data_6458 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6458 _Entry.Title ; Two-Dimensional 1H NMR Study of Human Ubiquitin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-01-13 _Entry.Accession_date 2005-01-24 _Entry.Last_release_date 2006-12-13 _Entry.Original_release_date 2006-12-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Deena 'Di Stefano' . L. . 6458 2 A. Wand . J. . 6458 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6458 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 488 6458 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-12-13 2005-01-13 original author . 6458 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6458 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 2827748 _Citation.Full_citation . _Citation.Title ; Two-Dimensional 1H NMR Study of Human Ubiquitin: A Main Chain Directed Assignment and Structure Analysis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 26 _Citation.Journal_issue 23 _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 7272 _Citation.Page_last 7281 _Citation.Year 1987 _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 Deena 'Di Stefano' . L. . 6458 1 2 A. Wand . J. . 6458 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 6458 1 Ubiquitin 6458 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6458 _Assembly.ID 1 _Assembly.Name Ubiquitin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _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 Ubiquitin 1 $Ub . . yes native no no . . . 6458 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'biological signalling' 6458 1 'protein degradation' 6458 1 stop_ loop_ _Assembly_keyword.Keyword _Assembly_keyword.Entry_ID _Assembly_keyword.Assembly_ID Ub 6458 1 Ubiquitin 6458 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ub _Entity.Sf_category entity _Entity.Sf_framecode Ub _Entity.Entry_ID 6458 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ubiquitin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDE QRLIFAGKQLQDGRTLSDYN IEKESTLHLVLRLRGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8579.94 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no EMBL CAX72420 . "polyubiquitin [Schistosoma japonicum]" . . . . . 52.63 268 97.50 100.00 3.89e-16 . . . . 6458 1 2 no GB ACH45547 . "putative ubiquitin C variant 1 [Taeniopygia guttata]" . . . . . 65.79 209 98.00 100.00 1.44e-23 . . . . 6458 1 3 no GB EAW49110 . "hCG1993742 [Homo sapiens]" . . . . . 50.00 148 100.00 100.00 4.99e-16 . . . . 6458 1 4 no GB EAX04506 . "ubiquitin B, isoform CRA_e [Homo sapiens]" . . . . . 50.00 152 100.00 100.00 6.14e-16 . . . . 6458 1 5 no GB EDX09116 . "GD13314 [Drosophila simulans]" . . . . . 53.95 300 97.56 100.00 9.46e-17 . . . . 6458 1 6 no GB EDX09117 . "GD13313 [Drosophila simulans]" . . . . . 52.63 195 97.50 100.00 2.12e-16 . . . . 6458 1 7 no REF XP_002083531 . "GD13314 [Drosophila simulans]" . . . . . 53.95 300 97.56 100.00 9.46e-17 . . . . 6458 1 8 no REF XP_002083532 . "GD13313 [Drosophila simulans]" . . . . . 52.63 195 97.50 100.00 2.12e-16 . . . . 6458 1 9 no REF XP_004629745 . "PREDICTED: F-box/LRR-repeat protein 18 [Octodon degus]" . . . . . 55.26 806 97.62 100.00 3.44e-18 . . . . 6458 1 10 no REF XP_005502111 . "PREDICTED: polyubiquitin-C isoform X7 [Columba livia]" . . . . . 57.89 286 97.73 100.00 9.85e-19 . . . . 6458 1 11 no REF XP_005524281 . "PREDICTED: polyubiquitin-C isoform X3 [Pseudopodoces humilis]" . . . . . 55.26 118 97.62 100.00 1.75e-18 . . . . 6458 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'molecular signalling' 6458 1 'protein degradation' 6458 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Ub . 6458 1 Ubiquitin . 6458 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID 'Ub family' 6458 1 'Ub fold' 6458 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 . MET . 6458 1 2 . GLN . 6458 1 3 . ILE . 6458 1 4 . PHE . 6458 1 5 . VAL . 6458 1 6 . LYS . 6458 1 7 . THR . 6458 1 8 . LEU . 6458 1 9 . THR . 6458 1 10 . GLY . 6458 1 11 . LYS . 6458 1 12 . THR . 6458 1 13 . ILE . 6458 1 14 . THR . 6458 1 15 . LEU . 6458 1 16 . GLU . 6458 1 17 . VAL . 6458 1 18 . GLU . 6458 1 19 . PRO . 6458 1 20 . SER . 6458 1 21 . ASP . 6458 1 22 . THR . 6458 1 23 . ILE . 6458 1 24 . GLU . 6458 1 25 . ASN . 6458 1 26 . VAL . 6458 1 27 . LYS . 6458 1 28 . ALA . 6458 1 29 . LYS . 6458 1 30 . ILE . 6458 1 31 . GLN . 6458 1 32 . ASP . 6458 1 33 . LYS . 6458 1 34 . GLU . 6458 1 35 . GLY . 6458 1 36 . ILE . 6458 1 37 . PRO . 6458 1 38 . PRO . 6458 1 39 . ASP . 6458 1 40 . GLU . 6458 1 41 . GLN . 6458 1 42 . ARG . 6458 1 43 . LEU . 6458 1 44 . ILE . 6458 1 45 . PHE . 6458 1 46 . ALA . 6458 1 47 . GLY . 6458 1 48 . LYS . 6458 1 49 . GLN . 6458 1 50 . LEU . 6458 1 51 . GLN . 6458 1 52 . ASP . 6458 1 53 . GLY . 6458 1 54 . ARG . 6458 1 55 . THR . 6458 1 56 . LEU . 6458 1 57 . SER . 6458 1 58 . ASP . 6458 1 59 . TYR . 6458 1 60 . ASN . 6458 1 61 . ILE . 6458 1 62 . GLU . 6458 1 63 . LYS . 6458 1 64 . GLU . 6458 1 65 . SER . 6458 1 66 . THR . 6458 1 67 . LEU . 6458 1 68 . HIS . 6458 1 69 . LEU . 6458 1 70 . VAL . 6458 1 71 . LEU . 6458 1 72 . ARG . 6458 1 73 . LEU . 6458 1 74 . ARG . 