data_5149 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5149 _Entry.Title ; NMR Structure of the Second Intracellular Loop of the alpha2A adrenergic receptor: evidence for a Novel Cytoplasmic Helix ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-09-13 _Entry.Accession_date 2001-09-13 _Entry.Last_release_date 2002-04-09 _Entry.Original_release_date 2002-04-09 _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 Duane Chung . A. . 5149 2 Erik Zuiderweg . R.P. . 5149 3 Carol Fowler . B. . 5149 4 Orkun Soyer . S. . 5149 5 Henry Mosberg . I. . 5149 6 Richard Neubig . R. . 5149 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5149 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 241 5149 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-04-09 2001-09-13 original author . 5149 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5143 'wild type T3-I2 peptide' 5149 BMRB 5144 'rhodopsin T3-I2-T4 peptide' 5149 BMRB 5150 'T3-I2-T4 peptide' 5149 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5149 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11888275 _Citation.Full_citation . _Citation.Title ; NMR Structure of the Second Intracellular Loop of the alpha2A adrenergic receptor: evidence for a Novel Cytoplasmic Helix ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 11 _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 3596 _Citation.Page_last 3604 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Duane Chung . A. . 5149 1 2 Erik Zuiderweg . R.P. . 5149 1 3 Carol Fowler . B. . 5149 1 4 Orkun Soyer . S. . 5149 1 5 Henry Mosberg . I. . 5149 1 6 Richard Neubig . R. . 5149 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_D130I_mutant_T3-I2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_D130I_mutant_T3-I2 _Assembly.Entry_ID 5149 _Assembly.ID 1 _Assembly.Name 'D130I mutant T3-I2(D130I) peptide' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _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 5149 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 'D130I mutant T3-I2(D130I) peptide' 1 $T3-I2(D130I) . . . native . . . . . 5149 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1HLL . . . . . . 5149 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'D130I mutant T3-I2(D130I)' abbreviation 5149 1 'D130I mutant T3-I2(D130I) peptide' system 5149 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_T3-I2(D130I) _Entity.Sf_category entity _Entity.Sf_framecode T3-I2(D130I) _Entity.Entry_ID 5149 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'D130I mutant T3-I2(D130I) peptide' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TSSIVHLCAISLIRYWSITQ AIEYNLKRTPRR ; _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 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1HO9 . "Best 20 Nmr Conformers Of D130i Mutant T3-I2, A 32 Residue Peptide From The Alpha 2a Adrenergic Receptor" . . . . . 