data_7123 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7123 _Entry.Title ; 1H Chemical shifts assignment of BR2, a toxin extracted from the venom of thespider Brachypelma runahui ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-05-19 _Entry.Accession_date 2006-05-19 _Entry.Last_release_date 2007-11-21 _Entry.Original_release_date 2007-11-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 cedric BERNARD . . . 7123 2 Herve DARBON . . . 7123 3 Gerardo CORZO . . . 7123 4 Lourival POSSANI . D. . 7123 5 Alejandro ALAGON . C. . 7123 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7123 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 251 7123 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 . . 2007-11-21 2006-05-19 original author . 7123 stop_ save_ ############### # Citations # ############### save_citation1 _Citation.Sf_category citations _Citation.Sf_framecode citation1 _Citation.Entry_ID 7123 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title '1H chemical shifts assignment of BR2, a toxin isolated from the venom of the spider Brachypelma runahui' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 cedric BERNARD . . . 7123 1 2 Herve DARBON . . . 7123 1 3 Gerardo CORZO . . . 7123 1 4 Lourival POSSANI . D. . 7123 1 5 Alejandro ALAGON . C. . 7123 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7123 _Assembly.ID 1 _Assembly.Name BR2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _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 BR2 1 $BR2 . . yes native no no . . . 7123 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide SING . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . 7123 1 2 disulfide SING . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . 7123 1 3 disulfide SING . 1 . 1 CYS 25 25 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . 7123 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BR2 _Entity.Sf_category entity _Entity.Sf_framecode BR2 _Entity.Entry_ID 7123 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BR2 _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 ; IFECVFSCDIKKEGKPCKPK GEKKCTGGWRCKIKLCLKI ; _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 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 2015-01-28 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 2KGH . "Solution Structure Of Brachyperma Ruhnaui Toxin 2" . . . . . 100.00 39 100.00 100.00 1.21e-16 . . . . 7123 1 2 no SP P85497 . "RecName: Full=U1-theraphotoxin-Ba1a; Short=U1-TRTX-Ba1a; AltName: Full=Venom peptide 1 [Brachypelma ruhnaui]" . . . . . 100.00 39 97.44 97.44 6.34e-16 . . . . 7123 1 3 no SP P85504 . "RecName: Full=U1-theraphotoxin-Ba1b; Short=U1-TRTX-Ba1b; AltName: Full=Venom peptide 2 [Brachypelma ruhnaui]" . . . . . 100.00 39 100.00 100.00 1.21e-16 . . . . 7123 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 1 ILE . 7123 1 2 2 PHE . 7123 1 3 3 GLU . 7123 1 4 4 CYS . 7123 1 5 5 VAL . 7123 1 6 6 PHE . 7123 1 7 7 SER . 