data_275 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 275 _Entry.Title ; Sequence-Specific 1H NMR Assignments and Secondary Structure in the Sea Anemone Stichodactyla helianthus Neurotoxin I ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Rasmus Fogh . H. . 275 2 Bridget Mabbutt . C. . 275 3 William Kem . R. . 275 4 Raymond Norton . S. . 275 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 275 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 313 275 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 5 . . 2010-06-10 . revision BMRB 'Complete natural source information' 275 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 275 3 . . 1996-04-13 . revision BMRB 'Link to the Protein Data Bank added' 275 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 275 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 275 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 275 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Fogh, Rasmus H., Mabbutt, Bridget C., Kem, William R., Norton, Raymond S., "Sequence-Specific 1H NMR Assignments and Secondary Structure in the Sea Anemone Stichodactyla helianthus Neurotoxin I," Biochemistry 28, 1826-1834 (1989). ; _Citation.Title ; Sequence-Specific 1H NMR Assignments and Secondary Structure in the Sea Anemone Stichodactyla helianthus Neurotoxin I ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 28 _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 1826 _Citation.Page_last 1834 _Citation.Year 1989 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Rasmus Fogh . H. . 275 1 2 Bridget Mabbutt . C. . 275 1 3 William Kem . R. . 275 1 4 Raymond Norton . S. . 275 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_neurotoxin_I _Assembly.Sf_category assembly _Assembly.Sf_framecode system_neurotoxin_I _Assembly.Entry_ID 275 _Assembly.ID 1 _Assembly.Name 'neurotoxin I' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'neurotoxin I' 1 $neurotoxin_I . . . . . . . . . 275 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 1SH1 . 'Neurotoxin I (Sh I) (Nmr, Minimized Average Structure)' . . . . 275 1 yes PDB 1SHI . 'Neurotoxin I (Shi) (Nmr, 20 Structures)' . . . . 275 1 yes PDB 2SH1 . 'Neurotoxin I (Sh I) (Nmr, 8 Structures)' . . . . 275 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'neurotoxin I' system 275 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_neurotoxin_I _Entity.Sf_category entity _Entity.Sf_framecode neurotoxin_I _Entity.Entry_ID 275 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'neurotoxin I' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can ; AACKCDDEGPDIRTAPLTGT VDLGSCNAGWEKCASYYTII ADCCRKKK ; _Entity.Polymer_seq_one_letter_code ; AACKCDDEGPDIRTAPLTGT VDLGSCNAGWEKCASYYTII ADCCRKKK ; _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 48 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 1049 . "neurotoxin I (Sh1)" . . . . . 100.00 48 100.00 100.00 4.39e-25 . . . . 275 1 2 no BMRB 276 . "neurotoxin I" . . . . . 100.00 48 100.00 100.00 4.39e-25 . . . . 275 1 3 no PDB 1SH1 . "Solution Strucutre Of Neurotoxin I From The Sea Anemone Stichodactyla Helianthus. A Nuclear Magnetic Resonance, Distance Geomet" . . . . . 