data_50949 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50949 _Entry.Title ; Backbone 1H, and 15N Chemical Shift Assignments for M82I SUMO1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-19 _Entry.Accession_date 2021-05-19 _Entry.Last_release_date 2021-05-19 _Entry.Original_release_date 2021-05-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 'Kiran Sankar' Chatterjee . . . . 50949 2 Ranabir Das . . . . 50949 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'National Centre for Biological Sciences' . 50949 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50949 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 85 50949 '1H chemical shifts' 85 50949 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 2 . . 2021-11-09 2021-05-19 update BMRB 'update entry citation' 50949 1 . . 2021-07-15 2021-05-19 original author 'original release' 50949 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50948 '1H and 15N Assigned Chemical Shifts for NEDD8 Q40E' 50949 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50949 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34274315 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An "up" oriented methionine-aromatic structural motif in SUMO is critical for its stability and activity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 297 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 100970 _Citation.Page_last 100970 _Citation.Year 2021 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Kiran Sankar' Chatterjee . . . . 50949 1 2 Ranabir Das . . . . 50949 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50949 _Assembly.ID 1 _Assembly.Name SUMO1_M82I _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 12513 _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 'SUMO1 M82I' 1 $entity_1 . . yes native no no . . . 50949 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50949 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MRGSHHHHHHGSMSDQEAKP STEDLGDKKEGEYIKLKVIG QDSSEIHFKVKMTTHLKKLK ESYCQRQGVPMNSLRFLFEG QRIADNHTPKELGIEEEDVI EVYQEQTGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-12 represent a His affinity tag. This is the M82I mutant of human SUMO1 protein. ; _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 109 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation M82I _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12513 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Post Translational Modifier' 50949 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 -11 MET . 50949 1 2 -10 ARG . 50949 1 3 -9 GLY . 50949 1 4 -8 SER . 50949 1 5 -7 HIS . 50949 1 6 -6 HIS . 50949 1 7 -5 HIS . 50949 1 8 -4 HIS . 50949 1 9 -3 HIS . 