data_16504
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 16504
_Entry.Title
;
Human cannabinoid receptor 1 - helix 7/8 peptide
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2009-09-18
_Entry.Accession_date 2009-09-18
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.0.9.13
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_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 Lalit Deshmukh . . . 16504
2 Olga Vinogradova . . . 16504
3 Alexandros Makriyannis . . . 16504
4 Elvis Tiburu . . . 16504
5 Sergiy Tyukhtenko . . . 16504
6 David Janero . . . 16504
stop_
loop_
_SG_project.SG_project_ID
_SG_project.Project_name
_SG_project.Full_name_of_center
_SG_project.Initial_of_center
_SG_project.Entry_ID
. 'not applicable' 'not applicable' . 16504
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
GPCR . 16504
hCB1 . 16504
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 16504
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 260 16504
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
3 . . 2010-05-28 2009-09-18 update BMRB 'edit entity/assembly name' 16504
2 . . 2010-01-20 2009-09-18 update BMRB 'complete entry citation' 16504
1 . . 2009-11-20 2009-09-18 original author 'original release' 16504
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2KOE 'BMRB Entry Tracking System' 16504
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 16504
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 19766594
_Citation.Full_citation .
_Citation.Title 'NMR solution structure of human cannabinoid receptor-1 helix 7/8 peptide: candidate electrostatic interactions and microdomain formation.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.'
_Citation.Journal_name_full 'Biochemical and biophysical research communications'
_Citation.Journal_volume 390
_Citation.Journal_issue 3
_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 441
_Citation.Page_last 446
_Citation.Year 2009
_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 Sergiy Tyukhtenko . . . 16504 1
2 Elvis Tiburu . K. . 16504 1
3 Lalit Deshmukh . . . 16504 1
4 Olga Vinogradova . . . 16504 1
5 David Janero . R. . 16504 1
6 Alexandros Makriyannis . . . 16504 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 16504
_Assembly.ID 1
_Assembly.Name 'Human cannabinoid receptor 1 - helix 7/8 peptide'
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_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 .
_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 'Human cannabinoid receptor 1' 1 $entity A . yes native no no . . . 16504 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity
_Entity.Sf_category entity
_Entity.Sf_framecode entity
_Entity.Entry_ID 16504
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'Human cannabinoid receptor 1'
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
TVFAFASMLCLLNSTVNPII
YALRSKDLRHAFRSMFPSAE
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 40
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all free'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 4524.348
_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 PDB 2KOE . "Human Cannabinoid Receptor 1 - Helix 78 PEPTIDE" . . . . . 100.00 40 100.00 100.00 4.04e-19 . . . . 16504 1
2 no EMBL CDQ70034 . "unnamed protein product [Oncorhynchus mykiss]" . . . . . 85.00 468 97.06 97.06 1.22e-11 . . . . 16504 1