96.88 32 100.00 100.00 2.27e-12 . . . . 5149 1 2 no PDB 1HOD . "Nmr Structure Of D130i Mutant T3-I2, A 32 Residue Peptide From The Alpha 2a Adrenergic Receptor" . . . . . 96.88 32 100.00 100.00 2.27e-12 . . . . 5149 1 3 no GB AFJ06726 . "adrenergic receptor alpha 2a, partial [Taeniopygia guttata]" . . . . . 59.38 235 100.00 100.00 4.81e-04 . . . . 5149 1 4 no REF XP_004332099 . "PREDICTED: alpha-2A adrenergic receptor-like, partial [Tursiops truncatus]" . . . . . 59.38 78 100.00 100.00 3.40e-04 . . . . 5149 1 5 no REF XP_010176361 . "PREDICTED: LOW QUALITY PROTEIN: alpha-2A adrenergic receptor-like, partial [Caprimulgus carolinensis]" . . . . . 59.38 394 100.00 100.00 2.06e-03 . . . . 5149 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'D130I mutant T3-I2(D130I)' abbreviation 5149 1 'D130I mutant T3-I2(D130I) peptide' common 5149 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 1 118 THR . 5149 1 2 119 SER . 5149 1 3 120 SER . 5149 1 4 121 ILE . 5149 1 5 122 VAL . 5149 1 6 123 HIS . 5149 1 7 124 LEU . 5149 1 8 125 CYS . 5149 1 9 126 ALA . 5149 1 10 127 ILE . 5149 1 11 128 SER . 5149 1 12 129 LEU . 5149 1 13 130 ILE . 5149 1 14 131 ARG . 5149 1 15 132 TYR . 5149 1 16 133 TRP . 5149 1 17 134 SER . 5149 1 18 135 ILE . 5149 1 19 136 THR . 5149 1 20 137 GLN . 5149 1 21 138 ALA . 5149 1 22 139 ILE . 5149 1 23 140 GLU . 5149 1 24 141 TYR . 5149 1 25 142 ASN . 5149 1 26 143 LEU . 5149 1 27 144 LYS . 5149 1 28 145 ARG . 5149 1 29 146 THR . 5149 1 30 147 PRO . 5149 1 31 148 ARG . 5149 1 32 149 ARG . 5149 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 5149 1 . SER 2 2 5149 1 . SER 3 3 5149 1 . ILE 4 4 5149 1 . VAL 5 5 5149 1 . HIS 6 6 5149 1 . LEU 7 7 5149 1 . CYS 8 8 5149 1 . ALA 9 9 5149 1 . ILE 10 10 5149 1 . SER 11 11 5149 1 . LEU 12 12 5149 1 . ILE 13 13 5149 1 . ARG 14 14 5149 1 . TYR 15 15 5149 1 . TRP 16 16 5149 1 . SER 17 17 5149 1 . ILE 18 18 5149 1 . THR 19 19 5149 1 . GLN 20 20 5149 1 . ALA 21 21 5149 1 . ILE 22 22 5149 1 . GLU 23 23 5149 1 . TYR 24 24 5149 1 . ASN 25 25 5149 1 . LEU 26 26 5149 1 . LYS 27 27 5149 1 . ARG 28 28 5149 1 . THR 29 29 5149 1 . PRO 30 30 5149 1 . ARG 31 31 5149 1 . ARG 32 32 5149 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 5149 _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 $T3-I2(D130I) . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5149 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 5149 _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 $T3-I2(D130I) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5149 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5149 _Sample.ID 1 _Sample.Type micelles _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'D130I mutant T3-I2(D130I) peptide' . . . 1 $T3-I2(D130I) . . 0.9 . . mM . . . . 5149 1 2 dodecyphosphocholine . . . . . . . 460 . . mM . . . . 5149 1 3 NaCl . . . . . . . 50 . . mM . . . . 