50949 1 10 -2 HIS . 50949 1 11 -1 GLY . 50949 1 12 0 SER . 50949 1 13 1 MET . 50949 1 14 2 SER . 50949 1 15 3 ASP . 50949 1 16 4 GLN . 50949 1 17 5 GLU . 50949 1 18 6 ALA . 50949 1 19 7 LYS . 50949 1 20 8 PRO . 50949 1 21 9 SER . 50949 1 22 10 THR . 50949 1 23 11 GLU . 50949 1 24 12 ASP . 50949 1 25 13 LEU . 50949 1 26 14 GLY . 50949 1 27 15 ASP . 50949 1 28 16 LYS . 50949 1 29 17 LYS . 50949 1 30 18 GLU . 50949 1 31 19 GLY . 50949 1 32 20 GLU . 50949 1 33 21 TYR . 50949 1 34 22 ILE . 50949 1 35 23 LYS . 50949 1 36 24 LEU . 50949 1 37 25 LYS . 50949 1 38 26 VAL . 50949 1 39 27 ILE . 50949 1 40 28 GLY . 50949 1 41 29 GLN . 50949 1 42 30 ASP . 50949 1 43 31 SER . 50949 1 44 32 SER . 50949 1 45 33 GLU . 50949 1 46 34 ILE . 50949 1 47 35 HIS . 50949 1 48 36 PHE . 50949 1 49 37 LYS . 50949 1 50 38 VAL . 50949 1 51 39 LYS . 50949 1 52 40 MET . 50949 1 53 41 THR . 50949 1 54 42 THR . 50949 1 55 43 HIS . 50949 1 56 44 LEU . 50949 1 57 45 LYS . 50949 1 58 46 LYS . 50949 1 59 47 LEU . 50949 1 60 48 LYS . 50949 1 61 49 GLU . 50949 1 62 50 SER . 50949 1 63 51 TYR . 50949 1 64 52 CYS . 50949 1 65 53 GLN . 50949 1 66 54 ARG . 50949 1 67 55 GLN . 50949 1 68 56 GLY . 50949 1 69 57 VAL . 50949 1 70 58 PRO . 50949 1 71 59 MET . 50949 1 72 60 ASN . 50949 1 73 61 SER . 50949 1 74 62 LEU . 50949 1 75 63 ARG . 50949 1 76 64 PHE . 50949 1 77 65 LEU . 50949 1 78 66 PHE . 50949 1 79 67 GLU . 50949 1 80 68 GLY . 50949 1 81 69 GLN . 50949 1 82 70 ARG . 50949 1 83 71 ILE . 50949 1 84 72 ALA . 50949 1 85 73 ASP . 50949 1 86 74 ASN . 50949 1 87 75 HIS . 50949 1 88 76 THR . 50949 1 89 77 PRO . 50949 1 90 78 LYS . 50949 1 91 79 GLU . 50949 1 92 80 LEU . 50949 1 93 81 GLY . 50949 1 94 82 ILE . 50949 1 95 83 GLU . 50949 1 96 84 GLU . 50949 1 97 85 GLU . 50949 1 98 86 ASP . 50949 1 99 87 VAL . 50949 1 100 88 ILE . 50949 1 101 89 GLU . 50949 1 102 90 VAL . 50949 1 103 91 TYR . 50949 1 104 92 GLN . 50949 1 105 93 GLU . 50949 1 106 94 GLN . 50949 1 107 95 THR . 50949 1 108 96 GLY . 50949 1 109 97 GLY . 50949 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 50949 1 . ARG 2 2 50949 1 . GLY 3 3 50949 1 . SER 4 4 50949 1 . HIS 5 5 50949 1 . HIS 6 6 50949 1 . HIS 7 7 50949 1 . HIS 8 8 50949 1 . HIS 9 9 50949 1 . HIS 10 10 50949 1 . GLY 11 11 50949 1 . SER 12 12 50949 1 . MET 13 13 50949 1 . SER 14 14 50949 1 . ASP 15 15 50949 1 . GLN 16 16 50949 1 . GLU 17 17 50949 1 . ALA 18 18 50949 1 . LYS 19 19 50949 1 . PRO 20 20 50949 1 . SER 21 21 50949 1 . THR 22 22 50949 1 . GLU 23 23 50949 1 . ASP 24 24 50949 1 . LEU 25 25 50949 1 . GLY 26 26 50949 1 . ASP 27 27 50949 1 . LYS 28 28 50949 1 . LYS 29 29 50949 1 . GLU 30 30 50949 1 . GLY 31 31 50949 1 . GLU 32 32 50949 1 . TYR 33 33 50949 1 . ILE 