7123 1 8 8 CYS . 7123 1 9 9 ASP . 7123 1 10 10 ILE . 7123 1 11 11 LYS . 7123 1 12 12 LYS . 7123 1 13 13 GLU . 7123 1 14 14 GLY . 7123 1 15 15 LYS . 7123 1 16 16 PRO . 7123 1 17 17 CYS . 7123 1 18 18 LYS . 7123 1 19 19 PRO . 7123 1 20 20 LYS . 7123 1 21 21 GLY . 7123 1 22 22 GLU . 7123 1 23 23 LYS . 7123 1 24 24 LYS . 7123 1 25 25 CYS . 7123 1 26 26 THR . 7123 1 27 27 GLY . 7123 1 28 28 GLY . 7123 1 29 29 TRP . 7123 1 30 30 ARG . 7123 1 31 31 CYS . 7123 1 32 32 LYS . 7123 1 33 33 ILE . 7123 1 34 34 LYS . 7123 1 35 35 LEU . 7123 1 36 36 CYS . 7123 1 37 37 LEU . 7123 1 38 38 LYS . 7123 1 39 39 ILE . 7123 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 . ILE 1 1 7123 1 . PHE 2 2 7123 1 . GLU 3 3 7123 1 . CYS 4 4 7123 1 . VAL 5 5 7123 1 . PHE 6 6 7123 1 . SER 7 7 7123 1 . CYS 8 8 7123 1 . ASP 9 9 7123 1 . ILE 10 10 7123 1 . LYS 11 11 7123 1 . LYS 12 12 7123 1 . GLU 13 13 7123 1 . GLY 14 14 7123 1 . LYS 15 15 7123 1 . PRO 16 16 7123 1 . CYS 17 17 7123 1 . LYS 18 18 7123 1 . PRO 19 19 7123 1 . LYS 20 20 7123 1 . GLY 21 21 7123 1 . GLU 22 22 7123 1 . LYS 23 23 7123 1 . LYS 24 24 7123 1 . CYS 25 25 7123 1 . THR 26 26 7123 1 . GLY 27 27 7123 1 . GLY 28 28 7123 1 . TRP 29 29 7123 1 . ARG 30 30 7123 1 . CYS 31 31 7123 1 . LYS 32 32 7123 1 . ILE 33 33 7123 1 . LYS 34 34 7123 1 . LEU 35 35 7123 1 . CYS 36 36 7123 1 . LEU 37 37 7123 1 . LYS 38 38 7123 1 . ILE 39 39 7123 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 7123 _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 $BR2 . . . no . 'Brachypelma runahui' . . Eukaryota Metazoa Brachypelma runahui . . . . . . . . . . . . . . . . . . . . . 7123 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 7123 _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 $BR2 . 'Purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7123 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7123 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 BR2 . . . 1 $BR2 . . 1 . . mM . . . . 7123 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7123 _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 3.5 . pH 7123 1 temperature 300 0.1 K 7123 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500Mhz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500Mhz _NMR_spectrometer.Entry_ID 7123 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AMX AVANCE' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7123 _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-TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500Mhz . . . . . . . . . . . . . . . . 7123 1 2 2D-COSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500Mhz . . . . . . . . . . . . . . . . 7123 1 3 2D-NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500Mhz . . . . . . . . . . . . . . . . 7123 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7123 _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 0.0 internal direct 1.0 . . . 1 $citation1 . . 