data_51490 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51490 _Entry.Title ; UNC-89 SH3 domain (residues 61-128) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-06-14 _Entry.Accession_date 2022-06-14 _Entry.Last_release_date 2022-06-14 _Entry.Original_release_date 2022-06-14 _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 Borja Mateos . . . 0000-0002-0310-4943 51490 2 Neus Sanfeliu-Cerdan . . . 0000-0002-9569-7351 51490 3 Xavier Salvatella . . . 0000-0002-8371-4185 51490 4 Michael Krieg . . . 0000-0003-0501-5036 51490 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51490 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 200 51490 '15N chemical shifts' 61 51490 '1H chemical shifts' 61 51490 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 . . 2023-07-13 . original BMRB . 51490 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51491 'MEC-2 C-terminal disordered region (residues 372-481)' 51490 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51490 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A viscoelastic switch of Stomatin condensatesgoverns transport and mechanotransduction ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Cell Biol.' _Citation.Journal_name_full 'Nature Cell Biology' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Neus Sanfeliu-Cerdan . . . . 51490 1 2 Borja Mateos . . . . 51490 1 3 Carla Garcia-Cabau . . . . 51490 1 4 Frederic Catala-Castro . . . . 51490 1 5 Maria Ribera . . . . 51490 1 6 Montserrat Porta-de-la-Riva . . . . 51490 1 7 Stefan Wieser . . . . 51490 1 8 Xavier Salvatella . . . . 51490 1 9 Michael Krieg . . . . 51490 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51490 _Assembly.ID 1 _Assembly.Name 'UNC89 SH3 domain' _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 . _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 'UNC89 SH3 domain' 1 $entity_1 . . yes native no no . . . 51490 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51490 _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 ; GPESRSYPVYIAIQDYTPDK EDVEAIPLEQGQIVEVLDKK NSVRWLVRTKARPPRSGWVP GSYFETPTEF ; _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 70 _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 . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 59 GLY . 51490 1 2 60 PRO . 51490 1 3 61 GLU . 51490 1 4 62 SER . 51490 1 5 63 ARG . 51490 1 6 64 SER . 51490 1 7 65 TYR . 51490 1 8 66 PRO . 51490 1 9 67 VAL . 51490 1 10 68 TYR . 51490 1 11 69 ILE . 51490 1 12 70 ALA . 51490 1 13 71 ILE . 51490 1 14 72 GLN . 51490 1 15 73 ASP . 51490 1 16 74 TYR . 51490 1 17 75 THR . 51490 1 18 76 PRO . 51490 1 19 77 ASP . 51490 1 20 78 LYS . 51490 1 21 79 GLU . 51490 1 22 80 ASP . 51490 1 23 81 VAL . 51490 1 24 82 GLU . 51490 1 25 83 ALA . 51490 1 26 84 ILE . 51490 1 27 85 PRO . 51490 1 28 86 LEU . 51490 1 29 87 GLU . 51490 1 30 88 GLN . 51490 1 31 89 GLY . 51490 1 32 90 GLN . 51490 1 33 91 ILE . 51490 1 34 92 VAL . 51490 1 35 93 GLU . 51490 1 36 94 VAL . 51490 1 37 95 LEU . 51490 1 38 96 ASP . 51490 1 39 97 LYS . 51490 1 40 98 LYS . 51490 1 41 99 ASN . 51490 1 42 100 SER . 51490 1 43 101 VAL . 51490 1 44 102 ARG . 51490 1 45 103 TRP . 51490 1 46 104 LEU . 51490 1 47 105 VAL . 51490 1 48 106 ARG . 51490 1 49 107 THR . 51490 1 50 108 LYS . 51490 1 51 109 ALA . 