34 34 50949 1 . LYS 35 35 50949 1 . LEU 36 36 50949 1 . LYS 37 37 50949 1 . VAL 38 38 50949 1 . ILE 39 39 50949 1 . GLY 40 40 50949 1 . GLN 41 41 50949 1 . ASP 42 42 50949 1 . SER 43 43 50949 1 . SER 44 44 50949 1 . GLU 45 45 50949 1 . ILE 46 46 50949 1 . HIS 47 47 50949 1 . PHE 48 48 50949 1 . LYS 49 49 50949 1 . VAL 50 50 50949 1 . LYS 51 51 50949 1 . MET 52 52 50949 1 . THR 53 53 50949 1 . THR 54 54 50949 1 . HIS 55 55 50949 1 . LEU 56 56 50949 1 . LYS 57 57 50949 1 . LYS 58 58 50949 1 . LEU 59 59 50949 1 . LYS 60 60 50949 1 . GLU 61 61 50949 1 . SER 62 62 50949 1 . TYR 63 63 50949 1 . CYS 64 64 50949 1 . GLN 65 65 50949 1 . ARG 66 66 50949 1 . GLN 67 67 50949 1 . GLY 68 68 50949 1 . VAL 69 69 50949 1 . PRO 70 70 50949 1 . MET 71 71 50949 1 . ASN 72 72 50949 1 . SER 73 73 50949 1 . LEU 74 74 50949 1 . ARG 75 75 50949 1 . PHE 76 76 50949 1 . LEU 77 77 50949 1 . PHE 78 78 50949 1 . GLU 79 79 50949 1 . GLY 80 80 50949 1 . GLN 81 81 50949 1 . ARG 82 82 50949 1 . ILE 83 83 50949 1 . ALA 84 84 50949 1 . ASP 85 85 50949 1 . ASN 86 86 50949 1 . HIS 87 87 50949 1 . THR 88 88 50949 1 . PRO 89 89 50949 1 . LYS 90 90 50949 1 . GLU 91 91 50949 1 . LEU 92 92 50949 1 . GLY 93 93 50949 1 . ILE 94 94 50949 1 . GLU 95 95 50949 1 . GLU 96 96 50949 1 . GLU 97 97 50949 1 . ASP 98 98 50949 1 . VAL 99 99 50949 1 . ILE 100 100 50949 1 . GLU 101 101 50949 1 . VAL 102 102 50949 1 . TYR 103 103 50949 1 . GLN 104 104 50949 1 . GLU 105 105 50949 1 . GLN 106 106 50949 1 . THR 107 107 50949 1 . GLY 108 108 50949 1 . GLY 109 109 50949 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50949 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50949 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50949 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pQE-80L . . . 50949 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50949 _Sample.ID 1 _Sample.Name SUMO1_M82I _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _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 SUMO1_M82I '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 300 . . mM . . . . 50949 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50949 _Sample_condition_list.ID 1 _Sample_condition_list.Name SUMO1_M82I _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 'ionic strength' 0.162 . M 50949 1 pH 7.4 . pH 50949 1 pressure 1 . atm 50949 1 temperature 298 . K 50949 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50949 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50949 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50949 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50949 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50949 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50949 