6458 1 75 . GLY . 6458 1 76 . GLY . 6458 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 . MET 1 1 6458 1 . GLN 2 2 6458 1 . ILE 3 3 6458 1 . PHE 4 4 6458 1 . VAL 5 5 6458 1 . LYS 6 6 6458 1 . THR 7 7 6458 1 . LEU 8 8 6458 1 . THR 9 9 6458 1 . GLY 10 10 6458 1 . LYS 11 11 6458 1 . THR 12 12 6458 1 . ILE 13 13 6458 1 . THR 14 14 6458 1 . LEU 15 15 6458 1 . GLU 16 16 6458 1 . VAL 17 17 6458 1 . GLU 18 18 6458 1 . PRO 19 19 6458 1 . SER 20 20 6458 1 . ASP 21 21 6458 1 . THR 22 22 6458 1 . ILE 23 23 6458 1 . GLU 24 24 6458 1 . ASN 25 25 6458 1 . VAL 26 26 6458 1 . LYS 27 27 6458 1 . ALA 28 28 6458 1 . LYS 29 29 6458 1 . ILE 30 30 6458 1 . GLN 31 31 6458 1 . ASP 32 32 6458 1 . LYS 33 33 6458 1 . GLU 34 34 6458 1 . GLY 35 35 6458 1 . ILE 36 36 6458 1 . PRO 37 37 6458 1 . PRO 38 38 6458 1 . ASP 39 39 6458 1 . GLU 40 40 6458 1 . GLN 41 41 6458 1 . ARG 42 42 6458 1 . LEU 43 43 6458 1 . ILE 44 44 6458 1 . PHE 45 45 6458 1 . ALA 46 46 6458 1 . GLY 47 47 6458 1 . LYS 48 48 6458 1 . GLN 49 49 6458 1 . LEU 50 50 6458 1 . GLN 51 51 6458 1 . ASP 52 52 6458 1 . GLY 53 53 6458 1 . ARG 54 54 6458 1 . THR 55 55 6458 1 . LEU 56 56 6458 1 . SER 57 57 6458 1 . ASP 58 58 6458 1 . TYR 59 59 6458 1 . ASN 60 60 6458 1 . ILE 61 61 6458 1 . GLU 62 62 6458 1 . LYS 63 63 6458 1 . GLU 64 64 6458 1 . SER 65 65 6458 1 . THR 66 66 6458 1 . LEU 67 67 6458 1 . HIS 68 68 6458 1 . LEU 69 69 6458 1 . VAL 70 70 6458 1 . LEU 71 71 6458 1 . ARG 72 72 6458 1 . LEU 73 73 6458 1 . ARG 74 74 6458 1 . GLY 75 75 6458 1 . GLY 76 76 6458 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 6458 _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 $Ub . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6458 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 6458 _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 $Ub . 'Purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . ; Sample was a gift from Drs A. Hershko and I. Rose j. Biol. Chem. 255, 7525-7528 ; . . 6458 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6458 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Ubiquitin . . . 1 $Ub . protein 8 . . mM . . . . 6458 1 2 K3PO4 . . . . . . buffer 50 . . mM . . . . 6458 1 3 H2O . . . . . . . 90 . . % . . . . 6458 1 4 D2O . . . . . . . 10 . . % . . . . 6458 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6458 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Ubiquitin . . . 1 $Ub . protein 8 . . mM . . . . 6458 2 2 K3PO4 . . . . . . buffer 50 . . mM . . . . 6458 2 3 D2O . . . . . . . 99.9 . . % . . . . 6458 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6458 _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 5.8 0 pH 6458 1 temperature 303 0 K 6458 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 6458 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AM 500' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500.13 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6458 _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 'DQF COSY' no 1 $NOESY . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6458 1 2 NOESY no 1 $NOESY . . . . . . . . . . isotropic . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6458 1 3 TOCSY no 1 $NOESY . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6458 1 4 'RCT COSY' no 1 $NOESY . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6458 1 stop_ save_ save_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NOESY _NMR_spec_expt.Entry_ID 6458 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6458 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' . . . . ppm 0 external direct . . . . 1 $entry_citation . . 1 $entry_citation 6458 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6458 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 isotropic 6458 1 . . 2 $sample_2 isotropic 6458 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 MET HA H 1 4.20 . . 1 . . . . 1 MET HA . 6458 1 2 . 1 1 2 2 GLN H H 1 8.92 . . 1 . . . . 2 GLN H . 6458 1 3 . 1 1 2 2 GLN HA H 1 5.27 . . 1 . . . . 2 GLN HA . 6458 1 4 . 1 1 2 2 GLN HB2 H 1 1.87 . . 2 . . . . 2 GLN HB2 . 6458 1 5 . 1 1 2 2 GLN HB3 H 1 1.60 . . 2 . . . . 2 GLN HB3 . 6458 1 6 . 1 1 2 2 GLN HG2 H 1 2.24 . . 2 . . . . 2 GLN HG2 . 6458 1 7 . 1 1 3 3 ILE H H 1 8.31 . . 1 . . . . 3 ILE H . 6458 1 8 . 1 1 3 3 ILE HA H 1 4.13 . . 1 . . . . 3 ILE HA . 6458 1 9 . 1 1 3 3 ILE HB H 1 1.76 . . 1 . . . . 3 ILE HB . 6458 1 10 . 1 1 3 3 ILE HG12 H 1 1.07 . . 2 . . . . 3 ILE HG12 . 6458 1 11 . 1 1 3 3 ILE HG13 H 1 0.84 . . . . . . . 3 ILE HG13 . 6458 1 12 . 1 1 3 3 ILE HG21 H 1 0.63 . . 1 . . . . 3 ILE HG2 . 6458 1 13 . 1 1 3 3 ILE HG22 H 1 0.63 . . 1 . . . . 3 ILE HG2 . 6458 1 14 . 1 1 3 3 ILE HG23 H 1 0.63 . . 1 . . . . 3 ILE HG2 . 6458 1 15 . 1 1 3 3 ILE HD11 H 1 0.56 . . 1 . . . . 3 ILE HD1 . 6458 1 16 . 1 1 3 3 ILE HD12 H 1 0.56 . . 1 . . . . 3 ILE HD1 . 6458 1 17 . 1 1 3 3 ILE HD13 H 1 0.56 . . 1 . . . . 3 ILE HD1 . 6458 1 18 . 1 1 4 4 PHE H H 1 8.59 . . 1 . . . . 4 PHE H . 6458 1 19 . 1 1 4 4 PHE HA H 1 5.61 . . 1 . . . . 4 PHE HA . 6458 1 20 . 1 1 4 4 PHE HB2 H 1 3.02 . . 2 . . . . 4 PHE HB2 . 6458 1 21 . 1 1 4 4 PHE HB3 H 1 2.86 . . 2 . . . . 4 PHE HB3 . 