100.00 48 100.00 100.00 4.39e-25 . . . . 275 1 4 no PDB 1SHI . "Refined Structure In Solution Of The Sea Anemone Neurotoxin Shi" . . . . . 100.00 49 100.00 100.00 4.48e-25 . . . . 275 1 5 no PDB 2SH1 . "Solution Structure Of Neurotoxin I From The Sea Anemone Stichodactyla Helianthus. A Nuclear Magnetic Resonance, Distance Geomet" . . . . . 100.00 48 100.00 100.00 4.39e-25 . . . . 275 1 6 no SP P19651 . "RecName: Full=Delta-stichotoxin-She1a; Short=Delta-SHTX-She1a; AltName: Full=Neurotoxin I; AltName: Full=Neurotoxin Sh I; Short" . . . . . 100.00 48 100.00 100.00 4.39e-25 . . . . 275 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'neurotoxin I' common 275 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 . ALA . 275 1 2 . ALA . 275 1 3 . CYS . 275 1 4 . LYS . 275 1 5 . CYS . 275 1 6 . ASP . 275 1 7 . ASP . 275 1 8 . GLU . 275 1 9 . GLY . 275 1 10 . PRO . 275 1 11 . ASP . 275 1 12 . ILE . 275 1 13 . ARG . 275 1 14 . THR . 275 1 15 . ALA . 275 1 16 . PRO . 275 1 17 . LEU . 275 1 18 . THR . 275 1 19 . GLY . 275 1 20 . THR . 275 1 21 . VAL . 275 1 22 . ASP . 275 1 23 . LEU . 275 1 24 . GLY . 275 1 25 . SER . 275 1 26 . CYS . 275 1 27 . ASN . 275 1 28 . ALA . 275 1 29 . GLY . 275 1 30 . TRP . 275 1 31 . GLU . 275 1 32 . LYS . 275 1 33 . CYS . 275 1 34 . ALA . 275 1 35 . SER . 275 1 36 . TYR . 275 1 37 . TYR . 275 1 38 . THR . 275 1 39 . ILE . 275 1 40 . ILE . 275 1 41 . ALA . 275 1 42 . ASP . 275 1 43 . CYS . 275 1 44 . CYS . 275 1 45 . ARG . 275 1 46 . LYS . 275 1 47 . LYS . 275 1 48 . LYS . 275 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 . ALA 1 1 275 1 . ALA 2 2 275 1 . CYS 3 3 275 1 . LYS 4 4 275 1 . CYS 5 5 275 1 . ASP 6 6 275 1 . ASP 7 7 275 1 . GLU 8 8 275 1 . GLY 9 9 275 1 . PRO 10 10 275 1 . ASP 11 11 275 1 . ILE 12 12 275 1 . ARG 13 13 275 1 . THR 14 14 275 1 . ALA 15 15 275 1 . PRO 16 16 275 1 . LEU 17 17 275 1 . THR 18 18 275 1 . GLY 19 19 275 1 . THR 20 20 275 1 . VAL 21 21 275 1 . ASP 22 22 275 1 . LEU 23 23 275 1 . GLY 24 24 275 1 . SER 25 25 275 1 . CYS 26 26 275 1 . ASN 27 27 275 1 . ALA 28 28 275 1 . GLY 29 29 275 1 . TRP 30 30 275 1 . GLU 31 31 275 1 . LYS 32 32 275 1 . CYS 33 33 275 1 . ALA 34 34 275 1 . SER 35 35 275 1 . TYR 36 36 275 1 . TYR 37 37 275 1 . THR 38 38 275 1 . ILE 39 39 275 1 . ILE 40 40 275 1 . ALA 41 41 275 1 . ASP 42 42 275 1 . CYS 43 43 275 1 . CYS 44 44 275 1 . ARG 45 45 275 1 . LYS 46 46 275 1 . LYS 47 47 275 1 . LYS 48 48 275 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 275 _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 $neurotoxin_I . 6123 organism . 'Stichodactyla helianthus' 'sea anemone' . . Eukaryota Metazoa Stichodactyla helianthus generic . . . . . . . . . . . . . . . . . . . . 275 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 275 _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 $neurotoxin_I . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 275 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 275 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 275 _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 5 . na 275 1 temperature 300 . K 275 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 275 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 275 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 275 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 275 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 275 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 275 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 275 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 275 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 275 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 ALA HA H 1 4.06 . . 1 . . . . . . . . 275 1 2 . 1 1 1 1 ALA HB1 H 1 1.46 . . 1 . . . . . . . . 275 1 3 . 1 1 1 1 ALA HB2 H 1 1.46 . . 1 . . . . . . . . 275 1 4 . 1 1 1 1 ALA HB3 H 1 1.46 . . 1 . . . . . . . . 275 1 5 . 1 1 2 2 ALA H H 1 8.63 . . 1 . . . . . . . . 275 1 6 . 1 1 2 2 ALA HA H 1 5.17 . . 1 . . . . . . . . 275 1 7 . 1 1 2 2 ALA HB1 H 1 1.51 . . 1 . . . . . . . . 275 1 8 . 1 1 2 2 ALA HB2 H 1 1.51 . . 1 . . . . . . . . 275 1 9 . 1 1 2 2 ALA HB3 H 1 1.51 . . 1 . . . . . . . . 275 1 10 . 1 1 3 3 CYS H H 1 7.98 . . 1 . . . . . . . . 275 1 11 . 1 1 3 3 CYS HA H 1 4.71 . . 1 . . . . . . . . 275 1 12 . 1 1 3 3 CYS HB2 H 1 2.81 . . 2 . . . . . . . . 275 1 13 . 1 1 3 3 CYS HB3 H 1 2.7 . . 2 . . . . . . . . 275 1 14 . 1 1 4 4 LYS H H 1 8.61 . . 1 . . . . . . . . 275 1 15 . 1 1 4 4 LYS HA H 1 4.47 . . 1 . . . . . . . . 275 1 16 . 1 1 4 4 LYS HB2 H 1 1.92 . . 1 . . . . . . . . 275 1 17 . 1 1 4 4 LYS HB3 H 1 1.92 . . 1 . . . . . . . . 275 1 18 . 1 1 4 4 LYS HG2 H 1 1.42 . . 1 . . . . . . . . 275 1 19 . 1 1 4 4 LYS HG3 H 1 1.42 . . 1 . . . . . . . . 275 1 20 . 1 1 4 4 LYS HD2 H 1 1.81 . . 1 . . . . . . . . 275 1 21 . 1 1 4 4 LYS HD3 H 1 1.81 . . 1 . . . . . . . . 275 1 22 . 1 1 4 4 LYS HE2 H 1 2.88 . . 2 . . . . . . . . 275 1 23 . 1 1 4 4 LYS HE3 H 1 3.04 . . 2 . . . . . . . . 275 1 24 . 1 1 4 4 LYS HZ1 H 1 7.51 . . 1 . . . . . . . . 275 1 25 . 1 1 4 4 LYS HZ2 H 1 7.51 . . 1 . . . . . . . . 275 1 26 . 1 1 4 4 LYS HZ3 H 1 7.51 . . 1 . . . . . . . . 275 1 27 . 1 1 5 5 CYS H H 1 9.3 . . 1 . . . . . . . . 275 1 28 . 1 1 5 5 CYS HA H 1 4.55 . . 1 . . . . . . . . 275 1 29 . 1 1 5 5 CYS HB2 H 1 3.23 . . 2 . . . . . . . . 275 1 30 . 1 1 5 5 CYS HB3 H 1 2.78 . . 2 . . . . . . . . 275 1 31 . 1 1 6 6 ASP H H 1 8.92 . . 1 . . . . . . . . 275 1 32 . 1 1 6 6 ASP HA H 1 4.42 . . 1 . . . . . . . . 275 1 33 . 1 1 6 6 ASP HB2 H 1 2.73 . . 2 . . . . . . . . 275 1 34 . 1 1 6 6 ASP HB3 H 1 2.88 . . 2 . . . . . . . . 275 1 35 . 1 1 7 7 ASP H H 1 8.62 . . 1 . . . . . . . . 275 1 36 . 1 1 7 7 ASP HA H 1 4.38 . . 1 . . . . . . . . 275 1 37 . 1 1 7 7 ASP HB2 H 1 2.61 . . 2 . . . . . . . . 275 1 38 . 1 1 7 7 ASP HB3 H 1 3.04 . . 2 . . . . . . . . 275 1 39 . 1 1 8 8 GLU H H 1 7.53 . . 1 . . . . . . . . 275 1 40 . 1 1 8 8 GLU HA H 1 4.23 . . 1 . . . . . . . . 275 1 41 . 1 1 8 8 GLU HB2 H 1 2.02 . . 1 . . . . . . . . 275 1 42 . 1 1 8 8 GLU HB3 H 1 2.02 . . 1 . . . . . . . . 275 1 43 . 1 1 8 8 GLU HG2 H 1 2.32 . . 1 . . . . . . . . 275 1 44 . 1 1 8 8 GLU HG3 H 1 2.32 . . 1 . . . . . . . . 275 1 45 . 1 1 9 9 GLY H H 1 7.75 . . 1 . . . . . . . . 275 1 46 . 1 1 9 9 GLY HA2 H 1 3.97 . . 2 . . . . . . . . 275 1 47 . 1 1 9 9 GLY HA3 H 1 4.44 . . 2 . . . . . . . . 275 1 48 . 1 1 10 10 PRO HA H 1 4.43 . . 1 . . . . . . . . 