5149 1 4 NaH2PO4 . . . . . . . 10 . . mM . . . . 5149 1 5 H2O . . . . . . . 90 . . % . . . . 5149 1 6 D2O . . . . . . . 10 . . % . . . . 5149 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond-1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond-1 _Sample_condition_list.Entry_ID 5149 _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 4.5 0.2 na 5149 1 temperature 303 1 K 5149 1 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 5149 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5149 _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 INOVA . 800 . . . 5149 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 5149 _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 '1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5149 1 2 '1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5149 1 3 '1H-1H COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5149 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 5149 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-1H 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 5149 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-1H 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 5149 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H-1H 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 . _NMR_spec_expt.NMR_spectrometer_label . _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_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5149 _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 0.00 internal direct 1.000000000 internal cylindrical parallel . . . . . . 5149 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5149 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond-1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '1H-1H NOESY' 1 $sample_1 . 5149 1 2 '1H-1H TOCSY' 1 $sample_1 . 5149 1 3 '1H-1H COSY' 1 $sample_1 . 5149 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 H H 1 8.34 0.02 . 1 . . . . . . . . 5149 1 2 . 1 1 1 1 THR HA H 1 4.15 0.02 . 1 . . . . . . . . 5149 1 3 . 1 1 1 1 THR HB H 1 4.25 0.02 . 1 . . . . . . . . 5149 1 4 . 1 1 1 1 THR HG21 H 1 1.27 0.02 . 1 . . . . . . . . 5149 1 5 . 1 1 1 1 THR HG22 H 1 1.27 0.02 . 1 . . . . . . . . 5149 1 6 . 1 1 1 1 THR HG23 H 1 1.27 0.02 . 1 . . . . . . . . 5149 1 7 . 1 1 2 2 SER H H 1 8.73 0.02 . 1 . . . . . . . . 5149 1 8 . 1 1 2 2 SER HA H 1 4.33 0.02 . 1 . . . . . . . . 5149 1 9 . 1 1 2 2 SER HB2 H 1 4.00 0.02 . 2 . . . . . . . . 5149 1 10 . 1 1 2 2 SER HB3 H 1 3.94 0.02 . 2 . . . . . . . . 5149 1 11 . 1 1 3 3 SER H H 1 8.28 0.02 . 1 . . . . . . . . 5149 1 12 . 1 1 3 3 SER HA H 1 4.52 0.02 . 1 . . . . . . . . 5149 1 13 . 1 1 3 3 SER HB2 H 1 4.10 0.02 . 2 . . . . . . . . 5149 1 14 . 1 1 3 3 SER HB3 H 1 3.97 0.02 . 2 . . . . . . . . 5149 1 15 . 1 1 4 4 ILE H H 1 8.38 0.02 . 1 . . . . . . . . 5149 1 16 . 1 1 4 4 ILE HA H 1 3.98 0.02 . 1 . . . . . . . . 5149 1 17 . 