1 $citation1 7123 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7123 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 isotropic 7123 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 ILE HA H 1 3.727 0.000 . 1 . . . . 1 ILE HA . 7123 1 2 . 1 1 1 1 ILE HB H 1 1.877 0.000 . 1 . . . . 1 ILE HB . 7123 1 3 . 1 1 1 1 ILE HG12 H 1 0.882 0.000 . 2 . . . . 1 ILE HG12 . 7123 1 4 . 1 1 1 1 ILE HG13 H 1 0.833 0.000 . 2 . . . . 1 ILE HG13 . 7123 1 5 . 1 1 1 1 ILE HD11 H 1 1.107 0.000 . 1 . . . . 1 ILE HD1 . 7123 1 6 . 1 1 1 1 ILE HD12 H 1 1.107 0.000 . 1 . . . . 1 ILE HD1 . 7123 1 7 . 1 1 1 1 ILE HD13 H 1 1.107 0.000 . 1 . . . . 1 ILE HD1 . 7123 1 8 . 1 1 2 2 PHE H H 1 8.493 0.000 . 1 . . . . 2 PHE H . 7123 1 9 . 1 1 2 2 PHE HA H 1 4.624 0.000 . 1 . . . . 2 PHE HA . 7123 1 10 . 1 1 2 2 PHE HB2 H 1 2.902 0.000 . 2 . . . . 2 PHE HB2 . 7123 1 11 . 1 1 2 2 PHE HB3 H 1 2.791 0.000 . 2 . . . . 2 PHE HB3 . 7123 1 12 . 1 1 2 2 PHE HD1 H 1 7.157 0.000 . 1 . . . . 2 PHE HD . 7123 1 13 . 1 1 2 2 PHE HD2 H 1 7.157 0.000 . 1 . . . . 2 PHE HD . 7123 1 14 . 1 1 3 3 GLU H H 1 8.374 0.000 . 1 . . . . 3 GLU H . 7123 1 15 . 1 1 3 3 GLU HA H 1 4.441 0.000 . 1 . . . . 3 GLU HA . 7123 1 16 . 1 1 3 3 GLU HB2 H 1 1.919 0.000 . 2 . . . . 3 GLU HB2 . 7123 1 17 . 1 1 3 3 GLU HB3 H 1 1.796 0.000 . 2 . . . . 3 GLU HB3 . 7123 1 18 . 1 1 3 3 GLU HG2 H 1 2.291 0.000 . 1 . . . . 3 GLU HG2 . 7123 1 19 . 1 1 3 3 GLU HG3 H 1 2.291 0.000 . 1 . . . . 3 GLU HG3 . 7123 1 20 . 1 1 4 4 CYS H H 1 8.481 0.000 . 1 . . . . 4 CYS H . 7123 1 21 . 1 1 4 4 CYS HA H 1 4.718 0.000 . 1 . . . . 4 CYS HA . 7123 1 22 . 1 1 4 4 CYS HB2 H 1 2.400 0.000 . 1 . . . . 4 CYS HB2 . 7123 1 23 . 1 1 4 4 CYS HB3 H 1 2.400 0.000 . 1 . . . . 4 CYS HB3 . 7123 1 24 . 1 1 5 5 VAL H H 1 8.501 0.000 . 1 . . . . 5 VAL H . 7123 1 25 . 1 1 5 5 VAL HA H 1 4.190 0.000 . 1 . . . . 5 VAL HA . 7123 1 26 . 1 1 5 5 VAL HB H 1 2.167 0.000 . 1 . . . . 5 VAL HB . 7123 1 27 . 1 1 5 5 VAL HG11 H 1 0.727 0.000 . 2 . . . . 5 VAL HG1 . 7123 1 28 . 1 1 5 5 VAL HG12 H 1 0.727 0.000 . 2 . . . . 5 VAL HG1 . 7123 1 29 . 1 1 5 5 VAL HG13 H 1 0.727 0.000 . 2 . . . . 5 VAL HG1 . 7123 1 30 . 1 1 5 5 VAL HG21 H 1 0.915 0.000 . 2 . . . . 5 VAL HG2 . 7123 1 31 . 1 1 5 5 VAL HG22 H 1 0.915 0.000 . 2 . . . . 5 VAL HG2 . 7123 1 32 . 1 1 5 5 VAL HG23 H 1 0.915 0.000 . 2 . . . . 5 VAL HG2 . 7123 1 33 . 1 1 6 6 PHE H H 1 8.607 0.000 . 1 . . . . 6 PHE H . 7123 1 34 . 1 1 6 6 PHE HA H 1 4.533 0.000 . 1 . . . . 6 PHE HA . 7123 1 35 . 1 1 6 6 PHE HB2 H 1 3.110 0.000 . 2 . . . . 6 PHE HB2 . 7123 1 36 . 1 1 6 6 PHE HB3 H 1 3.031 0.000 . 2 . . . . 6 PHE HB3 . 7123 1 37 . 1 1 6 6 PHE HD1 H 1 7.191 0.000 . 1 . . . . 6 PHE HD . 7123 1 38 . 1 1 6 6 PHE HD2 H 1 7.191 0.000 . 1 . . . . 6 PHE HD . 7123 1 39 . 1 1 6 6 PHE HE1 H 1 7.268 0.000 . 1 . . . . 6 PHE HE . 7123 1 40 . 1 1 6 6 PHE HE2 H 1 7.268 0.000 . 1 . . . . 6 PHE HE . 7123 1 41 . 1 1 7 7 SER H H 1 7.608 0.000 . 1 . . . . 7 SER H . 7123 1 42 . 1 1 7 7 SER HA H 1 4.449 0.000 . 1 . . . . 7 SER HA . 7123 1 43 . 