275 1 49 . 1 1 10 10 PRO HB2 H 1 2.05 . . 2 . . . . . . . . 275 1 50 . 1 1 10 10 PRO HB3 H 1 2.24 . . 2 . . . . . . . . 275 1 51 . 1 1 10 10 PRO HG2 H 1 2.07 . . 2 . . . . . . . . 275 1 52 . 1 1 10 10 PRO HG3 H 1 1.98 . . 2 . . . . . . . . 275 1 53 . 1 1 10 10 PRO HD2 H 1 3.57 . . 2 . . . . . . . . 275 1 54 . 1 1 10 10 PRO HD3 H 1 3.75 . . 2 . . . . . . . . 275 1 55 . 1 1 11 11 ASP H H 1 8.19 . . 1 . . . . . . . . 275 1 56 . 1 1 11 11 ASP HA H 1 4.78 . . 1 . . . . . . . . 275 1 57 . 1 1 11 11 ASP HB2 H 1 2.54 . . 2 . . . . . . . . 275 1 58 . 1 1 11 11 ASP HB3 H 1 2.93 . . 2 . . . . . . . . 275 1 59 . 1 1 12 12 ILE H H 1 8.41 . . 1 . . . . . . . . 275 1 60 . 1 1 12 12 ILE HA H 1 4.02 . . 1 . . . . . . . . 275 1 61 . 1 1 12 12 ILE HB H 1 1.96 . . 1 . . . . . . . . 275 1 62 . 1 1 12 12 ILE HG12 H 1 1.5 . . 2 . . . . . . . . 275 1 63 . 1 1 12 12 ILE HG13 H 1 1.36 . . 2 . . . . . . . . 275 1 64 . 1 1 12 12 ILE HG21 H 1 1 . . 1 . . . . . . . . 275 1 65 . 1 1 12 12 ILE HG22 H 1 1 . . 1 . . . . . . . . 275 1 66 . 1 1 12 12 ILE HG23 H 1 1 . . 1 . . . . . . . . 275 1 67 . 1 1 12 12 ILE HD11 H 1 .96 . . 1 . . . . . . . . 275 1 68 . 1 1 12 12 ILE HD12 H 1 .96 . . 1 . . . . . . . . 275 1 69 . 1 1 12 12 ILE HD13 H 1 .96 . . 1 . . . . . . . . 275 1 70 . 1 1 13 13 ARG H H 1 8.43 . . 1 . . . . . . . . 275 1 71 . 1 1 13 13 ARG HA H 1 4.19 . . 1 . . . . . . . . 275 1 72 . 1 1 13 13 ARG HB2 H 1 1.94 . . 2 . . . . . . . . 275 1 73 . 1 1 13 13 ARG HB3 H 1 1.98 . . 2 . . . . . . . . 275 1 74 . 1 1 13 13 ARG HG2 H 1 1.73 . . 1 . . . . . . . . 275 1 75 . 1 1 13 13 ARG HG3 H 1 1.73 . . 1 . . . . . . . . 275 1 76 . 1 1 13 13 ARG HD2 H 1 3.26 . . 1 . . . . . . . . 275 1 77 . 1 1 13 13 ARG HD3 H 1 3.26 . . 1 . . . . . . . . 275 1 78 . 1 1 13 13 ARG HE H 1 7.57 . . 1 . . . . . . . . 275 1 79 . 1 1 14 14 THR H H 1 7.31 . . 1 . . . . . . . . 275 1 80 . 1 1 14 14 THR HA H 1 4.43 . . 1 . . . . . . . . 275 1 81 . 1 1 14 14 THR HB H 1 4.47 . . 1 . . . . . . . . 275 1 82 . 1 1 14 14 THR HG21 H 1 1.12 . . 1 . . . . . . . . 275 1 83 . 1 1 14 14 THR HG22 H 1 1.12 . . 1 . . . . . . . . 275 1 84 . 1 1 14 14 THR HG23 H 1 1.12 . . 1 . . . . . . . . 275 1 85 . 1 1 15 15 ALA H H 1 7.29 . . 1 . . . . . . . . 275 1 86 . 1 1 15 15 ALA HA H 1 4.71 . . 1 . . . . . . . . 275 1 87 . 1 1 15 15 ALA HB1 H 1 1.58 . . 1 . . . . . . . . 275 1 88 . 1 1 15 15 ALA HB2 H 1 1.58 . . 1 . . . . . . . . 275 1 89 . 1 1 15 15 ALA HB3 H 1 1.58 . . 1 . . . . . . . . 275 1 90 . 1 1 16 16 PRO HA H 1 4.33 . . 1 . . . . . . . . 275 1 91 . 1 1 16 16 PRO HB2 H 1 1.83 . . 2 . . . . . . . . 275 1 92 . 1 1 16 16 PRO HB3 H 1 2.25 . . 2 . . . . . . . . 275 1 93 . 1 1 16 16 PRO HG2 H 1 2.06 . . 2 . . . . . . . . 275 1 94 . 1 1 16 16 PRO HG3 H 1 1.93 . . 2 . . . . . . . . 275 1 95 . 1 1 16 16 PRO HD2 H 1 3.87 . . 2 . . . . . . . . 275 1 96 . 1 1 16 16 PRO HD3 H 1 4.04 . . 2 . . . . . . . . 275 1 97 . 1 1 17 17 LEU H H 1 9.06 . . 1 . . . . . . . . 275 1 98 . 1 1 17 17 LEU HA H 1 4.23 . . 1 . . . . . . . . 275 1 99 . 1 1 17 17 LEU HB2 H 1 .9 . . 2 . . . . . . . . 275 1 100 . 1 1 17 17 LEU HB3 H 1 2.38 . . 2 . . . . . . . . 275 1 101 . 1 1 17 17 LEU HG H 1 1.59 . . 1 . . . . . . . . 275 1 102 . 1 1 17 17 LEU HD11 H 1 .74 . . 