1 1 4 4 ILE HB H 1 2.09 0.02 . 1 . . . . . . . . 5149 1 18 . 1 1 4 4 ILE HG21 H 1 1.00 0.02 . 1 . . . . . . . . 5149 1 19 . 1 1 4 4 ILE HG22 H 1 1.00 0.02 . 1 . . . . . . . . 5149 1 20 . 1 1 4 4 ILE HG23 H 1 1.00 0.02 . 1 . . . . . . . . 5149 1 21 . 1 1 4 4 ILE HG12 H 1 1.71 0.02 . 2 . . . . . . . . 5149 1 22 . 1 1 4 4 ILE HG13 H 1 1.33 0.02 . 2 . . . . . . . . 5149 1 23 . 1 1 4 4 ILE HD11 H 1 0.96 0.02 . 1 . . . . . . . . 5149 1 24 . 1 1 4 4 ILE HD12 H 1 0.96 0.02 . 1 . . . . . . . . 5149 1 25 . 1 1 4 4 ILE HD13 H 1 0.96 0.02 . 1 . . . . . . . . 5149 1 26 . 1 1 5 5 VAL H H 1 8.22 0.02 . 1 . . . . . . . . 5149 1 27 . 1 1 5 5 VAL HA H 1 3.64 0.02 . 1 . . . . . . . . 5149 1 28 . 1 1 5 5 VAL HB H 1 2.20 0.02 . 1 . . . . . . . . 5149 1 29 . 1 1 5 5 VAL HG11 H 1 1.11 0.02 . 2 . . . . . . . . 5149 1 30 . 1 1 5 5 VAL HG12 H 1 1.11 0.02 . 2 . . . . . . . . 5149 1 31 . 1 1 5 5 VAL HG13 H 1 1.11 0.02 . 2 . . . . . . . . 5149 1 32 . 1 1 5 5 VAL HG21 H 1 1.01 0.02 . 2 . . . . . . . . 5149 1 33 . 1 1 5 5 VAL HG22 H 1 1.01 0.02 . 2 . . . . . . . . 5149 1 34 . 1 1 5 5 VAL HG23 H 1 1.01 0.02 . 2 . . . . . . . . 5149 1 35 . 1 1 6 6 HIS H H 1 8.13 0.02 . 1 . . . . . . . . 5149 1 36 . 1 1 6 6 HIS HA H 1 4.40 0.02 . 1 . . . . . . . . 5149 1 37 . 1 1 6 6 HIS HB2 H 1 3.44 0.02 . 2 . . . . . . . . 5149 1 38 . 1 1 6 6 HIS HB3 H 1 3.42 0.02 . 2 . . . . . . . . 5149 1 39 . 1 1 6 6 HIS HD2 H 1 7.31 0.02 . 1 . . . . . . . . 5149 1 40 . 1 1 7 7 LEU H H 1 8.15 0.02 . 1 . . . . . . . . 5149 1 41 . 1 1 7 7 LEU HA H 1 4.16 0.02 . 1 . . . . . . . . 5149 1 42 . 1 1 7 7 LEU HB2 H 1 1.97 0.02 . 1 . . . . . . . . 5149 1 43 . 1 1 7 7 LEU HB3 H 1 1.97 0.02 . 1 . . . . . . . . 5149 1 44 . 1 1 7 7 LEU HG H 1 1.83 0.02 . 1 . . . . . . . . 5149 1 45 . 1 1 7 7 LEU HD11 H 1 1.00 0.02 . 2 . . . . . . . . 5149 1 46 . 1 1 7 7 LEU HD12 H 1 1.00 0.02 . 2 . . . . . . . . 5149 1 47 . 1 1 7 7 LEU HD13 H 1 1.00 0.02 . 2 . . . . . . . . 5149 1 48 . 1 1 7 7 LEU HD21 H 1 0.99 0.02 . 2 . . . . . . . . 5149 1 49 . 1 1 7 7 LEU HD22 H 1 0.99 0.02 . 2 . . . . . . . . 5149 1 50 . 1 1 7 7 LEU HD23 H 1 0.99 0.02 . 2 . . . . . . . . 5149 1 51 . 1 1 8 8 CYS H H 1 8.43 0.02 . 1 . . . . . . . . 5149 1 52 . 1 1 8 8 CYS HA H 1 4.16 0.02 . 1 . . . . . . . . 5149 1 53 . 1 1 8 8 CYS HB2 H 1 3.21 0.02 . 2 . . . . . . . . 5149 1 54 . 1 1 8 8 CYS HB3 H 1 2.72 0.02 . 2 . . . . . . . . 5149 1 55 . 1 1 9 9 ALA H H 1 8.36 0.02 . 1 . . . . . . . . 5149 1 56 . 1 1 9 9 ALA HA H 1 4.05 0.02 . 1 . . . . . . . . 5149 1 57 . 1 1 9 9 ALA HB1 H 1 1.54 0.02 . 1 . . . . . . . . 5149 1 58 . 1 1 9 9 ALA HB2 H 1 1.54 0.02 . 1 . . . . . . . . 5149 1 59 . 1 1 9 9 ALA HB3 H 1 1.54 0.02 . 1 . . . . . . . . 5149 1 60 . 1 1 10 10 ILE H H 1 8.05 0.02 . 1 . . . . . . . . 5149 1 61 . 1 1 10 10 ILE HA H 1 3.94 0.02 . 1 . . . . . . . . 5149 1 62 . 1 1 10 10 ILE HB H 1 2.00 0.02 . 1 . . . . . . . . 5149 1 63 . 1 1 10 10 ILE HG21 H 1 0.93 0.02 . 