1 1 7 7 SER HB2 H 1 3.697 0.000 . 1 . . . . 7 SER HB2 . 7123 1 44 . 1 1 7 7 SER HB3 H 1 3.697 0.000 . 1 . . . . 7 SER HB3 . 7123 1 45 . 1 1 8 8 CYS H H 1 8.891 0.000 . 1 . . . . 8 CYS H . 7123 1 46 . 1 1 8 8 CYS HA H 1 4.452 0.000 . 1 . . . . 8 CYS HA . 7123 1 47 . 1 1 8 8 CYS HB2 H 1 2.863 0.000 . 2 . . . . 8 CYS HB2 . 7123 1 48 . 1 1 8 8 CYS HB3 H 1 2.179 0.000 . 2 . . . . 8 CYS HB3 . 7123 1 49 . 1 1 9 9 ASP H H 1 6.958 0.000 . 1 . . . . 9 ASP H . 7123 1 50 . 1 1 9 9 ASP HA H 1 4.224 0.000 . 1 . . . . 9 ASP HA . 7123 1 51 . 1 1 9 9 ASP HB2 H 1 3.020 0.000 . 2 . . . . 9 ASP HB2 . 7123 1 52 . 1 1 9 9 ASP HB3 H 1 2.970 0.000 . 2 . . . . 9 ASP HB3 . 7123 1 53 . 1 1 10 10 ILE H H 1 8.912 0.000 . 1 . . . . 10 ILE H . 7123 1 54 . 1 1 10 10 ILE HA H 1 4.005 0.000 . 1 . . . . 10 ILE HA . 7123 1 55 . 1 1 10 10 ILE HB H 1 1.805 0.000 . 1 . . . . 10 ILE HB . 7123 1 56 . 1 1 10 10 ILE HG12 H 1 0.899 0.000 . 1 . . . . 10 ILE HG12 . 7123 1 57 . 1 1 10 10 ILE HG13 H 1 0.899 0.000 . 1 . . . . 10 ILE HG13 . 7123 1 58 . 1 1 10 10 ILE HG21 H 1 0.892 0.000 . 1 . . . . 10 ILE HG2 . 7123 1 59 . 1 1 10 10 ILE HG22 H 1 0.892 0.000 . 1 . . . . 10 ILE HG2 . 7123 1 60 . 1 1 10 10 ILE HG23 H 1 0.892 0.000 . 1 . . . . 10 ILE HG2 . 7123 1 61 . 1 1 11 11 LYS H H 1 7.941 0.000 . 1 . . . . 11 LYS H . 7123 1 62 . 1 1 11 11 LYS HA H 1 4.151 0.000 . 1 . . . . 11 LYS HA . 7123 1 63 . 1 1 11 11 LYS HB2 H 1 1.858 0.000 . 1 . . . . 11 LYS HB2 . 7123 1 64 . 1 1 11 11 LYS HB3 H 1 1.858 0.000 . 1 . . . . 11 LYS HB3 . 7123 1 65 . 1 1 11 11 LYS HG2 H 1 1.463 0.000 . 2 . . . . 11 LYS HG2 . 7123 1 66 . 1 1 11 11 LYS HG3 H 1 1.380 0.000 . 2 . . . . 11 LYS HG3 . 7123 1 67 . 1 1 11 11 LYS HD2 H 1 1.623 0.000 . 1 . . . . 11 LYS HD2 . 7123 1 68 . 1 1 11 11 LYS HD3 H 1 1.623 0.000 . 1 . . . . 11 LYS HD3 . 7123 1 69 . 1 1 11 11 LYS HE2 H 1 2.922 0.000 . 1 . . . . 11 LYS HE2 . 7123 1 70 . 1 1 11 11 LYS HE3 H 1 2.922 0.000 . 1 . . . . 11 LYS HE3 . 7123 1 71 . 1 1 12 12 LYS H H 1 7.803 0.000 . 1 . . . . 12 LYS H . 7123 1 72 . 1 1 12 12 LYS HA H 1 4.306 0.000 . 1 . . . . 12 LYS HA . 7123 1 73 . 1 1 12 12 LYS HB2 H 1 2.279 0.000 . 1 . . . . 12 LYS HB2 . 7123 1 74 . 1 1 12 12 LYS HB3 H 1 2.279 0.000 . 1 . . . . 12 LYS HB3 . 7123 1 75 . 1 1 12 12 LYS HG2 H 1 1.511 0.000 . 2 . . . . 12 LYS HG2 . 7123 1 76 . 1 1 12 12 LYS HG3 H 1 1.376 0.000 . 2 . . . . 12 LYS HG3 . 7123 1 77 . 1 1 12 12 LYS HE2 H 1 2.909 0.000 . 1 . . . . 12 LYS HE2 . 7123 1 78 . 1 1 12 12 LYS HE3 H 1 2.909 0.000 . 1 . . . . 12 LYS HE3 . 7123 1 79 . 1 1 13 13 GLU H H 1 7.175 0.000 . 1 . . . . 13 GLU H . 7123 1 80 . 1 1 13 13 GLU HA H 1 3.835 0.000 . 1 . . . . 13 GLU HA . 7123 1 81 . 1 1 13 13 GLU HB2 H 1 2.401 0.000 . 1 . . . . 13 GLU HB2 . 7123 1 82 . 1 1 13 13 GLU HB3 H 1 2.401 0.000 . 1 . . . . 13 GLU HB3 . 7123 1 83 . 1 1 13 13 GLU HG2 H 1 1.853 0.000 . 1 . . . . 13 GLU HG2 . 7123 1 84 . 1 1 13 13 GLU HG3 H 1 1.853 0.000 . 1 . . . . 13 GLU HG3 . 7123 1 85 . 1 1 14 14 GLY H H 1 9.150 0.000 . 1 . . . . 