data_2198 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2198 _Entry.Title ; 1H NMR Studies of Plastocyanin from Scenedesmus obliquus: Complete Sequence-Specific Assignment, Secondary Structure Analysis, and Global Fold ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _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 Jonathan Moore . M. . 2198 2 Walter Chazin . J. . 2198 3 Roy Powls . . . 2198 4 Peter Wright . E. . 2198 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2198 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 580 2198 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 4 . . 2010-06-16 . revision BMRB 'Complete natural source information' 2198 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2198 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2198 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2198 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2198 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Moore, Jonathan M., Chazin, Walter J., Powls, Roy, Wright, Peter E., "1H NMR Studies of Plastocyanin from Scenedesmus obliquus: Complete Sequence-Specific Assignment, Secondary Structure Analysis, and Global Fold," Biochemistry 27 (20), 7806-7816 (1988). ; _Citation.Title ; 1H NMR Studies of Plastocyanin from Scenedesmus obliquus: Complete Sequence-Specific Assignment, Secondary Structure Analysis, and Global Fold ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 27 _Citation.Journal_issue 20 _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 7806 _Citation.Page_last 7816 _Citation.Year 1988 _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 Jonathan Moore . M. . 2198 1 2 Walter Chazin . J. . 2198 1 3 Roy Powls . . . 2198 1 4 Peter Wright . E. . 2198 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_plastocyanin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_plastocyanin _Assembly.Entry_ID 2198 _Assembly.ID 1 _Assembly.Name plastocyanin _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 plastocyanin 1 $plastocyanin . . . . . . . . . 2198 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID plastocyanin system 2198 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_plastocyanin _Entity.Sf_category entity _Entity.Sf_framecode plastocyanin _Entity.Entry_ID 2198 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name plastocyanin _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 ; ANVKLGADSGALVFEPATVT IKAGDSVTWTNNAGFPHNIV FDEDAVPAGVNADALSHDDY LNAPGESYTAKFDTAGEYGY FCEPHQGAGMVGKVIVQ ; _Entity.Polymer_seq_one_letter_code ; ANVKLGADSGALVFEPATVT IKAGDSVTWTNNAGFPHNIV FDEDAVPAGVNADALSHDDY LNAPGESYTAKFDTAGEYGY FCEPHQGAGMVGKVIVQ ; _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 97 _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 GB AAD03610 . "plastocyanin [Acutodesmus obliquus]" . . . . . 100.00 145 100.00 100.00 1.45e-64 . . . . 2198 1 2 no SP P26956 . "RecName: Full=Plastocyanin, chloroplastic; Flags: Precursor" . . . . . 100.00 145 100.00 100.00 1.45e-64 . . . . 2198 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID plastocyanin common 2198 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 . 2198 1 2 . ASN . 2198 1 3 . VAL . 2198 1 4 . LYS . 2198 1 5 . LEU . 2198 1 6 . GLY . 2198 1 7 . ALA . 2198 1 8 . ASP . 2198 1 9 . SER . 2198 1 10 . GLY . 2198 1 11 . ALA . 2198 1 12 . LEU . 2198 1 13 . VAL . 2198 1 14 . PHE . 2198 1 15 . GLU . 2198 1 16 . PRO . 2198 1 17 . ALA . 2198 1 18 . THR . 2198 1 19 . VAL . 2198 1 20 . THR . 2198 1 21 . ILE . 2198 1 22 . LYS . 2198 1 23 . ALA . 2198 1 24 . GLY . 2198 1 25 . ASP . 2198 1 26 . SER . 2198 1 27 . VAL . 2198 1 28 . THR . 2198 1 29 . TRP . 2198 1 30 . THR . 2198 1 31 . ASN . 2198 1 32 . ASN . 2198 1 33 . ALA . 2198 1 34 . GLY . 2198 1 35 . PHE . 2198 1 36 . PRO . 2198 1 37 . HIS . 2198 1 38 . ASN . 2198 1 39 . ILE . 2198 1 40 . VAL . 2198 1 41 . PHE . 2198 1 42 . ASP . 2198 1 43 . GLU . 2198 1 44 . ASP . 2198 1 45 . ALA . 2198 1 46 . VAL . 2198 1 47 . PRO . 2198 1 48 . ALA . 2198 1 49 . GLY . 2198 1 50 . VAL . 2198 1 51 . ASN . 2198 1 52 . ALA . 2198 1 53 . ASP . 2198 1 54 . ALA . 2198 1 55 . LEU . 2198 1 56 . SER . 2198 1 57 . HIS . 2198 1 58 . ASP . 2198 1 59 . ASP . 2198 1 60 . TYR . 2198 1 61 . LEU . 2198 1 62 . ASN . 2198 1 63 . ALA . 2198 1 64 . PRO . 2198 1 65 . GLY . 2198 1 66 . GLU . 2198 1 67 . SER . 2198 1 68 . TYR . 2198 1 69 . THR . 2198 1 70 . ALA . 2198 1 71 . LYS . 2198 1 72 . PHE . 2198 1 73 . ASP . 2198 1 74 . THR . 2198 1 75 . ALA . 2198 1 76 . GLY . 2198 1 77 . GLU . 2198 1 78 . TYR . 2198 1 79 . GLY . 2198 1 80 . TYR . 2198 1 81 . PHE . 2198 1 82 . CYS . 2198 1 83 . GLU . 2198 1 84 . PRO . 2198 1 85 . HIS . 2198 1 86 . GLN . 2198 1 87 . GLY . 2198 1 88 . ALA . 2198 1 89 . GLY . 2198 1 90 . MET . 2198 1 91 . VAL . 2198 1 92 . GLY . 2198 1 93 . LYS . 2198 1 94 . VAL . 2198 1 95 . ILE . 2198 1 96 . VAL . 2198 1 97 . GLN . 