1 . . . . . . . . 5149 1 64 . 1 1 10 10 ILE HG22 H 1 0.93 0.02 . 1 . . . . . . . . 5149 1 65 . 1 1 10 10 ILE HG23 H 1 0.93 0.02 . 1 . . . . . . . . 5149 1 66 . 1 1 10 10 ILE HG12 H 1 1.53 0.02 . 2 . . . . . . . . 5149 1 67 . 1 1 10 10 ILE HG13 H 1 1.35 0.02 . 2 . . . . . . . . 5149 1 68 . 1 1 10 10 ILE HD11 H 1 0.85 0.02 . 1 . . . . . . . . 5149 1 69 . 1 1 10 10 ILE HD12 H 1 0.85 0.02 . 1 . . . . . . . . 5149 1 70 . 1 1 10 10 ILE HD13 H 1 0.85 0.02 . 1 . . . . . . . . 5149 1 71 . 1 1 11 11 SER H H 1 7.87 0.02 . 1 . . . . . . . . 5149 1 72 . 1 1 11 11 SER HA H 1 4.33 0.02 . 1 . . . . . . . . 5149 1 73 . 1 1 11 11 SER HB2 H 1 4.11 0.02 . 2 . . . . . . . . 5149 1 74 . 1 1 11 11 SER HB3 H 1 3.90 0.02 . 2 . . . . . . . . 5149 1 75 . 1 1 12 12 LEU H H 1 8.18 0.02 . 1 . . . . . . . . 5149 1 76 . 1 1 12 12 LEU HA H 1 4.24 0.02 . 1 . . . . . . . . 5149 1 77 . 1 1 12 12 LEU HB2 H 1 1.94 0.02 . 2 . . . . . . . . 5149 1 78 . 1 1 12 12 LEU HB3 H 1 1.90 0.02 . 2 . . . . . . . . 5149 1 79 . 1 1 12 12 LEU HG H 1 1.69 0.02 . 1 . . . . . . . . 5149 1 80 . 1 1 12 12 LEU HD11 H 1 0.95 0.02 . 2 . . . . . . . . 5149 1 81 . 1 1 12 12 LEU HD12 H 1 0.95 0.02 . 2 . . . . . . . . 5149 1 82 . 1 1 12 12 LEU HD13 H 1 0.95 0.02 . 2 . . . . . . . . 5149 1 83 . 1 1 12 12 LEU HD21 H 1 0.93 0.02 . 2 . . . . . . . . 5149 1 84 . 1 1 12 12 LEU HD22 H 1 0.93 0.02 . 2 . . . . . . . . 5149 1 85 . 1 1 12 12 LEU HD23 H 1 0.93 0.02 . 2 . . . . . . . . 5149 1 86 . 1 1 13 13 ILE H H 1 7.84 0.02 . 1 . . . . . . . . 5149 1 87 . 1 1 13 13 ILE HA H 1 3.90 0.02 . 1 . . . . . . . . 5149 1 88 . 1 1 13 13 ILE HB H 1 2.02 0.02 . 1 . . . . . . . . 5149 1 89 . 1 1 13 13 ILE HG21 H 1 1.00 0.02 . 1 . . . . . . . . 5149 1 90 . 1 1 13 13 ILE HG22 H 1 1.00 0.02 . 1 . . . . . . . . 5149 1 91 . 1 1 13 13 ILE HG23 H 1 1.00 0.02 . 1 . . . . . . . . 5149 1 92 . 1 1 13 13 ILE HG12 H 1 1.75 0.02 . 2 . . . . . . . . 5149 1 93 . 1 1 13 13 ILE HG13 H 1 1.25 0.02 . 2 . . . . . . . . 5149 1 94 . 1 1 13 13 ILE HD11 H 1 0.90 0.02 . 1 . . . . . . . . 5149 1 95 . 1 1 13 13 ILE HD12 H 1 0.90 0.02 . 1 . . . . . . . . 5149 1 96 . 1 1 13 13 ILE HD13 H 1 0.90 0.02 . 1 . . . . . . . . 5149 1 97 . 1 1 14 14 ARG H H 1 7.96 0.02 . 1 . . . . . . . . 5149 1 98 . 1 1 14 14 ARG HA H 1 4.15 0.02 . 1 . . . . . . . . 5149 1 99 . 1 1 14 14 ARG HB2 H 1 1.86 0.02 . 2 . . . . . . . . 5149 1 100 . 1 1 14 14 ARG HB3 H 1 1.76 0.02 . 2 . . . . . . . . 5149 1 101 . 1 1 14 14 ARG HG2 H 1 1.55 0.02 . 2 . . . . . . . . 5149 1 102 . 1 1 14 14 ARG HG3 H 1 1.41 0.02 . 2 . . . . . . . . 5149 1 103 . 1 1 14 14 ARG HD2 H 1 3.15 0.02 . 1 . . . . . . . . 5149 1 104 . 1 1 14 14 ARG HD3 H 1 3.15 0.02 . 1 . . . . . . . . 5149 1 105 . 1 1 14 14 ARG HH11 H 1 7.35 0.02 . 1 . . . . . . . . 5149 1 106 . 1 1 14 14 ARG HH12 H 1 7.35 0.02 . 1 . . . . . . . . 5149 1 107 . 1 1 15 15 TYR H H 1 8.16 0.02 . 1 . . . . . . . . 5149 1 108 . 1 1 15 15 TYR HA H 1 4.59 0.02 . 