14 GLY H . 7123 1 86 . 1 1 14 14 GLY HA2 H 1 4.267 0.000 . 2 . . . . 14 GLY HA2 . 7123 1 87 . 1 1 14 14 GLY HA3 H 1 3.638 0.000 . 2 . . . . 14 GLY HA3 . 7123 1 88 . 1 1 15 15 LYS H H 1 8.103 0.000 . 1 . . . . 15 LYS H . 7123 1 89 . 1 1 15 15 LYS HA H 1 4.566 0.000 . 1 . . . . 15 LYS HA . 7123 1 90 . 1 1 15 15 LYS HB2 H 1 1.900 0.000 . 2 . . . . 15 LYS HB2 . 7123 1 91 . 1 1 15 15 LYS HB3 H 1 1.777 0.000 . 2 . . . . 15 LYS HB3 . 7123 1 92 . 1 1 15 15 LYS HG2 H 1 1.293 0.000 . 1 . . . . 15 LYS HG2 . 7123 1 93 . 1 1 15 15 LYS HG3 H 1 1.293 0.000 . 1 . . . . 15 LYS HG3 . 7123 1 94 . 1 1 16 16 PRO HA H 1 4.986 0.000 . 1 . . . . 16 PRO HA . 7123 1 95 . 1 1 16 16 PRO HB2 H 1 2.192 0.000 . 2 . . . . 16 PRO HB2 . 7123 1 96 . 1 1 16 16 PRO HB3 H 1 2.133 0.000 . 2 . . . . 16 PRO HB3 . 7123 1 97 . 1 1 16 16 PRO HG2 H 1 1.783 0.000 . 1 . . . . 16 PRO HG2 . 7123 1 98 . 1 1 16 16 PRO HG3 H 1 1.783 0.000 . 1 . . . . 16 PRO HG3 . 7123 1 99 . 1 1 16 16 PRO HD2 H 1 3.929 0.000 . 2 . . . . 16 PRO HD2 . 7123 1 100 . 1 1 16 16 PRO HD3 H 1 3.704 0.000 . 2 . . . . 16 PRO HD3 . 7123 1 101 . 1 1 17 17 CYS H H 1 8.219 0.000 . 1 . . . . 17 CYS H . 7123 1 102 . 1 1 17 17 CYS HA H 1 5.046 0.000 . 1 . . . . 17 CYS HA . 7123 1 103 . 1 1 17 17 CYS HB2 H 1 2.926 0.000 . 1 . . . . 17 CYS HB2 . 7123 1 104 . 1 1 17 17 CYS HB3 H 1 2.926 0.000 . 1 . . . . 17 CYS HB3 . 7123 1 105 . 1 1 18 18 LYS H H 1 8.025 0.000 . 1 . . . . 18 LYS H . 7123 1 106 . 1 1 18 18 LYS HA H 1 4.578 0.000 . 1 . . . . 18 LYS HA . 7123 1 107 . 1 1 18 18 LYS HB2 H 1 1.606 0.000 . 1 . . . . 18 LYS HB2 . 7123 1 108 . 1 1 18 18 LYS HB3 H 1 1.606 0.000 . 1 . . . . 18 LYS HB3 . 7123 1 109 . 1 1 18 18 LYS HG2 H 1 1.310 0.000 . 2 . . . . 18 LYS HG2 . 7123 1 110 . 1 1 18 18 LYS HG3 H 1 1.092 0.000 . 2 . . . . 18 LYS HG3 . 7123 1 111 . 1 1 18 18 LYS HD2 H 1 1.234 0.000 . 1 . . . . 18 LYS HD2 . 7123 1 112 . 1 1 18 18 LYS HD3 H 1 1.234 0.000 . 1 . . . . 18 LYS HD3 . 7123 1 113 . 1 1 18 18 LYS HE2 H 1 2.613 0.000 . 1 . . . . 18 LYS HE2 . 7123 1 114 . 1 1 18 18 LYS HE3 H 1 2.613 0.000 . 1 . . . . 18 LYS HE3 . 7123 1 115 . 1 1 19 19 PRO HA H 1 4.023 0.000 . 1 . . . . 19 PRO HA . 7123 1 116 . 1 1 19 19 PRO HB2 H 1 1.254 0.000 . 2 . . . . 19 PRO HB2 . 7123 1 117 . 1 1 19 19 PRO HB3 H 1 1.156 0.000 . 2 . . . . 19 PRO HB3 . 7123 1 118 . 1 1 19 19 PRO HG2 H 1 0.538 0.000 . 2 . . . . 19 PRO HG2 . 7123 1 119 . 1 1 19 19 PRO HG3 H 1 -0.089 0.000 . 2 . . . . 19 PRO HG3 . 7123 1 120 . 1 1 19 19 PRO HD2 H 1 2.823 0.000 . 1 . . . . 19 PRO HD2 . 7123 1 121 . 1 1 19 19 PRO HD3 H 1 2.823 0.000 . 1 . . . . 19 PRO HD3 . 7123 1 122 . 1 1 20 20 LYS H H 1 8.169 0.000 . 1 . . . . 20 LYS H . 7123 1 123 . 1 1 20 20 LYS HA H 1 3.834 0.000 . 1 . . . . 20 LYS HA . 7123 1 124 . 1 1 20 20 LYS HB2 H 1 1.672 0.000 . 2 . . . . 20 LYS HB2 . 7123 1 125 . 1 1 20 20 LYS HB3 H 1 1.586 0.000 . 2 . . . . 20 LYS HB3 . 7123 1 126 . 1 1 20 20 LYS HG2 H 1 1.250 0.000 . 1 . . . . 20 LYS HG2 . 7123 1 127 . 1 1 20 20 LYS HG3 H 1 1.250 0.000 . 