2 . . . . . . . . 275 1 103 . 1 1 17 17 LEU HD12 H 1 .74 . . 2 . . . . . . . . 275 1 104 . 1 1 17 17 LEU HD13 H 1 .74 . . 2 . . . . . . . . 275 1 105 . 1 1 17 17 LEU HD21 H 1 .82 . . 2 . . . . . . . . 275 1 106 . 1 1 17 17 LEU HD22 H 1 .82 . . 2 . . . . . . . . 275 1 107 . 1 1 17 17 LEU HD23 H 1 .82 . . 2 . . . . . . . . 275 1 108 . 1 1 18 18 THR H H 1 10.47 . . 1 . . . . . . . . 275 1 109 . 1 1 18 18 THR HA H 1 4.36 . . 1 . . . . . . . . 275 1 110 . 1 1 18 18 THR HB H 1 4.39 . . 1 . . . . . . . . 275 1 111 . 1 1 18 18 THR HG21 H 1 1.21 . . 1 . . . . . . . . 275 1 112 . 1 1 18 18 THR HG22 H 1 1.21 . . 1 . . . . . . . . 275 1 113 . 1 1 18 18 THR HG23 H 1 1.21 . . 1 . . . . . . . . 275 1 114 . 1 1 19 19 GLY H H 1 8.67 . . 1 . . . . . . . . 275 1 115 . 1 1 19 19 GLY HA2 H 1 4.59 . . 2 . . . . . . . . 275 1 116 . 1 1 19 19 GLY HA3 H 1 3.65 . . 2 . . . . . . . . 275 1 117 . 1 1 20 20 THR H H 1 9.9 . . 1 . . . . . . . . 275 1 118 . 1 1 20 20 THR HA H 1 4.82 . . 1 . . . . . . . . 275 1 119 . 1 1 20 20 THR HB H 1 3.68 . . 1 . . . . . . . . 275 1 120 . 1 1 20 20 THR HG21 H 1 .95 . . 1 . . . . . . . . 275 1 121 . 1 1 20 20 THR HG22 H 1 .95 . . 1 . . . . . . . . 275 1 122 . 1 1 20 20 THR HG23 H 1 .95 . . 1 . . . . . . . . 275 1 123 . 1 1 21 21 VAL H H 1 8.03 . . 1 . . . . . . . . 275 1 124 . 1 1 21 21 VAL HA H 1 3.93 . . 1 . . . . . . . . 275 1 125 . 1 1 21 21 VAL HB H 1 1.74 . . 1 . . . . . . . . 275 1 126 . 1 1 21 21 VAL HG11 H 1 .37 . . 2 . . . . . . . . 275 1 127 . 1 1 21 21 VAL HG12 H 1 .37 . . 2 . . . . . . . . 275 1 128 . 1 1 21 21 VAL HG13 H 1 .37 . . 2 . . . . . . . . 275 1 129 . 1 1 21 21 VAL HG21 H 1 .64 . . 2 . . . . . . . . 275 1 130 . 1 1 21 21 VAL HG22 H 1 .64 . . 2 . . . . . . . . 275 1 131 . 1 1 21 21 VAL HG23 H 1 .64 . . 2 . . . . . . . . 275 1 132 . 1 1 22 22 ASP H H 1 8.85 . . 1 . . . . . . . . 275 1 133 . 1 1 22 22 ASP HA H 1 4.9 . . 1 . . . . . . . . 275 1 134 . 1 1 22 22 ASP HB2 H 1 2.6 . . 2 . . . . . . . . 275 1 135 . 1 1 22 22 ASP HB3 H 1 2.73 . . 2 . . . . . . . . 275 1 136 . 1 1 23 23 LEU H H 1 8.35 . . 1 . . . . . . . . 275 1 137 . 1 1 23 23 LEU HA H 1 4.1 . . 1 . . . . . . . . 275 1 138 . 1 1 23 23 LEU HB2 H 1 1.59 . . 2 . . . . . . . . 275 1 139 . 1 1 23 23 LEU HB3 H 1 1.61 . . 2 . . . . . . . . 275 1 140 . 1 1 23 23 LEU HG H 1 1.65 . . 1 . . . . . . . . 275 1 141 . 1 1 23 23 LEU HD11 H 1 .85 . . 2 . . . . . . . . 275 1 142 . 1 1 23 23 LEU HD12 H 1 .85 . . 2 . . . . . . . . 275 1 143 . 1 1 23 23 LEU HD13 H 1 .85 . . 2 . . . . . . . . 275 1 144 . 1 1 23 23 LEU HD21 H 1 .91 . . 2 . . . . . . . . 275 1 145 . 1 1 23 23 LEU HD22 H 1 .91 . . 2 . . . . . . . . 275 1 146 . 1 1 23 23 LEU HD23 H 1 .91 . . 2 . . . . . . . . 275 1 147 . 1 1 24 24 GLY H H 1 9.01 . . 1 . . . . . . . . 275 1 148 . 1 1 24 24 GLY HA2 H 1 4.33 . . 2 . . . . . . . . 275 1 149 . 1 1 24 24 GLY HA3 H 1 3.33 . . 2 . . . . . . . . 275 1 150 . 1 1 25 25 SER H H 1 8.16 . . 1 . . . . . . . . 275 1 151 . 1 1 25 25 SER HA H 1 4.61 . . 1 . . . . . . . . 275 1 152 . 1 1 25 25 SER HB2 H 1 3.84 . . 2 . . . . . . . . 275 1 153 . 1 1 25 25 SER HB3 H 1 3.92 . . 2 . . . . . . . . 275 1 154 . 1 1 26 26 CYS H H 1 8.64 . . 1 . . . . . . . . 275 1 155 . 1 1 26 26 CYS HA H 1 4.77 . . 