2198 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 2198 1 . ASN 2 2 2198 1 . VAL 3 3 2198 1 . LYS 4 4 2198 1 . LEU 5 5 2198 1 . GLY 6 6 2198 1 . ALA 7 7 2198 1 . ASP 8 8 2198 1 . SER 9 9 2198 1 . GLY 10 10 2198 1 . ALA 11 11 2198 1 . LEU 12 12 2198 1 . VAL 13 13 2198 1 . PHE 14 14 2198 1 . GLU 15 15 2198 1 . PRO 16 16 2198 1 . ALA 17 17 2198 1 . THR 18 18 2198 1 . VAL 19 19 2198 1 . THR 20 20 2198 1 . ILE 21 21 2198 1 . LYS 22 22 2198 1 . ALA 23 23 2198 1 . GLY 24 24 2198 1 . ASP 25 25 2198 1 . SER 26 26 2198 1 . VAL 27 27 2198 1 . THR 28 28 2198 1 . TRP 29 29 2198 1 . THR 30 30 2198 1 . ASN 31 31 2198 1 . ASN 32 32 2198 1 . ALA 33 33 2198 1 . GLY 34 34 2198 1 . PHE 35 35 2198 1 . PRO 36 36 2198 1 . HIS 37 37 2198 1 . ASN 38 38 2198 1 . ILE 39 39 2198 1 . VAL 40 40 2198 1 . PHE 41 41 2198 1 . ASP 42 42 2198 1 . GLU 43 43 2198 1 . ASP 44 44 2198 1 . ALA 45 45 2198 1 . VAL 46 46 2198 1 . PRO 47 47 2198 1 . ALA 48 48 2198 1 . GLY 49 49 2198 1 . VAL 50 50 2198 1 . ASN 51 51 2198 1 . ALA 52 52 2198 1 . ASP 53 53 2198 1 . ALA 54 54 2198 1 . LEU 55 55 2198 1 . SER 56 56 2198 1 . HIS 57 57 2198 1 . ASP 58 58 2198 1 . ASP 59 59 2198 1 . TYR 60 60 2198 1 . LEU 61 61 2198 1 . ASN 62 62 2198 1 . ALA 63 63 2198 1 . PRO 64 64 2198 1 . GLY 65 65 2198 1 . GLU 66 66 2198 1 . SER 67 67 2198 1 . TYR 68 68 2198 1 . THR 69 69 2198 1 . ALA 70 70 2198 1 . LYS 71 71 2198 1 . PHE 72 72 2198 1 . ASP 73 73 2198 1 . THR 74 74 2198 1 . ALA 75 75 2198 1 . GLY 76 76 2198 1 . GLU 77 77 2198 1 . TYR 78 78 2198 1 . GLY 79 79 2198 1 . TYR 80 80 2198 1 . PHE 81 81 2198 1 . CYS 82 82 2198 1 . GLU 83 83 2198 1 . PRO 84 84 2198 1 . HIS 85 85 2198 1 . GLN 86 86 2198 1 . GLY 87 87 2198 1 . ALA 88 88 2198 1 . GLY 89 89 2198 1 . MET 90 90 2198 1 . VAL 91 91 2198 1 . GLY 92 92 2198 1 . LYS 93 93 2198 1 . VAL 94 94 2198 1 . ILE 95 95 2198 1 . VAL 96 96 2198 1 . GLN 97 97 2198 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 2198 _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 $plastocyanin . 3088 organism . 'Scenedesmus obliquus' 'green alga' . . Eukaryota Viridiplantae Scenedesmus obliquus 'generic ?' . . . . . . . . . . . . . . . . . . . . 2198 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 2198 _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 $plastocyanin . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2198 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2198 _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 2198 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.2 . na 2198 1 temperature 303 . K 2198 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 2198 _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 2198 _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' . . 2198 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 2198 _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 . . . . . . . . . . . . . . . . 2198 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 2198 _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 . p-dioxane . . . . . ppm 3.75 . . . . . . 1 $entry_citation . . 1 $entry_citation 2198 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 2198 _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 . 2198 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 4.07 . . 1 . . . . . . . . 2198 1 2 . 1 1 1 1 ALA HB1 H 1 1.29 . . 1 . . . . . . . . 2198 1 3 . 1 1 1 1 ALA HB2 H 1 1.29 . . 1 . . . . . . . . 2198 1 4 . 1 1 1 1 ALA HB3 H 1 1.29 . . 1 . . . . . . . . 2198 1 5 . 1 1 2 2 ASN H H 1 8.69 . . 1 . . . . . . . . 2198 1 6 . 1 1 2 2 ASN HA H 1 5.46 . . 1 . . . . . . . . 2198 1 7 . 1 1 2 2 ASN HB2 H 1 2.48 . . 2 . . . . . . . . 2198 1 8 . 1 1 2 2 ASN HB3 H 1 2.635 . . 2 . . . . . . . . 2198 1 9 . 1 1 2 2 ASN HD21 H 1 6.94 . . 2 . . . . . . . . 2198 1 10 . 1 1 2 2 ASN HD22 H 1 7.545 . . 2 . . . . . . . . 2198 1 11 . 1 1 3 3 VAL H H 1 8.8 . . 1 . . . . . . . . 2198 1 12 . 1 1 3 3 VAL HA H 1 4.455 . . 1 . . . . . . . . 2198 1 13 . 1 1 3 3 VAL HB H 1 1.255 . . 1 . . . . . . . . 2198 1 14 . 1 1 3 3 VAL HG11 H 1 1.14 . . 2 . . . . . . . . 2198 1 15 . 1 1 3 3 VAL HG12 H 1 1.14 . . 2 . . . . . . . . 2198 1 16 . 1 1 3 3 VAL HG13 H 1 1.14 . . 2 . . . . . . . . 2198 1 17 . 1 1 3 3 VAL HG21 H 1 .42 . . 2 . . . . . . . . 2198 1 18 . 1 1 3 3 VAL HG22 H 1 .42 . . 2 . . . . . . . . 2198 1 19 . 1 1 3 3 VAL HG23 H 1 .42 . . 2 . . . . . . . . 2198 1 20 . 1 1 4 4 LYS H H 1 9.16 . . 1 . . . . . . . . 2198 1 21 . 1 1 4 4 LYS HA H 1 4.7 . . 1 . . . . . . . . 2198 1 22 . 1 1 4 4 LYS HB2 H 1 1.895 . . 2 . . . . . . . . 2198 1 23 . 1 1 4 4 LYS HB3 H 1 1.665 . . 2 . . . . . . . . 2198 1 24 . 1 1 5 5 LEU H H 1 8.485 . . 1 . . . . . . . . 2198 1 25 . 1 1 5 5 LEU HA H 1 4.2 . . 1 . . . . . . . . 2198 1 26 . 1 1 5 5 LEU HB2 H 1 2.52 . . 2 . . . . . . . . 2198 1 27 . 1 1 5 5 LEU HB3 H 1 1.1 . . 2 . . . . . . . . 2198 1 28 . 1 1 5 5 LEU HG H 1 1.69 . . 1 . . . . . . . . 2198 1 29 . 1 1 5 5 LEU HD11 H 1 1.025 . . 2 . . . . . . . . 2198 1 30 . 1 1 5 5 LEU HD12 H 1 1.025 . . 2 . . . . . . . . 2198 1 31 . 1 1 5 5 LEU HD13 H 1 1.025 . . 2 . . . . . . . . 2198 1 32 . 1 1 5 5 LEU HD21 H 1 .935 . . 2 . . . . . . . . 2198 1 33 . 1 1 5 5 LEU HD22 H 1 .935 . . 2 . . . . . . . . 2198 1 34 . 1 1 5 5 LEU HD23 H 1 .935 . . 2 . . . . . . . . 2198 1 35 . 1 1 6 6 GLY H H 1 7.915 . . 1 . . . . . . . . 2198 1 36 . 1 1 6 6 GLY HA2 H 1 3.89 . . 2 . . . . . . . . 2198 1 37 . 1 1 6 6 GLY HA3 H 1 5.075 . . 2 . . . . . . . . 2198 1 38 . 1 1 7 7 ALA H H 1 8.295 . . 1 . . . . . . . . 2198 1 39 . 1 1 7 7 ALA HA H 1 4.355 . . 1 . . . . . . . . 2198 1 40 . 1 1 7 7 ALA HB1 H 1 1.43 . . 1 . . . . . . . . 2198 1 41 . 1 1 7 7 ALA HB2 H 1 1.43 . . 1 . . . . . . . . 2198 1 42 . 1 1 7 7 ALA HB3 H 1 1.43 . . 1 . . . . . . . . 2198 1 43 . 1 1 8 8 ASP H H 1 9.255 . . 1 . . . . . . . . 2198 1 44 . 1 1 8 8 ASP HA H 1 4.12 . . 1 . . . . . . . . 2198 1 45 . 1 1 8 8 ASP HB2 H 1 2.71 . . 2 . . . . . . . . 2198 1 46 . 1 1 8 8 ASP HB3 H 1 2.57 . . 2 . . . . . . . . 2198 1 47 . 1 1 9 9 SER H H 1 7.755 . . 1 . . . . . . . . 2198 1 48 . 1 1 9 9 SER HA H 1 4.175 . . 1 . . . . . . . . 2198 1 49 . 