1 . . . . . . . . 5149 1 109 . 1 1 15 15 TYR HB2 H 1 3.26 0.02 . 2 . . . . . . . . 5149 1 110 . 1 1 15 15 TYR HB3 H 1 3.01 0.02 . 2 . . . . . . . . 5149 1 111 . 1 1 15 15 TYR HD1 H 1 7.09 0.02 . 1 . . . . . . . . 5149 1 112 . 1 1 15 15 TYR HD2 H 1 7.09 0.02 . 1 . . . . . . . . 5149 1 113 . 1 1 15 15 TYR HE1 H 1 6.82 0.02 . 1 . . . . . . . . 5149 1 114 . 1 1 15 15 TYR HE2 H 1 6.82 0.02 . 1 . . . . . . . . 5149 1 115 . 1 1 16 16 TRP H H 1 8.26 0.02 . 1 . . . . . . . . 5149 1 116 . 1 1 16 16 TRP HA H 1 4.58 0.02 . 1 . . . . . . . . 5149 1 117 . 1 1 16 16 TRP HB2 H 1 3.51 0.02 . 2 . . . . . . . . 5149 1 118 . 1 1 16 16 TRP HB3 H 1 3.46 0.02 . 2 . . . . . . . . 5149 1 119 . 1 1 16 16 TRP HD1 H 1 7.27 0.02 . 1 . . . . . . . . 5149 1 120 . 1 1 16 16 TRP HE3 H 1 7.60 0.02 . 1 . . . . . . . . 5149 1 121 . 1 1 16 16 TRP HZ3 H 1 7.01 0.02 . 1 . . . . . . . . 5149 1 122 . 1 1 16 16 TRP HZ2 H 1 7.48 0.02 . 1 . . . . . . . . 5149 1 123 . 1 1 16 16 TRP HH2 H 1 7.13 0.02 . 1 . . . . . . . . 5149 1 124 . 1 1 17 17 SER H H 1 8.43 0.02 . 1 . . . . . . . . 5149 1 125 . 1 1 17 17 SER HA H 1 4.22 0.02 . 1 . . . . . . . . 5149 1 126 . 1 1 17 17 SER HB2 H 1 4.05 0.02 . 2 . . . . . . . . 5149 1 127 . 1 1 17 17 SER HB3 H 1 3.98 0.02 . 2 . . . . . . . . 5149 1 128 . 1 1 18 18 ILE H H 1 8.07 0.02 . 1 . . . . . . . . 5149 1 129 . 1 1 18 18 ILE HA H 1 3.99 0.02 . 1 . . . . . . . . 5149 1 130 . 1 1 18 18 ILE HB H 1 2.04 0.02 . 1 . . . . . . . . 5149 1 131 . 1 1 18 18 ILE HG21 H 1 0.98 0.02 . 1 . . . . . . . . 5149 1 132 . 1 1 18 18 ILE HG22 H 1 0.98 0.02 . 1 . . . . . . . . 5149 1 133 . 1 1 18 18 ILE HG23 H 1 0.98 0.02 . 1 . . . . . . . . 5149 1 134 . 1 1 18 18 ILE HG12 H 1 1.72 0.02 . 2 . . . . . . . . 5149 1 135 . 1 1 18 18 ILE HG13 H 1 1.30 0.02 . 2 . . . . . . . . 5149 1 136 . 1 1 18 18 ILE HD11 H 1 0.94 0.02 . 1 . . . . . . . . 5149 1 137 . 1 1 18 18 ILE HD12 H 1 0.94 0.02 . 1 . . . . . . . . 5149 1 138 . 1 1 18 18 ILE HD13 H 1 0.94 0.02 . 1 . . . . . . . . 5149 1 139 . 1 1 19 19 THR H H 1 7.98 0.02 . 1 . . . . . . . . 5149 1 140 . 1 1 19 19 THR HA H 1 3.83 0.02 . 1 . . . . . . . . 5149 1 141 . 1 1 19 19 THR HB H 1 4.10 0.02 . 1 . . . . . . . . 5149 1 142 . 1 1 19 19 THR HG21 H 1 1.11 0.02 . 1 . . . . . . . . 5149 1 143 . 1 1 19 19 THR HG22 H 1 1.11 0.02 . 1 . . . . . . . . 5149 1 144 . 1 1 19 19 THR HG23 H 1 1.11 0.02 . 1 . . . . . . . . 5149 1 145 . 1 1 20 20 GLN H H 1 7.96 0.02 . 1 . . . . . . . . 5149 1 146 . 1 1 20 20 GLN HA H 1 3.96 0.02 . 1 . . . . . . . . 5149 1 147 . 1 1 20 20 GLN HB2 H 1 2.00 0.02 . 2 . . . . . . . . 5149 1 148 . 1 1 20 20 GLN HB3 H 1 1.94 0.02 . 2 . . . . . . . . 5149 1 149 . 1 1 20 20 GLN HG2 H 1 2.11 0.02 . 1 . . . . . . . . 5149 1 150 . 1 1 20 20 GLN HG3 H 1 2.11 0.02 . 1 . . . . . . . . 5149 1 151 . 1 1 21 21 ALA H H 1 7.74 0.02 . 1 . . . . . . . . 5149 1 152 . 1 1 21 21 ALA HA H 1 4.23 0.02 . 1 . . . . . . . . 5149 1 153 . 