CYS HA H 1 4.880 . . . . . . . . . . . 4509 1
227 . 1 1 40 40 CYS HB2 H 1 2.634 . . . . . . . . . . . 4509 1
228 . 1 1 40 40 CYS HB3 H 1 3.446 . . . . . . . . . . . 4509 1
229 . 1 1 41 41 PRO HA H 1 4.612 . . . . . . . . . . . 4509 1
230 . 1 1 41 41 PRO HB2 H 1 2.420 . . . . . . . . . . . 4509 1
231 . 1 1 41 41 PRO HB3 H 1 2.226 . . . . . . . . . . . 4509 1
232 . 1 1 41 41 PRO HD2 H 1 3.813 . . . . . . . . . . . 4509 1
233 . 1 1 41 41 PRO HD3 H 1 3.676 . . . . . . . . . . . 4509 1
234 . 1 1 42 42 GLY H H 1 8.837 . . . . . . . . . . . 4509 1
235 . 1 1 42 42 GLY HA2 H 1 3.852 . . . . . . . . . . . 4509 1
236 . 1 1 43 43 ASP H H 1 8.389 . . . . . . . . . . . 4509 1
237 . 1 1 43 43 ASP HA H 1 4.683 . . . . . . . . . . . 4509 1
238 . 1 1 43 43 ASP HB2 H 1 3.039 . . . . . . . . . . . 4509 1
239 . 1 1 43 43 ASP HB3 H 1 2.846 . . . . . . . . . . . 4509 1
240 . 1 1 44 44 TYR H H 1 8.105 . . . . . . . . . . . 4509 1
241 . 1 1 44 44 TYR HA H 1 4.475 . . . . . . . . . . . 4509 1
242 . 1 1 44 44 TYR HB2 H 1 2.408 . . . . . . . . . . . 4509 1
243 . 1 1 44 44 TYR HB3 H 1 2.951 . . . . . . . . . . . 4509 1
244 . 1 1 44 44 TYR HD1 H 1 6.835 . . . . . . . . . . . 4509 1
245 . 1 1 44 44 TYR HE1 H 1 6.918 . . . . . . . . . . . 4509 1
246 . 1 1 45 45 ALA H H 1 7.668 . . . . . . . . . . . 4509 1
247 . 1 1 45 45 ALA HA H 1 4.486 . . . . . . . . . . . 4509 1
248 . 1 1 45 45 ALA HB1 H 1 1.370 . . . . . . . . . . . 4509 1
249 . 1 1 45 45 ALA HB2 H 1 1.370 . . . . . . . . . . . 4509 1
250 . 1 1 45 45 ALA HB3 H 1 1.370 . . . . . . . . . . . 4509 1
251 . 1 1 46 46 ASN H H 1 8.078 . . . . . . . . . . . 4509 1
252 . 1 1 46 46 ASN HA H 1 4.679 . . . . . . . . . . . 4509 1
253 . 1 1 46 46 ASN HB2 H 1 2.550 . . . . . . . . . . . 4509 1
254 . 1 1 46 46 ASN HB3 H 1 1.913 . . . . . . . . . . . 4509 1
255 . 1 1 46 46 ASN HD21 H 1 6.701 . . . . . . . . . . . 4509 1
256 . 1 1 46 46 ASN HD22 H 1 6.987 . . . . . . . . . . . 4509 1
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