1 1 9 9 SER HB2 H 1 4.03 . . 2 . . . . . . . . 2198 1 50 . 1 1 9 9 SER HB3 H 1 3.86 . . 2 . . . . . . . . 2198 1 51 . 1 1 10 10 GLY H H 1 8.21 . . 1 . . . . . . . . 2198 1 52 . 1 1 10 10 GLY HA2 H 1 3.205 . . 2 . . . . . . . . 2198 1 53 . 1 1 10 10 GLY HA3 H 1 4.32 . . 2 . . . . . . . . 2198 1 54 . 1 1 11 11 ALA H H 1 7.18 . . 1 . . . . . . . . 2198 1 55 . 1 1 11 11 ALA HA H 1 4.025 . . 1 . . . . . . . . 2198 1 56 . 1 1 11 11 ALA HB1 H 1 1.22 . . 1 . . . . . . . . 2198 1 57 . 1 1 11 11 ALA HB2 H 1 1.22 . . 1 . . . . . . . . 2198 1 58 . 1 1 11 11 ALA HB3 H 1 1.22 . . 1 . . . . . . . . 2198 1 59 . 1 1 12 12 LEU H H 1 8.335 . . 1 . . . . . . . . 2198 1 60 . 1 1 12 12 LEU HA H 1 4.04 . . 1 . . . . . . . . 2198 1 61 . 1 1 12 12 LEU HB2 H 1 1.66 . . 2 . . . . . . . . 2198 1 62 . 1 1 12 12 LEU HB3 H 1 .9 . . 2 . . . . . . . . 2198 1 63 . 1 1 12 12 LEU HG H 1 1.565 . . 1 . . . . . . . . 2198 1 64 . 1 1 12 12 LEU HD11 H 1 .535 . . 2 . . . . . . . . 2198 1 65 . 1 1 12 12 LEU HD12 H 1 .535 . . 2 . . . . . . . . 2198 1 66 . 1 1 12 12 LEU HD13 H 1 .535 . . 2 . . . . . . . . 2198 1 67 . 1 1 12 12 LEU HD21 H 1 .295 . . 2 . . . . . . . . 2198 1 68 . 1 1 12 12 LEU HD22 H 1 .295 . . 2 . . . . . . . . 2198 1 69 . 1 1 12 12 LEU HD23 H 1 .295 . . 2 . . . . . . . . 2198 1 70 . 1 1 13 13 VAL H H 1 7.22 . . 1 . . . . . . . . 2198 1 71 . 1 1 13 13 VAL HA H 1 4.62 . . 1 . . . . . . . . 2198 1 72 . 1 1 13 13 VAL HB H 1 2.17 . . 1 . . . . . . . . 2198 1 73 . 1 1 13 13 VAL HG11 H 1 .775 . . 2 . . . . . . . . 2198 1 74 . 1 1 13 13 VAL HG12 H 1 .775 . . 2 . . . . . . . . 2198 1 75 . 1 1 13 13 VAL HG13 H 1 .775 . . 2 . . . . . . . . 2198 1 76 . 1 1 13 13 VAL HG21 H 1 .56 . . 2 . . . . . . . . 2198 1 77 . 1 1 13 13 VAL HG22 H 1 .56 . . 2 . . . . . . . . 2198 1 78 . 1 1 13 13 VAL HG23 H 1 .56 . . 2 . . . . . . . . 2198 1 79 . 1 1 14 14 PHE H H 1 8.85 . . 1 . . . . . . . . 2198 1 80 . 1 1 14 14 PHE HA H 1 5 . . 1 . . . . . . . . 2198 1 81 . 1 1 14 14 PHE HB2 H 1 2.595 . . 2 . . . . . . . . 2198 1 82 . 1 1 14 14 PHE HB3 H 1 3.08 . . 2 . . . . . . . . 2198 1 83 . 1 1 14 14 PHE HD1 H 1 6.92 . . 1 . . . . . . . . 2198 1 84 . 1 1 14 14 PHE HD2 H 1 6.92 . . 1 . . . . . . . . 2198 1 85 . 1 1 14 14 PHE HE1 H 1 7.22 . . 1 . . . . . . . . 2198 1 86 . 1 1 14 14 PHE HE2 H 1 7.22 . . 1 . . . . . . . . 2198 1 87 . 1 1 14 14 PHE HZ H 1 7.29 . . 1 . . . . . . . . 2198 1 88 . 1 1 15 15 GLU H H 1 8.655 . . 1 . . . . . . . . 2198 1 89 . 1 1 15 15 GLU HA H 1 5.02 . . 1 . . . . . . . . 2198 1 90 . 1 1 15 15 GLU HB2 H 1 1.715 . . 2 . . . . . . . . 2198 1 91 . 1 1 15 15 GLU HB3 H 1 2.03 . . 2 . . . . . . . . 2198 1 92 . 1 1 16 16 PRO HA H 1 4.94 . . 1 . . . . . . . . 2198 1 93 . 1 1 16 16 PRO HB2 H 1 2.28 . . 2 . . . . . . . . 2198 1 94 . 1 1 16 16 PRO HB3 H 1 2.5 . . 2 . . . . . . . . 2198 1 95 . 1 1 17 17 ALA H H 1 8.4 . . 1 . . . . . . . . 2198 1 96 . 1 1 17 17 ALA HA H 1 4.16 . . 1 . . . . . . . . 2198 1 97 . 1 1 17 17 ALA HB1 H 1 1.74 . . 1 . . . . . . . . 2198 1 98 . 1 1 17 17 ALA HB2 H 1 1.74 . . 1 . . . . . . . . 2198 1 99 . 1 1 17 17 ALA HB3 H 1 1.74 . . 1 . . . . . . . . 2198 1 100 . 1 1 18 18 THR H H 1 7.68 . . 1 . . . . . . . . 2198 1 101 . 1 1 18 18 THR HA H 1 5.275 . . 1 . . . . . . . . 2198 1 102 . 1 1 18 18 THR HB H 1 3.875 . . 1 . . . . . . . . 2198 1 103 . 1 1 18 18 THR HG21 H 1 1.05 . . 1 . . . . . . . . 2198 1 104 . 1 1 18 18 THR HG22 H 1 1.05 . . 1 . . . . . . . . 2198 1 105 . 1 1 18 18 THR HG23 H 1 1.05 . . 1 . . . . . . . . 2198 1 106 . 1 1 19 19 VAL H H 1 8.015 . . 1 . . . . . . . . 2198 1 107 . 1 1 19 19 VAL HA H 1 4.56 . . 1 . . . . . . . . 2198 1 108 . 1 1 19 19 VAL HB H 1 1.73 . . 1 . . . . . . . . 2198 1 109 . 1 1 19 19 VAL HG11 H 1 .76 . . 2 . . . . . . . . 2198 1 110 . 1 1 19 19 VAL HG12 H 1 .76 . . 2 . . . . . . . . 2198 1 111 . 1 1 19 19 VAL HG13 H 1 .76 . . 2 . . . . . . . . 2198 1 112 . 1 1 19 19 VAL HG21 H 1 .715 . . 2 . . . . . . . . 2198 1 113 . 1 1 19 19 VAL HG22 H 1 .715 . . 2 . . . . . . . . 2198 1 114 . 1 1 19 19 VAL HG23 H 1 .715 . . 2 . . . . . . . . 2198 1 115 . 1 1 20 20 THR H H 1 8.205 . . 1 . . . . . . . . 2198 1 116 . 1 1 20 20 THR HA H 1 5.46 . . 1 . . . . . . . . 2198 1 117 . 1 1 20 20 THR HB H 1 3.8 . . 1 . . . . . . . . 2198 1 118 . 1 1 20 20 THR HG21 H 1 .98 . . 1 . . . . . . . . 2198 1 119 . 1 1 20 20 THR HG22 H 1 .98 . . 1 . . . . . . . . 2198 1 120 . 1 1 20 20 THR HG23 H 1 .98 . . 1 . . . . . . . . 2198 1 121 . 1 1 21 21 ILE H H 1 9.18 . . 1 . . . . . . . . 2198 1 122 . 1 1 21 21 ILE HA H 1 4.71 . . 1 . . . . . . . . 2198 1 123 . 1 1 21 21 ILE HB H 1 2.18 . . 1 . . . . . . . . 2198 1 124 . 1 1 21 21 ILE HG12 H 1 1.04 . . 2 . . . . . . . . 2198 1 125 . 1 1 21 21 ILE HG13 H 1 .4 . . 2 . . . . . . . . 2198 1 126 . 1 1 21 21 ILE HG21 H 1 .61 . . 1 . . . . . . . . 2198 1 127 . 1 1 21 21 ILE HG22 H 1 .61 . . 1 . . . . . . . . 2198 1 128 . 1 1 21 21 ILE HG23 H 1 .61 . . 1 . . . . . . . . 2198 1 129 . 1 1 21 21 ILE HD11 H 1 .295 . . 1 . . . . . . . . 2198 1 130 . 1 1 21 21 ILE HD12 H 1 .295 . . 1 . . . . . . . . 2198 1 131 . 1 1 21 21 ILE HD13 H 1 .295 . . 1 . . . . . . . . 2198 1 132 . 1 1 22 22 LYS H H 1 8.64 . . 1 . . . . . . . . 2198 1 133 . 1 1 22 22 LYS HA H 1 4.79 . . 1 . . . . . . . . 2198 1 134 . 1 1 22 22 LYS HB2 H 1 1.78 . . 2 . . . . . . . . 2198 1 135 . 1 1 22 22 LYS HB3 H 1 1.705 . . 2 . . . . . . . . 2198 1 136 . 1 1 22 22 LYS HG2 H 1 1.47 . . 1 . . . . . . . . 2198 1 137 . 1 1 22 22 LYS HG3 H 1 1.47 . . 1 . . . . . . . . 2198 1 138 . 1 1 23 23 ALA H H 1 8.52 . . 1 . . . . . . . . 