1 . . . . 20 LYS HG3 . 7123 1 128 . 1 1 20 20 LYS HD2 H 1 1.146 0.000 . 1 . . . . 20 LYS HD2 . 7123 1 129 . 1 1 20 20 LYS HD3 H 1 1.146 0.000 . 1 . . . . 20 LYS HD3 . 7123 1 130 . 1 1 21 21 GLY H H 1 8.562 0.000 . 1 . . . . 21 GLY H . 7123 1 131 . 1 1 21 21 GLY HA2 H 1 3.972 0.000 . 2 . . . . 21 GLY HA2 . 7123 1 132 . 1 1 21 21 GLY HA3 H 1 3.593 0.000 . 2 . . . . 21 GLY HA3 . 7123 1 133 . 1 1 22 22 GLU H H 1 7.364 0.000 . 1 . . . . 22 GLU H . 7123 1 134 . 1 1 22 22 GLU HA H 1 4.401 0.000 . 1 . . . . 22 GLU HA . 7123 1 135 . 1 1 22 22 GLU HB2 H 1 2.087 0.000 . 2 . . . . 22 GLU HB2 . 7123 1 136 . 1 1 22 22 GLU HB3 H 1 1.936 0.000 . 2 . . . . 22 GLU HB3 . 7123 1 137 . 1 1 22 22 GLU HG2 H 1 1.489 0.000 . 1 . . . . 22 GLU HG2 . 7123 1 138 . 1 1 22 22 GLU HG3 H 1 1.489 0.000 . 1 . . . . 22 GLU HG3 . 7123 1 139 . 1 1 23 23 LYS H H 1 8.547 0.000 . 1 . . . . 23 LYS H . 7123 1 140 . 1 1 23 23 LYS HA H 1 4.159 0.000 . 1 . . . . 23 LYS HA . 7123 1 141 . 1 1 23 23 LYS HB2 H 1 1.644 0.000 . 1 . . . . 23 LYS HB2 . 7123 1 142 . 1 1 23 23 LYS HB3 H 1 1.644 0.000 . 1 . . . . 23 LYS HB3 . 7123 1 143 . 1 1 23 23 LYS HG2 H 1 1.789 0.000 . 2 . . . . 23 LYS HG2 . 7123 1 144 . 1 1 23 23 LYS HG3 H 1 1.559 0.000 . 2 . . . . 23 LYS HG3 . 7123 1 145 . 1 1 23 23 LYS HD2 H 1 1.400 0.000 . 2 . . . . 23 LYS HD2 . 7123 1 146 . 1 1 23 23 LYS HD3 H 1 1.300 0.000 . 2 . . . . 23 LYS HD3 . 7123 1 147 . 1 1 24 24 LYS H H 1 7.851 0.000 . 1 . . . . 24 LYS H . 7123 1 148 . 1 1 24 24 LYS HA H 1 4.419 0.000 . 1 . . . . 24 LYS HA . 7123 1 149 . 1 1 24 24 LYS HB2 H 1 1.656 0.000 . 1 . . . . 24 LYS HB2 . 7123 1 150 . 1 1 24 24 LYS HB3 H 1 1.656 0.000 . 1 . . . . 24 LYS HB3 . 7123 1 151 . 1 1 24 24 LYS HG2 H 1 1.268 0.000 . 1 . . . . 24 LYS HG2 . 7123 1 152 . 1 1 24 24 LYS HG3 H 1 1.268 0.000 . 1 . . . . 24 LYS HG3 . 7123 1 153 . 1 1 24 24 LYS HD2 H 1 1.571 0.000 . 1 . . . . 24 LYS HD2 . 7123 1 154 . 1 1 24 24 LYS HD3 H 1 1.571 0.000 . 1 . . . . 24 LYS HD3 . 7123 1 155 . 1 1 25 25 CYS H H 1 8.915 0.000 . 1 . . . . 25 CYS H . 7123 1 156 . 1 1 25 25 CYS HA H 1 4.615 0.000 . 1 . . . . 25 CYS HA . 7123 1 157 . 1 1 25 25 CYS HB2 H 1 3.123 0.000 . 2 . . . . 25 CYS HB2 . 7123 1 158 . 1 1 25 25 CYS HB3 H 1 2.865 0.000 . 2 . . . . 25 CYS HB3 . 7123 1 159 . 1 1 26 26 THR H H 1 8.453 0.000 . 1 . . . . 26 THR H . 7123 1 160 . 1 1 26 26 THR HA H 1 4.431 0.000 . 1 . . . . 26 THR HA . 7123 1 161 . 1 1 26 26 THR HG21 H 1 1.177 0.000 . 1 . . . . 26 THR HG2 . 7123 1 162 . 1 1 26 26 THR HG22 H 1 1.177 0.000 . 1 . . . . 26 THR HG2 . 7123 1 163 . 1 1 26 26 THR HG23 H 1 1.177 0.000 . 1 . . . . 26 THR HG2 . 7123 1 164 . 1 1 27 27 GLY H H 1 8.437 0.000 . 1 . . . . 27 GLY H . 7123 1 165 . 1 1 27 27 GLY HA2 H 1 3.675 0.000 . 2 . . . . 27 GLY HA2 . 7123 1 166 . 1 1 27 27 GLY HA3 H 1 3.317 0.000 . 2 . . . . 27 GLY HA3 . 7123 1 167 . 1 1 28 28 GLY H H 1 8.407 0.000 . 1 . . . . 28 GLY H . 7123 1 168 . 1 1 28 28 GLY HA2 H 1 3.826 0.000 . 2 . . . . 28 GLY HA2 . 7123 1 169 . 