6458 1 22 . 1 1 4 4 PHE HD1 H 1 7.21 . . 3 . . . . 4 PHE HD1 . 6458 1 23 . 1 1 4 4 PHE HE1 H 1 7.05 . . 3 . . . . 4 PHE HE1 . 6458 1 24 . 1 1 4 4 PHE HZ H 1 6.75 . . 1 . . . . 4 PHE HZ . 6458 1 25 . 1 1 5 5 VAL H H 1 9.29 . . 1 . . . . 5 VAL H . 6458 1 26 . 1 1 5 5 VAL HA H 1 4.81 . . 1 . . . . 5 VAL HA . 6458 1 27 . 1 1 5 5 VAL HB H 1 1.89 . . 1 . . . . 5 VAL HB . 6458 1 28 . 1 1 5 5 VAL HG11 H 1 0.71 . . 2 . . . . 5 VAL HG1 . 6458 1 29 . 1 1 5 5 VAL HG12 H 1 0.71 . . 2 . . . . 5 VAL HG1 . 6458 1 30 . 1 1 5 5 VAL HG13 H 1 0.71 . . 2 . . . . 5 VAL HG1 . 6458 1 31 . 1 1 5 5 VAL HG21 H 1 0.76 . . 2 . . . . 5 VAL HG2 . 6458 1 32 . 1 1 5 5 VAL HG22 H 1 0.76 . . 2 . . . . 5 VAL HG2 . 6458 1 33 . 1 1 5 5 VAL HG23 H 1 0.76 . . 2 . . . . 5 VAL HG2 . 6458 1 34 . 1 1 6 6 LYS H H 1 8.93 . . 1 . . . . 6 LYS H . 6458 1 35 . 1 1 6 6 LYS HA H 1 5.28 . . 1 . . . . 6 LYS HA . 6458 1 36 . 1 1 6 6 LYS HB2 H 1 1.69 . . 2 . . . . 6 LYS HB2 . 6458 1 37 . 1 1 6 6 LYS HB3 H 1 1.37 . . 2 . . . . 6 LYS HB3 . 6458 1 38 . 1 1 6 6 LYS HG2 H 1 1.29 . . 2 . . . . 6 LYS HG2 . 6458 1 39 . 1 1 6 6 LYS HG3 H 1 1.57 . . 2 . . . . 6 LYS HG3 . 6458 1 40 . 1 1 6 6 LYS HD2 H 1 1.42 . . 2 . . . . 6 LYS HD2 . 6458 1 41 . 1 1 6 6 LYS HE2 H 1 2.91 . . 2 . . . . 6 LYS HE2 . 6458 1 42 . 1 1 7 7 THR H H 1 8.72 . . 1 . . . . 7 THR H . 6458 1 43 . 1 1 7 7 THR HA H 1 4.93 . . 1 . . . . 7 THR HA . 6458 1 44 . 1 1 7 7 THR HB H 1 4.80 . . 1 . . . . 7 THR HB . 6458 1 45 . 1 1 7 7 THR HG21 H 1 1.24 . . 1 . . . . 7 THR HG2 . 6458 1 46 . 1 1 7 7 THR HG22 H 1 1.24 . . 1 . . . . 7 THR HG2 . 6458 1 47 . 1 1 7 7 THR HG23 H 1 1.24 . . 1 . . . . 7 THR HG2 . 6458 1 48 . 1 1 8 8 LEU H H 1 9.06 . . 1 . . . . 8 LEU H . 6458 1 49 . 1 1 8 8 LEU HA H 1 4.27 . . 1 . . . . 8 LEU HA . 6458 1 50 . 1 1 8 8 LEU HB2 H 1 1.73 . . 2 . . . . 8 LEU HB2 . 6458 1 51 . 1 1 8 8 LEU HB3 H 1 1.91 . . 2 . . . . 8 LEU HB3 . 6458 1 52 . 1 1 8 8 LEU HG H 1 1.85 . . 1 . . . . 8 LEU HG . 6458 1 53 . 1 1 8 8 LEU HD11 H 1 1.02 . . 2 . . . . 8 LEU HD1 . 6458 1 54 . 1 1 8 8 LEU HD12 H 1 1.02 . . 2 . . . . 8 LEU HD1 . 6458 1 55 . 1 1 8 8 LEU HD13 H 1 1.02 . . 2 . . . . 8 LEU HD1 . 6458 1 56 . 1 1 8 8 LEU HD21 H 1 0.95 . . 2 . . . . 8 LEU HD2 . 6458 1 57 . 1 1 8 8 LEU HD22 H 1 0.95 . . 2 . . . . 8 LEU HD2 . 6458 1 58 . 1 1 8 8 LEU HD23 H 1 0.95 . . 2 . . . . 8 LEU HD2 . 6458 1 59 . 1 1 9 9 THR H H 1 7.62 . . 1 . . . . 9 THR H . 6458 1 60 . 1 1 9 9 THR HA H 1 4.38 . . 1 . . . . 9 THR HA . 6458 1 61 . 1 1 9 9 THR HB H 1 4.56 . . 1 . . . . 9 THR HB . 6458 1 62 . 1 1 9 9 THR HG21 H 1 1.24 . . 1 . . . . 9 THR HG2 . 6458 1 63 . 1 1 9 9 THR HG22 H 1 1.24 . . 1 . . . . 9 THR HG2 . 6458 1 64 . 1 1 9 9 THR HG23 H 1 1.24 . . 1 . . . . 9 THR HG2 . 6458 1 65 . 1 1 10 10 GLY H H 1 7.81 . . 1 . . . . 10 GLY H . 6458 1 66 . 1 1 10 10 GLY HA2 H 1 4.31 . . 2 . . . . 10 GLY HA2 . 6458 1 67 . 1 1 10 10 GLY HA3 H 1 3.58 . . 2 . . . . 10 GLY HA3 . 6458 1 68 . 1 1 11 11 LYS H H 1 7.26 . . 1 . . . . 11 LYS H . 6458 1 69 . 1 1 11 11 LYS HA H 1 4.32 . . 1 . . . . 11 LYS HA . 6458 1 70 . 1 1 11 11 LYS HB2 H 1 1.78 . . 2 . . . . 11 LYS HB2 . 6458 1 71 . 1 1 11 11 LYS HB3 H 1 1.68 . . 2 . . . . 11 LYS HB3 . 6458 1 72 . 1 1 11 11 LYS HG2 H 1 1.36 . . 2 . . . . 11 LYS HG2 . 6458 1 73 . 1 1 11 11 LYS HG3 H 1 1.20 . . 2 . . . . 11 LYS HG3 . 6458 1 74 . 1 1 11 11 LYS HE2 H 1 2.91 . . 1 . . . . 11 LYS HE . 6458 1 75 . 1 1 11 11 LYS HE3 H 1 2.91 . . 1 . . . . 11 LYS HE . 6458 1 76 . 1 1 12 12 THR H H 1 8.60 . . 1 . . . . 12 THR H . 6458 1 77 . 1 1 12 12 THR HA H 1 5.04 . . 1 . . . . 12 THR HA . 6458 1 78 . 1 1 12 12 THR HB H 1 3.92 . . 1 . . . . 12 THR HB . 6458 1 79 . 1 1 12 12 THR HG21 H 1 1.06 . . 1 . . . . 12 THR HG2 . 6458 1 80 . 1 1 12 12 THR HG22 H 1 1.06 . . 1 . . . . 12 THR HG2 . 6458 1 81 . 1 1 12 12 THR HG23 H 1 1.06 . . 1 . . . . 12 THR HG2 . 6458 1 82 . 1 1 13 13 ILE H H 1 9.52 . . 1 . . . . 13 ILE H . 6458 1 83 . 1 1 13 13 ILE HA H 1 4.48 . . 1 . . . . 13 ILE HA . 6458 1 84 . 1 1 13 13 ILE HB H 1 1.85 . . 1 . . . . 13 ILE HB . 6458 1 85 . 1 1 13 13 ILE HG12 H 1 1.08 . . 2 . . . . 13 ILE HG12 . 6458 1 86 . 1 1 13 13 ILE HG13 H 1 1.41 . . 2 . . . . 13 ILE HG13 . 6458 1 87 . 1 1 13 13 ILE HG21 H 1 0.85 . . 1 . . . . 13 ILE HG2 . 6458 1 88 . 1 1 13 13 ILE HG22 H 1 0.85 . . 1 . . . . 13 ILE HG2 . 6458 1 89 . 1 1 13 13 ILE HG23 H 1 0.85 . . 1 . . . . 13 ILE HG2 . 6458 1 90 . 1 1 13 13 ILE HD11 H 1 0.70 . . 1 . . . . 13 ILE HD1 . 6458 1 91 . 1 1 13 13 ILE HD12 H 1 0.70 . . 1 . . . . 13 ILE HD1 . 6458 1 92 . 1 1 13 13 ILE HD13 H 1 0.70 . . 1 . . . . 13 ILE HD1 . 6458 1 93 . 1 1 14 14 THR H H 1 8.69 . . 1 . . . . 14 THR H . 6458 1 94 . 1 1 14 14 THR HA H 1 4.96 . . 1 . . . . 14 THR HA . 6458 1 95 . 1 1 14 14 THR HB H 1 4.01 . . 1 . . . . 14 THR HB . 6458 1 96 . 1 1 14 14 THR HG21 H 1 1.11 . . 1 . . . . 14 THR HG2 . 6458 1 97 . 1 1 14 14 THR HG22 H 1 1.11 . . 1 . . . . 14 THR HG2 . 6458 1 98 . 1 1 14 14 THR HG23 H 1 1.11 . . 1 . . . . 14 THR HG2 . 6458 1 99 . 1 1 15 15 LEU H H 1 8.71 . . 1 . . . . 15 LEU H . 6458 1 100 . 1 1 15 15 LEU HA H 1 4.74 . . 1 . . . . 15 LEU HA . 6458 1 101 . 1 1 15 15 LEU HB2 H 1 1.34 . . 2 . . . . 15 LEU HB2 . 6458 1 102 . 