2198 1 139 . 1 1 23 23 ALA HA H 1 3.715 . . 1 . . . . . . . . 2198 1 140 . 1 1 23 23 ALA HB1 H 1 1.2 . . 1 . . . . . . . . 2198 1 141 . 1 1 23 23 ALA HB2 H 1 1.2 . . 1 . . . . . . . . 2198 1 142 . 1 1 23 23 ALA HB3 H 1 1.2 . . 1 . . . . . . . . 2198 1 143 . 1 1 24 24 GLY H H 1 9.46 . . 1 . . . . . . . . 2198 1 144 . 1 1 24 24 GLY HA2 H 1 3.56 . . 2 . . . . . . . . 2198 1 145 . 1 1 24 24 GLY HA3 H 1 4.39 . . 2 . . . . . . . . 2198 1 146 . 1 1 25 25 ASP H H 1 8.29 . . 1 . . . . . . . . 2198 1 147 . 1 1 25 25 ASP HA H 1 4.79 . . 1 . . . . . . . . 2198 1 148 . 1 1 25 25 ASP HB2 H 1 3.1 . . 2 . . . . . . . . 2198 1 149 . 1 1 25 25 ASP HB3 H 1 2.855 . . 2 . . . . . . . . 2198 1 150 . 1 1 26 26 SER H H 1 8.455 . . 1 . . . . . . . . 2198 1 151 . 1 1 26 26 SER HA H 1 5.52 . . 1 . . . . . . . . 2198 1 152 . 1 1 26 26 SER HB2 H 1 3.45 . . 2 . . . . . . . . 2198 1 153 . 1 1 26 26 SER HB3 H 1 3.39 . . 2 . . . . . . . . 2198 1 154 . 1 1 27 27 VAL H H 1 8.655 . . 1 . . . . . . . . 2198 1 155 . 1 1 27 27 VAL HA H 1 4.115 . . 1 . . . . . . . . 2198 1 156 . 1 1 27 27 VAL HB H 1 1.19 . . 1 . . . . . . . . 2198 1 157 . 1 1 27 27 VAL HG11 H 1 .37 . . 2 . . . . . . . . 2198 1 158 . 1 1 27 27 VAL HG12 H 1 .37 . . 2 . . . . . . . . 2198 1 159 . 1 1 27 27 VAL HG13 H 1 .37 . . 2 . . . . . . . . 2198 1 160 . 1 1 27 27 VAL HG21 H 1 .68 . . 2 . . . . . . . . 2198 1 161 . 1 1 27 27 VAL HG22 H 1 .68 . . 2 . . . . . . . . 2198 1 162 . 1 1 27 27 VAL HG23 H 1 .68 . . 2 . . . . . . . . 2198 1 163 . 1 1 28 28 THR H H 1 8.12 . . 1 . . . . . . . . 2198 1 164 . 1 1 28 28 THR HA H 1 5.085 . . 1 . . . . . . . . 2198 1 165 . 1 1 28 28 THR HB H 1 3.71 . . 1 . . . . . . . . 2198 1 166 . 1 1 28 28 THR HG21 H 1 .98 . . 1 . . . . . . . . 2198 1 167 . 1 1 28 28 THR HG22 H 1 .98 . . 1 . . . . . . . . 2198 1 168 . 1 1 28 28 THR HG23 H 1 .98 . . 1 . . . . . . . . 2198 1 169 . 1 1 29 29 TRP H H 1 9.95 . . 1 . . . . . . . . 2198 1 170 . 1 1 29 29 TRP HA H 1 5.68 . . 1 . . . . . . . . 2198 1 171 . 1 1 29 29 TRP HB2 H 1 3.25 . . 2 . . . . . . . . 2198 1 172 . 1 1 29 29 TRP HB3 H 1 2.93 . . 2 . . . . . . . . 2198 1 173 . 1 1 29 29 TRP HD1 H 1 6.84 . . 1 . . . . . . . . 2198 1 174 . 1 1 29 29 TRP HE1 H 1 9.58 . . 1 . . . . . . . . 2198 1 175 . 1 1 29 29 TRP HE3 H 1 7.81 . . 1 . . . . . . . . 2198 1 176 . 1 1 29 29 TRP HZ2 H 1 6.1 . . 1 . . . . . . . . 2198 1 177 . 1 1 29 29 TRP HZ3 H 1 6.86 . . 1 . . . . . . . . 2198 1 178 . 1 1 29 29 TRP HH2 H 1 6.975 . . 1 . . . . . . . . 2198 1 179 . 1 1 30 30 THR H H 1 8.4 . . 1 . . . . . . . . 2198 1 180 . 1 1 30 30 THR HA H 1 4.825 . . 1 . . . . . . . . 2198 1 181 . 1 1 30 30 THR HB H 1 3.74 . . 1 . . . . . . . . 2198 1 182 . 1 1 30 30 THR HG21 H 1 1.105 . . 1 . . . . . . . . 2198 1 183 . 1 1 30 30 THR HG22 H 1 1.105 . . 1 . . . . . . . . 2198 1 184 . 1 1 30 30 THR HG23 H 1 1.105 . . 1 . . . . . . . . 2198 1 185 . 1 1 31 31 ASN H H 1 9.245 . . 1 . . . . . . . . 2198 1 186 . 1 1 31 31 ASN HA H 1 5.155 . . 1 . . . . . . . . 2198 1 187 . 1 1 31 31 ASN HB2 H 1 2.79 . . 1 . . . . . . . . 2198 1 188 . 1 1 31 31 ASN HB3 H 1 2.79 . . 1 . . . . . . . . 2198 1 189 . 1 1 31 31 ASN HD21 H 1 5.105 . . 2 . . . . . . . . 2198 1 190 . 1 1 31 31 ASN HD22 H 1 6.68 . . 2 . . . . . . . . 2198 1 191 . 1 1 32 32 ASN H H 1 8.915 . . 1 . . . . . . . . 2198 1 192 . 1 1 32 32 ASN HA H 1 5.175 . . 1 . . . . . . . . 2198 1 193 . 1 1 32 32 ASN HB2 H 1 2.445 . . 2 . . . . . . . . 2198 1 194 . 1 1 32 32 ASN HB3 H 1 3.48 . . 2 . . . . . . . . 2198 1 195 . 1 1 32 32 ASN HD21 H 1 7.78 . . 2 . . . . . . . . 2198 1 196 . 1 1 32 32 ASN HD22 H 1 7.93 . . 2 . . . . . . . . 2198 1 197 . 1 1 33 33 ALA H H 1 8.975 . . 1 . . . . . . . . 2198 1 198 . 1 1 33 33 ALA HA H 1 4.47 . . 1 . . . . . . . . 2198 1 199 . 1 1 33 33 ALA HB1 H 1 1.28 . . 1 . . . . . . . . 2198 1 200 . 1 1 33 33 ALA HB2 H 1 1.28 . . 1 . . . . . . . . 2198 1 201 . 1 1 33 33 ALA HB3 H 1 1.28 . . 1 . . . . . . . . 2198 1 202 . 1 1 34 34 GLY H H 1 8.765 . . 1 . . . . . . . . 2198 1 203 . 1 1 34 34 GLY HA2 H 1 3.42 . . 2 . . . . . . . . 2198 1 204 . 1 1 34 34 GLY HA3 H 1 3.54 . . 2 . . . . . . . . 2198 1 205 . 1 1 35 35 PHE H H 1 5.73 . . 1 . . . . . . . . 2198 1 206 . 1 1 35 35 PHE HA H 1 3.19 . . 1 . . . . . . . . 2198 1 207 . 1 1 35 35 PHE HB2 H 1 3.135 . . 1 . . . . . . . . 2198 1 208 . 1 1 35 35 PHE HB3 H 1 3.135 . . 1 . . . . . . . . 2198 1 209 . 1 1 35 35 PHE HD1 H 1 6.775 . . 1 . . . . . . . . 2198 1 210 . 1 1 35 35 PHE HD2 H 1 6.775 . . 1 . . . . . . . . 2198 1 211 . 1 1 35 35 PHE HE1 H 1 7.22 . . 1 . . . . . . . . 2198 1 212 . 1 1 35 35 PHE HE2 H 1 7.22 . . 1 . . . . . . . . 2198 1 213 . 1 1 35 35 PHE HZ H 1 7.375 . . 1 . . . . . . . . 2198 1 214 . 1 1 36 36 PRO HA H 1 4.97 . . 1 . . . . . . . . 2198 1 215 . 1 1 36 36 PRO HB2 H 1 1.48 . . 2 . . . . . . . . 2198 1 216 . 1 1 36 36 PRO HB3 H 1 2.41 . . 2 . . . . . . . . 2198 1 217 . 1 1 37 37 HIS H H 1 7.285 . . 1 . . . . . . . . 2198 1 218 . 1 1 37 37 HIS HA H 1 5.69 . . 1 . . . . . . . . 2198 1 219 . 1 1 37 37 HIS HB2 H 1 2.575 . . 2 . . . . . . . . 2198 1 220 . 1 1 37 37 HIS HB3 H 1 3.62 . . 2 . . . . . . . . 2198 1 221 . 1 1 37 37 HIS HD2 H 1 7.72 . . 1 . . . . . . . . 2198 1 222 . 1 1 37 37 HIS HE1 H 1 7.07 . . 1 . . . . . . . . 2198 1 223 . 1 1 37 37 HIS HE2 H 1 9.855 . . 1 . . . . . . . . 2198 1 224 . 1 1 38 38 ASN H H 1 10.03 . . 1 . . . . . . . . 2198 1 225 . 1 1 38 38 ASN HA H 1 4.47 . . 1 . . . . . . . . 2198 1 226 . 1 1 38 38 ASN HB2 H 1 2.64 . . 2 . . . . . . . . 2198 1 227 . 1 1 38 38 ASN HB3 H 1 3.64 . . 