1 1 21 21 ALA HB1 H 1 1.54 0.02 . 1 . . . . . . . . 5149 1 154 . 1 1 21 21 ALA HB2 H 1 1.54 0.02 . 1 . . . . . . . . 5149 1 155 . 1 1 21 21 ALA HB3 H 1 1.54 0.02 . 1 . . . . . . . . 5149 1 156 . 1 1 22 22 ILE H H 1 8.06 0.02 . 1 . . . . . . . . 5149 1 157 . 1 1 22 22 ILE HA H 1 3.82 0.02 . 1 . . . . . . . . 5149 1 158 . 1 1 22 22 ILE HB H 1 2.01 0.02 . 1 . . . . . . . . 5149 1 159 . 1 1 22 22 ILE HG21 H 1 0.93 0.02 . 1 . . . . . . . . 5149 1 160 . 1 1 22 22 ILE HG22 H 1 0.93 0.02 . 1 . . . . . . . . 5149 1 161 . 1 1 22 22 ILE HG23 H 1 0.93 0.02 . 1 . . . . . . . . 5149 1 162 . 1 1 22 22 ILE HG12 H 1 1.83 0.02 . 2 . . . . . . . . 5149 1 163 . 1 1 22 22 ILE HG13 H 1 1.13 0.02 . 2 . . . . . . . . 5149 1 164 . 1 1 22 22 ILE HD11 H 1 0.88 0.02 . 1 . . . . . . . . 5149 1 165 . 1 1 22 22 ILE HD12 H 1 0.88 0.02 . 1 . . . . . . . . 5149 1 166 . 1 1 22 22 ILE HD13 H 1 0.88 0.02 . 1 . . . . . . . . 5149 1 167 . 1 1 23 23 GLU H H 1 8.24 0.02 . 1 . . . . . . . . 5149 1 168 . 1 1 23 23 GLU HA H 1 3.98 0.02 . 1 . . . . . . . . 5149 1 169 . 1 1 23 23 GLU HB2 H 1 2.11 0.02 . 1 . . . . . . . . 5149 1 170 . 1 1 23 23 GLU HB3 H 1 2.11 0.02 . 1 . . . . . . . . 5149 1 171 . 1 1 23 23 GLU HG2 H 1 2.46 0.02 . 2 . . . . . . . . 5149 1 172 . 1 1 23 23 GLU HG3 H 1 2.29 0.02 . 2 . . . . . . . . 5149 1 173 . 1 1 24 24 TYR H H 1 8.19 0.02 . 1 . . . . . . . . 5149 1 174 . 1 1 24 24 TYR HA H 1 4.30 0.02 . 1 . . . . . . . . 5149 1 175 . 1 1 24 24 TYR HB2 H 1 3.15 0.02 . 2 . . . . . . . . 5149 1 176 . 1 1 24 24 TYR HB3 H 1 3.10 0.02 . 2 . . . . . . . . 5149 1 177 . 1 1 24 24 TYR HD1 H 1 7.15 0.02 . 1 . . . . . . . . 5149 1 178 . 1 1 24 24 TYR HD2 H 1 7.15 0.02 . 1 . . . . . . . . 5149 1 179 . 1 1 25 25 ASN H H 1 7.96 0.02 . 1 . . . . . . . . 5149 1 180 . 1 1 25 25 ASN HA H 1 4.53 0.02 . 1 . . . . . . . . 5149 1 181 . 1 1 25 25 ASN HB2 H 1 2.82 0.02 . 2 . . . . . . . . 5149 1 182 . 1 1 25 25 ASN HB3 H 1 2.77 0.02 . 2 . . . . . . . . 5149 1 183 . 1 1 25 25 ASN HD21 H 1 7.67 0.02 . 2 . . . . . . . . 5149 1 184 . 1 1 26 26 LEU H H 1 8.09 0.02 . 1 . . . . . . . . 5149 1 185 . 1 1 26 26 LEU HA H 1 4.28 0.02 . 1 . . . . . . . . 5149 1 186 . 1 1 26 26 LEU HB2 H 1 1.84 0.02 . 1 . . . . . . . . 5149 1 187 . 1 1 26 26 LEU HB3 H 1 1.84 0.02 . 1 . . . . . . . . 5149 1 188 . 1 1 26 26 LEU HG H 1 1.63 0.02 . 1 . . . . . . . . 5149 1 189 . 1 1 26 26 LEU HD11 H 1 0.92 0.02 . 2 . . . . . . . . 5149 1 190 . 1 1 26 26 LEU HD12 H 1 0.92 0.02 . 2 . . . . . . . . 5149 1 191 . 1 1 26 26 LEU HD13 H 1 0.92 0.02 . 2 . . . . . . . . 5149 1 192 . 1 1 26 26 LEU HD21 H 1 0.91 0.02 . 2 . . . . . . . . 5149 1 193 . 1 1 26 26 LEU HD22 H 1 0.91 0.02 . 2 . . . . . . . . 5149 1 194 . 1 1 26 26 LEU HD23 H 1 0.91 0.02 . 2 . . . . . . . . 5149 1 195 . 1 1 27 27 LYS H H 1 7.81 0.02 . 1 . . . . . . . . 5149 1 196 . 1 1 27 27 LYS HA H 1 4.27 0.02 . 1 . . . . . . . . 5149 1 197 . 1 1 27 27 LYS HB2 H 1 1.89 0.02 . 