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50949 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800 Avance III HD' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50949 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50949 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50949 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name SUMO1_M82I_reference _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 50949 1 N 15 water nitrogen . . . . ppm 0 na indirect 0.101329118 . . . . . 50949 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_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50949 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SUMO1_M82I_Chemical Shift' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _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 '2D 1H-15N HSQC' . . . 50949 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50949 1 2 $software_2 . . 50949 1 3 $software_3 . . 50949 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 16 16 GLN H H 1 8.221 0.00 . . . . . . . 4 GLN H . 50949 1 2 . 1 . 1 16 16 GLN N N 15 119.661 0.00 . . . . . . . 4 GLN N . 50949 1 3 . 1 . 1 17 17 GLU H H 1 8.348 0.00 . . . . . . . 5 GLU H . 50949 1 4 . 1 . 1 17 17 GLU N N 15 122.112 0.00 . . . . . . . 5 GLU N . 50949 1 5 . 1 . 1 18 18 ALA H H 1 8.222 0.00 . . . . . . . 6 ALA H . 50949 1 6 . 1 . 1 18 18 ALA N N 15 125.178 0.00 . . . . . . . 6 ALA N . 50949 1 7 . 1 . 1 19 19 LYS H H 1 8.266 0.00 . . . . . . . 7 LYS H . 50949 1 8 . 1 . 1 19 19 LYS N N 15 122.126 0.00 . . . . . . . 7 LYS N . 50949 1 9 . 1 . 1 22 22 THR H H 1 8.218 0.00 . . . . . . . 10 THR H . 50949 1 10 . 1 . 1 22 22 THR N N 15 115.559 0.00 . . . . . . . 10 THR N . 50949 1 11 . 1 . 1 23 23 GLU H H 1 8.356 0.00 . . . . . . . 11 GLU H . 50949 1 12 . 1 . 1 23 23 GLU N N 15 122.901 0.00 . . . . . . . 11 GLU N . 50949 1 13 . 1 . 1 24 24 ASP H H 1 8.383 0.00 . . . . . . . 12 ASP H . 50949 1 14 . 1 . 1 24 24 ASP N N 15 121.980 0.00 . . . . . . . 12 ASP N . 50949 1 15 . 1 . 1 25 25 LEU H H 1 8.350 0.00 . . . . . . . 13 LEU H . 50949 1 16 . 1 . 1 25 25 LEU N N 15 123.522 0.00 . . . . . . . 13 LEU N . 50949 1 17 . 1 . 1 26 26 GLY H H 1 8.440 0.00 . . . . . . . 14 GLY H . 50949 1 18 . 1 . 1 26 26 GLY N N 15 108.847 0.00 . . . . . . . 14 GLY N . 50949 1 19 . 1 . 1 27 27 ASP H H 1 8.211 0.00 . . . . . . . 15 ASP H . 50949 1 20 . 1 . 1 27 27 ASP N N 15 120.445 0.00 . . . . . . . 15 ASP N . 50949 1 21 . 1 . 1 28 28 LYS H H 1 8.260 0.00 . . . . . . . 16 LYS H . 50949 1 22 . 1 . 1 28 28 LYS N N 15 121.340 0.00 . . . . . . . 16 LYS N . 50949 1 23 . 1 . 1 29 29 LYS H H 1 8.260 0.00 . . . . . . . 17 LYS H . 50949 1 24 . 