2 . . . . . . . . 2198 1 228 . 1 1 38 38 ASN HD21 H 1 6.58 . . 2 . . . . . . . . 2198 1 229 . 1 1 38 38 ASN HD22 H 1 7.97 . . 2 . . . . . . . . 2198 1 230 . 1 1 39 39 ILE H H 1 6.445 . . 1 . . . . . . . . 2198 1 231 . 1 1 39 39 ILE HA H 1 4.045 . . 1 . . . . . . . . 2198 1 232 . 1 1 39 39 ILE HB H 1 1.03 . . 1 . . . . . . . . 2198 1 233 . 1 1 39 39 ILE HG12 H 1 .94 . . 2 . . . . . . . . 2198 1 234 . 1 1 39 39 ILE HG13 H 1 .135 . . 2 . . . . . . . . 2198 1 235 . 1 1 39 39 ILE HG21 H 1 -.59 . . 1 . . . . . . . . 2198 1 236 . 1 1 39 39 ILE HG22 H 1 -.59 . . 1 . . . . . . . . 2198 1 237 . 1 1 39 39 ILE HG23 H 1 -.59 . . 1 . . . . . . . . 2198 1 238 . 1 1 39 39 ILE HD11 H 1 .305 . . 1 . . . . . . . . 2198 1 239 . 1 1 39 39 ILE HD12 H 1 .305 . . 1 . . . . . . . . 2198 1 240 . 1 1 39 39 ILE HD13 H 1 .305 . . 1 . . . . . . . . 2198 1 241 . 1 1 40 40 VAL H H 1 8.865 . . 1 . . . . . . . . 2198 1 242 . 1 1 40 40 VAL HA H 1 3.915 . . 1 . . . . . . . . 2198 1 243 . 1 1 40 40 VAL HB H 1 .77 . . 1 . . . . . . . . 2198 1 244 . 1 1 40 40 VAL HG11 H 1 .62 . . 2 . . . . . . . . 2198 1 245 . 1 1 40 40 VAL HG12 H 1 .62 . . 2 . . . . . . . . 2198 1 246 . 1 1 40 40 VAL HG13 H 1 .62 . . 2 . . . . . . . . 2198 1 247 . 1 1 40 40 VAL HG21 H 1 .565 . . 2 . . . . . . . . 2198 1 248 . 1 1 40 40 VAL HG22 H 1 .565 . . 2 . . . . . . . . 2198 1 249 . 1 1 40 40 VAL HG23 H 1 .565 . . 2 . . . . . . . . 2198 1 250 . 1 1 41 41 PHE H H 1 8.495 . . 1 . . . . . . . . 2198 1 251 . 1 1 41 41 PHE HA H 1 4.295 . . 1 . . . . . . . . 2198 1 252 . 1 1 41 41 PHE HB2 H 1 2.64 . . 2 . . . . . . . . 2198 1 253 . 1 1 41 41 PHE HB3 H 1 2.985 . . 2 . . . . . . . . 2198 1 254 . 1 1 41 41 PHE HD1 H 1 7.065 . . 1 . . . . . . . . 2198 1 255 . 1 1 41 41 PHE HD2 H 1 7.065 . . 1 . . . . . . . . 2198 1 256 . 1 1 41 41 PHE HE1 H 1 6.885 . . 1 . . . . . . . . 2198 1 257 . 1 1 41 41 PHE HE2 H 1 6.885 . . 1 . . . . . . . . 2198 1 258 . 1 1 42 42 ASP H H 1 8.435 . . 1 . . . . . . . . 2198 1 259 . 1 1 42 42 ASP HA H 1 4.575 . . 1 . . . . . . . . 2198 1 260 . 1 1 42 42 ASP HB2 H 1 3.05 . . 2 . . . . . . . . 2198 1 261 . 1 1 42 42 ASP HB3 H 1 2.515 . . 2 . . . . . . . . 2198 1 262 . 1 1 43 43 GLU H H 1 8.875 . . 1 . . . . . . . . 2198 1 263 . 1 1 43 43 GLU HA H 1 4.015 . . 1 . . . . . . . . 2198 1 264 . 1 1 43 43 GLU HB2 H 1 2.13 . . 2 . . . . . . . . 2198 1 265 . 1 1 43 43 GLU HB3 H 1 2.17 . . 2 . . . . . . . . 2198 1 266 . 1 1 44 44 ASP H H 1 8.575 . . 1 . . . . . . . . 2198 1 267 . 1 1 44 44 ASP HA H 1 4.86 . . 1 . . . . . . . . 2198 1 268 . 1 1 44 44 ASP HB2 H 1 2.855 . . 2 . . . . . . . . 2198 1 269 . 1 1 44 44 ASP HB3 H 1 2.65 . . 2 . . . . . . . . 2198 1 270 . 1 1 45 45 ALA H H 1 8.41 . . 1 . . . . . . . . 2198 1 271 . 1 1 45 45 ALA HA H 1 4.73 . . 1 . . . . . . . . 2198 1 272 . 1 1 45 45 ALA HB1 H 1 1.435 . . 1 . . . . . . . . 2198 1 273 . 1 1 45 45 ALA HB2 H 1 1.435 . . 1 . . . . . . . . 2198 1 274 . 1 1 45 45 ALA HB3 H 1 1.435 . . 1 . . . . . . . . 2198 1 275 . 1 1 46 46 VAL H H 1 7.015 . . 1 . . . . . . . . 2198 1 276 . 1 1 46 46 VAL HA H 1 5.075 . . 1 . . . . . . . . 2198 1 277 . 1 1 46 46 VAL HB H 1 1.915 . . 1 . . . . . . . . 2198 1 278 . 1 1 46 46 VAL HG11 H 1 1.31 . . 2 . . . . . . . . 2198 1 279 . 1 1 46 46 VAL HG12 H 1 1.31 . . 2 . . . . . . . . 2198 1 280 . 1 1 46 46 VAL HG13 H 1 1.31 . . 2 . . . . . . . . 2198 1 281 . 1 1 46 46 VAL HG21 H 1 .885 . . 2 . . . . . . . . 2198 1 282 . 1 1 46 46 VAL HG22 H 1 .885 . . 2 . . . . . . . . 2198 1 283 . 1 1 46 46 VAL HG23 H 1 .885 . . 2 . . . . . . . . 2198 1 284 . 1 1 47 47 PRO HA H 1 4.28 . . 1 . . . . . . . . 2198 1 285 . 1 1 47 47 PRO HB2 H 1 1.555 . . 2 . . . . . . . . 2198 1 286 . 1 1 47 47 PRO HB3 H 1 2.365 . . 2 . . . . . . . . 2198 1 287 . 1 1 47 47 PRO HD2 H 1 2.355 . . 2 . . . . . . . . 2198 1 288 . 1 1 47 47 PRO HD3 H 1 2.675 . . 2 . . . . . . . . 2198 1 289 . 1 1 48 48 ALA H H 1 8.25 . . 1 . . . . . . . . 2198 1 290 . 1 1 48 48 ALA HA H 1 4.145 . . 1 . . . . . . . . 2198 1 291 . 1 1 48 48 ALA HB1 H 1 1.36 . . 1 . . . . . . . . 2198 1 292 . 1 1 48 48 ALA HB2 H 1 1.36 . . 1 . . . . . . . . 2198 1 293 . 1 1 48 48 ALA HB3 H 1 1.36 . . 1 . . . . . . . . 2198 1 294 . 1 1 49 49 GLY H H 1 8.62 . . 1 . . . . . . . . 2198 1 295 . 1 1 49 49 GLY HA2 H 1 3.62 . . 2 . . . . . . . . 2198 1 296 . 1 1 49 49 GLY HA3 H 1 4.205 . . 2 . . . . . . . . 2198 1 297 . 1 1 50 50 VAL H H 1 7.635 . . 1 . . . . . . . . 2198 1 298 . 1 1 50 50 VAL HA H 1 3.965 . . 1 . . . . . . . . 2198 1 299 . 1 1 50 50 VAL HB H 1 2.16 . . 1 . . . . . . . . 2198 1 300 . 1 1 50 50 VAL HG11 H 1 .91 . . 1 . . . . . . . . 2198 1 301 . 1 1 50 50 VAL HG12 H 1 .91 . . 1 . . . . . . . . 2198 1 302 . 1 1 50 50 VAL HG13 H 1 .91 . . 1 . . . . . . . . 2198 1 303 . 1 1 50 50 VAL HG21 H 1 .91 . . 1 . . . . . . . . 2198 1 304 . 1 1 50 50 VAL HG22 H 1 .91 . . 1 . . . . . . . . 2198 1 305 . 1 1 50 50 VAL HG23 H 1 .91 . . 1 . . . . . . . . 2198 1 306 . 1 1 51 51 ASN H H 1 8.44 . . 1 . . . . . . . . 2198 1 307 . 1 1 51 51 ASN HA H 1 4.885 . . 1 . . . . . . . . 2198 1 308 . 1 1 51 51 ASN HB2 H 1 2.745 . . 2 . . . . . . . . 2198 1 309 . 1 1 51 51 ASN HB3 H 1 2.975 . . 2 . . . . . . . . 2198 1 310 . 1 1 51 51 ASN HD21 H 1 7.09 . . 2 . . . . . . . . 2198 1 311 . 1 1 51 51 ASN HD22 H 1 7.63 . . 2 . . . . . . . . 2198 1 312 . 1 1 52 52 ALA H H 1 9.175 . . 1 . . . . . . . . 2198 1 313 . 1 1 52 52 ALA HA H 1 3.8 . . 1 . . . . . . . . 2198 1 314 . 1 1 52 52 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 2198 1 315 . 