1 1 15 15 LEU HB3 H 1 1.21 . . 2 . . . . 15 LEU HB3 . 6458 1 103 . 1 1 15 15 LEU HG H 1 1.43 . . 1 . . . . 15 LEU HG . 6458 1 104 . 1 1 15 15 LEU HD11 H 1 0.79 . . 2 . . . . 15 LEU HD1 . 6458 1 105 . 1 1 15 15 LEU HD12 H 1 0.79 . . 2 . . . . 15 LEU HD1 . 6458 1 106 . 1 1 15 15 LEU HD13 H 1 0.79 . . 2 . . . . 15 LEU HD1 . 6458 1 107 . 1 1 15 15 LEU HD21 H 1 0.74 . . 2 . . . . 15 LEU HD2 . 6458 1 108 . 1 1 15 15 LEU HD22 H 1 0.74 . . 2 . . . . 15 LEU HD2 . 6458 1 109 . 1 1 15 15 LEU HD23 H 1 0.74 . . 2 . . . . 15 LEU HD2 . 6458 1 110 . 1 1 16 16 GLU H H 1 8.11 . . 1 . . . . 16 GLU H . 6458 1 111 . 1 1 16 16 GLU HA H 1 4.87 . . 1 . . . . 16 GLU HA . 6458 1 112 . 1 1 16 16 GLU HB2 H 1 1.81 . . 2 . . . . 16 GLU HB2 . 6458 1 113 . 1 1 16 16 GLU HB3 H 1 1.92 . . 2 . . . . 16 GLU HB3 . 6458 1 114 . 1 1 16 16 GLU HG2 H 1 2.08 . . 2 . . . . 16 GLU HG2 . 6458 1 115 . 1 1 16 16 GLU HG3 H 1 2.22 . . 2 . . . . 16 GLU HG3 . 6458 1 116 . 1 1 17 17 VAL H H 1 8.91 . . 1 . . . . 17 VAL H . 6458 1 117 . 1 1 17 17 VAL HA H 1 4.63 . . 1 . . . . 17 VAL HA . 6458 1 118 . 1 1 17 17 VAL HB H 1 2.33 . . 1 . . . . 17 VAL HB . 6458 1 119 . 1 1 17 17 VAL HG11 H 1 0.44 . . 2 . . . . 17 VAL HG1 . 6458 1 120 . 1 1 17 17 VAL HG12 H 1 0.44 . . 2 . . . . 17 VAL HG1 . 6458 1 121 . 1 1 17 17 VAL HG13 H 1 0.44 . . 2 . . . . 17 VAL HG1 . 6458 1 122 . 1 1 17 17 VAL HG21 H 1 0.70 . . 2 . . . . 17 VAL HG2 . 6458 1 123 . 1 1 17 17 VAL HG22 H 1 0.70 . . 2 . . . . 17 VAL HG2 . 6458 1 124 . 1 1 17 17 VAL HG23 H 1 0.70 . . 2 . . . . 17 VAL HG2 . 6458 1 125 . 1 1 18 18 GLU H H 1 8.67 . . 1 . . . . 18 GLU H . 6458 1 126 . 1 1 18 18 GLU HA H 1 5.05 . . 1 . . . . 18 GLU HA . 6458 1 127 . 1 1 18 18 GLU HB2 H 1 1.58 . . 2 . . . . 18 GLU HB2 . 6458 1 128 . 1 1 19 19 PRO HA H 1 3.97 . . 1 . . . . 19 PRO HA . 6458 1 129 . 1 1 19 19 PRO HB2 H 1 2.22 . . 2 . . . . 19 PRO HB2 . 6458 1 130 . 1 1 19 19 PRO HB3 H 1 2.42 . . 2 . . . . 19 PRO HB3 . 6458 1 131 . 1 1 19 19 PRO HG2 H 1 2.03 . . 2 . . . . 19 PRO HG2 . 6458 1 132 . 1 1 19 19 PRO HG3 H 1 1.58 . . 2 . . . . 19 PRO HG3 . 6458 1 133 . 1 1 19 19 PRO HD2 H 1 4.06 . . 2 . . . . 19 PRO HD2 . 6458 1 134 . 1 1 19 19 PRO HD3 H 1 3.78 . . 2 . . . . 19 PRO HD3 . 6458 1 135 . 1 1 20 20 SER H H 1 7.02 . . 1 . . . . 20 SER H . 6458 1 136 . 1 1 20 20 SER HA H 1 4.33 . . 1 . . . . 20 SER HA . 6458 1 137 . 1 1 20 20 SER HB2 H 1 4.14 . . 2 . . . . 20 SER HB2 . 6458 1 138 . 1 1 20 20 SER HB3 H 1 3.78 . . 2 . . . . 20 SER HB3 . 6458 1 139 . 1 1 21 21 ASP H H 1 8.03 . . 1 . . . . 21 ASP H . 6458 1 140 . 1 1 21 21 ASP HA H 1 4.62 . . 1 . . . . 21 ASP HA . 6458 1 141 . 1 1 21 21 ASP HB2 H 1 2.93 . . 2 . . . . 21 ASP HB2 . 6458 1 142 . 1 1 21 21 ASP HB3 H 1 2.90 . . 2 . . . . 21 ASP HB3 . 6458 1 143 . 1 1 22 22 THR H H 1 7.86 . . 1 . . . . 22 THR H . 6458 1 144 . 1 1 22 22 THR HA H 1 4.90 . . 1 . . . . 22 THR HA . 6458 1 145 . 1 1 22 22 THR HB H 1 4.78 . . 1 . . . . 22 THR HB . 6458 1 146 . 1 1 22 22 THR HG21 H 1 1.16 . . 1 . . . . 22 THR HG2 . 6458 1 147 . 1 1 22 22 THR HG22 H 1 1.16 . . 1 . . . . 22 THR HG2 . 6458 1 148 . 1 1 22 22 THR HG23 H 1 1.16 . . 1 . . . . 22 THR HG2 . 6458 1 149 . 1 1 23 23 ILE H H 1 8.51 . . 1 . . . . 23 ILE H . 6458 1 150 . 1 1 23 23 ILE HA H 1 3.61 . . 1 . . . . 23 ILE HA . 6458 1 151 . 1 1 23 23 ILE HB H 1 2.46 . . 1 . . . . 23 ILE HB . 6458 1 152 . 1 1 23 23 ILE HG12 H 1 1.90 . . 2 . . . . 23 ILE HG12 . 6458 1 153 . 1 1 23 23 ILE HG13 H 1 1.30 . . 2 . . . . 23 ILE HG13 . 6458 1 154 . 1 1 23 23 ILE HG21 H 1 0.76 . . 1 . . . . 23 ILE HG2 . 6458 1 155 . 1 1 23 23 ILE HG22 H 1 0.76 . . 1 . . . . 23 ILE HG2 . 6458 1 156 . 1 1 23 23 ILE HG23 H 1 0.76 . . 1 . . . . 23 ILE HG2 . 6458 1 157 . 1 1 23 23 ILE HD11 H 1 0.57 . . 1 . . . . 23 ILE HD1 . 6458 1 158 . 1 1 23 23 ILE HD12 H 1 0.57 . . 1 . . . . 23 ILE HD1 . 6458 1 159 . 1 1 23 23 ILE HD13 H 1 0.57 . . 1 . . . . 23 ILE HD1 . 6458 1 160 . 1 1 24 24 GLU H H 1 10.01 . . 1 . . . . 24 GLU H . 6458 1 161 . 1 1 24 24 GLU HA H 1 3.87 . . 1 . . . . 24 GLU HA . 6458 1 162 . 1 1 24 24 GLU HB2 H 1 2.01 . . 2 . . . . 24 GLU HB2 . 6458 1 163 . 1 1 24 24 GLU HG2 H 1 2.36 . . 2 . . . . 24 GLU HG2 . 6458 1 164 . 1 1 25 25 ASN H H 1 7.91 . . 1 . . . . 25 ASN H . 6458 1 165 . 1 1 25 25 ASN HA H 1 4.51 . . 1 . . . . 25 ASN HA . 6458 1 166 . 1 1 25 25 ASN HB2 H 1 3.19 . . 2 . . . . 25 ASN HB2 . 6458 1 167 . 1 1 25 25 ASN HB3 H 1 2.84 . . 2 . . . . 25 ASN HB3 . 6458 1 168 . 1 1 26 26 VAL H H 1 8.09 . . 1 . . . . 26 VAL H . 6458 1 169 . 1 1 26 26 VAL HA H 1 3.38 . . 1 . . . . 26 VAL HA . 6458 1 170 . 1 1 26 26 VAL HB H 1 2.33 . . 1 . . . . 26 VAL HB . 6458 1 171 . 1 1 26 26 VAL HG11 H 1 0.97 . . 2 . . . . 26 VAL HG1 . 6458 1 172 . 1 1 26 26 VAL HG12 H 1 0.97 . . 2 . . . . 26 VAL HG1 . 6458 1 173 . 1 1 26 26 VAL HG13 H 1 0.97 . . 2 . . . . 26 VAL HG1 . 6458 1 174 . 1 1 26 26 VAL HG21 H 1 0.68 . . 2 . . . . 26 VAL HG2 . 6458 1 175 . 1 1 26 26 VAL HG22 H 1 0.68 . . 2 . . . . 26 VAL HG2 . 6458 1 176 . 1 1 26 26 VAL HG23 H 1 0.68 . . 2 . . . . 26 VAL HG2 . 6458 1 177 . 1 1 27 27 LYS H H 1 8.54 . . 1 . . . . 27 LYS H . 6458 1 178 . 1 1 27 27 LYS HA H 1 4.54 . . 1 . . . . 27 LYS HA . 6458 1 179 . 1 1 27 27 LYS HB2 H 1 1.99 . . 