3 no GB AAY21179 . "cannabinoid receptor type-I [Homo sapiens]" . . . . . 95.00 472 97.37 97.37 2.89e-15 . . . . 16504 1
4 no GB EGV93809 . "Cannabinoid receptor 1 [Cricetulus griseus]" . . . . . 95.00 415 97.37 97.37 2.48e-15 . . . . 16504 1
5 no REF XP_013999659 . "PREDICTED: cannabinoid receptor type 1A-like [Salmo salar]" . . . . . 85.00 468 97.06 97.06 1.25e-11 . . . . 16504 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 . 16504 1
2 . VAL . 16504 1
3 . PHE . 16504 1
4 . ALA . 16504 1
5 . PHE . 16504 1
6 . ALA . 16504 1
7 . SER . 16504 1
8 . MET . 16504 1
9 . LEU . 16504 1
10 . CYS . 16504 1
11 . LEU . 16504 1
12 . LEU . 16504 1
13 . ASN . 16504 1
14 . SER . 16504 1
15 . THR . 16504 1
16 . VAL . 16504 1
17 . ASN . 16504 1
18 . PRO . 16504 1
19 . ILE . 16504 1
20 . ILE . 16504 1
21 . TYR . 16504 1
22 . ALA . 16504 1
23 . LEU . 16504 1
24 . ARG . 16504 1
25 . SER . 16504 1
26 . LYS . 16504 1
27 . ASP . 16504 1
28 . LEU . 16504 1
29 . ARG . 16504 1
30 . HIS . 16504 1
31 . ALA . 16504 1
32 . PHE . 16504 1
33 . ARG . 16504 1
34 . SER . 16504 1
35 . MET . 16504 1
36 . PHE . 16504 1
37 . PRO . 16504 1
38 . SER . 16504 1
39 . ALA . 16504 1
40 . GLU . 16504 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 16504 1
. VAL 2 2 16504 1
. PHE 3 3 16504 1
. ALA 4 4 16504 1
. PHE 5 5 16504 1
. ALA 6 6 16504 1
. SER 7 7 16504 1
. MET 8 8 16504 1
. LEU 9 9 16504 1
. CYS 10 10 16504 1
. LEU 11 11 16504 1
. LEU 12 12 16504 1
. ASN 13 13 16504 1
. SER 14 14 16504 1
. THR 15 15 16504 1
. VAL 16 16 16504 1
. ASN 17 17 16504 1
. PRO 18 18 16504 1
. ILE 19 19 16504 1
. ILE 20 20 16504 1
. TYR 21 21 16504 1
. ALA 22 22 16504 1
. LEU 23 23 16504 1
. ARG 24 24 16504 1
. SER 25 25 16504 1
. LYS 26 26 16504 1
. ASP 27 27 16504 1
. LEU 28 28 16504 1
. ARG 29 29 16504 1
. HIS 30 30 16504 1
. ALA 31 31 16504 1
. PHE 32 32 16504 1
. ARG 33 33 16504 1
. SER 34 34 16504 1
. MET 35 35 16504 1
. PHE 36 36 16504 1
. PRO 37 37 16504 1
. SER 38 38 16504 1
. ALA 39 39 16504 1
. GLU 40 40 16504 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 16504
_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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . 'Mutated form of Human Cannabinoid Receptor Helix 7/8' . . 16504 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 16504
_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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16504 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 16504
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '70% H2O/30% TFE'
_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 entity 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 16504 1
2 H2O 'natural abundance' . . . . . . 70 . . % . . . . 16504 1
3 TFE 'natural abundance' . . . . . . 30 . . % . . . . 16504 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 16504
_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
pressure 1 . atm 16504 1
temperature 310 . K 16504 1
stop_
save_
############################
# Computer software used #
############################
save_Auremol
_Software.Sf_category software
_Software.Sf_framecode Auremol
_Software.Entry_ID 16504
_Software.ID 1
_Software.Name AUREMOL
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 16504 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 16504 1
stop_
save_