1 1 52 52 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 2198 1 316 . 1 1 52 52 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 2198 1 317 . 1 1 53 53 ASP H H 1 8.245 . . 1 . . . . . . . . 2198 1 318 . 1 1 53 53 ASP HA H 1 4.375 . . 1 . . . . . . . . 2198 1 319 . 1 1 53 53 ASP HB2 H 1 2.82 . . 2 . . . . . . . . 2198 1 320 . 1 1 53 53 ASP HB3 H 1 2.72 . . 2 . . . . . . . . 2198 1 321 . 1 1 54 54 ALA H H 1 7.425 . . 1 . . . . . . . . 2198 1 322 . 1 1 54 54 ALA HA H 1 4.18 . . 1 . . . . . . . . 2198 1 323 . 1 1 54 54 ALA HB1 H 1 1.43 . . 1 . . . . . . . . 2198 1 324 . 1 1 54 54 ALA HB2 H 1 1.43 . . 1 . . . . . . . . 2198 1 325 . 1 1 54 54 ALA HB3 H 1 1.43 . . 1 . . . . . . . . 2198 1 326 . 1 1 55 55 LEU H H 1 7 . . 1 . . . . . . . . 2198 1 327 . 1 1 55 55 LEU HA H 1 4.04 . . 1 . . . . . . . . 2198 1 328 . 1 1 55 55 LEU HB2 H 1 1.165 . . 2 . . . . . . . . 2198 1 329 . 1 1 55 55 LEU HB3 H 1 .64 . . 2 . . . . . . . . 2198 1 330 . 1 1 55 55 LEU HG H 1 1.285 . . 1 . . . . . . . . 2198 1 331 . 1 1 55 55 LEU HD11 H 1 .355 . . 2 . . . . . . . . 2198 1 332 . 1 1 55 55 LEU HD12 H 1 .355 . . 2 . . . . . . . . 2198 1 333 . 1 1 55 55 LEU HD13 H 1 .355 . . 2 . . . . . . . . 2198 1 334 . 1 1 55 55 LEU HD21 H 1 .065 . . 2 . . . . . . . . 2198 1 335 . 1 1 55 55 LEU HD22 H 1 .065 . . 2 . . . . . . . . 2198 1 336 . 1 1 55 55 LEU HD23 H 1 .065 . . 2 . . . . . . . . 2198 1 337 . 1 1 56 56 SER H H 1 7.47 . . 1 . . . . . . . . 2198 1 338 . 1 1 56 56 SER HA H 1 4.32 . . 1 . . . . . . . . 2198 1 339 . 1 1 56 56 SER HB2 H 1 4.1 . . 2 . . . . . . . . 2198 1 340 . 1 1 56 56 SER HB3 H 1 3.89 . . 2 . . . . . . . . 2198 1 341 . 1 1 57 57 HIS H H 1 9.46 . . 1 . . . . . . . . 2198 1 342 . 1 1 57 57 HIS HA H 1 4.415 . . 1 . . . . . . . . 2198 1 343 . 1 1 57 57 HIS HB2 H 1 .93 . . 2 . . . . . . . . 2198 1 344 . 1 1 57 57 HIS HB3 H 1 2.41 . . 2 . . . . . . . . 2198 1 345 . 1 1 57 57 HIS HD2 H 1 8.29 . . 1 . . . . . . . . 2198 1 346 . 1 1 57 57 HIS HE1 H 1 7.05 . . 1 . . . . . . . . 2198 1 347 . 1 1 58 58 ASP H H 1 8.635 . . 1 . . . . . . . . 2198 1 348 . 1 1 58 58 ASP HA H 1 4.09 . . 1 . . . . . . . . 2198 1 349 . 1 1 58 58 ASP HB2 H 1 2.53 . . 1 . . . . . . . . 2198 1 350 . 1 1 58 58 ASP HB3 H 1 2.53 . . 1 . . . . . . . . 2198 1 351 . 1 1 59 59 ASP H H 1 7.99 . . 1 . . . . . . . . 2198 1 352 . 1 1 59 59 ASP HA H 1 4.32 . . 1 . . . . . . . . 2198 1 353 . 1 1 59 59 ASP HB2 H 1 2.5 . . 2 . . . . . . . . 2198 1 354 . 1 1 59 59 ASP HB3 H 1 2.13 . . 2 . . . . . . . . 2198 1 355 . 1 1 60 60 TYR H H 1 8.345 . . 1 . . . . . . . . 2198 1 356 . 1 1 60 60 TYR HA H 1 4.59 . . 1 . . . . . . . . 2198 1 357 . 1 1 60 60 TYR HB2 H 1 2.775 . . 2 . . . . . . . . 2198 1 358 . 1 1 60 60 TYR HB3 H 1 2.96 . . 2 . . . . . . . . 2198 1 359 . 1 1 60 60 TYR HD1 H 1 7 . . 1 . . . . . . . . 2198 1 360 . 1 1 60 60 TYR HD2 H 1 7 . . 1 . . . . . . . . 2198 1 361 . 1 1 60 60 TYR HE1 H 1 6.74 . . 1 . . . . . . . . 2198 1 362 . 1 1 60 60 TYR HE2 H 1 6.74 . . 1 . . . . . . . . 2198 1 363 . 1 1 61 61 LEU H H 1 9.39 . . 1 . . . . . . . . 2198 1 364 . 1 1 61 61 LEU HA H 1 4.455 . . 1 . . . . . . . . 2198 1 365 . 1 1 61 61 LEU HB2 H 1 1.63 . . 2 . . . . . . . . 2198 1 366 . 1 1 61 61 LEU HB3 H 1 1.24 . . 2 . . . . . . . . 2198 1 367 . 1 1 61 61 LEU HG H 1 1.375 . . 1 . . . . . . . . 2198 1 368 . 1 1 61 61 LEU HD11 H 1 .555 . . 2 . . . . . . . . 2198 1 369 . 1 1 61 61 LEU HD12 H 1 .555 . . 2 . . . . . . . . 2198 1 370 . 1 1 61 61 LEU HD13 H 1 .555 . . 2 . . . . . . . . 2198 1 371 . 1 1 61 61 LEU HD21 H 1 .455 . . 2 . . . . . . . . 2198 1 372 . 1 1 61 61 LEU HD22 H 1 .455 . . 2 . . . . . . . . 2198 1 373 . 1 1 61 61 LEU HD23 H 1 .455 . . 2 . . . . . . . . 2198 1 374 . 1 1 62 62 ASN H H 1 8.385 . . 1 . . . . . . . . 2198 1 375 . 1 1 62 62 ASN HA H 1 4.705 . . 1 . . . . . . . . 2198 1 376 . 1 1 62 62 ASN HB2 H 1 2.69 . . 1 . . . . . . . . 2198 1 377 . 1 1 62 62 ASN HB3 H 1 2.69 . . 1 . . . . . . . . 2198 1 378 . 1 1 62 62 ASN HD21 H 1 6.72 . . 2 . . . . . . . . 2198 1 379 . 1 1 62 62 ASN HD22 H 1 7.505 . . 2 . . . . . . . . 2198 1 380 . 1 1 63 63 ALA H H 1 8.22 . . 1 . . . . . . . . 2198 1 381 . 1 1 63 63 ALA HA H 1 4.59 . . 1 . . . . . . . . 2198 1 382 . 1 1 63 63 ALA HB1 H 1 1.265 . . 1 . . . . . . . . 2198 1 383 . 1 1 63 63 ALA HB2 H 1 1.265 . . 1 . . . . . . . . 2198 1 384 . 1 1 63 63 ALA HB3 H 1 1.265 . . 1 . . . . . . . . 2198 1 385 . 1 1 64 64 PRO HA H 1 3.7 . . 1 . . . . . . . . 2198 1 386 . 1 1 64 64 PRO HB2 H 1 1.955 . . 2 . . . . . . . . 2198 1 387 . 1 1 64 64 PRO HB3 H 1 2.37 . . 2 . . . . . . . . 2198 1 388 . 1 1 64 64 PRO HG2 H 1 1.88 . . 2 . . . . . . . . 2198 1 389 . 1 1 64 64 PRO HG3 H 1 1.64 . . 2 . . . . . . . . 2198 1 390 . 1 1 64 64 PRO HD2 H 1 3.49 . . 2 . . . . . . . . 2198 1 391 . 1 1 64 64 PRO HD3 H 1 3.59 . . 2 . . . . . . . . 2198 1 392 . 1 1 65 65 GLY H H 1 8.43 . . 1 . . . . . . . . 2198 1 393 . 1 1 65 65 GLY HA2 H 1 3.575 . . 2 . . . . . . . . 2198 1 394 . 1 1 65 65 GLY HA3 H 1 4.195 . . 2 . . . . . . . . 2198 1 395 . 1 1 66 66 GLU H H 1 7.32 . . 1 . . . . . . . . 2198 1 396 . 1 1 66 66 GLU HA H 1 4.2 . . 1 . . . . . . . . 2198 1 397 . 1 1 66 66 GLU HB2 H 1 1.965 . . 2 . . . . . . . . 2198 1 398 . 1 1 66 66 GLU HB3 H 1 2.07 . . 2 . . . . . . . . 2198 1 399 . 1 1 67 67 SER H H 1 8.58 . . 1 . . . . . . . . 2198 1 400 . 1 1 67 67 SER HA H 1 5.965 . . 1 . . . . . . . . 2198 1 401 . 1 1 67 67 SER HB2 H 1 3.72 . . 2 . . . . . . . . 2198 1 402 . 1 1 67 67 SER HB3 H 1 3.68 . . 2 . . . . . . . . 2198 1 403 . 1 1 68 68 TYR H H 1 8.9 . . 1 . . . . . . . . 