1 1 28 28 GLY HA3 H 1 3.592 0.000 . 2 . . . . 28 GLY HA3 . 7123 1 170 . 1 1 29 29 TRP H H 1 7.815 0.000 . 1 . . . . 29 TRP H . 7123 1 171 . 1 1 29 29 TRP HA H 1 5.024 0.000 . 1 . . . . 29 TRP HA . 7123 1 172 . 1 1 29 29 TRP HB2 H 1 3.178 0.000 . 2 . . . . 29 TRP HB2 . 7123 1 173 . 1 1 29 29 TRP HB3 H 1 3.030 0.000 . 2 . . . . 29 TRP HB3 . 7123 1 174 . 1 1 29 29 TRP HD1 H 1 6.874 0.000 . 1 . . . . 29 TRP HD1 . 7123 1 175 . 1 1 29 29 TRP HE1 H 1 9.995 0.000 . 1 . . . . 29 TRP HE1 . 7123 1 176 . 1 1 29 29 TRP HE3 H 1 7.249 0.000 . 1 . . . . 29 TRP HE3 . 7123 1 177 . 1 1 29 29 TRP HZ2 H 1 7.094 0.000 . 1 . . . . 29 TRP HZ2 . 7123 1 178 . 1 1 29 29 TRP HZ3 H 1 7.094 0.000 . 1 . . . . 29 TRP HZ3 . 7123 1 179 . 1 1 29 29 TRP HH2 H 1 7.348 0.000 . 1 . . . . 29 TRP HH2 . 7123 1 180 . 1 1 30 30 ARG H H 1 9.163 0.000 . 1 . . . . 30 ARG H . 7123 1 181 . 1 1 30 30 ARG HA H 1 5.147 0.000 . 1 . . . . 30 ARG HA . 7123 1 182 . 1 1 30 30 ARG HB2 H 1 1.461 0.000 . 2 . . . . 30 ARG HB2 . 7123 1 183 . 1 1 30 30 ARG HB3 H 1 1.290 0.000 . 2 . . . . 30 ARG HB3 . 7123 1 184 . 1 1 30 30 ARG HG2 H 1 1.395 0.000 . 2 . . . . 30 ARG HG2 . 7123 1 185 . 1 1 30 30 ARG HG3 H 1 1.188 0.000 . 2 . . . . 30 ARG HG3 . 7123 1 186 . 1 1 30 30 ARG HD2 H 1 3.092 0.000 . 2 . . . . 30 ARG HD2 . 7123 1 187 . 1 1 30 30 ARG HD3 H 1 2.905 0.000 . 2 . . . . 30 ARG HD3 . 7123 1 188 . 1 1 30 30 ARG HE H 1 7.167 0.000 . 1 . . . . 30 ARG HE . 7123 1 189 . 1 1 31 31 CYS H H 1 8.475 0.000 . 1 . . . . 31 CYS H . 7123 1 190 . 1 1 31 31 CYS HA H 1 5.014 0.000 . 1 . . . . 31 CYS HA . 7123 1 191 . 1 1 31 31 CYS HB2 H 1 2.970 0.000 . 1 . . . . 31 CYS HB2 . 7123 1 192 . 1 1 31 31 CYS HB3 H 1 2.970 0.000 . 1 . . . . 31 CYS HB3 . 7123 1 193 . 1 1 32 32 LYS H H 1 9.613 0.000 . 1 . . . . 32 LYS H . 7123 1 194 . 1 1 32 32 LYS HA H 1 4.500 0.000 . 1 . . . . 32 LYS HA . 7123 1 195 . 1 1 32 32 LYS HB2 H 1 1.790 0.000 . 1 . . . . 32 LYS HB2 . 7123 1 196 . 1 1 32 32 LYS HB3 H 1 1.790 0.000 . 1 . . . . 32 LYS HB3 . 7123 1 197 . 1 1 32 32 LYS HG2 H 1 1.562 0.000 . 1 . . . . 32 LYS HG2 . 7123 1 198 . 1 1 32 32 LYS HG3 H 1 1.562 0.000 . 1 . . . . 32 LYS HG3 . 7123 1 199 . 1 1 32 32 LYS HD2 H 1 1.281 0.000 . 1 . . . . 32 LYS HD2 . 7123 1 200 . 1 1 32 32 LYS HD3 H 1 1.281 0.000 . 1 . . . . 32 LYS HD3 . 7123 1 201 . 1 1 33 33 ILE H H 1 7.832 0.000 . 1 . . . . 33 ILE H . 7123 1 202 . 1 1 33 33 ILE HA H 1 3.975 0.000 . 1 . . . . 33 ILE HA . 7123 1 203 . 1 1 33 33 ILE HB H 1 1.702 0.000 . 1 . . . . 33 ILE HB . 7123 1 204 . 1 1 33 33 ILE HG12 H 1 0.904 0.000 . 1 . . . . 33 ILE HG12 . 7123 1 205 . 1 1 33 33 ILE HG13 H 1 0.904 0.000 . 1 . . . . 33 ILE HG13 . 7123 1 206 . 1 1 33 33 ILE HD11 H 1 1.357 0.000 . 1 . . . . 33 ILE HD1 . 7123 1 207 . 1 1 33 33 ILE HD12 H 1 1.357 0.000 . 1 . . . . 33 ILE HD1 . 7123 1 208 . 1 1 33 33 ILE HD13 H 1 1.357 0.000 . 1 . . . . 33 ILE HD1 . 7123 1 209 . 1 1 34 34 LYS H H 1 9.070 0.000 . 1 . . . . 34 LYS H . 7123 1 210 . 1 1 34 34 LYS HA H 1 2.959 0.000 . 1 . . . . 