save_X-PLOR_NIH
_Software.Sf_category software
_Software.Sf_framecode X-PLOR_NIH
_Software.Entry_ID 16504
_Software.ID 2
_Software.Name 'X-PLOR NIH'
_Software.Version 2.21
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Schwieters, Kuszewski, Tjandra and Clore' . . 16504 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 16504 2
stop_
save_
save_CNS
_Software.Sf_category software
_Software.Sf_framecode CNS
_Software.Entry_ID 16504
_Software.ID 3
_Software.Name CNS
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16504 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 16504 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 16504
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
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 16504
_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 Bruker Avance . 700 . . . 16504 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 16504
_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 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16504 1
2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16504 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference_1
_Chem_shift_reference.Entry_ID 16504
_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 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 16504 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_assigned_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 16504
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-1H TOCSY' . . . 16504 1
2 '2D 1H-1H NOESY' . . . 16504 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 4.374 0.020 . . . . . . 1 THR HA . 16504 1
2 . 1 1 1 1 THR HB H 1 4.081 0.020 . . . . . . 1 THR HB . 16504 1
3 . 1 1 1 1 THR HG21 H 1 1.378 0.020 . . . . . . 1 THR QG2 . 16504 1
4 . 1 1 1 1 THR HG22 H 1 1.378 0.020 . . . . . . 1 THR QG2 . 16504 1
5 . 1 1 1 1 THR HG23 H 1 1.378 0.020 . . . . . . 1 THR QG2 . 16504 1
6 . 1 1 2 2 VAL H H 1 8.629 0.020 . . . . . . 2 VAL H . 16504 1
7 . 1 1 2 2 VAL HA H 1 4.148 0.020 . . . . . . 2 VAL HA . 16504 1
8 . 1 1 2 2 VAL HB H 1 2.114 0.020 . . . . . . 2 VAL HB . 16504 1
9 . 1 1 2 2 VAL HG11 H 1 0.991 0.020 . . . . . . 2 VAL QG1 . 16504 1
10 . 1 1 2 2 VAL HG12 H 1 0.991 0.020 . . . . . . 2 VAL QG1 . 16504 1
11 . 1 1 2 2 VAL HG13 H 1 0.991 0.020 . . . . . . 2 VAL QG1 . 16504 1
12 . 1 1 2 2 VAL HG21 H 1 0.921 0.020 . . . . . . 2 VAL QG2 . 16504 1
13 . 1 1 2 2 VAL HG22 H 1 0.921 0.020 . . . . . . 2 VAL QG2 . 16504 1
14 . 1 1 2 2 VAL HG23 H 1 0.921 0.020 . . . . . . 2 VAL QG2 . 16504 1
15 . 1 1 3 3 PHE H H 1 7.868 0.020 . . . . . . 3 PHE H . 16504 1
16 . 1 1 3 3 PHE HA H 1 4.503 0.020 . . . . . . 3 PHE HA . 16504 1
17 . 1 1 3 3 PHE HB2 H 1 3.053 0.020 . . . . . . 3 PHE HB2 . 16504 1
18 . 1 1 3 3 PHE HB3 H 1 3.125 0.020 . . . . . . 3 PHE HB3 . 16504 1
19 . 1 1 3 3 PHE HD1 H 1 7.272 0.020 . . . . . . 3 PHE QD . 16504 1
20 . 1 1 3 3 PHE HD2 H 1 7.272 0.020 . . . . . . 3 PHE QD . 16504 1
21 . 1 1 4 4 ALA H H 1 7.937 0.020 . . . . . . 4 ALA H . 16504 1
22 . 1 1 4 4 ALA HA H 1 4.160 0.020 . . . . . . 4 ALA HA . 16504 1
23 . 1 1 4 4 ALA HB1 H 1 1.455 0.020 . . . . . . 4 ALA QB . 16504 1
24 . 1 1 4 4 ALA HB2 H 1 1.455 0.020 . . . . . . 4 ALA QB . 16504 1
25 . 1 1 4 4 ALA HB3 H 1 1.455 0.020 . . . . . . 4 ALA QB . 16504 1
26 . 1 1 5 5 PHE H H 1 7.561 0.020 . . . . . . 5 PHE H . 16504 1