2198 1 404 . 1 1 68 68 TYR HA H 1 4.99 . . 1 . . . . . . . . 2198 1 405 . 1 1 68 68 TYR HB2 H 1 2.455 . . 2 . . . . . . . . 2198 1 406 . 1 1 68 68 TYR HB3 H 1 2.89 . . 2 . . . . . . . . 2198 1 407 . 1 1 68 68 TYR HD1 H 1 7.275 . . 1 . . . . . . . . 2198 1 408 . 1 1 68 68 TYR HD2 H 1 7.275 . . 1 . . . . . . . . 2198 1 409 . 1 1 68 68 TYR HE1 H 1 7.05 . . 1 . . . . . . . . 2198 1 410 . 1 1 68 68 TYR HE2 H 1 7.05 . . 1 . . . . . . . . 2198 1 411 . 1 1 69 69 THR H H 1 7.79 . . 1 . . . . . . . . 2198 1 412 . 1 1 69 69 THR HA H 1 5.54 . . 1 . . . . . . . . 2198 1 413 . 1 1 69 69 THR HB H 1 3.57 . . 1 . . . . . . . . 2198 1 414 . 1 1 69 69 THR HG21 H 1 .905 . . 1 . . . . . . . . 2198 1 415 . 1 1 69 69 THR HG22 H 1 .905 . . 1 . . . . . . . . 2198 1 416 . 1 1 69 69 THR HG23 H 1 .905 . . 1 . . . . . . . . 2198 1 417 . 1 1 70 70 ALA H H 1 8.62 . . 1 . . . . . . . . 2198 1 418 . 1 1 70 70 ALA HA H 1 4.46 . . 1 . . . . . . . . 2198 1 419 . 1 1 70 70 ALA HB1 H 1 1.13 . . 1 . . . . . . . . 2198 1 420 . 1 1 70 70 ALA HB2 H 1 1.13 . . 1 . . . . . . . . 2198 1 421 . 1 1 70 70 ALA HB3 H 1 1.13 . . 1 . . . . . . . . 2198 1 422 . 1 1 71 71 LYS H H 1 7.82 . . 1 . . . . . . . . 2198 1 423 . 1 1 71 71 LYS HA H 1 4.52 . . 1 . . . . . . . . 2198 1 424 . 1 1 71 71 LYS HB2 H 1 1.435 . . 2 . . . . . . . . 2198 1 425 . 1 1 71 71 LYS HB3 H 1 1.35 . . 2 . . . . . . . . 2198 1 426 . 1 1 72 72 PHE H H 1 8.01 . . 1 . . . . . . . . 2198 1 427 . 1 1 72 72 PHE HA H 1 4.355 . . 1 . . . . . . . . 2198 1 428 . 1 1 72 72 PHE HB2 H 1 2.37 . . 2 . . . . . . . . 2198 1 429 . 1 1 72 72 PHE HB3 H 1 2.67 . . 2 . . . . . . . . 2198 1 430 . 1 1 72 72 PHE HD1 H 1 6.255 . . 1 . . . . . . . . 2198 1 431 . 1 1 72 72 PHE HD2 H 1 6.255 . . 1 . . . . . . . . 2198 1 432 . 1 1 72 72 PHE HE1 H 1 6.495 . . 1 . . . . . . . . 2198 1 433 . 1 1 72 72 PHE HE2 H 1 6.495 . . 1 . . . . . . . . 2198 1 434 . 1 1 72 72 PHE HZ H 1 7.02 . . 1 . . . . . . . . 2198 1 435 . 1 1 73 73 ASP H H 1 8.3 . . 1 . . . . . . . . 2198 1 436 . 1 1 73 73 ASP HA H 1 4.605 . . 1 . . . . . . . . 2198 1 437 . 1 1 73 73 ASP HB2 H 1 2.595 . . 2 . . . . . . . . 2198 1 438 . 1 1 73 73 ASP HB3 H 1 2.49 . . 2 . . . . . . . . 2198 1 439 . 1 1 74 74 THR H H 1 7.925 . . 1 . . . . . . . . 2198 1 440 . 1 1 74 74 THR HA H 1 4.405 . . 1 . . . . . . . . 2198 1 441 . 1 1 74 74 THR HB H 1 3.88 . . 1 . . . . . . . . 2198 1 442 . 1 1 74 74 THR HG21 H 1 1.265 . . 1 . . . . . . . . 2198 1 443 . 1 1 74 74 THR HG22 H 1 1.265 . . 1 . . . . . . . . 2198 1 444 . 1 1 74 74 THR HG23 H 1 1.265 . . 1 . . . . . . . . 2198 1 445 . 1 1 75 75 ALA H H 1 8.97 . . 1 . . . . . . . . 2198 1 446 . 1 1 75 75 ALA HA H 1 3.995 . . 1 . . . . . . . . 2198 1 447 . 1 1 75 75 ALA HB1 H 1 1.38 . . 1 . . . . . . . . 2198 1 448 . 1 1 75 75 ALA HB2 H 1 1.38 . . 1 . . . . . . . . 2198 1 449 . 1 1 75 75 ALA HB3 H 1 1.38 . . 1 . . . . . . . . 2198 1 450 . 1 1 76 76 GLY H H 1 9.195 . . 1 . . . . . . . . 2198 1 451 . 1 1 76 76 GLY HA2 H 1 3.805 . . 2 . . . . . . . . 2198 1 452 . 1 1 76 76 GLY HA3 H 1 4.46 . . 2 . . . . . . . . 2198 1 453 . 1 1 77 77 GLU H H 1 8.165 . . 1 . . . . . . . . 2198 1 454 . 1 1 77 77 GLU HA H 1 5.13 . . 1 . . . . . . . . 2198 1 455 . 1 1 77 77 GLU HB2 H 1 1.83 . . 2 . . . . . . . . 2198 1 456 . 1 1 77 77 GLU HB3 H 1 1.91 . . 2 . . . . . . . . 2198 1 457 . 1 1 78 78 TYR H H 1 9.49 . . 1 . . . . . . . . 2198 1 458 . 1 1 78 78 TYR HA H 1 5.66 . . 1 . . . . . . . . 2198 1 459 . 1 1 78 78 TYR HB2 H 1 3.09 . . 2 . . . . . . . . 2198 1 460 . 1 1 78 78 TYR HB3 H 1 3.635 . . 2 . . . . . . . . 2198 1 461 . 1 1 78 78 TYR HD1 H 1 7.155 . . 1 . . . . . . . . 2198 1 462 . 1 1 78 78 TYR HD2 H 1 7.155 . . 1 . . . . . . . . 2198 1 463 . 1 1 78 78 TYR HE1 H 1 6.66 . . 1 . . . . . . . . 2198 1 464 . 1 1 78 78 TYR HE2 H 1 6.66 . . 1 . . . . . . . . 2198 1 465 . 1 1 78 78 TYR HH H 1 10.115 . . 1 . . . . . . . . 2198 1 466 . 1 1 79 79 GLY H H 1 9.54 . . 1 . . . . . . . . 2198 1 467 . 1 1 79 79 GLY HA2 H 1 3.93 . . 2 . . . . . . . . 2198 1 468 . 1 1 79 79 GLY HA3 H 1 4.91 . . 2 . . . . . . . . 2198 1 469 . 1 1 80 80 TYR H H 1 8.44 . . 1 . . . . . . . . 2198 1 470 . 1 1 80 80 TYR HA H 1 5.15 . . 1 . . . . . . . . 2198 1 471 . 1 1 80 80 TYR HB2 H 1 1.34 . . 2 . . . . . . . . 2198 1 472 . 1 1 80 80 TYR HB3 H 1 1.46 . . 2 . . . . . . . . 2198 1 473 . 1 1 80 80 TYR HD1 H 1 6.15 . . 1 . . . . . . . . 2198 1 474 . 1 1 80 80 TYR HD2 H 1 6.15 . . 1 . . . . . . . . 2198 1 475 . 1 1 80 80 TYR HE1 H 1 5.29 . . 1 . . . . . . . . 2198 1 476 . 1 1 80 80 TYR HE2 H 1 5.29 . . 1 . . . . . . . . 2198 1 477 . 1 1 80 80 TYR HH H 1 9.68 . . 1 . . . . . . . . 2198 1 478 . 1 1 81 81 PHE H H 1 9.03 . . 1 . . . . . . . . 2198 1 479 . 1 1 81 81 PHE HA H 1 5.15 . . 1 . . . . . . . . 2198 1 480 . 1 1 81 81 PHE HB2 H 1 3.04 . . 2 . . . . . . . . 2198 1 481 . 1 1 81 81 PHE HB3 H 1 3.27 . . 2 . . . . . . . . 2198 1 482 . 1 1 81 81 PHE HD1 H 1 6.775 . . 1 . . . . . . . . 2198 1 483 . 1 1 81 81 PHE HD2 H 1 6.775 . . 1 . . . . . . . . 2198 1 484 . 1 1 81 81 PHE HE1 H 1 7.025 . . 1 . . . . . . . . 2198 1 485 . 1 1 81 81 PHE HE2 H 1 7.025 . . 1 . . . . . . . . 2198 1 486 . 1 1 81 81 PHE HZ H 1 7.24 . . 1 . . . . . . . . 2198 1 487 . 1 1 82 82 CYS H H 1 7.67 . . 1 . . . . . . . . 2198 1 488 . 1 1 82 82 CYS HA H 1 5.18 . . 1 . . . . . . . . 2198 1 489 . 1 1 82 82 CYS HB2 H 1 3.335 . . 2 . . . . . . . . 2198 1 490 . 1 1 82 82 CYS HB3 H 1 2.805 . . 2 . . . . . . . . 2198 1 491 . 1 1 83 83 GLU H H 1 10.03 . . 1 . . . . . . . . 2198 1 492 . 1 1 83 83 GLU HA H 1 4.42 . . 