2 . . . . 27 LYS HB2 . 6458 1 180 . 1 1 27 27 LYS HG2 H 1 1.82 . . 2 . . . . 27 LYS HG2 . 6458 1 181 . 1 1 27 27 LYS HG3 H 1 1.58 . . 2 . . . . 27 LYS HG3 . 6458 1 182 . 1 1 28 28 ALA H H 1 7.98 . . 1 . . . . 28 ALA H . 6458 1 183 . 1 1 28 28 ALA HA H 1 4.13 . . 1 . . . . 28 ALA HA . 6458 1 184 . 1 1 28 28 ALA HB1 H 1 1.61 . . 1 . . . . 28 ALA HB . 6458 1 185 . 1 1 28 28 ALA HB2 H 1 1.61 . . 1 . . . . 28 ALA HB . 6458 1 186 . 1 1 28 28 ALA HB3 H 1 1.61 . . 1 . . . . 28 ALA HB . 6458 1 187 . 1 1 29 29 LYS H H 1 7.86 . . 1 . . . . 29 LYS H . 6458 1 188 . 1 1 29 29 LYS HA H 1 4.17 . . 1 . . . . 29 LYS HA . 6458 1 189 . 1 1 29 29 LYS HB2 H 1 2.12 . . 2 . . . . 29 LYS HB2 . 6458 1 190 . 1 1 29 29 LYS HG2 H 1 1.93 . . . . . . . 29 LYS HG2 . 6458 1 191 . 1 1 29 29 LYS HG3 H 1 1.64 . . 2 . . . . 29 LYS HG3 . 6458 1 192 . 1 1 29 29 LYS HD2 H 1 1.76 . . . . . . . 29 LYS HD2 . 6458 1 193 . 1 1 29 29 LYS HD3 H 1 1.43 . . 2 . . . . 29 LYS HD3 . 6458 1 194 . 1 1 29 29 LYS HE2 H 1 2.99 . . 2 . . . . 29 LYS HE2 . 6458 1 195 . 1 1 30 30 ILE H H 1 8.27 . . 1 . . . . 30 ILE H . 6458 1 196 . 1 1 30 30 ILE HA H 1 3.47 . . 1 . . . . 30 ILE HA . 6458 1 197 . 1 1 30 30 ILE HB H 1 2.33 . . 1 . . . . 30 ILE HB . 6458 1 198 . 1 1 30 30 ILE HG12 H 1 1.97 . . 2 . . . . 30 ILE HG12 . 6458 1 199 . 1 1 30 30 ILE HG13 H 1 0.84 . . 2 . . . . 30 ILE HG13 . 6458 1 200 . 1 1 30 30 ILE HG21 H 1 0.67 . . 1 . . . . 30 ILE HG2 . 6458 1 201 . 1 1 30 30 ILE HG22 H 1 0.67 . . 1 . . . . 30 ILE HG2 . 6458 1 202 . 1 1 30 30 ILE HG23 H 1 0.67 . . 1 . . . . 30 ILE HG2 . 6458 1 203 . 1 1 30 30 ILE HD11 H 1 0.65 . . 1 . . . . 30 ILE HD1 . 6458 1 204 . 1 1 30 30 ILE HD12 H 1 0.65 . . 1 . . . . 30 ILE HD1 . 6458 1 205 . 1 1 30 30 ILE HD13 H 1 0.65 . . 1 . . . . 30 ILE HD1 . 6458 1 206 . 1 1 31 31 GLN H H 1 8.54 . . 1 . . . . 31 GLN H . 6458 1 207 . 1 1 31 31 GLN HA H 1 3.79 . . 1 . . . . 31 GLN HA . 6458 1 208 . 1 1 31 31 GLN HB2 H 1 2.47 . . 2 . . . . 31 GLN HB2 . 6458 1 209 . 1 1 32 32 ASP H H 1 8.00 . . 1 . . . . 32 ASP H . 6458 1 210 . 1 1 32 32 ASP HA H 1 4.31 . . 1 . . . . 32 ASP HA . 6458 1 211 . 1 1 32 32 ASP HB2 H 1 2.80 . . 2 . . . . 32 ASP HB2 . 6458 1 212 . 1 1 32 32 ASP HB3 H 1 2.73 . . 2 . . . . 32 ASP HB3 . 6458 1 213 . 1 1 33 33 LYS H H 1 7.43 . . 1 . . . . 33 LYS H . 6458 1 214 . 1 1 33 33 LYS HA H 1 4.28 . . 1 . . . . 33 LYS HA . 6458 1 215 . 1 1 33 33 LYS HB2 H 1 1.82 . . 2 . . . . 33 LYS HB2 . 6458 1 216 . 1 1 33 33 LYS HG2 H 1 1.71 . . 9 . . . . 33 LYS HG2 . 6458 1 217 . 1 1 33 33 LYS HG3 H 1 1.60 . . 9 . . . . 33 LYS HG3 . 6458 1 218 . 1 1 33 33 LYS HD2 H 1 2.01 . . 9 . . . . 33 LYS HD2 . 6458 1 219 . 1 1 33 33 LYS HE2 H 1 3.14 . . 2 . . . . 33 LYS HE2 . 6458 1 220 . 1 1 34 34 GLU H H 1 8.71 . . 1 . . . . 34 GLU H . 6458 1 221 . 1 1 34 34 GLU HA H 1 4.54 . . 1 . . . . 34 GLU HA . 6458 1 222 . 1 1 34 34 GLU HB2 H 1 1.66 . . 2 . . . . 34 GLU HB2 . 6458 1 223 . 1 1 34 34 GLU HG2 H 1 2.16 . . 2 . . . . 34 GLU HG2 . 6458 1 224 . 1 1 34 34 GLU HG3 H 1 2.08 . . 2 . . . . 34 GLU HG3 . 6458 1 225 . 1 1 35 35 GLY H H 1 8.48 . . 1 . . . . 35 GLY H . 6458 1 226 . 1 1 35 35 GLY HA2 H 1 3.90 . . 2 . . . . 35 GLY HA2 . 6458 1 227 . 1 1 35 35 GLY HA3 H 1 4.11 . . 2 . . . . 35 GLY HA3 . 6458 1 228 . 1 1 36 36 ILE H H 1 6.15 . . 1 . . . . 36 ILE H . 6458 1 229 . 1 1 36 36 ILE HA H 1 4.39 . . 1 . . . . 36 ILE HA . 6458 1 230 . 1 1 36 36 ILE HB H 1 1.40 . . 1 . . . . 36 ILE HB . 6458 1 231 . 1 1 36 36 ILE HG12 H 1 1.37 . . 2 . . . . 36 ILE HG12 . 6458 1 232 . 1 1 36 36 ILE HG13 H 1 1.07 . . 2 . . . . 36 ILE HG13 . 6458 1 233 . 1 1 36 36 ILE HG21 H 1 0.93 . . 1 . . . . 36 ILE HG2 . 6458 1 234 . 1 1 36 36 ILE HG22 H 1 0.93 . . 1 . . . . 36 ILE HG2 . 6458 1 235 . 1 1 36 36 ILE HG23 H 1 0.93 . . 1 . . . . 36 ILE HG2 . 6458 1 236 . 1 1 36 36 ILE HD11 H 1 0.76 . . 1 . . . . 36 ILE HD1 . 6458 1 237 . 1 1 36 36 ILE HD12 H 1 0.76 . . 1 . . . . 36 ILE HD1 . 6458 1 238 . 1 1 36 36 ILE HD13 H 1 0.76 . . 1 . . . . 36 ILE HD1 . 6458 1 239 . 1 1 37 37 PRO HA H 1 4.60 . . 1 . . . . 37 PRO HA . 6458 1 240 . 1 1 37 37 PRO HB2 H 1 2.40 . . 2 . . . . 37 PRO HB2 . 6458 1 241 . 1 1 37 37 PRO HB3 H 1 1.95 . . 2 . . . . 37 PRO HB3 . 6458 1 242 . 1 1 37 37 PRO HG2 H 1 2.08 . . 2 . . . . 37 PRO HG2 . 6458 1 243 . 1 1 37 37 PRO HG3 H 1 2.04 . . 2 . . . . 37 PRO HG3 . 6458 1 244 . 1 1 37 37 PRO HD2 H 1 4.17 . . 2 . . . . 37 PRO HD2 . 6458 1 245 . 1 1 37 37 PRO HD3 H 1 3.54 . . 2 . . . . 37 PRO HD3 . 6458 1 246 . 1 1 38 38 PRO HA H 1 4.09 . . 1 . . . . 38 PRO HA . 6458 1 247 . 1 1 38 38 PRO HB2 H 1 2.19 . . 2 . . . . 38 PRO HB2 . 6458 1 248 . 1 1 38 38 PRO HB3 H 1 2.03 . . 2 . . . . 38 PRO HB3 . 6458 1 249 . 1 1 38 38 PRO HG2 H 1 2.16 . . 2 . . . . 38 PRO HG2 . 6458 1 250 . 1 1 38 38 PRO HG3 H 1 1.62 . . 2 . . . . 38 PRO HG3 . 6458 1 251 . 1 1 38 38 PRO HD2 H 1 3.73 . . 2 . . . . 38 PRO HD2 . 6458 1 252 . 1 1 38 38 PRO HD3 H 1 3.87 . . 2 . . . . 38 PRO HD3 . 6458 1 253 . 1 1 39 39 ASP H H 1 8.51 . . 1 . . . . 39 ASP H . 6458 1 254 . 1 1 39 39 ASP HA H 1 4.38 . . 1 . . . . 39 ASP HA . 6458 1 255 . 1 1 39 39 ASP HB2 H 1 2.75 . . 2 . . . . 39 ASP HB2 . 6458 1 256 . 1 1 39 39 ASP HB3 H 1 2.66 . . 2 . . . . 39 ASP HB3 . 