27 . 1 1 5 5 PHE HA H 1 4.426 0.020 . . . . . . 5 PHE HA . 16504 1
28 . 1 1 5 5 PHE HB2 H 1 3.168 0.020 . . . . . . 5 PHE QB . 16504 1
29 . 1 1 5 5 PHE HB3 H 1 3.168 0.020 . . . . . . 5 PHE QB . 16504 1
30 . 1 1 5 5 PHE HD1 H 1 7.221 0.020 . . . . . . 5 PHE QD . 16504 1
31 . 1 1 5 5 PHE HD2 H 1 7.221 0.020 . . . . . . 5 PHE QD . 16504 1
32 . 1 1 6 6 ALA H H 1 8.210 0.020 . . . . . . 6 ALA H . 16504 1
33 . 1 1 6 6 ALA HA H 1 4.013 0.020 . . . . . . 6 ALA HA . 16504 1
34 . 1 1 6 6 ALA HB1 H 1 1.496 0.020 . . . . . . 6 ALA QB . 16504 1
35 . 1 1 6 6 ALA HB2 H 1 1.496 0.020 . . . . . . 6 ALA QB . 16504 1
36 . 1 1 6 6 ALA HB3 H 1 1.496 0.020 . . . . . . 6 ALA QB . 16504 1
37 . 1 1 7 7 SER H H 1 7.973 0.020 . . . . . . 7 SER H . 16504 1
38 . 1 1 7 7 SER HA H 1 4.158 0.020 . . . . . . 7 SER HA . 16504 1
39 . 1 1 7 7 SER HB2 H 1 3.835 0.020 . . . . . . 7 SER HB2 . 16504 1
40 . 1 1 7 7 SER HB3 H 1 3.989 0.020 . . . . . . 7 SER HB3 . 16504 1
41 . 1 1 8 8 MET H H 1 7.786 0.020 . . . . . . 8 MET H . 16504 1
42 . 1 1 8 8 MET HA H 1 4.276 0.020 . . . . . . 8 MET HA . 16504 1
43 . 1 1 8 8 MET HB2 H 1 2.085 0.020 . . . . . . 8 MET HB2 . 16504 1
44 . 1 1 8 8 MET HB3 H 1 2.190 0.020 . . . . . . 8 MET HB3 . 16504 1
45 . 1 1 8 8 MET HG2 H 1 2.557 0.020 . . . . . . 8 MET HG2 . 16504 1
46 . 1 1 8 8 MET HG3 H 1 2.628 0.020 . . . . . . 8 MET HG3 . 16504 1
47 . 1 1 9 9 LEU H H 1 8.056 0.020 . . . . . . 9 LEU H . 16504 1
48 . 1 1 9 9 LEU HA H 1 4.015 0.020 . . . . . . 9 LEU HA . 16504 1
49 . 1 1 9 9 LEU HB2 H 1 1.779 0.020 . . . . . . 9 LEU HB2 . 16504 1
50 . 1 1 9 9 LEU HB3 H 1 1.583 0.020 . . . . . . 9 LEU HB3 . 16504 1
51 . 1 1 9 9 LEU HD11 H 1 0.822 0.020 . . . . . . 9 LEU QQD . 16504 1
52 . 1 1 9 9 LEU HD12 H 1 0.822 0.020 . . . . . . 9 LEU QQD . 16504 1
53 . 1 1 9 9 LEU HD13 H 1 0.822 0.020 . . . . . . 9 LEU QQD . 16504 1
54 . 1 1 9 9 LEU HD21 H 1 0.822 0.020 . . . . . . 9 LEU QQD . 16504 1
55 . 1 1 9 9 LEU HD22 H 1 0.822 0.020 . . . . . . 9 LEU QQD . 16504 1
56 . 1 1 9 9 LEU HD23 H 1 0.822 0.020 . . . . . . 9 LEU QQD . 16504 1
57 . 1 1 9 9 LEU HG H 1 1.522 0.020 . . . . . . 9 LEU HG . 16504 1
58 . 1 1 10 10 CYS H H 1 8.043 0.020 . . . . . . 10 CYS H . 16504 1
59 . 1 1 10 10 CYS HA H 1 4.004 0.020 . . . . . . 10 CYS HA . 16504 1
60 . 1 1 10 10 CYS HB2 H 1 3.147 0.020 . . . . . . 10 CYS HB2 . 16504 1
61 . 1 1 10 10 CYS HB3 H 1 2.964 0.020 . . . . . . 10 CYS HB3 . 16504 1
62 . 1 1 11 11 LEU H H 1 8.044 0.020 . . . . . . 11 LEU H . 16504 1
63 . 1 1 11 11 LEU HA H 1 4.162 0.020 . . . . . . 11 LEU HA . 16504 1
64 . 1 1 11 11 LEU HB2 H 1 1.858 0.020 . . . . . . 11 LEU QB . 16504 1
65 . 1 1 11 11 LEU HB3 H 1 1.858 0.020 . . . . . . 11 LEU QB . 16504 1
66 . 1 1 11 11 LEU HD11 H 1 0.918 0.020 . . . . . . 11 LEU QQD . 16504 1
67 . 1 1 11 11 LEU HD12 H 1 0.918 0.020 . . . . . . 11 LEU QQD . 16504 1
68 . 1 1 11 11 LEU HD13 H 1 0.918 0.020 . . . . . . 11 LEU QQD . 16504 1
69 . 1 1 11 11 LEU HD21 H 1 0.918 0.020 . . . . . . 11 LEU QQD . 16504 1
70 . 1 1 11 11 LEU HD22 H 1 0.918 0.020 . . . . . . 11 LEU QQD . 16504 1
71 . 1 1 11 11 LEU HD23 H 1 0.918 0.020 . . . . . . 11 LEU QQD . 16504 1
72 . 1 1 11 11 LEU HG H 1 1.706 0.020 . . . . . . 11 LEU HG . 16504 1
73 . 1 1 12 12 LEU H H 1 8.618 0.020 . . . . . . 12 LEU H . 16504 1
74 . 1 1 12 12 LEU HA H 1 4.129 0.020 . . . . . . 12 LEU HA . 16504 1
75 . 1 1 12 12 LEU HB2 H 1 1.838 0.020 . . . . . . 12 LEU QB . 16504 1