34 LYS HA . 7123 1 211 . 1 1 34 34 LYS HB2 H 1 2.268 0.000 . 1 . . . . 34 LYS HB2 . 7123 1 212 . 1 1 34 34 LYS HB3 H 1 2.268 0.000 . 1 . . . . 34 LYS HB3 . 7123 1 213 . 1 1 34 34 LYS HG2 H 1 0.909 0.000 . 1 . . . . 34 LYS HG2 . 7123 1 214 . 1 1 34 34 LYS HG3 H 1 0.909 0.000 . 1 . . . . 34 LYS HG3 . 7123 1 215 . 1 1 34 34 LYS HD2 H 1 1.004 0.000 . 1 . . . . 34 LYS HD2 . 7123 1 216 . 1 1 34 34 LYS HD3 H 1 1.004 0.000 . 1 . . . . 34 LYS HD3 . 7123 1 217 . 1 1 35 35 LEU H H 1 7.912 0.000 . 1 . . . . 35 LEU H . 7123 1 218 . 1 1 35 35 LEU HA H 1 4.507 0.000 . 1 . . . . 35 LEU HA . 7123 1 219 . 1 1 35 35 LEU HB2 H 1 1.773 0.000 . 2 . . . . 35 LEU HB2 . 7123 1 220 . 1 1 35 35 LEU HB3 H 1 1.554 0.000 . 2 . . . . 35 LEU HB3 . 7123 1 221 . 1 1 35 35 LEU HG H 1 1.256 0.000 . 1 . . . . 35 LEU HG . 7123 1 222 . 1 1 35 35 LEU HD11 H 1 0.910 0.000 . 2 . . . . 35 LEU HD1 . 7123 1 223 . 1 1 35 35 LEU HD12 H 1 0.910 0.000 . 2 . . . . 35 LEU HD1 . 7123 1 224 . 1 1 35 35 LEU HD13 H 1 0.910 0.000 . 2 . . . . 35 LEU HD1 . 7123 1 225 . 1 1 35 35 LEU HD21 H 1 0.792 0.000 . 2 . . . . 35 LEU HD2 . 7123 1 226 . 1 1 35 35 LEU HD22 H 1 0.792 0.000 . 2 . . . . 35 LEU HD2 . 7123 1 227 . 1 1 35 35 LEU HD23 H 1 0.792 0.000 . 2 . . . . 35 LEU HD2 . 7123 1 228 . 1 1 36 36 CYS H H 1 8.629 0.000 . 1 . . . . 36 CYS H . 7123 1 229 . 1 1 36 36 CYS HA H 1 4.892 0.000 . 1 . . . . 36 CYS HA . 7123 1 230 . 1 1 36 36 CYS HB2 H 1 2.840 0.000 . 2 . . . . 36 CYS HB2 . 7123 1 231 . 1 1 36 36 CYS HB3 H 1 2.695 0.000 . 2 . . . . 36 CYS HB3 . 7123 1 232 . 1 1 37 37 LEU H H 1 8.077 0.000 . 1 . . . . 37 LEU H . 7123 1 233 . 1 1 37 37 LEU HA H 1 4.946 0.000 . 1 . . . . 37 LEU HA . 7123 1 234 . 1 1 37 37 LEU HB2 H 1 1.460 0.000 . 1 . . . . 37 LEU HB2 . 7123 1 235 . 1 1 37 37 LEU HB3 H 1 1.460 0.000 . 1 . . . . 37 LEU HB3 . 7123 1 236 . 1 1 38 38 LYS H H 1 8.007 0.000 . 1 . . . . 38 LYS H . 7123 1 237 . 1 1 38 38 LYS HA H 1 3.456 0.000 . 1 . . . . 38 LYS HA . 7123 1 238 . 1 1 38 38 LYS HB2 H 1 1.138 0.000 . 2 . . . . 38 LYS HB2 . 7123 1 239 . 1 1 38 38 LYS HB3 H 1 1.066 0.000 . 2 . . . . 38 LYS HB3 . 7123 1 240 . 1 1 38 38 LYS HG2 H 1 0.713 0.000 . 2 . . . . 38 LYS HG2 . 7123 1 241 . 1 1 38 38 LYS HG3 H 1 0.212 0.000 . 2 . . . . 38 LYS HG3 . 7123 1 242 . 1 1 38 38 LYS HD2 H 1 0.306 0.000 . 1 . . . . 38 LYS HD2 . 7123 1 243 . 1 1 38 38 LYS HD3 H 1 0.306 0.000 . 1 . . . . 38 LYS HD3 . 7123 1 244 . 1 1 39 39 ILE H H 1 7.787 0.000 . 1 . . . . 39 ILE H . 7123 1 245 . 1 1 39 39 ILE HA H 1 4.014 0.000 . 1 . . . . 39 ILE HA . 7123 1 246 . 1 1 39 39 ILE HB H 1 1.735 0.000 . 1 . . . . 39 ILE HB . 7123 1 247 . 1 1 39 39 ILE HG12 H 1 0.717 0.000 . 1 . . . . 39 ILE HG12 . 7123 1 248 . 1 1 39 39 ILE HG13 H 1 0.717 0.000 . 1 . . . . 39 ILE HG13 . 7123 1 249 . 1 1 39 39 ILE HG21 H 1 0.955 0.000 . 1 . . . . 39 ILE HG2 . 7123 1 250 . 1 1 39 39 ILE HG22 H 1 0.955 0.000 . 1 . . . . 39 ILE HG2 . 7123 1 251 . 1 1 39 39 ILE HG23 H 1 0.955 0.000 . 1 . . . . 39 ILE HG2 . 7123 1 stop_ save_