1 . . . . . . . . 275 1 156 . 1 1 26 26 CYS HB2 H 1 2.71 . . 2 . . . . . . . . 275 1 157 . 1 1 26 26 CYS HB3 H 1 2.96 . . 2 . . . . . . . . 275 1 158 . 1 1 27 27 ASN H H 1 7.94 . . 1 . . . . . . . . 275 1 159 . 1 1 27 27 ASN HA H 1 4.46 . . 1 . . . . . . . . 275 1 160 . 1 1 27 27 ASN HB2 H 1 1.94 . . 2 . . . . . . . . 275 1 161 . 1 1 27 27 ASN HB3 H 1 2.71 . . 2 . . . . . . . . 275 1 162 . 1 1 27 27 ASN HD21 H 1 6.87 . . 1 . . . . . . . . 275 1 163 . 1 1 27 27 ASN HD22 H 1 6.87 . . 1 . . . . . . . . 275 1 164 . 1 1 28 28 ALA H H 1 8.49 . . 1 . . . . . . . . 275 1 165 . 1 1 28 28 ALA HA H 1 4.32 . . 1 . . . . . . . . 275 1 166 . 1 1 28 28 ALA HB1 H 1 1.44 . . 1 . . . . . . . . 275 1 167 . 1 1 28 28 ALA HB2 H 1 1.44 . . 1 . . . . . . . . 275 1 168 . 1 1 28 28 ALA HB3 H 1 1.44 . . 1 . . . . . . . . 275 1 169 . 1 1 29 29 GLY H H 1 9.13 . . 1 . . . . . . . . 275 1 170 . 1 1 29 29 GLY HA2 H 1 3.73 . . 2 . . . . . . . . 275 1 171 . 1 1 29 29 GLY HA3 H 1 4.44 . . 2 . . . . . . . . 275 1 172 . 1 1 30 30 TRP H H 1 8.83 . . 1 . . . . . . . . 275 1 173 . 1 1 30 30 TRP HA H 1 4.91 . . 1 . . . . . . . . 275 1 174 . 1 1 30 30 TRP HB2 H 1 2.93 . . 2 . . . . . . . . 275 1 175 . 1 1 30 30 TRP HB3 H 1 3.58 . . 2 . . . . . . . . 275 1 176 . 1 1 30 30 TRP HD1 H 1 7.26 . . 1 . . . . . . . . 275 1 177 . 1 1 30 30 TRP HE1 H 1 10.44 . . 1 . . . . . . . . 275 1 178 . 1 1 30 30 TRP HE3 H 1 7.01 . . 1 . . . . . . . . 275 1 179 . 1 1 30 30 TRP HZ2 H 1 7.53 . . 1 . . . . . . . . 275 1 180 . 1 1 30 30 TRP HZ3 H 1 7.25 . . 1 . . . . . . . . 275 1 181 . 1 1 30 30 TRP HH2 H 1 7.25 . . 1 . . . . . . . . 275 1 182 . 1 1 31 31 GLU H H 1 9.42 . . 1 . . . . . . . . 275 1 183 . 1 1 31 31 GLU HA H 1 4.91 . . 1 . . . . . . . . 275 1 184 . 1 1 31 31 GLU HB2 H 1 1.9 . . 2 . . . . . . . . 275 1 185 . 1 1 31 31 GLU HB3 H 1 2.05 . . 2 . . . . . . . . 275 1 186 . 1 1 31 31 GLU HG2 H 1 2.1 . . 2 . . . . . . . . 275 1 187 . 1 1 31 31 GLU HG3 H 1 2.25 . . 2 . . . . . . . . 275 1 188 . 1 1 32 32 LYS H H 1 8.93 . . 1 . . . . . . . . 275 1 189 . 1 1 32 32 LYS HA H 1 4.27 . . 1 . . . . . . . . 275 1 190 . 1 1 32 32 LYS HB2 H 1 1.76 . . 2 . . . . . . . . 275 1 191 . 1 1 32 32 LYS HB3 H 1 1.87 . . 2 . . . . . . . . 275 1 192 . 1 1 32 32 LYS HG2 H 1 1.42 . . 2 . . . . . . . . 275 1 193 . 1 1 32 32 LYS HG3 H 1 1.59 . . 2 . . . . . . . . 275 1 194 . 1 1 32 32 LYS HD2 H 1 1.74 . . 2 . . . . . . . . 275 1 195 . 1 1 32 32 LYS HD3 H 1 1.8 . . 2 . . . . . . . . 275 1 196 . 1 1 32 32 LYS HE2 H 1 3.03 . . 2 . . . . . . . . 275 1 197 . 1 1 32 32 LYS HE3 H 1 3.16 . . 2 . . . . . . . . 275 1 198 . 1 1 33 33 CYS H H 1 9.68 . . 1 . . . . . . . . 275 1 199 . 1 1 33 33 CYS HA H 1 5.24 . . 1 . . . . . . . . 275 1 200 . 1 1 33 33 CYS HB2 H 1 3.01 . . 2 . . . . . . . . 275 1 201 . 1 1 33 33 CYS HB3 H 1 3.27 . . 2 . . . . . . . . 275 1 202 . 1 1 34 34 ALA H H 1 7.42 . . 1 . . . . . . . . 275 1 203 . 1 1 34 34 ALA HA H 1 4.84 . . 1 . . . . . . . . 275 1 204 . 1 1 34 34 ALA HB1 H 1 1.49 . . 1 . . . . . . . . 275 1 205 . 1 1 34 34 ALA HB2 H 1 1.49 . . 1 . . . . . . . . 275 1 206 . 1 1 34 34 ALA HB3 H 1 1.49 . . 1 . . . . . . . . 275 1 207 . 1 1 35 35 SER H H 1 9.49 . . 1 . . . . . . . . 275 1 208 . 1 1 35 35 SER HA H 1 4.1 . . 