76 . 1 1 12 12 LEU HB3 H 1 1.838 0.020 . . . . . . 12 LEU QB . 16504 1
77 . 1 1 12 12 LEU HD11 H 1 0.911 0.020 . . . . . . 12 LEU QQD . 16504 1
78 . 1 1 12 12 LEU HD12 H 1 0.911 0.020 . . . . . . 12 LEU QQD . 16504 1
79 . 1 1 12 12 LEU HD13 H 1 0.911 0.020 . . . . . . 12 LEU QQD . 16504 1
80 . 1 1 12 12 LEU HD21 H 1 0.911 0.020 . . . . . . 12 LEU QQD . 16504 1
81 . 1 1 12 12 LEU HD22 H 1 0.911 0.020 . . . . . . 12 LEU QQD . 16504 1
82 . 1 1 12 12 LEU HD23 H 1 0.911 0.020 . . . . . . 12 LEU QQD . 16504 1
83 . 1 1 12 12 LEU HG H 1 1.650 0.020 . . . . . . 12 LEU HG . 16504 1
84 . 1 1 13 13 ASN H H 1 8.246 0.020 . . . . . . 13 ASN H . 16504 1
85 . 1 1 13 13 ASN HA H 1 4.644 0.020 . . . . . . 13 ASN HA . 16504 1
86 . 1 1 13 13 ASN HB2 H 1 2.888 0.020 . . . . . . 13 ASN QB . 16504 1
87 . 1 1 13 13 ASN HB3 H 1 2.888 0.020 . . . . . . 13 ASN QB . 16504 1
88 . 1 1 13 13 ASN HD21 H 1 7.530 0.020 . . . . . . 13 ASN HD21 . 16504 1
89 . 1 1 13 13 ASN HD22 H 1 6.501 0.020 . . . . . . 13 ASN HD22 . 16504 1
90 . 1 1 14 14 SER H H 1 7.990 0.020 . . . . . . 14 SER H . 16504 1
91 . 1 1 14 14 SER HA H 1 4.496 0.020 . . . . . . 14 SER HA . 16504 1
92 . 1 1 14 14 SER HB2 H 1 4.130 0.020 . . . . . . 14 SER HB2 . 16504 1
93 . 1 1 14 14 SER HB3 H 1 4.083 0.020 . . . . . . 14 SER HB3 . 16504 1
94 . 1 1 15 15 THR H H 1 7.784 0.020 . . . . . . 15 THR H . 16504 1
95 . 1 1 15 15 THR HA H 1 4.418 0.020 . . . . . . 15 THR HA . 16504 1
96 . 1 1 15 15 THR HB H 1 4.335 0.020 . . . . . . 15 THR HB . 16504 1
97 . 1 1 15 15 THR HG21 H 1 1.296 0.020 . . . . . . 15 THR QG2 . 16504 1
98 . 1 1 15 15 THR HG22 H 1 1.296 0.020 . . . . . . 15 THR QG2 . 16504 1
99 . 1 1 15 15 THR HG23 H 1 1.296 0.020 . . . . . . 15 THR QG2 . 16504 1
100 . 1 1 16 16 VAL H H 1 7.895 0.020 . . . . . . 16 VAL H . 16504 1
101 . 1 1 16 16 VAL HA H 1 4.136 0.020 . . . . . . 16 VAL HA . 16504 1
102 . 1 1 16 16 VAL HB H 1 2.182 0.020 . . . . . . 16 VAL HB . 16504 1
103 . 1 1 16 16 VAL HG11 H 1 0.948 0.020 . . . . . . 16 VAL QG1 . 16504 1
104 . 1 1 16 16 VAL HG12 H 1 0.948 0.020 . . . . . . 16 VAL QG1 . 16504 1
105 . 1 1 16 16 VAL HG13 H 1 0.948 0.020 . . . . . . 16 VAL QG1 . 16504 1
106 . 1 1 16 16 VAL HG21 H 1 1.019 0.020 . . . . . . 16 VAL QG2 . 16504 1
107 . 1 1 16 16 VAL HG22 H 1 1.019 0.020 . . . . . . 16 VAL QG2 . 16504 1
108 . 1 1 16 16 VAL HG23 H 1 1.019 0.020 . . . . . . 16 VAL QG2 . 16504 1
109 . 1 1 17 17 ASN H H 1 7.755 0.020 . . . . . . 17 ASN H . 16504 1
110 . 1 1 17 17 ASN HA H 1 4.930 0.020 . . . . . . 17 ASN HA . 16504 1
111 . 1 1 17 17 ASN HB2 H 1 2.950 0.020 . . . . . . 17 ASN QB . 16504 1
112 . 1 1 17 17 ASN HB3 H 1 2.950 0.020 . . . . . . 17 ASN QB . 16504 1
113 . 1 1 17 17 ASN HD21 H 1 7.642 0.020 . . . . . . 17 ASN HD21 . 16504 1
114 . 1 1 17 17 ASN HD22 H 1 6.430 0.020 . . . . . . 17 ASN HD22 . 16504 1
115 . 1 1 18 18 PRO HA H 1 4.479 0.020 . . . . . . 18 PRO HA . 16504 1
116 . 1 1 18 18 PRO HB2 H 1 2.350 0.020 . . . . . . 18 PRO QB . 16504 1
117 . 1 1 18 18 PRO HB3 H 1 2.350 0.020 . . . . . . 18 PRO QB . 16504 1
118 . 1 1 18 18 PRO HD2 H 1 3.610 0.020 . . . . . . 18 PRO HD2 . 16504 1
119 . 1 1 18 18 PRO HD3 H 1 3.820 0.020 . . . . . . 18 PRO HD3 . 16504 1
120 . 1 1 18 18 PRO HG2 H 1 2.007 0.020 . . . . . . 18 PRO HG2 . 16504 1
121 . 1 1 18 18 PRO HG3 H 1 2.117 0.020 . . . . . . 18 PRO HG3 . 16504 1