6458 1 257 . 1 1 40 40 GLU H H 1 7.80 . . 1 . . . . 40 GLU H . 6458 1 258 . 1 1 40 40 GLU HA H 1 4.43 . . 1 . . . . 40 GLU HA . 6458 1 259 . 1 1 40 40 GLU HB2 H 1 1.81 . . 2 . . . . 40 GLU HB2 . 6458 1 260 . 1 1 40 40 GLU HB3 H 1 1.83 . . 2 . . . . 40 GLU HB3 . 6458 1 261 . 1 1 40 40 GLU HG2 H 1 2.41 . . 2 . . . . 40 GLU HG2 . 6458 1 262 . 1 1 41 41 GLN H H 1 7.46 . . 1 . . . . 41 GLN H . 6458 1 263 . 1 1 41 41 GLN HA H 1 4.19 . . 1 . . . . 41 GLN HA . 6458 1 264 . 1 1 41 41 GLN HB2 H 1 1.88 . . 2 . . . . 41 GLN HB2 . 6458 1 265 . 1 1 41 41 GLN HB3 H 1 1.96 . . 2 . . . . 41 GLN HB3 . 6458 1 266 . 1 1 41 41 GLN HG2 H 1 2.08 . . 9 . . . . 41 GLN HG2 . 6458 1 267 . 1 1 41 41 GLN HG3 H 1 2.52 . . 9 . . . . 41 GLN HG3 . 6458 1 268 . 1 1 42 42 ARG H H 1 8.50 . . 1 . . . . 42 ARG H . 6458 1 269 . 1 1 42 42 ARG HA H 1 4.45 . . 1 . . . . 42 ARG HA . 6458 1 270 . 1 1 42 42 ARG HB2 H 1 1.67 . . 2 . . . . 42 ARG HB2 . 6458 1 271 . 1 1 42 42 ARG HG2 H 1 1.49 . . 2 . . . . 42 ARG HG2 . 6458 1 272 . 1 1 42 42 ARG HG3 H 1 1.61 . . 2 . . . . 42 ARG HG3 . 6458 1 273 . 1 1 42 42 ARG HD2 H 1 3.11 . . 2 . . . . 42 ARG HD2 . 6458 1 274 . 1 1 43 43 LEU H H 1 8.80 . . 1 . . . . 43 LEU H . 6458 1 275 . 1 1 43 43 LEU HA H 1 5.34 . . 1 . . . . 43 LEU HA . 6458 1 276 . 1 1 43 43 LEU HB2 H 1 1.54 . . 2 . . . . 43 LEU HB2 . 6458 1 277 . 1 1 43 43 LEU HG H 1 1.45 . . 1 . . . . 43 LEU HG . 6458 1 278 . 1 1 43 43 LEU HD11 H 1 0.75 . . 2 . . . . 43 LEU HD1 . 6458 1 279 . 1 1 43 43 LEU HD12 H 1 0.75 . . 2 . . . . 43 LEU HD1 . 6458 1 280 . 1 1 43 43 LEU HD13 H 1 0.75 . . 2 . . . . 43 LEU HD1 . 6458 1 281 . 1 1 43 43 LEU HD21 H 1 0.78 . . 2 . . . . 43 LEU HD2 . 6458 1 282 . 1 1 43 43 LEU HD22 H 1 0.78 . . 2 . . . . 43 LEU HD2 . 6458 1 283 . 1 1 43 43 LEU HD23 H 1 0.78 . . 2 . . . . 43 LEU HD2 . 6458 1 284 . 1 1 44 44 ILE H H 1 9.09 . . 1 . . . . 44 ILE H . 6458 1 285 . 1 1 44 44 ILE HA H 1 4.94 . . 1 . . . . 44 ILE HA . 6458 1 286 . 1 1 44 44 ILE HB H 1 1.71 . . 1 . . . . 44 ILE HB . 6458 1 287 . 1 1 44 44 ILE HG12 H 1 1.32 . . 2 . . . . 44 ILE HG12 . 6458 1 288 . 1 1 44 44 ILE HG13 H 1 1.03 . . 2 . . . . 44 ILE HG13 . 6458 1 289 . 1 1 44 44 ILE HG21 H 1 0.68 . . 1 . . . . 44 ILE HG2 . 6458 1 290 . 1 1 44 44 ILE HG22 H 1 0.68 . . 1 . . . . 44 ILE HG2 . 6458 1 291 . 1 1 44 44 ILE HG23 H 1 0.68 . . 1 . . . . 44 ILE HG2 . 6458 1 292 . 1 1 44 44 ILE HD11 H 1 0.64 . . 1 . . . . 44 ILE HD1 . 6458 1 293 . 1 1 44 44 ILE HD12 H 1 0.64 . . 1 . . . . 44 ILE HD1 . 6458 1 294 . 1 1 44 44 ILE HD13 H 1 0.64 . . 1 . . . . 44 ILE HD1 . 6458 1 295 . 1 1 45 45 PHE H H 1 8.84 . . 1 . . . . 45 PHE H . 6458 1 296 . 1 1 45 45 PHE HA H 1 5.13 . . 1 . . . . 45 PHE HA . 6458 1 297 . 1 1 45 45 PHE HB2 H 1 2.78 . . 2 . . . . 45 PHE HB2 . 6458 1 298 . 1 1 45 45 PHE HB3 H 1 2.99 . . 2 . . . . 45 PHE HB3 . 6458 1 299 . 1 1 45 45 PHE HD1 H 1 7.33 . . 3 . . . . 45 PHE HD1 . 6458 1 300 . 1 1 45 45 PHE HE1 H 1 7.51 . . 3 . . . . 45 PHE HE1 . 6458 1 301 . 1 1 45 45 PHE HZ H 1 7.44 . . 1 . . . . 45 PHE HZ . 6458 1 302 . 1 1 46 46 ALA H H 1 8.92 . . 1 . . . . 46 ALA H . 6458 1 303 . 1 1 46 46 ALA HA H 1 3.67 . . 1 . . . . 46 ALA HA . 6458 1 304 . 1 1 46 46 ALA HB1 H 1 0.85 . . 1 . . . . 46 ALA HB . 6458 1 305 . 1 1 46 46 ALA HB2 H 1 0.85 . . 1 . . . . 46 ALA HB . 6458 1 306 . 1 1 46 46 ALA HB3 H 1 0.85 . . 1 . . . . 46 ALA HB . 6458 1 307 . 1 1 47 47 GLY H H 1 8.09 . . 1 . . . . 47 GLY H . 6458 1 308 . 1 1 47 47 GLY HA2 H 1 4.07 . . 2 . . . . 47 GLY HA2 . 6458 1 309 . 1 1 47 47 GLY HA3 H 1 3.42 . . 2 . . . . 47 GLY HA3 . 6458 1 310 . 1 1 48 48 LYS H H 1 7.97 . . 1 . . . . 48 LYS H . 6458 1 311 . 1 1 48 48 LYS HA H 1 4.57 . . 1 . . . . 48 LYS HA . 6458 1 312 . 1 1 48 48 LYS HB2 H 1 1.88 . . 2 . . . . 48 LYS HB2 . 6458 1 313 . 1 1 48 48 LYS HG2 H 1 1.49 . . 2 . . . . 48 LYS HG2 . 6458 1 314 . 1 1 48 48 LYS HD2 H 1 1.82 . . 2 . . . . 48 LYS HD2 . 6458 1 315 . 1 1 48 48 LYS HE2 H 1 3.13 . . 2 . . . . 48 LYS HE2 . 6458 1 316 . 1 1 49 49 GLN H H 1 8.61 . . 1 . . . . 49 GLN H . 6458 1 317 . 1 1 49 49 GLN HA H 1 4.51 . . 1 . . . . 49 GLN HA . 6458 1 318 . 1 1 49 49 GLN HB2 H 1 1.97 . . 2 . . . . 49 GLN HB2 . 6458 1 319 . 1 1 49 49 GLN HB3 H 1 2.22 . . 2 . . . . 49 GLN HB3 . 6458 1 320 . 1 1 49 49 GLN HG2 H 1 2.50 . . 2 . . . . 49 GLN HG2 . 6458 1 321 . 1 1 49 49 GLN HG3 H 1 2.04 . . 2 . . . . 49 GLN HG3 . 6458 1 322 . 1 1 50 50 LEU H H 1 8.54 . . 1 . . . . 50 LEU H . 6458 1 323 . 1 1 50 50 LEU HA H 1 4.06 . . 1 . . . . 50 LEU HA . 6458 1 324 . 1 1 50 50 LEU HB2 H 1 1.47 . . 2 . . . . 50 LEU HB2 . 6458 1 325 . 1 1 50 50 LEU HB3 H 1 0.99 . . 2 . . . . 50 LEU HB3 . 6458 1 326 . 1 1 50 50 LEU HG H 1 1.45 . . 1 . . . . 50 LEU HG . 6458 1 327 . 1 1 50 50 LEU HD11 H 1 0.50 . . 2 . . . . 50 LEU HD1 . 6458 1 328 . 1 1 50 50 LEU HD12 H 1 0.50 . . 2 . . . . 50 LEU HD1 . 6458 1 329 . 1 1 50 50 LEU HD13 H 1 0.50 . . 2 . . . . 50 LEU HD1 . 6458 1 330 . 1 1 50 50 LEU HD21 H 1 -0.17 . . 2 . . . . 50 LEU HD2 . 6458 1 331 . 1 1 50 50 LEU HD22 H 1 -0.17 . . 2 . . . . 50 LEU HD2 . 6458 1 332 . 1 1 50 50 LEU HD23 H 1 -0.17 . . 2 . . . . 50 LEU HD2 . 6458 1 333 . 1 1 51 51 GLN H H 1 8.36 . . 1 . . . . 51 GLN H . 6458 1 334 . 1 1 51 51 GLN HA H 1 4.46 . . 