1 . . . . . . . . 275 1 209 . 1 1 35 35 SER HB2 H 1 3.94 . . 2 . . . . . . . . 275 1 210 . 1 1 35 35 SER HB3 H 1 3.99 . . 2 . . . . . . . . 275 1 211 . 1 1 36 36 TYR H H 1 8.13 . . 1 . . . . . . . . 275 1 212 . 1 1 36 36 TYR HA H 1 4.5 . . 1 . . . . . . . . 275 1 213 . 1 1 36 36 TYR HB2 H 1 2.75 . . 2 . . . . . . . . 275 1 214 . 1 1 36 36 TYR HB3 H 1 3.01 . . 2 . . . . . . . . 275 1 215 . 1 1 36 36 TYR HD1 H 1 7.03 . . 1 . . . . . . . . 275 1 216 . 1 1 36 36 TYR HD2 H 1 7.03 . . 1 . . . . . . . . 275 1 217 . 1 1 36 36 TYR HE1 H 1 6.66 . . 1 . . . . . . . . 275 1 218 . 1 1 36 36 TYR HE2 H 1 6.66 . . 1 . . . . . . . . 275 1 219 . 1 1 37 37 TYR H H 1 8.89 . . 1 . . . . . . . . 275 1 220 . 1 1 37 37 TYR HA H 1 4.69 . . 1 . . . . . . . . 275 1 221 . 1 1 37 37 TYR HB2 H 1 2.94 . . 2 . . . . . . . . 275 1 222 . 1 1 37 37 TYR HB3 H 1 3.26 . . 2 . . . . . . . . 275 1 223 . 1 1 37 37 TYR HD1 H 1 7.1 . . 1 . . . . . . . . 275 1 224 . 1 1 37 37 TYR HD2 H 1 7.1 . . 1 . . . . . . . . 275 1 225 . 1 1 37 37 TYR HE1 H 1 6.71 . . 1 . . . . . . . . 275 1 226 . 1 1 37 37 TYR HE2 H 1 6.71 . . 1 . . . . . . . . 275 1 227 . 1 1 38 38 THR H H 1 7.67 . . 1 . . . . . . . . 275 1 228 . 1 1 38 38 THR HA H 1 4.43 . . 1 . . . . . . . . 275 1 229 . 1 1 38 38 THR HB H 1 4.47 . . 1 . . . . . . . . 275 1 230 . 1 1 38 38 THR HG21 H 1 .55 . . 1 . . . . . . . . 275 1 231 . 1 1 38 38 THR HG22 H 1 .55 . . 1 . . . . . . . . 275 1 232 . 1 1 38 38 THR HG23 H 1 .55 . . 1 . . . . . . . . 275 1 233 . 1 1 39 39 ILE H H 1 8.24 . . 1 . . . . . . . . 275 1 234 . 1 1 39 39 ILE HA H 1 4.23 . . 1 . . . . . . . . 275 1 235 . 1 1 39 39 ILE HB H 1 2.02 . . 1 . . . . . . . . 275 1 236 . 1 1 39 39 ILE HG12 H 1 1.64 . . 2 . . . . . . . . 275 1 237 . 1 1 39 39 ILE HG13 H 1 1.37 . . 2 . . . . . . . . 275 1 238 . 1 1 39 39 ILE HG21 H 1 1.06 . . 1 . . . . . . . . 275 1 239 . 1 1 39 39 ILE HG22 H 1 1.06 . . 1 . . . . . . . . 275 1 240 . 1 1 39 39 ILE HG23 H 1 1.06 . . 1 . . . . . . . . 275 1 241 . 1 1 39 39 ILE HD11 H 1 .97 . . 1 . . . . . . . . 275 1 242 . 1 1 39 39 ILE HD12 H 1 .97 . . 1 . . . . . . . . 275 1 243 . 1 1 39 39 ILE HD13 H 1 .97 . . 1 . . . . . . . . 275 1 244 . 1 1 40 40 ILE H H 1 7.19 . . 1 . . . . . . . . 275 1 245 . 1 1 40 40 ILE HA H 1 4.62 . . 1 . . . . . . . . 275 1 246 . 1 1 40 40 ILE HB H 1 2.13 . . 1 . . . . . . . . 275 1 247 . 1 1 40 40 ILE HG12 H 1 1.02 . . 2 . . . . . . . . 275 1 248 . 1 1 40 40 ILE HG13 H 1 1.19 . . 2 . . . . . . . . 275 1 249 . 1 1 40 40 ILE HG21 H 1 .91 . . 1 . . . . . . . . 275 1 250 . 1 1 40 40 ILE HG22 H 1 .91 . . 1 . . . . . . . . 275 1 251 . 1 1 40 40 ILE HG23 H 1 .91 . . 1 . . . . . . . . 275 1 252 . 1 1 40 40 ILE HD11 H 1 .83 . . 1 . . . . . . . . 275 1 253 . 1 1 40 40 ILE HD12 H 1 .83 . . 1 . . . . . . . . 275 1 254 . 1 1 40 40 ILE HD13 H 1 .83 . . 1 . . . . . . . . 275 1 255 . 1 1 41 41 ALA H H 1 7.6 . . 1 . . . . . . . . 275 1 256 . 1 1 41 41 ALA HA H 1 4.79 . . 1 . . . . . . . . 275 1 257 . 1 1 41 41 ALA HB1 H 1 1.23 . . 1 . . . . . . . . 275 1 258 . 1 1 41 41 ALA HB2 H 1 1.23 . . 1 . . . . . . . . 275 1 259 . 1 1 41 41 ALA HB3 H 1 1.23 . . 1 . . . . . . . . 275 1 260 . 1 1 42 42 ASP H H 1 8.14 . . 1 . . . . . . . . 275 1 261 . 