122 . 1 1 19 19 ILE H H 1 7.785 0.020 . . . . . . 19 ILE H . 16504 1
123 . 1 1 19 19 ILE HA H 1 3.909 0.020 . . . . . . 19 ILE HA . 16504 1
124 . 1 1 19 19 ILE HB H 1 2.085 0.020 . . . . . . 19 ILE HB . 16504 1
125 . 1 1 19 19 ILE HD11 H 1 0.945 0.020 . . . . . . 19 ILE QD1 . 16504 1
126 . 1 1 19 19 ILE HD12 H 1 0.945 0.020 . . . . . . 19 ILE QD1 . 16504 1
127 . 1 1 19 19 ILE HD13 H 1 0.945 0.020 . . . . . . 19 ILE QD1 . 16504 1
128 . 1 1 19 19 ILE HG12 H 1 1.673 0.020 . . . . . . 19 ILE QG1 . 16504 1
129 . 1 1 19 19 ILE HG13 H 1 1.673 0.020 . . . . . . 19 ILE QG1 . 16504 1
130 . 1 1 20 20 ILE H H 1 7.680 0.020 . . . . . . 20 ILE H . 16504 1
131 . 1 1 20 20 ILE HA H 1 3.812 0.020 . . . . . . 20 ILE HA . 16504 1
132 . 1 1 20 20 ILE HB H 1 2.008 0.020 . . . . . . 20 ILE HB . 16504 1
133 . 1 1 20 20 ILE HD11 H 1 0.957 0.020 . . . . . . 20 ILE QD1 . 16504 1
134 . 1 1 20 20 ILE HD12 H 1 0.957 0.020 . . . . . . 20 ILE QD1 . 16504 1
135 . 1 1 20 20 ILE HD13 H 1 0.957 0.020 . . . . . . 20 ILE QD1 . 16504 1
136 . 1 1 20 20 ILE HG12 H 1 1.352 0.020 . . . . . . 20 ILE QG1 . 16504 1
137 . 1 1 20 20 ILE HG13 H 1 1.352 0.020 . . . . . . 20 ILE QG1 . 16504 1
138 . 1 1 21 21 TYR H H 1 8.159 0.020 . . . . . . 21 TYR H . 16504 1
139 . 1 1 21 21 TYR HA H 1 4.400 0.020 . . . . . . 21 TYR HA . 16504 1
140 . 1 1 21 21 TYR HB2 H 1 3.134 0.020 . . . . . . 21 TYR QB . 16504 1
141 . 1 1 21 21 TYR HB3 H 1 3.134 0.020 . . . . . . 21 TYR QB . 16504 1
142 . 1 1 21 21 TYR HD1 H 1 7.127 0.020 . . . . . . 21 TYR QD . 16504 1
143 . 1 1 21 21 TYR HD2 H 1 7.127 0.020 . . . . . . 21 TYR QD . 16504 1
144 . 1 1 21 21 TYR HE1 H 1 6.830 0.020 . . . . . . 21 TYR QE . 16504 1
145 . 1 1 21 21 TYR HE2 H 1 6.830 0.020 . . . . . . 21 TYR QE . 16504 1
146 . 1 1 22 22 ALA H H 1 8.204 0.020 . . . . . . 22 ALA H . 16504 1
147 . 1 1 22 22 ALA HA H 1 3.809 0.020 . . . . . . 22 ALA HA . 16504 1
148 . 1 1 22 22 ALA HB1 H 1 1.667 0.020 . . . . . . 22 ALA QB . 16504 1
149 . 1 1 22 22 ALA HB2 H 1 1.667 0.020 . . . . . . 22 ALA QB . 16504 1
150 . 1 1 22 22 ALA HB3 H 1 1.667 0.020 . . . . . . 22 ALA QB . 16504 1
151 . 1 1 23 23 LEU H H 1 8.510 0.020 . . . . . . 23 LEU H . 16504 1
152 . 1 1 23 23 LEU HA H 1 4.108 0.020 . . . . . . 23 LEU HA . 16504 1
153 . 1 1 23 23 LEU HB2 H 1 1.950 0.020 . . . . . . 23 LEU HB2 . 16504 1
154 . 1 1 23 23 LEU HB3 H 1 1.667 0.020 . . . . . . 23 LEU HB3 . 16504 1
155 . 1 1 23 23 LEU HD11 H 1 0.900 0.020 . . . . . . 23 LEU QD1 . 16504 1
156 . 1 1 23 23 LEU HD12 H 1 0.900 0.020 . . . . . . 23 LEU QD1 . 16504 1
157 . 1 1 23 23 LEU HD13 H 1 0.900 0.020 . . . . . . 23 LEU QD1 . 16504 1
158 . 1 1 23 23 LEU HD21 H 1 0.963 0.020 . . . . . . 23 LEU QD2 . 16504 1
159 . 1 1 23 23 LEU HD22 H 1 0.963 0.020 . . . . . . 23 LEU QD2 . 16504 1
160 . 1 1 23 23 LEU HD23 H 1 0.963 0.020 . . . . . . 23 LEU QD2 . 16504 1
161 . 1 1 23 23 LEU HG H 1 1.595 0.020 . . . . . . 23 LEU HG . 16504 1
162 . 1 1 24 24 ARG H H 1 8.698 0.020 . . . . . . 24 ARG H . 16504 1
163 . 1 1 24 24 ARG HA H 1 4.098 0.020 . . . . . . 24 ARG HA . 16504 1
164 . 1 1 24 24 ARG HB2 H 1 1.927 0.020 . . . . . . 24 ARG QB . 16504 1
165 . 1 1 24 24 ARG HB3 H 1 1.927 0.020 . . . . . . 24 ARG QB . 16504 1
166 . 1 1 24 24 ARG HD2 H 1 3.118 0.020 . . . . . . 24 ARG QD . 16504 1
167 . 1 1 24 24 ARG HD3 H 1 3.118 0.020 . . . . . . 24 ARG QD . 16504 1
168 . 1 1 24 24 ARG HG2 H 1 1.686 0.020 . . . . . . 24 ARG QG . 16504 1