51490 1 52 110 ARG . 51490 1 53 111 PRO . 51490 1 54 112 PRO . 51490 1 55 113 ARG . 51490 1 56 114 SER . 51490 1 57 115 GLY . 51490 1 58 116 TRP . 51490 1 59 117 VAL . 51490 1 60 118 PRO . 51490 1 61 119 GLY . 51490 1 62 120 SER . 51490 1 63 121 TYR . 51490 1 64 122 PHE . 51490 1 65 123 GLU . 51490 1 66 124 THR . 51490 1 67 125 PRO . 51490 1 68 126 THR . 51490 1 69 127 GLU . 51490 1 70 128 PHE . 51490 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 . GLY 1 1 51490 1 . PRO 2 2 51490 1 . GLU 3 3 51490 1 . SER 4 4 51490 1 . ARG 5 5 51490 1 . SER 6 6 51490 1 . TYR 7 7 51490 1 . PRO 8 8 51490 1 . VAL 9 9 51490 1 . TYR 10 10 51490 1 . ILE 11 11 51490 1 . ALA 12 12 51490 1 . ILE 13 13 51490 1 . GLN 14 14 51490 1 . ASP 15 15 51490 1 . TYR 16 16 51490 1 . THR 17 17 51490 1 . PRO 18 18 51490 1 . ASP 19 19 51490 1 . LYS 20 20 51490 1 . GLU 21 21 51490 1 . ASP 22 22 51490 1 . VAL 23 23 51490 1 . GLU 24 24 51490 1 . ALA 25 25 51490 1 . ILE 26 26 51490 1 . PRO 27 27 51490 1 . LEU 28 28 51490 1 . GLU 29 29 51490 1 . GLN 30 30 51490 1 . GLY 31 31 51490 1 . GLN 32 32 51490 1 . ILE 33 33 51490 1 . VAL 34 34 51490 1 . GLU 35 35 51490 1 . VAL 36 36 51490 1 . LEU 37 37 51490 1 . ASP 38 38 51490 1 . LYS 39 39 51490 1 . LYS 40 40 51490 1 . ASN 41 41 51490 1 . SER 42 42 51490 1 . VAL 43 43 51490 1 . ARG 44 44 51490 1 . TRP 45 45 51490 1 . LEU 46 46 51490 1 . VAL 47 47 51490 1 . ARG 48 48 51490 1 . THR 49 49 51490 1 . LYS 50 50 51490 1 . ALA 51 51 51490 1 . ARG 52 52 51490 1 . PRO 53 53 51490 1 . PRO 54 54 51490 1 . ARG 55 55 51490 1 . SER 56 56 51490 1 . GLY 57 57 51490 1 . TRP 58 58 51490 1 . VAL 59 59 51490 1 . PRO 60 60 51490 1 . GLY 61 61 51490 1 . SER 62 62 51490 1 . TYR 63 63 51490 1 . PHE 64 64 51490 1 . GLU 65 65 51490 1 . THR 66 66 51490 1 . PRO 67 67 51490 1 . THR 68 68 51490 1 . GLU 69 69 51490 1 . PHE 70 70 51490 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 51490 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 51490 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 51490 _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 . . pET28 . . . 51490 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51490 _Sample.ID 1 _Sample.Name 'UNC89_SH3 15N 13C' _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 'UNC89 SH3 domain' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.25 . . mM . . . . 51490 1 2 D2O [U-2H] . . . . . . 10 . . % . . . . 51490 1 3 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 51490 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51490 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 51490 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard conditions' _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 . M 51490 1 pH 7.4 . pH 51490 1 pressure 1 . atm 51490 1 temperature 278 . K 51490 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51490 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51490 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51490 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51490 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51490 _Software.ID 3 _Software.Type . _Software.Name MddNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51490 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51490 _Software.ID 4 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51490 