1 . . . . 51 GLN HA . 6458 1 335 . 1 1 51 51 GLN HB2 H 1 1.95 . . 2 . . . . 51 GLN HB2 . 6458 1 336 . 1 1 52 52 ASP H H 1 8.14 . . 1 . . . . 52 ASP H . 6458 1 337 . 1 1 52 52 ASP HA H 1 4.35 . . 1 . . . . 52 ASP HA . 6458 1 338 . 1 1 52 52 ASP HB2 H 1 2.49 . . 2 . . . . 52 ASP HB2 . 6458 1 339 . 1 1 52 52 ASP HB3 H 1 2.61 . . 2 . . . . 52 ASP HB3 . 6458 1 340 . 1 1 53 53 GLY H H 1 9.66 . . 1 . . . . 53 GLY H . 6458 1 341 . 1 1 53 53 GLY HA2 H 1 4.04 . . 2 . . . . 53 GLY HA2 . 6458 1 342 . 1 1 55 55 THR H H 1 8.82 . . 1 . . . . 55 THR H . 6458 1 343 . 1 1 55 55 THR HA H 1 5.22 . . 1 . . . . 55 THR HA . 6458 1 344 . 1 1 55 55 THR HB H 1 4.51 . . 1 . . . . 55 THR HB . 6458 1 345 . 1 1 55 55 THR HG21 H 1 1.11 . . 1 . . . . 55 THR HG2 . 6458 1 346 . 1 1 55 55 THR HG22 H 1 1.11 . . 1 . . . . 55 THR HG2 . 6458 1 347 . 1 1 55 55 THR HG23 H 1 1.11 . . 1 . . . . 55 THR HG2 . 6458 1 348 . 1 1 56 56 LEU H H 1 8.14 . . 1 . . . . 56 LEU H . 6458 1 349 . 1 1 56 56 LEU HA H 1 4.03 . . 1 . . . . 56 LEU HA . 6458 1 350 . 1 1 56 56 LEU HB2 H 1 2.08 . . 2 . . . . 56 LEU HB2 . 6458 1 351 . 1 1 56 56 LEU HB3 H 1 1.19 . . 2 . . . . 56 LEU HB3 . 6458 1 352 . 1 1 56 56 LEU HG H 1 1.70 . . 1 . . . . 56 LEU HG . 6458 1 353 . 1 1 56 56 LEU HD11 H 1 0.73 . . 2 . . . . 56 LEU HD1 . 6458 1 354 . 1 1 56 56 LEU HD12 H 1 0.73 . . 2 . . . . 56 LEU HD1 . 6458 1 355 . 1 1 56 56 LEU HD13 H 1 0.73 . . 2 . . . . 56 LEU HD1 . 6458 1 356 . 1 1 56 56 LEU HD21 H 1 0.60 . . 2 . . . . 56 LEU HD2 . 6458 1 357 . 1 1 56 56 LEU HD22 H 1 0.60 . . 2 . . . . 56 LEU HD2 . 6458 1 358 . 1 1 56 56 LEU HD23 H 1 0.60 . . 2 . . . . 56 LEU HD2 . 6458 1 359 . 1 1 57 57 SER H H 1 8.45 . . 1 . . . . 57 SER H . 6458 1 360 . 1 1 57 57 SER HA H 1 4.22 . . 1 . . . . 57 SER HA . 6458 1 361 . 1 1 57 57 SER HB2 H 1 3.83 . . 2 . . . . 57 SER HB2 . 6458 1 362 . 1 1 57 57 SER HB3 H 1 3.73 . . 2 . . . . 57 SER HB3 . 6458 1 363 . 1 1 58 58 ASP H H 1 7.92 . . 1 . . . . 58 ASP H . 6458 1 364 . 1 1 58 58 ASP HA H 1 4.26 . . 1 . . . . 58 ASP HA . 6458 1 365 . 1 1 58 58 ASP HB2 H 1 2.95 . . 2 . . . . 58 ASP HB2 . 6458 1 366 . 1 1 58 58 ASP HB3 H 1 2.26 . . 2 . . . . 58 ASP HB3 . 6458 1 367 . 1 1 59 59 TYR H H 1 7.25 . . 1 . . . . 59 TYR H . 6458 1 368 . 1 1 59 59 TYR HA H 1 4.60 . . 1 . . . . 59 TYR HA . 6458 1 369 . 1 1 59 59 TYR HB2 H 1 2.51 . . 2 . . . . 59 TYR HB2 . 6458 1 370 . 1 1 59 59 TYR HB3 H 1 3.43 . . 2 . . . . 59 TYR HB3 . 6458 1 371 . 1 1 59 59 TYR HD1 H 1 7.27 . . 3 . . . . 59 TYR HD1 . 6458 1 372 . 1 1 59 59 TYR HE1 H 1 6.87 . . 3 . . . . 59 TYR HE1 . 6458 1 373 . 1 1 60 60 ASN H H 1 8.14 . . 1 . . . . 60 ASN H . 6458 1 374 . 1 1 60 60 ASN HA H 1 4.33 . . 1 . . . . 60 ASN HA . 6458 1 375 . 1 1 60 60 ASN HB2 H 1 3.28 . . 2 . . . . 60 ASN HB2 . 6458 1 376 . 1 1 60 60 ASN HB3 H 1 2.77 . . 2 . . . . 60 ASN HB3 . 6458 1 377 . 1 1 61 61 ILE H H 1 7.23 . . 1 . . . . 61 ILE H . 6458 1 378 . 1 1 61 61 ILE HA H 1 3.35 . . 1 . . . . 61 ILE HA . 6458 1 379 . 1 1 61 61 ILE HB H 1 1.37 . . 1 . . . . 61 ILE HB . 6458 1 380 . 1 1 61 61 ILE HG12 H 1 -0.37 . . 1 . . . . 61 ILE HG12 . 6458 1 381 . 1 1 61 61 ILE HG13 H 1 1.08 . . 2 . . . . 61 ILE HG13 . 6458 1 382 . 1 1 61 61 ILE HG21 H 1 0.48 . . 1 . . . . 61 ILE HG2 . 6458 1 383 . 1 1 61 61 ILE HG22 H 1 0.48 . . 1 . . . . 61 ILE HG2 . 6458 1 384 . 1 1 61 61 ILE HG23 H 1 0.48 . . 1 . . . . 61 ILE HG2 . 6458 1 385 . 1 1 61 61 ILE HD11 H 1 0.39 . . 1 . . . . 61 ILE HD1 . 6458 1 386 . 1 1 61 61 ILE HD12 H 1 0.39 . . 1 . . . . 61 ILE HD1 . 6458 1 387 . 1 1 61 61 ILE HD13 H 1 0.39 . . 1 . . . . 61 ILE HD1 . 6458 1 388 . 1 1 62 62 GLU H H 1 7.60 . . 1 . . . . 62 GLU H . 6458 1 389 . 1 1 62 62 GLU HA H 1 4.45 . . 1 . . . . 62 GLU HA . 6458 1 390 . 1 1 62 62 GLU HB2 H 1 1.88 . . 2 . . . . 62 GLU HB2 . 6458 1 391 . 1 1 62 62 GLU HG2 H 1 2.29 . . 2 . . . . 62 GLU HG2 . 6458 1 392 . 1 1 62 62 GLU HG3 H 1 2.35 . . 2 . . . . 62 GLU HG3 . 6458 1 393 . 1 1 63 63 LYS H H 1 8.44 . . 1 . . . . 63 LYS H . 6458 1 394 . 1 1 63 63 LYS HA H 1 3.94 . . 1 . . . . 63 LYS HA . 6458 1 395 . 1 1 63 63 LYS HB2 H 1 2.02 . . 2 . . . . 63 LYS HB2 . 6458 1 396 . 1 1 63 63 LYS HB3 H 1 1.87 . . 2 . . . . 63 LYS HB3 . 6458 1 397 . 1 1 63 63 LYS HG2 H 1 1.49 . . 2 . . . . 63 LYS HG2 . 6458 1 398 . 1 1 63 63 LYS HD2 H 1 1.71 . . 2 . . . . 63 LYS HD2 . 6458 1 399 . 1 1 63 63 LYS HE2 H 1 3.01 . . 2 . . . . 63 LYS HE2 . 6458 1 400 . 1 1 64 64 GLU H H 1 9.28 . . 1 . . . . 64 GLU H . 6458 1 401 . 1 1 64 64 GLU HA H 1 3.32 . . 1 . . . . 64 GLU HA . 6458 1 402 . 1 1 64 64 GLU HB2 H 1 2.39 . . 2 . . . . 64 GLU HB2 . 6458 1 403 . 1 1 64 64 GLU HB3 H 1 2.54 . . 2 . . . . 64 GLU HB3 . 6458 1 404 . 1 1 64 64 GLU HG2 H 1 2.24 . . 2 . . . . 64 GLU HG2 . 6458 1 405 . 1 1 65 65 SER H H 1 7.65 . . 1 . . . . 65 SER H . 6458 1 406 . 1 1 65 65 SER HA H 1 4.59 . . 1 . . . . 65 SER HA . 6458 1 407 . 1 1 65 65 SER HB2 H 1 3.61 . . 2 . . . . 65 SER HB2 . 6458 1 408 . 1 1 65 65 SER HB3 H 1 3.89 . . 2 . . . . 65 SER HB3 . 6458 1 409 . 1 1 66 66 THR H H 1 8.70 . . 1 . . . . 66 THR H . 6458 1 410 . 1 1 66 66 THR HA H 1 5.26 . . 1 . . . . 66 THR HA . 6458 1 411 . 1 1 66 66 THR HB H 1 4.05 . . 1 . . . . 66 THR HB . 6458 1 412 . 