1 . 1 29 29 LYS N N 15 121.340 0.00 . . . . . . . 17 LYS N . 50949 1 25 . 1 . 1 30 30 GLU H H 1 8.470 0.00 . . . . . . . 18 GLU H . 50949 1 26 . 1 . 1 30 30 GLU N N 15 121.763 0.00 . . . . . . . 18 GLU N . 50949 1 27 . 1 . 1 31 31 GLY H H 1 8.426 0.00 . . . . . . . 19 GLY H . 50949 1 28 . 1 . 1 31 31 GLY N N 15 109.580 0.00 . . . . . . . 19 GLY N . 50949 1 29 . 1 . 1 33 33 TYR H H 1 8.311 0.00 . . . . . . . 21 TYR H . 50949 1 30 . 1 . 1 33 33 TYR N N 15 118.996 0.00 . . . . . . . 21 TYR N . 50949 1 31 . 1 . 1 34 34 ILE H H 1 9.184 0.00 . . . . . . . 22 ILE H . 50949 1 32 . 1 . 1 34 34 ILE N N 15 116.310 0.00 . . . . . . . 22 ILE N . 50949 1 33 . 1 . 1 35 35 LYS H H 1 8.769 0.00 . . . . . . . 23 LYS H . 50949 1 34 . 1 . 1 35 35 LYS N N 15 124.054 0.00 . . . . . . . 23 LYS N . 50949 1 35 . 1 . 1 36 36 LEU H H 1 9.080 0.00 . . . . . . . 24 LEU H . 50949 1 36 . 1 . 1 36 36 LEU N N 15 123.827 0.00 . . . . . . . 24 LEU N . 50949 1 37 . 1 . 1 37 37 LYS H H 1 8.445 0.00 . . . . . . . 25 LYS H . 50949 1 38 . 1 . 1 37 37 LYS N N 15 120.700 0.00 . . . . . . . 25 LYS N . 50949 1 39 . 1 . 1 38 38 VAL H H 1 9.093 0.00 . . . . . . . 26 VAL H . 50949 1 40 . 1 . 1 38 38 VAL N N 15 123.845 0.00 . . . . . . . 26 VAL N . 50949 1 41 . 1 . 1 39 39 ILE H H 1 8.988 0.00 . . . . . . . 27 ILE H . 50949 1 42 . 1 . 1 39 39 ILE N N 15 127.699 0.00 . . . . . . . 27 ILE N . 50949 1 43 . 1 . 1 40 40 GLY H H 1 8.474 0.00 . . . . . . . 28 GLY H . 50949 1 44 . 1 . 1 40 40 GLY N N 15 113.235 0.00 . . . . . . . 28 GLY N . 50949 1 45 . 1 . 1 41 41 GLN H H 1 8.681 0.00 . . . . . . . 29 GLN H . 50949 1 46 . 1 . 1 41 41 GLN N N 15 120.323 0.00 . . . . . . . 29 GLN N . 50949 1 47 . 1 . 1 42 42 ASP H H 1 8.369 0.00 . . . . . . . 30 ASP H . 50949 1 48 . 1 . 1 42 42 ASP N N 15 118.461 0.00 . . . . . . . 30 ASP N . 50949 1 49 . 1 . 1 43 43 SER H H 1 8.023 0.00 . . . . . . . 31 SER H . 50949 1 50 . 1 . 1 43 43 SER N N 15 111.169 0.00 . . . . . . . 31 SER N . 50949 1 51 . 1 . 1 44 44 SER H H 1 8.058 0.00 . . . . . . . 32 SER H . 50949 1 52 . 1 . 1 44 44 SER N N 15 117.233 0.00 . . . . . . . 32 SER N . 50949 1 53 . 1 . 1 45 45 GLU H H 1 8.576 0.00 . . . . . . . 33 GLU H . 50949 1 54 . 1 . 1 45 45 GLU N N 15 122.093 0.00 . . . . . . . 33 GLU N . 50949 1 55 . 1 . 1 46 46 ILE H H 1 8.683 0.00 . . . . . . . 34 ILE H . 50949 1 56 . 1 . 1 46 46 ILE N N 15 124.451 0.00 . . . . . . . 34 ILE N . 50949 1 57 . 1 . 1 47 47 HIS H H 1 8.562 0.00 . . . . . . . 35 HIS H . 50949 1 58 . 1 . 1 47 47 HIS N N 15 125.791 0.00 . . . . . . . 35 HIS N . 50949 1 59 . 1 . 1 48 48 PHE H H 1 9.004 0.00 . . . . . . . 36 PHE H . 50949 1 60 . 1 . 1 48 48 PHE N N 15 119.807 0.00 . . . . . . . 36 PHE N . 50949 1 61 . 1 . 