4 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 51490 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '800MHz AVANCE NEO' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 51490 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51490 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51490 1 3 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51490 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51490 1 5 '3D HN(CO)CACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51490 1 6 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51490 1 7 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51490 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 51490 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'UNC89_SH3 chemical shift table' _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 C 13 DSS 'methyl protons' . . . . ppm 0 na indirect . . . . . . 51490 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51490 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect . . . . . . 51490 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 51490 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'UNC89_SH3 assignment' _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' . . . 51490 1 2 '3D HNCO' . . . 51490 1 3 '3D HN(CA)CO' . . . 51490 1 4 '3D HNCA' . . . 51490 1 5 '3D HN(CO)CACB' . . . 51490 1 6 '3D HNCACB' . . . 51490 1 7 '3D HN(CO)CA' . . . 51490 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 4 $software_4 . . 51490 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 2 2 PRO C C 13 177.1721436 0.004654117487 . 1 . . . . . 60 PRO C . 51490 1 2 . 1 . 1 2 2 PRO CA C 13 63.64242623 0.03988521904 . 1 . . . . . 60 PRO CA . 51490 1 3 . 1 . 1 2 2 PRO CB C 13 32.10340787 0.006439492436 . 1 . . . . . 60 PRO CB . 51490 1 4 . 1 . 1 3 3 GLU H H 1 8.562705675 0.001983730031 . 1 . . . . . 61 GLU H . 51490 1 5 . 1 . 1 3 3 GLU C C 13 176.721809 0.005871702987 . 1 . . . . . 61 GLU C . 51490 1 6 . 1 . 1 3 3 GLU CA C 13 57.01091445 0.06451305305 . 1 . . . . . 61 GLU CA . 51490 1 7 . 1 . 1 3 3 GLU CB C 13 29.61908634 0.002270028378 . 1 . . . . . 61 GLU CB . 51490 1 8 . 1 . 1 3 3 GLU N N 15 121.7985652 0.01261503566 . 1 . . . . . 61 GLU N . 51490 1 9 . 1 . 1 4 4 SER H H 1 8.030598387 0.002229368946 . 1 . . . . . 62 SER H . 51490 1 10 . 1 . 1 4 4 SER C C 13 174.2618527 0.04658445412 . 1 . . . . . 62 SER C . 51490 1 11 . 1 . 1 4 4 SER CA C 13 58.59667314 0.03722093706 . 1 . . . . . 62 SER CA . 51490 1 12 . 1 . 1 4 4 SER CB C 13 63.57475158 0.04352359333 . 1 . . . . . 62 SER CB . 51490 1 13 . 1 . 1 4 4 SER N N 15 118.3759707 0.006143540042 . 1 . . . . . 62 SER N . 51490 1 14 . 1 . 1 5 5 ARG H H 1 7.977819044 0.001843672475 . 1 . . . . . 63 ARG H . 51490 1 15 . 1 . 1 5 5 ARG C C 13 175.6722182 0.01995093143 . 1 . . . . . 63 ARG C . 51490 1 16 . 1 . 1 5 5 ARG CA C 13 55.99789317 0.0609961849 . 1 . . . . . 63 ARG CA . 51490 1 17 . 1 . 1 5 5 ARG CB C 13 30.98168454 0.003237356701 . 1 . . . . . 63 ARG CB . 51490 1 18 . 1 . 1 5 5 ARG N N 15 124.0591918 0.01405782536 . 1 . . . . . 63 ARG N . 51490 1 19 . 1 . 1 6 6 SER H H 1 7.930207609 0.001139770176 . 1 . . . . . 64 SER H . 51490 1 20 . 1 . 1 6 6 SER C C 13 173.6069821 0.02275760612 . 1 . . . . . 64 SER C . 51490 1 21 . 1 . 