169 . 1 1 24 24 ARG HG3 H 1 1.686 0.020 . . . . . . 24 ARG QG . 16504 1
170 . 1 1 25 25 SER H H 1 8.136 0.020 . . . . . . 25 SER H . 16504 1
171 . 1 1 25 25 SER HA H 1 4.148 0.020 . . . . . . 25 SER HA . 16504 1
172 . 1 1 25 25 SER HB2 H 1 3.794 0.020 . . . . . . 25 SER HB2 . 16504 1
173 . 1 1 25 25 SER HB3 H 1 3.976 0.020 . . . . . . 25 SER HB3 . 16504 1
174 . 1 1 26 26 LYS H H 1 7.916 0.020 . . . . . . 26 LYS H . 16504 1
175 . 1 1 26 26 LYS HA H 1 4.099 0.020 . . . . . . 26 LYS HA . 16504 1
176 . 1 1 26 26 LYS HB2 H 1 2.014 0.020 . . . . . . 26 LYS QB . 16504 1
177 . 1 1 26 26 LYS HB3 H 1 2.014 0.020 . . . . . . 26 LYS QB . 16504 1
178 . 1 1 26 26 LYS HD2 H 1 1.642 0.020 . . . . . . 26 LYS HD2 . 16504 1
179 . 1 1 26 26 LYS HD3 H 1 1.728 0.020 . . . . . . 26 LYS HD3 . 16504 1
180 . 1 1 26 26 LYS HE2 H 1 2.944 0.020 . . . . . . 26 LYS QE . 16504 1
181 . 1 1 26 26 LYS HE3 H 1 2.944 0.020 . . . . . . 26 LYS QE . 16504 1
182 . 1 1 26 26 LYS HG2 H 1 1.485 0.020 . . . . . . 26 LYS HG2 . 16504 1
183 . 1 1 26 26 LYS HG3 H 1 1.342 0.020 . . . . . . 26 LYS HG3 . 16504 1
184 . 1 1 27 27 ASP H H 1 8.263 0.020 . . . . . . 27 ASP H . 16504 1
185 . 1 1 27 27 ASP HA H 1 4.560 0.020 . . . . . . 27 ASP HA . 16504 1
186 . 1 1 27 27 ASP HB2 H 1 2.954 0.020 . . . . . . 27 ASP HB2 . 16504 1
187 . 1 1 27 27 ASP HB3 H 1 3.058 0.020 . . . . . . 27 ASP HB3 . 16504 1
188 . 1 1 28 28 LEU H H 1 8.328 0.020 . . . . . . 28 LEU H . 16504 1
189 . 1 1 28 28 LEU HA H 1 4.191 0.020 . . . . . . 28 LEU HA . 16504 1
190 . 1 1 28 28 LEU HB2 H 1 1.825 0.020 . . . . . . 28 LEU HB2 . 16504 1
191 . 1 1 28 28 LEU HB3 H 1 1.655 0.020 . . . . . . 28 LEU HB3 . 16504 1
192 . 1 1 28 28 LEU HD11 H 1 0.919 0.020 . . . . . . 28 LEU QQD . 16504 1
193 . 1 1 28 28 LEU HD12 H 1 0.919 0.020 . . . . . . 28 LEU QQD . 16504 1
194 . 1 1 28 28 LEU HD13 H 1 0.919 0.020 . . . . . . 28 LEU QQD . 16504 1
195 . 1 1 28 28 LEU HD21 H 1 0.919 0.020 . . . . . . 28 LEU QQD . 16504 1
196 . 1 1 28 28 LEU HD22 H 1 0.919 0.020 . . . . . . 28 LEU QQD . 16504 1
197 . 1 1 28 28 LEU HD23 H 1 0.919 0.020 . . . . . . 28 LEU QQD . 16504 1
198 . 1 1 28 28 LEU HG H 1 1.505 0.020 . . . . . . 28 LEU HG . 16504 1
199 . 1 1 29 29 ARG H H 1 8.122 0.020 . . . . . . 29 ARG H . 16504 1
200 . 1 1 29 29 ARG HA H 1 4.124 0.020 . . . . . . 29 ARG HA . 16504 1
201 . 1 1 29 29 ARG HB2 H 1 1.927 0.020 . . . . . . 29 ARG HB2 . 16504 1
202 . 1 1 29 29 ARG HB3 H 1 1.978 0.020 . . . . . . 29 ARG HB3 . 16504 1
203 . 1 1 29 29 ARG HD2 H 1 3.373 0.020 . . . . . . 29 ARG HD2 . 16504 1
204 . 1 1 29 29 ARG HD3 H 1 3.413 0.020 . . . . . . 29 ARG HD3 . 16504 1
205 . 1 1 29 29 ARG HG2 H 1 1.661 0.020 . . . . . . 29 ARG QG . 16504 1
206 . 1 1 29 29 ARG HG3 H 1 1.661 0.020 . . . . . . 29 ARG QG . 16504 1
207 . 1 1 30 30 HIS H H 1 8.150 0.020 . . . . . . 30 HIS H . 16504 1
208 . 1 1 30 30 HIS HA H 1 4.458 0.020 . . . . . . 30 HIS HA . 16504 1
209 . 1 1 30 30 HIS HB2 H 1 3.389 0.020 . . . . . . 30 HIS HB2 . 16504 1
210 . 1 1 30 30 HIS HB3 H 1 3.440 0.020 . . . . . . 30 HIS HB3 . 16504 1
211 . 1 1 30 30 HIS HD2 H 1 7.359 0.020 . . . . . . 30 HIS HD2 . 16504 1
212 . 1 1 31 31 ALA H H 1 8.277 0.020 . . . . . . 31 ALA H . 16504 1
213 . 1 1 31 31 ALA HA H 1 4.142 0.020 . . . . . . 31 ALA HA . 16504 1
214 . 1 1 31 31 ALA HB1 H 1 1.503 0.020 . . . . . . 31 ALA QB . 16504 1