1 49 49 LYS H H 1 8.704 0.00 . . . . . . . 37 LYS H . 50949 1 62 . 1 . 1 49 49 LYS N N 15 122.927 0.00 . . . . . . . 37 LYS N . 50949 1 63 . 1 . 1 50 50 VAL H H 1 9.126 0.00 . . . . . . . 38 VAL H . 50949 1 64 . 1 . 1 50 50 VAL N N 15 118.695 0.00 . . . . . . . 38 VAL N . 50949 1 65 . 1 . 1 51 51 LYS H H 1 8.611 0.00 . . . . . . . 39 LYS H . 50949 1 66 . 1 . 1 51 51 LYS N N 15 122.254 0.00 . . . . . . . 39 LYS N . 50949 1 67 . 1 . 1 52 52 MET H H 1 8.476 0.00 . . . . . . . 40 MET H . 50949 1 68 . 1 . 1 52 52 MET N N 15 117.949 0.00 . . . . . . . 40 MET N . 50949 1 69 . 1 . 1 53 53 THR H H 1 7.009 0.00 . . . . . . . 41 THR H . 50949 1 70 . 1 . 1 53 53 THR N N 15 100.437 0.00 . . . . . . . 41 THR N . 50949 1 71 . 1 . 1 54 54 THR H H 1 7.175 0.00 . . . . . . . 42 THR H . 50949 1 72 . 1 . 1 54 54 THR N N 15 120.326 0.00 . . . . . . . 42 THR N . 50949 1 73 . 1 . 1 55 55 HIS H H 1 8.710 0.00 . . . . . . . 43 HIS H . 50949 1 74 . 1 . 1 55 55 HIS N N 15 126.348 0.00 . . . . . . . 43 HIS N . 50949 1 75 . 1 . 1 56 56 LEU H H 1 9.317 0.00 . . . . . . . 44 LEU H . 50949 1 76 . 1 . 1 56 56 LEU N N 15 124.208 0.00 . . . . . . . 44 LEU N . 50949 1 77 . 1 . 1 57 57 LYS H H 1 8.546 0.00 . . . . . . . 45 LYS H . 50949 1 78 . 1 . 1 57 57 LYS N N 15 121.613 0.00 . . . . . . . 45 LYS N . 50949 1 79 . 1 . 1 58 58 LYS H H 1 7.595 0.00 . . . . . . . 46 LYS H . 50949 1 80 . 1 . 1 58 58 LYS N N 15 114.329 0.00 . . . . . . . 46 LYS N . 50949 1 81 . 1 . 1 59 59 LEU H H 1 6.787 0.00 . . . . . . . 47 LEU H . 50949 1 82 . 1 . 1 59 59 LEU N N 15 121.465 0.00 . . . . . . . 47 LEU N . 50949 1 83 . 1 . 1 60 60 LYS H H 1 7.516 0.00 . . . . . . . 48 LYS H . 50949 1 84 . 1 . 1 60 60 LYS N N 15 117.925 0.00 . . . . . . . 48 LYS N . 50949 1 85 . 1 . 1 62 62 SER H H 1 7.990 0.00 . . . . . . . 50 SER H . 50949 1 86 . 1 . 1 62 62 SER N N 15 115.645 0.00 . . . . . . . 50 SER N . 50949 1 87 . 1 . 1 63 63 TYR H H 1 8.817 0.00 . . . . . . . 51 TYR H . 50949 1 88 . 1 . 1 63 63 TYR N N 15 122.730 0.00 . . . . . . . 51 TYR N . 50949 1 89 . 1 . 1 64 64 CYS H H 1 8.682 0.00 . . . . . . . 52 CYS H . 50949 1 90 . 1 . 1 64 64 CYS N N 15 117.501 0.00 . . . . . . . 52 CYS N . 50949 1 91 . 1 . 1 65 65 GLN H H 1 8.327 0.00 . . . . . . . 53 GLN H . 50949 1 92 . 1 . 1 65 65 GLN N N 15 119.166 0.00 . . . . . . . 53 GLN N . 50949 1 93 . 1 . 1 66 66 ARG H H 1 7.979 0.00 . . . . . . . 54 ARG H . 50949 1 94 . 1 . 1 66 66 ARG N N 15 119.910 0.00 . . . . . . . 54 ARG N . 50949 1 95 . 1 . 1 67 67 GLN H H 1 7.858 0.00 . . . . . . . 55 GLN H . 50949 1 96 . 1 . 1 67 67 GLN N N 15 114.024 0.00 . . . . . . . 55 GLN N . 50949 1 97 . 1 . 1 68 68 GLY H H 1 7.952 0.00 . . . . . . . 56 GLY H . 50949 1 98 . 1 . 