1 1 42 42 ASP HA H 1 5.23 . . 1 . . . . . . . . 275 1 262 . 1 1 42 42 ASP HB2 H 1 2.05 . . 2 . . . . . . . . 275 1 263 . 1 1 42 42 ASP HB3 H 1 2.54 . . 2 . . . . . . . . 275 1 264 . 1 1 43 43 CYS H H 1 9.05 . . 1 . . . . . . . . 275 1 265 . 1 1 43 43 CYS HA H 1 4.67 . . 1 . . . . . . . . 275 1 266 . 1 1 43 43 CYS HB2 H 1 2.19 . . 2 . . . . . . . . 275 1 267 . 1 1 43 43 CYS HB3 H 1 2.79 . . 2 . . . . . . . . 275 1 268 . 1 1 44 44 CYS H H 1 9.01 . . 1 . . . . . . . . 275 1 269 . 1 1 44 44 CYS HA H 1 5.6 . . 1 . . . . . . . . 275 1 270 . 1 1 44 44 CYS HB2 H 1 2.98 . . 2 . . . . . . . . 275 1 271 . 1 1 44 44 CYS HB3 H 1 2.93 . . 2 . . . . . . . . 275 1 272 . 1 1 45 45 ARG H H 1 9.63 . . 1 . . . . . . . . 275 1 273 . 1 1 45 45 ARG HA H 1 5.06 . . 1 . . . . . . . . 275 1 274 . 1 1 45 45 ARG HB2 H 1 1.81 . . 2 . . . . . . . . 275 1 275 . 1 1 45 45 ARG HB3 H 1 1.94 . . 2 . . . . . . . . 275 1 276 . 1 1 45 45 ARG HG2 H 1 1.8 . . 1 . . . . . . . . 275 1 277 . 1 1 45 45 ARG HG3 H 1 1.8 . . 1 . . . . . . . . 275 1 278 . 1 1 45 45 ARG HD2 H 1 3.17 . . 2 . . . . . . . . 275 1 279 . 1 1 45 45 ARG HD3 H 1 3.33 . . 2 . . . . . . . . 275 1 280 . 1 1 45 45 ARG HE H 1 6.99 . . 1 . . . . . . . . 275 1 281 . 1 1 46 46 LYS H H 1 8.17 . . 1 . . . . . . . . 275 1 282 . 1 1 46 46 LYS HA H 1 3.09 . . 1 . . . . . . . . 275 1 283 . 1 1 46 46 LYS HB2 H 1 .41 . . 2 . . . . . . . . 275 1 284 . 1 1 46 46 LYS HB3 H 1 1.12 . . 2 . . . . . . . . 275 1 285 . 1 1 46 46 LYS HG2 H 1 .3 . . 2 . . . . . . . . 275 1 286 . 1 1 46 46 LYS HG3 H 1 .6 . . 2 . . . . . . . . 275 1 287 . 1 1 46 46 LYS HD2 H 1 1.22 . . 1 . . . . . . . . 275 1 288 . 1 1 46 46 LYS HD3 H 1 1.22 . . 1 . . . . . . . . 275 1 289 . 1 1 46 46 LYS HE2 H 1 2.82 . . 1 . . . . . . . . 275 1 290 . 1 1 46 46 LYS HE3 H 1 2.82 . . 1 . . . . . . . . 275 1 291 . 1 1 46 46 LYS HZ1 H 1 7.48 . . 1 . . . . . . . . 275 1 292 . 1 1 46 46 LYS HZ2 H 1 7.48 . . 1 . . . . . . . . 275 1 293 . 1 1 46 46 LYS HZ3 H 1 7.48 . . 1 . . . . . . . . 275 1 294 . 1 1 47 47 LYS H H 1 8.15 . . 1 . . . . . . . . 275 1 295 . 1 1 47 47 LYS HA H 1 3.96 . . 1 . . . . . . . . 275 1 296 . 1 1 47 47 LYS HB2 H 1 1.45 . . 2 . . . . . . . . 275 1 297 . 1 1 47 47 LYS HB3 H 1 1.72 . . 2 . . . . . . . . 275 1 298 . 1 1 47 47 LYS HG2 H 1 1.18 . . 2 . . . . . . . . 275 1 299 . 1 1 47 47 LYS HG3 H 1 1.32 . . 2 . . . . . . . . 275 1 300 . 1 1 47 47 LYS HD2 H 1 1.58 . . 1 . . . . . . . . 275 1 301 . 1 1 47 47 LYS HD3 H 1 1.58 . . 1 . . . . . . . . 275 1 302 . 1 1 47 47 LYS HE2 H 1 2.92 . . 1 . . . . . . . . 275 1 303 . 1 1 47 47 LYS HE3 H 1 2.92 . . 1 . . . . . . . . 275 1 304 . 1 1 48 48 LYS H H 1 8.53 . . 1 . . . . . . . . 275 1 305 . 1 1 48 48 LYS HA H 1 4.13 . . 1 . . . . . . . . 275 1 306 . 1 1 48 48 LYS HB2 H 1 1.71 . . 2 . . . . . . . . 275 1 307 . 1 1 48 48 LYS HB3 H 1 1.78 . . 2 . . . . . . . . 275 1 308 . 1 1 48 48 LYS HG2 H 1 1.39 . . 2 . . . . . . . . 275 1 309 . 1 1 48 48 LYS HG3 H 1 1.44 . . 2 . . . . . . . . 275 1 310 . 1 1 48 48 LYS HD2 H 1 1.66 . . 1 . . . . . . . . 275 1 311 . 1 1 48 48 LYS HD3 H 1 1.66 . . 1 . . . . . . . . 275 1 312 . 1 1 48 48 LYS HE2 H 1 2.97 . . 1 . . . . . . . . 275 1 313 . 1 1 48 48 LYS HE3 H 1 2.97 . . 1 . . . . . . . . 275 1 stop_ save_