215 . 1 1 31 31 ALA HB2 H 1 1.503 0.020 . . . . . . 31 ALA QB . 16504 1
216 . 1 1 31 31 ALA HB3 H 1 1.503 0.020 . . . . . . 31 ALA QB . 16504 1
217 . 1 1 32 32 PHE H H 1 8.417 0.020 . . . . . . 32 PHE H . 16504 1
218 . 1 1 32 32 PHE HA H 1 4.489 0.020 . . . . . . 32 PHE HA . 16504 1
219 . 1 1 32 32 PHE HB2 H 1 3.221 0.020 . . . . . . 32 PHE HB2 . 16504 1
220 . 1 1 32 32 PHE HB3 H 1 3.269 0.020 . . . . . . 32 PHE HB3 . 16504 1
221 . 1 1 32 32 PHE HD1 H 1 7.288 0.020 . . . . . . 32 PHE QD . 16504 1
222 . 1 1 32 32 PHE HD2 H 1 7.288 0.020 . . . . . . 32 PHE QD . 16504 1
223 . 1 1 33 33 ARG H H 1 8.077 0.020 . . . . . . 33 ARG H . 16504 1
224 . 1 1 33 33 ARG HA H 1 4.219 0.020 . . . . . . 33 ARG HA . 16504 1
225 . 1 1 33 33 ARG HB2 H 1 1.971 0.020 . . . . . . 33 ARG QB . 16504 1
226 . 1 1 33 33 ARG HB3 H 1 1.971 0.020 . . . . . . 33 ARG QB . 16504 1
227 . 1 1 33 33 ARG HG2 H 1 1.832 0.020 . . . . . . 33 ARG HG2 . 16504 1
228 . 1 1 33 33 ARG HG3 H 1 1.779 0.020 . . . . . . 33 ARG HG3 . 16504 1
229 . 1 1 34 34 SER H H 1 7.893 0.020 . . . . . . 34 SER H . 16504 1
230 . 1 1 34 34 SER HA H 1 4.384 0.020 . . . . . . 34 SER HA . 16504 1
231 . 1 1 34 34 SER HB2 H 1 3.879 0.020 . . . . . . 34 SER HB2 . 16504 1
232 . 1 1 34 34 SER HB3 H 1 3.981 0.020 . . . . . . 34 SER HB3 . 16504 1
233 . 1 1 35 35 MET H H 1 7.799 0.020 . . . . . . 35 MET H . 16504 1
234 . 1 1 35 35 MET HA H 1 4.309 0.020 . . . . . . 35 MET HA . 16504 1
235 . 1 1 35 35 MET HB2 H 1 1.886 0.020 . . . . . . 35 MET HB2 . 16504 1
236 . 1 1 35 35 MET HB3 H 1 1.781 0.020 . . . . . . 35 MET HB3 . 16504 1
237 . 1 1 35 35 MET HG2 H 1 2.364 0.020 . . . . . . 35 MET HG2 . 16504 1
238 . 1 1 35 35 MET HG3 H 1 2.472 0.020 . . . . . . 35 MET HG3 . 16504 1
239 . 1 1 36 36 PHE H H 1 7.743 0.020 . . . . . . 36 PHE H . 16504 1
240 . 1 1 36 36 PHE HA H 1 4.927 0.020 . . . . . . 36 PHE HA . 16504 1
241 . 1 1 36 36 PHE HB2 H 1 2.873 0.020 . . . . . . 36 PHE HB2 . 16504 1
242 . 1 1 36 36 PHE HB3 H 1 3.117 0.020 . . . . . . 36 PHE HB3 . 16504 1
243 . 1 1 36 36 PHE HD1 H 1 7.221 0.020 . . . . . . 36 PHE QD . 16504 1
244 . 1 1 36 36 PHE HD2 H 1 7.221 0.020 . . . . . . 36 PHE QD . 16504 1
245 . 1 1 37 37 PRO HA H 1 4.517 0.020 . . . . . . 37 PRO HA . 16504 1
246 . 1 1 37 37 PRO HB2 H 1 2.343 0.020 . . . . . . 37 PRO QB . 16504 1
247 . 1 1 37 37 PRO HB3 H 1 2.343 0.020 . . . . . . 37 PRO QB . 16504 1
248 . 1 1 37 37 PRO HD2 H 1 3.580 0.020 . . . . . . 37 PRO HD2 . 16504 1
249 . 1 1 37 37 PRO HD3 H 1 3.717 0.020 . . . . . . 37 PRO HD3 . 16504 1
250 . 1 1 37 37 PRO HG2 H 1 2.038 0.020 . . . . . . 37 PRO QG . 16504 1
251 . 1 1 37 37 PRO HG3 H 1 2.038 0.020 . . . . . . 37 PRO QG . 16504 1
252 . 1 1 38 38 SER H H 1 8.097 0.020 . . . . . . 38 SER H . 16504 1
253 . 1 1 38 38 SER HA H 1 4.531 0.020 . . . . . . 38 SER HA . 16504 1
254 . 1 1 38 38 SER HB2 H 1 3.914 0.020 . . . . . . 38 SER HB2 . 16504 1
255 . 1 1 38 38 SER HB3 H 1 3.982 0.020 . . . . . . 38 SER HB3 . 16504 1
256 . 1 1 39 39 ALA H H 1 8.217 0.020 . . . . . . 39 ALA H . 16504 1
257 . 1 1 39 39 ALA HA H 1 4.265 0.020 . . . . . . 39 ALA HA . 16504 1
258 . 1 1 39 39 ALA HB1 H 1 1.367 0.020 . . . . . . 39 ALA QB . 16504 1
259 . 1 1 39 39 ALA HB2 H 1 1.367 0.020 . . . . . . 39 ALA QB . 16504 1
260 . 1 1 39 39 ALA HB3 H 1 1.367 0.020 . . . . . . 39 ALA QB . 16504 1
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