1 68 68 GLY N N 15 109.706 0.00 . . . . . . . 56 GLY N . 50949 1 99 . 1 . 1 69 69 VAL H H 1 7.617 0.00 . . . . . . . 57 VAL H . 50949 1 100 . 1 . 1 69 69 VAL N N 15 112.220 0.00 . . . . . . . 57 VAL N . 50949 1 101 . 1 . 1 71 71 MET H H 1 8.555 0.00 . . . . . . . 59 MET H . 50949 1 102 . 1 . 1 71 71 MET N N 15 116.696 0.00 . . . . . . . 59 MET N . 50949 1 103 . 1 . 1 72 72 ASN H H 1 8.423 0.00 . . . . . . . 60 ASN H . 50949 1 104 . 1 . 1 72 72 ASN N N 15 113.159 0.00 . . . . . . . 60 ASN N . 50949 1 105 . 1 . 1 73 73 SER H H 1 7.932 0.00 . . . . . . . 61 SER H . 50949 1 106 . 1 . 1 73 73 SER N N 15 113.062 0.00 . . . . . . . 61 SER N . 50949 1 107 . 1 . 1 74 74 LEU H H 1 7.288 0.00 . . . . . . . 62 LEU H . 50949 1 108 . 1 . 1 74 74 LEU N N 15 120.823 0.00 . . . . . . . 62 LEU N . 50949 1 109 . 1 . 1 75 75 ARG H H 1 8.979 0.00 . . . . . . . 63 ARG H . 50949 1 110 . 1 . 1 75 75 ARG N N 15 120.224 0.00 . . . . . . . 63 ARG N . 50949 1 111 . 1 . 1 76 76 PHE H H 1 8.952 0.00 . . . . . . . 64 PHE H . 50949 1 112 . 1 . 1 76 76 PHE N N 15 122.665 0.00 . . . . . . . 64 PHE N . 50949 1 113 . 1 . 1 77 77 LEU H H 1 9.747 0.00 . . . . . . . 65 LEU H . 50949 1 114 . 1 . 1 77 77 LEU N N 15 123.869 0.00 . . . . . . . 65 LEU N . 50949 1 115 . 1 . 1 78 78 PHE H H 1 8.886 0.00 . . . . . . . 66 PHE H . 50949 1 116 . 1 . 1 78 78 PHE N N 15 119.226 0.00 . . . . . . . 66 PHE N . 50949 1 117 . 1 . 1 79 79 GLU H H 1 9.342 0.00 . . . . . . . 67 GLU H . 50949 1 118 . 1 . 1 79 79 GLU N N 15 129.392 0.00 . . . . . . . 67 GLU N . 50949 1 119 . 1 . 1 80 80 GLY H H 1 8.767 0.00 . . . . . . . 68 GLY H . 50949 1 120 . 1 . 1 80 80 GLY N N 15 103.199 0.00 . . . . . . . 68 GLY N . 50949 1 121 . 1 . 1 81 81 GLN H H 1 8.055 0.00 . . . . . . . 69 GLN H . 50949 1 122 . 1 . 1 81 81 GLN N N 15 120.975 0.00 . . . . . . . 69 GLN N . 50949 1 123 . 1 . 1 82 82 ARG H H 1 8.766 0.00 . . . . . . . 70 ARG H . 50949 1 124 . 1 . 1 82 82 ARG N N 15 125.218 0.00 . . . . . . . 70 ARG N . 50949 1 125 . 1 . 1 83 83 ILE H H 1 8.980 0.00 . . . . . . . 71 ILE H . 50949 1 126 . 1 . 1 83 83 ILE N N 15 126.982 0.00 . . . . . . . 71 ILE N . 50949 1 127 . 1 . 1 84 84 ALA H H 1 11.020 0.00 . . . . . . . 72 ALA H . 50949 1 128 . 1 . 1 84 84 ALA N N 15 107.084 0.00 . . . . . . . 72 ALA N . 50949 1 129 . 1 . 1 86 86 ASN H H 1 7.711 0.00 . . . . . . . 74 ASN H . 50949 1 130 . 1 . 1 86 86 ASN N N 15 109.548 0.00 . . . . . . . 74 ASN N . 50949 1 131 . 1 . 1 87 87 HIS H H 1 7.163 0.00 . . . . . . . 75 HIS H . 50949 1 132 . 1 . 1 87 87 HIS N N 15 119.634 0.00 . . . . . . . 75 HIS N . 50949 1 133 . 1 . 1 88 88 THR H H 1 7.409 0.00 . . . . . . . 76 THR H . 50949 1 134 . 1 . 1 88 88 THR N N 15 108.256 0.00 . . . . . . . 76 THR N . 