1 . . . . . . . . 2198 1 493 . 1 1 83 83 GLU HB2 H 1 2.36 . . 1 . . . . . . . . 2198 1 494 . 1 1 83 83 GLU HB3 H 1 2.36 . . 1 . . . . . . . . 2198 1 495 . 1 1 84 84 PRO HA H 1 4.16 . . 1 . . . . . . . . 2198 1 496 . 1 1 84 84 PRO HB2 H 1 .96 . . 2 . . . . . . . . 2198 1 497 . 1 1 84 84 PRO HB3 H 1 1.75 . . 2 . . . . . . . . 2198 1 498 . 1 1 84 84 PRO HD2 H 1 3.325 . . 2 . . . . . . . . 2198 1 499 . 1 1 84 84 PRO HD3 H 1 5.125 . . 2 . . . . . . . . 2198 1 500 . 1 1 85 85 HIS H H 1 8.255 . . 1 . . . . . . . . 2198 1 501 . 1 1 85 85 HIS HA H 1 5.165 . . 1 . . . . . . . . 2198 1 502 . 1 1 85 85 HIS HB2 H 1 3.35 . . 2 . . . . . . . . 2198 1 503 . 1 1 85 85 HIS HB3 H 1 3.78 . . 2 . . . . . . . . 2198 1 504 . 1 1 85 85 HIS HD2 H 1 7.14 . . 1 . . . . . . . . 2198 1 505 . 1 1 85 85 HIS HE1 H 1 7.75 . . 1 . . . . . . . . 2198 1 506 . 1 1 86 86 GLN H H 1 8.46 . . 1 . . . . . . . . 2198 1 507 . 1 1 86 86 GLN HA H 1 3.97 . . 1 . . . . . . . . 2198 1 508 . 1 1 86 86 GLN HB2 H 1 2.13 . . 2 . . . . . . . . 2198 1 509 . 1 1 86 86 GLN HB3 H 1 2.53 . . 2 . . . . . . . . 2198 1 510 . 1 1 86 86 GLN HE21 H 1 6.765 . . 2 . . . . . . . . 2198 1 511 . 1 1 86 86 GLN HE22 H 1 6.05 . . 2 . . . . . . . . 2198 1 512 . 1 1 87 87 GLY H H 1 9.065 . . 1 . . . . . . . . 2198 1 513 . 1 1 87 87 GLY HA2 H 1 3.79 . . 2 . . . . . . . . 2198 1 514 . 1 1 87 87 GLY HA3 H 1 3.875 . . 2 . . . . . . . . 2198 1 515 . 1 1 88 88 ALA H H 1 7.5 . . 1 . . . . . . . . 2198 1 516 . 1 1 88 88 ALA HA H 1 4.55 . . 1 . . . . . . . . 2198 1 517 . 1 1 88 88 ALA HB1 H 1 1.57 . . 1 . . . . . . . . 2198 1 518 . 1 1 88 88 ALA HB2 H 1 1.57 . . 1 . . . . . . . . 2198 1 519 . 1 1 88 88 ALA HB3 H 1 1.57 . . 1 . . . . . . . . 2198 1 520 . 1 1 89 89 GLY H H 1 8.01 . . 1 . . . . . . . . 2198 1 521 . 1 1 89 89 GLY HA2 H 1 3.77 . . 2 . . . . . . . . 2198 1 522 . 1 1 89 89 GLY HA3 H 1 4.425 . . 2 . . . . . . . . 2198 1 523 . 1 1 90 90 MET H H 1 7.56 . . 1 . . . . . . . . 2198 1 524 . 1 1 90 90 MET HA H 1 4.525 . . 1 . . . . . . . . 2198 1 525 . 1 1 90 90 MET HB2 H 1 2.15 . . 2 . . . . . . . . 2198 1 526 . 1 1 90 90 MET HB3 H 1 1.42 . . 2 . . . . . . . . 2198 1 527 . 1 1 90 90 MET HE1 H 1 .59 . . 1 . . . . . . . . 2198 1 528 . 1 1 90 90 MET HE2 H 1 .59 . . 1 . . . . . . . . 2198 1 529 . 1 1 90 90 MET HE3 H 1 .59 . . 1 . . . . . . . . 2198 1 530 . 1 1 91 91 VAL H H 1 7.82 . . 1 . . . . . . . . 2198 1 531 . 1 1 91 91 VAL HA H 1 4.92 . . 1 . . . . . . . . 2198 1 532 . 1 1 91 91 VAL HB H 1 2.215 . . 1 . . . . . . . . 2198 1 533 . 1 1 91 91 VAL HG11 H 1 1.02 . . 2 . . . . . . . . 2198 1 534 . 1 1 91 91 VAL HG12 H 1 1.02 . . 2 . . . . . . . . 2198 1 535 . 1 1 91 91 VAL HG13 H 1 1.02 . . 2 . . . . . . . . 2198 1 536 . 1 1 91 91 VAL HG21 H 1 .895 . . 2 . . . . . . . . 2198 1 537 . 1 1 91 91 VAL HG22 H 1 .895 . . 2 . . . . . . . . 2198 1 538 . 1 1 91 91 VAL HG23 H 1 .895 . . 2 . . . . . . . . 2198 1 539 . 1 1 92 92 GLY H H 1 8.465 . . 1 . . . . . . . . 2198 1 540 . 1 1 92 92 GLY HA2 H 1 2.72 . . 2 . . . . . . . . 2198 1 541 . 1 1 92 92 GLY HA3 H 1 4.79 . . 2 . . . . . . . . 2198 1 542 . 1 1 93 93 LYS H H 1 8.74 . . 1 . . . . . . . . 2198 1 543 . 1 1 93 93 LYS HA H 1 5.645 . . 1 . . . . . . . . 2198 1 544 . 1 1 93 93 LYS HB2 H 1 1.805 . . 2 . . . . . . . . 2198 1 545 . 1 1 93 93 LYS HB3 H 1 1.43 . . 2 . . . . . . . . 2198 1 546 . 1 1 94 94 VAL H H 1 9.435 . . 1 . . . . . . . . 2198 1 547 . 1 1 94 94 VAL HA H 1 4.63 . . 1 . . . . . . . . 2198 1 548 . 1 1 94 94 VAL HB H 1 1.675 . . 1 . . . . . . . . 2198 1 549 . 1 1 94 94 VAL HG11 H 1 .85 . . 2 . . . . . . . . 2198 1 550 . 1 1 94 94 VAL HG12 H 1 .85 . . 2 . . . . . . . . 2198 1 551 . 1 1 94 94 VAL HG13 H 1 .85 . . 2 . . . . . . . . 2198 1 552 . 1 1 94 94 VAL HG21 H 1 .21 . . 2 . . . . . . . . 2198 1 553 . 1 1 94 94 VAL HG22 H 1 .21 . . 2 . . . . . . . . 2198 1 554 . 1 1 94 94 VAL HG23 H 1 .21 . . 2 . . . . . . . . 2198 1 555 . 1 1 95 95 ILE H H 1 9.32 . . 1 . . . . . . . . 2198 1 556 . 1 1 95 95 ILE HA H 1 4.52 . . 1 . . . . . . . . 2198 1 557 . 1 1 95 95 ILE HB H 1 2.065 . . 1 . . . . . . . . 2198 1 558 . 1 1 95 95 ILE HG12 H 1 1.45 . . 2 . . . . . . . . 2198 1 559 . 1 1 95 95 ILE HG13 H 1 1.025 . . 2 . . . . . . . . 2198 1 560 . 1 1 95 95 ILE HG21 H 1 .825 . . 1 . . . . . . . . 2198 1 561 . 1 1 95 95 ILE HG22 H 1 .825 . . 1 . . . . . . . . 2198 1 562 . 1 1 95 95 ILE HG23 H 1 .825 . . 1 . . . . . . . . 2198 1 563 . 1 1 95 95 ILE HD11 H 1 .77 . . 1 . . . . . . . . 2198 1 564 . 1 1 95 95 ILE HD12 H 1 .77 . . 1 . . . . . . . . 2198 1 565 . 1 1 95 95 ILE HD13 H 1 .77 . . 1 . . . . . . . . 2198 1 566 . 1 1 96 96 VAL H H 1 9.14 . . 1 . . . . . . . . 2198 1 567 . 1 1 96 96 VAL HA H 1 4.55 . . 1 . . . . . . . . 2198 1 568 . 1 1 96 96 VAL HB H 1 2.46 . . 1 . . . . . . . . 2198 1 569 . 1 1 96 96 VAL HG11 H 1 .62 . . 2 . . . . . . . . 2198 1 570 . 1 1 96 96 VAL HG12 H 1 .62 . . 2 . . . . . . . . 2198 1 571 . 1 1 96 96 VAL HG13 H 1 .62 . . 2 . . . . . . . . 2198 1 572 . 1 1 96 96 VAL HG21 H 1 .45 . . 2 . . . . . . . . 2198 1 573 . 1 1 96 96 VAL HG22 H 1 .45 . . 2 . . . . . . . . 2198 1 574 . 1 1 96 96 VAL HG23 H 1 .45 . . 2 . . . . . . . . 2198 1 575 . 1 1 97 97 GLN H H 1 9.225 . . 1 . . . . . . . . 2198 1 576 . 1 1 97 97 GLN HA H 1 4.38 . . 1 . . . . . . . . 2198 1 577 . 1 1 97 97 GLN HB2 H 1 1.945 . . 2 . . . . . . . . 2198 1 578 . 1 1 97 97 GLN HB3 H 1 2.21 . . 2 . . . . . . . . 2198 1 579 . 1 1 97 97 GLN HE21 H 1 7.34 . . 2 . . . . . . . . 2198 1 580 . 1 1 97 97 GLN HE22 H 1 6.73 . . 2 . . . . . . . . 2198 1 stop_ save_