2 . . . . . . . . 5149 1 198 . 1 1 27 27 LYS HB3 H 1 1.82 0.02 . 2 . . . . . . . . 5149 1 199 . 1 1 27 27 LYS HG2 H 1 1.52 0.02 . 2 . . . . . . . . 5149 1 200 . 1 1 27 27 LYS HG3 H 1 1.44 0.02 . 2 . . . . . . . . 5149 1 201 . 1 1 27 27 LYS HD2 H 1 1.70 0.02 . 1 . . . . . . . . 5149 1 202 . 1 1 27 27 LYS HD3 H 1 1.70 0.02 . 1 . . . . . . . . 5149 1 203 . 1 1 27 27 LYS HE2 H 1 2.99 0.02 . 1 . . . . . . . . 5149 1 204 . 1 1 27 27 LYS HE3 H 1 2.99 0.02 . 1 . . . . . . . . 5149 1 205 . 1 1 28 28 ARG H H 1 7.97 0.02 . 1 . . . . . . . . 5149 1 206 . 1 1 28 28 ARG HA H 1 4.36 0.02 . 1 . . . . . . . . 5149 1 207 . 1 1 28 28 ARG HB2 H 1 1.89 0.02 . 2 . . . . . . . . 5149 1 208 . 1 1 28 28 ARG HB3 H 1 1.77 0.02 . 2 . . . . . . . . 5149 1 209 . 1 1 28 28 ARG HG2 H 1 1.63 0.02 . 1 . . . . . . . . 5149 1 210 . 1 1 28 28 ARG HG3 H 1 1.63 0.02 . 1 . . . . . . . . 5149 1 211 . 1 1 28 28 ARG HD2 H 1 3.15 0.02 . 1 . . . . . . . . 5149 1 212 . 1 1 28 28 ARG HD3 H 1 3.15 0.02 . 1 . . . . . . . . 5149 1 213 . 1 1 28 28 ARG HH11 H 1 7.35 0.02 . 1 . . . . . . . . 5149 1 214 . 1 1 28 28 ARG HH12 H 1 7.35 0.02 . 1 . . . . . . . . 5149 1 215 . 1 1 29 29 THR H H 1 8.07 0.02 . 1 . . . . . . . . 5149 1 216 . 1 1 29 29 THR HA H 1 4.57 0.02 . 1 . . . . . . . . 5149 1 217 . 1 1 29 29 THR HB H 1 4.17 0.02 . 1 . . . . . . . . 5149 1 218 . 1 1 29 29 THR HG21 H 1 1.29 0.02 . 1 . . . . . . . . 5149 1 219 . 1 1 29 29 THR HG22 H 1 1.29 0.02 . 1 . . . . . . . . 5149 1 220 . 1 1 29 29 THR HG23 H 1 1.29 0.02 . 1 . . . . . . . . 5149 1 221 . 1 1 30 30 PRO HA H 1 4.47 0.02 . 1 . . . . . . . . 5149 1 222 . 1 1 30 30 PRO HB2 H 1 2.34 0.02 . 2 . . . . . . . . 5149 1 223 . 1 1 30 30 PRO HB3 H 1 1.95 0.02 . 2 . . . . . . . . 5149 1 224 . 1 1 30 30 PRO HG2 H 1 2.08 0.02 . 2 . . . . . . . . 5149 1 225 . 1 1 30 30 PRO HG3 H 1 2.03 0.02 . 2 . . . . . . . . 5149 1 226 . 1 1 30 30 PRO HD2 H 1 3.90 0.02 . 2 . . . . . . . . 5149 1 227 . 1 1 30 30 PRO HD3 H 1 3.74 0.02 . 2 . . . . . . . . 5149 1 228 . 1 1 31 31 ARG H H 1 8.42 0.02 . 1 . . . . . . . . 5149 1 229 . 1 1 31 31 ARG HA H 1 4.35 0.02 . 1 . . . . . . . . 5149 1 230 . 1 1 31 31 ARG HB2 H 1 1.92 0.02 . 2 . . . . . . . . 5149 1 231 . 1 1 31 31 ARG HB3 H 1 1.80 0.02 . 2 . . . . . . . . 5149 1 232 . 1 1 31 31 ARG HG2 H 1 1.71 0.02 . 2 . . . . . . . . 5149 1 233 . 1 1 31 31 ARG HG3 H 1 1.61 0.02 . 2 . . . . . . . . 5149 1 234 . 1 1 31 31 ARG HD2 H 1 3.24 0.02 . 1 . . . . . . . . 5149 1 235 . 1 1 31 31 ARG HD3 H 1 3.24 0.02 . 1 . . . . . . . . 5149 1 236 . 1 1 32 32 ARG H H 1 8.02 0.02 . 1 . . . . . . . . 5149 1 237 . 1 1 32 32 ARG HA H 1 4.20 0.02 . 1 . . . . . . . . 5149 1 238 . 1 1 32 32 ARG HB2 H 1 1.90 0.02 . 2 . . . . . . . . 5149 1 239 . 1 1 32 32 ARG HB3 H 1 1.75 0.02 . 2 . . . . . . . . 5149 1 240 . 1 1 32 32 ARG HG2 H 1 1.63 0.02 . 1 . . . . . . . . 5149 1 241 . 1 1 32 32 ARG HG3 H 1 1.63 0.02 . 1 . . . . . . . . 5149 1 stop_ save_