50949 1 135 . 1 . 1 90 90 LYS H H 1 7.958 0.00 . . . . . . . 78 LYS H . 50949 1 136 . 1 . 1 90 90 LYS N N 15 115.225 0.00 . . . . . . . 78 LYS N . 50949 1 137 . 1 . 1 91 91 GLU H H 1 7.846 0.00 . . . . . . . 79 GLU H . 50949 1 138 . 1 . 1 91 91 GLU N N 15 119.644 0.00 . . . . . . . 79 GLU N . 50949 1 139 . 1 . 1 92 92 LEU H H 1 7.384 0.00 . . . . . . . 80 LEU H . 50949 1 140 . 1 . 1 92 92 LEU N N 15 115.232 0.00 . . . . . . . 80 LEU N . 50949 1 141 . 1 . 1 93 93 GLY H H 1 7.687 0.00 . . . . . . . 81 GLY H . 50949 1 142 . 1 . 1 93 93 GLY N N 15 107.643 0.00 . . . . . . . 81 GLY N . 50949 1 143 . 1 . 1 94 94 ILE H H 1 7.445 0.00 . . . . . . . 82 ILE H . 50949 1 144 . 1 . 1 94 94 ILE N N 15 120.623 0.00 . . . . . . . 82 ILE N . 50949 1 145 . 1 . 1 95 95 GLU H H 1 9.283 0.00 . . . . . . . 83 GLU H . 50949 1 146 . 1 . 1 95 95 GLU N N 15 127.193 0.00 . . . . . . . 83 GLU N . 50949 1 147 . 1 . 1 96 96 GLU H H 1 8.365 0.00 . . . . . . . 84 GLU H . 50949 1 148 . 1 . 1 96 96 GLU N N 15 118.707 0.00 . . . . . . . 84 GLU N . 50949 1 149 . 1 . 1 97 97 GLU H H 1 9.174 0.00 . . . . . . . 85 GLU H . 50949 1 150 . 1 . 1 97 97 GLU N N 15 118.115 0.00 . . . . . . . 85 GLU N . 50949 1 151 . 1 . 1 98 98 ASP H H 1 8.066 0.00 . . . . . . . 86 ASP H . 50949 1 152 . 1 . 1 98 98 ASP N N 15 120.305 0.00 . . . . . . . 86 ASP N . 50949 1 153 . 1 . 1 99 99 VAL H H 1 8.233 0.00 . . . . . . . 87 VAL H . 50949 1 154 . 1 . 1 99 99 VAL N N 15 115.559 0.00 . . . . . . . 87 VAL N . 50949 1 155 . 1 . 1 100 100 ILE H H 1 9.067 0.00 . . . . . . . 88 ILE H . 50949 1 156 . 1 . 1 100 100 ILE N N 15 126.888 0.00 . . . . . . . 88 ILE N . 50949 1 157 . 1 . 1 101 101 GLU H H 1 8.844 0.00 . . . . . . . 89 GLU H . 50949 1 158 . 1 . 1 101 101 GLU N N 15 125.796 0.00 . . . . . . . 89 GLU N . 50949 1 159 . 1 . 1 102 102 VAL H H 1 7.803 0.00 . . . . . . . 90 VAL H . 50949 1 160 . 1 . 1 102 102 VAL N N 15 119.366 0.00 . . . . . . . 90 VAL N . 50949 1 161 . 1 . 1 103 103 TYR H H 1 8.564 0.00 . . . . . . . 91 TYR H . 50949 1 162 . 1 . 1 103 103 TYR N N 15 124.263 0.00 . . . . . . . 91 TYR N . 50949 1 163 . 1 . 1 104 104 GLN H H 1 8.683 0.00 . . . . . . . 92 GLN H . 50949 1 164 . 1 . 1 104 104 GLN N N 15 120.952 0.00 . . . . . . . 92 GLN N . 50949 1 165 . 1 . 1 105 105 GLU H H 1 8.451 0.00 . . . . . . . 93 GLU H . 50949 1 166 . 1 . 1 105 105 GLU N N 15 125.165 0.00 . . . . . . . 93 GLU N . 50949 1 167 . 1 . 1 106 106 GLN H H 1 8.738 0.00 . . . . . . . 94 GLN H . 50949 1 168 . 1 . 1 106 106 GLN N N 15 122.829 0.00 . . . . . . . 94 GLN N . 50949 1 169 . 1 . 1 108 108 GLY H H 1 8.001 0.00 . . . . . . . 96 GLY H . 50949 1 170 . 1 . 1 108 108 GLY N N 15 115.344 0.00 . . . . . . . 96 GLY N . 50949 1 stop_ save_