1 1 66 66 THR HG21 H 1 0.92 . . 1 . . . . 66 THR HG2 . 6458 1 413 . 1 1 66 66 THR HG22 H 1 0.92 . . 1 . . . . 66 THR HG2 . 6458 1 414 . 1 1 66 66 THR HG23 H 1 0.92 . . 1 . . . . 66 THR HG2 . 6458 1 415 . 1 1 67 67 LEU H H 1 9.39 . . 1 . . . . 67 LEU H . 6458 1 416 . 1 1 67 67 LEU HA H 1 5.06 . . 1 . . . . 67 LEU HA . 6458 1 417 . 1 1 67 67 LEU HB2 H 1 1.61 . . 2 . . . . 67 LEU HB2 . 6458 1 418 . 1 1 67 67 LEU HB3 H 1 1.60 . . 2 . . . . 67 LEU HB3 . 6458 1 419 . 1 1 67 67 LEU HG H 1 1.75 . . 1 . . . . 67 LEU HG . 6458 1 420 . 1 1 67 67 LEU HD11 H 1 0.68 . . 2 . . . . 67 LEU HD1 . 6458 1 421 . 1 1 67 67 LEU HD12 H 1 0.68 . . 2 . . . . 67 LEU HD1 . 6458 1 422 . 1 1 67 67 LEU HD13 H 1 0.68 . . 2 . . . . 67 LEU HD1 . 6458 1 423 . 1 1 67 67 LEU HD21 H 1 0.65 . . 2 . . . . 67 LEU HD2 . 6458 1 424 . 1 1 67 67 LEU HD22 H 1 0.65 . . 2 . . . . 67 LEU HD2 . 6458 1 425 . 1 1 67 67 LEU HD23 H 1 0.65 . . 2 . . . . 67 LEU HD2 . 6458 1 426 . 1 1 68 68 HIS H H 1 9.22 . . 1 . . . . 68 HIS H . 6458 1 427 . 1 1 68 68 HIS HA H 1 5.14 . . 1 . . . . 68 HIS HA . 6458 1 428 . 1 1 68 68 HIS HB2 H 1 2.89 . . 2 . . . . 68 HIS HB2 . 6458 1 429 . 1 1 68 68 HIS HD2 H 1 7.01 . . 1 . . . . 68 HIS HD2 . 6458 1 430 . 1 1 68 68 HIS HE1 H 1 8.01 . . 1 . . . . 68 HIS HE1 . 6458 1 431 . 1 1 69 69 LEU H H 1 8.30 . . 1 . . . . 69 LEU H . 6458 1 432 . 1 1 69 69 LEU HA H 1 5.16 . . 1 . . . . 69 LEU HA . 6458 1 433 . 1 1 69 69 LEU HB2 H 1 1.60 . . 2 . . . . 69 LEU HB2 . 6458 1 434 . 1 1 69 69 LEU HG H 1 1.31 . . 1 . . . . 69 LEU HG . 6458 1 435 . 1 1 69 69 LEU HD11 H 1 0.84 . . 2 . . . . 69 LEU HD1 . 6458 1 436 . 1 1 69 69 LEU HD12 H 1 0.84 . . 2 . . . . 69 LEU HD1 . 6458 1 437 . 1 1 69 69 LEU HD13 H 1 0.84 . . 2 . . . . 69 LEU HD1 . 6458 1 438 . 1 1 69 69 LEU HD21 H 1 0.73 . . 2 . . . . 69 LEU HD2 . 6458 1 439 . 1 1 69 69 LEU HD22 H 1 0.73 . . 2 . . . . 69 LEU HD2 . 6458 1 440 . 1 1 69 69 LEU HD23 H 1 0.73 . . 2 . . . . 69 LEU HD2 . 6458 1 441 . 1 1 70 70 VAL H H 1 9.16 . . 1 . . . . 70 VAL H . 6458 1 442 . 1 1 70 70 VAL HA H 1 4.34 . . 1 . . . . 70 VAL HA . 6458 1 443 . 1 1 70 70 VAL HB H 1 2.01 . . 1 . . . . 70 VAL HB . 6458 1 444 . 1 1 70 70 VAL HG11 H 1 0.91 . . 2 . . . . 70 VAL HG1 . 6458 1 445 . 1 1 70 70 VAL HG12 H 1 0.91 . . 2 . . . . 70 VAL HG1 . 6458 1 446 . 1 1 70 70 VAL HG13 H 1 0.91 . . 2 . . . . 70 VAL HG1 . 6458 1 447 . 1 1 70 70 VAL HG21 H 1 0.82 . . 2 . . . . 70 VAL HG2 . 6458 1 448 . 1 1 70 70 VAL HG22 H 1 0.82 . . 2 . . . . 70 VAL HG2 . 6458 1 449 . 1 1 70 70 VAL HG23 H 1 0.82 . . 2 . . . . 70 VAL HG2 . 6458 1 450 . 1 1 71 71 LEU H H 1 8.07 . . 1 . . . . 71 LEU H . 6458 1 451 . 1 1 71 71 LEU HA H 1 5.02 . . 1 . . . . 71 LEU HA . 6458 1 452 . 1 1 71 71 LEU HB2 H 1 1.65 . . 2 . . . . 71 LEU HB2 . 6458 1 453 . 1 1 71 71 LEU HB3 H 1 1.53 . . 2 . . . . 71 LEU HB3 . 6458 1 454 . 1 1 71 71 LEU HG H 1 1.64 . . 1 . . . . 71 LEU HG . 6458 1 455 . 1 1 71 71 LEU HD11 H 1 0.96 . . 2 . . . . 71 LEU HD1 . 6458 1 456 . 1 1 71 71 LEU HD12 H 1 0.96 . . 2 . . . . 71 LEU HD1 . 6458 1 457 . 1 1 71 71 LEU HD13 H 1 0.96 . . 2 . . . . 71 LEU HD1 . 6458 1 458 . 1 1 71 71 LEU HD21 H 1 0.86 . . 2 . . . . 71 LEU HD2 . 6458 1 459 . 1 1 71 71 LEU HD22 H 1 0.86 . . 2 . . . . 71 LEU HD2 . 6458 1 460 . 1 1 71 71 LEU HD23 H 1 0.86 . . 2 . . . . 71 LEU HD2 . 6458 1 461 . 1 1 72 72 ARG H H 1 8.58 . . 1 . . . . 72 ARG H . 6458 1 462 . 1 1 72 72 ARG HA H 1 4.25 . . 1 . . . . 72 ARG HA . 6458 1 463 . 1 1 72 72 ARG HB2 H 1 1.51 . . 2 . . . . 72 ARG HB2 . 6458 1 464 . 1 1 72 72 ARG HB3 H 1 1.75 . . 2 . . . . 72 ARG HB3 . 6458 1 465 . 1 1 72 72 ARG HG2 H 1 1.50 . . 2 . . . . 72 ARG HG2 . 6458 1 466 . 1 1 72 72 ARG HD2 H 1 3.13 . . 2 . . . . 72 ARG HD2 . 6458 1 467 . 1 1 73 73 LEU H H 1 8.30 . . 1 . . . . 73 LEU H . 6458 1 468 . 1 1 73 73 LEU HA H 1 4.36 . . 1 . . . . 73 LEU HA . 6458 1 469 . 1 1 73 73 LEU HB2 H 1 1.54 . . 2 . . . . 73 LEU HB2 . 6458 1 470 . 1 1 73 73 LEU HG H 1 1.63 . . 1 . . . . 73 LEU HG . 6458 1 471 . 1 1 73 73 LEU HD11 H 1 0.92 . . 2 . . . . 73 LEU HD1 . 6458 1 472 . 1 1 73 73 LEU HD12 H 1 0.92 . . 2 . . . . 73 LEU HD1 . 6458 1 473 . 1 1 73 73 LEU HD13 H 1 0.92 . . 2 . . . . 73 LEU HD1 . 6458 1 474 . 1 1 73 73 LEU HD21 H 1 0.87 . . 2 . . . . 73 LEU HD2 . 6458 1 475 . 1 1 73 73 LEU HD22 H 1 0.87 . . 2 . . . . 73 LEU HD2 . 6458 1 476 . 1 1 73 73 LEU HD23 H 1 0.87 . . 2 . . . . 73 LEU HD2 . 6458 1 477 . 1 1 74 74 ARG H H 1 8.39 . . 1 . . . . 74 ARG H . 6458 1 478 . 1 1 74 74 ARG HA H 1 4.27 . . 1 . . . . 74 ARG HA . 6458 1 479 . 1 1 74 74 ARG HB2 H 1 1.74 . . 2 . . . . 74 ARG HB2 . 6458 1 480 . 1 1 74 74 ARG HB3 H 1 1.85 . . 2 . . . . 74 ARG HB3 . 6458 1 481 . 1 1 74 74 ARG HG2 H 1 1.61 . . 2 . . . . 74 ARG HG2 . 6458 1 482 . 1 1 74 74 ARG HD2 H 1 3.19 . . 2 . . . . 74 ARG HD2 . 6458 1 483 . 1 1 75 75 GLY H H 1 8.44 . . 1 . . . . 75 GLY H . 6458 1 484 . 1 1 75 75 GLY HA2 H 1 3.92 . . 2 . . . . 75 GLY HA2 . 6458 1 485 . 1 1 75 75 GLY HA3 H 1 3.97 . . 2 . . . . 75 GLY HA3 . 6458 1 486 . 1 1 76 76 GLY H H 1 7.91 . . 1 . . . . 76 GLY H . 6458 1 487 . 1 1 76 76 GLY HA2 H 1 3.71 . . 2 . . . . 76 GLY HA2 . 6458 1 488 . 1 1 76 76 GLY HA3 H 1 3.79 . . 2 . . . . 76 GLY HA3 . 6458 1 stop_ save_