1 6 6 SER CA C 13 57.78257241 0.04737819435 . 1 . . . . . 64 SER CA . 51490 1 22 . 1 . 1 6 6 SER CB C 13 63.99421883 0.009775859622 . 1 . . . . . 64 SER CB . 51490 1 23 . 1 . 1 6 6 SER N N 15 118.1276395 0.01403843708 . 1 . . . . . 64 SER N . 51490 1 24 . 1 . 1 7 7 TYR H H 1 7.903036575 0.0007589929693 . 1 . . . . . 65 TYR H . 51490 1 25 . 1 . 1 7 7 TYR CA C 13 56.31294074 0.00519826595 . 1 . . . . . 65 TYR CA . 51490 1 26 . 1 . 1 7 7 TYR CB C 13 38.73018123 0 . 1 . . . . . 65 TYR CB . 51490 1 27 . 1 . 1 7 7 TYR N N 15 123.6882756 0.01353871039 . 1 . . . . . 65 TYR N . 51490 1 28 . 1 . 1 8 8 PRO C C 13 175.5853393 0.001521980551 . 1 . . . . . 66 PRO C . 51490 1 29 . 1 . 1 8 8 PRO CA C 13 63.18284818 0.09351098608 . 1 . . . . . 66 PRO CA . 51490 1 30 . 1 . 1 8 8 PRO CB C 13 32.81325651 0 . 1 . . . . . 66 PRO CB . 51490 1 31 . 1 . 1 9 9 VAL H H 1 7.736671123 0.001315319515 . 1 . . . . . 67 VAL H . 51490 1 32 . 1 . 1 9 9 VAL C C 13 176.0827614 0.01945968299 . 1 . . . . . 67 VAL C . 51490 1 33 . 1 . 1 9 9 VAL CA C 13 61.0132343 0.07164313645 . 1 . . . . . 67 VAL CA . 51490 1 34 . 1 . 1 9 9 VAL CB C 13 33.45570498 0.1094084713 . 1 . . . . . 67 VAL CB . 51490 1 35 . 1 . 1 9 9 VAL N N 15 119.7306818 0.01222415907 . 1 . . . . . 67 VAL N . 51490 1 36 . 1 . 1 10 10 TYR H H 1 8.598407436 0.002058290588 . 1 . . . . . 68 TYR H . 51490 1 37 . 1 . 1 10 10 TYR C C 13 173.500275 0.02181638748 . 1 . . . . . 68 TYR C . 51490 1 38 . 1 . 1 10 10 TYR CA C 13 56.96339741 0.03035134045 . 1 . . . . . 68 TYR CA . 51490 1 39 . 1 . 1 10 10 TYR CB C 13 43.99521569 0.0005413244354 . 1 . . . . . 68 TYR CB . 51490 1 40 . 1 . 1 10 10 TYR N N 15 125.1549936 0.02773548101 . 1 . . . . . 68 TYR N . 51490 1 41 . 1 . 1 11 11 ILE H H 1 8.539423004 0.001798492022 . 1 . . . . . 69 ILE H . 51490 1 42 . 1 . 1 11 11 ILE C C 13 176.368125 0.004897705849 . 1 . . . . . 69 ILE C . 51490 1 43 . 1 . 1 11 11 ILE CA C 13 59.41285163 0.08356223373 . 1 . . . . . 69 ILE CA . 51490 1 44 . 1 . 1 11 11 ILE CB C 13 41.44881478 0.007469109102 . 1 . . . . . 69 ILE CB . 51490 1 45 . 1 . 1 11 11 ILE N N 15 118.3761103 0.01160060258 . 1 . . . . . 69 ILE N . 51490 1 46 . 1 . 1 12 12 ALA H H 1 8.641099499 0.001246003055 . 1 . . . . . 70 ALA H . 51490 1 47 . 1 . 1 12 12 ALA C C 13 180.3690453 0.00997479475 . 1 . . . . . 70 ALA C . 51490 1 48 . 1 . 1 12 12 ALA CA C 13 52.19783725 0.01158680715 . 1 . . . . . 70 ALA CA . 51490 1 49 . 1 . 1 12 12 ALA CB C 13 18.86315856 0.04932546248 . 1 . . . . . 70 ALA CB . 51490 1 50 . 1 . 1 12 12 ALA N N 15 129.4408653 0.04696350002 . 1 . . . . . 70 ALA N . 51490 1 51 . 1 . 1 13 13 ILE H H 1 8.83946526 0.00341513193 . 1 . . . . . 71 ILE H . 51490 1 52 . 1 . 1 13 13 ILE C C 13 175.3761857 0.003971461702 . 1 . . . . . 71 ILE C . 51490 1 53 . 1 . 1 13 13 ILE CA C 13 62.72675116 0.01574313499 . 1 . . . . . 71 ILE CA . 51490 1 54 . 1 . 1 13 13 ILE CB C 13 38.91803331 0.02361886032 . 1 . . . . . 71 ILE CB . 51490 1 55 . 1 . 1 13 13 ILE N N 15 122.9953813 0.01929467542 . 1 . . . . . 71 ILE N . 51490 1 56 . 1 . 1 14 14 GLN H H 1 7.120782508 0.0009805090122 . 1 . . . . . 72 GLN H . 51490 1 57 . 1 . 1 14 14 GLN C C 13 172.4972606 0.003864247848 . 1 . . . . . 72 GLN C . 51490 1 58 . 1 . 1 14 14 GLN CA C 13 53.80565853 0.04374612433 . 1 . . . . . 72 GLN CA . 51490 1 59 . 1 . 1 14 14 GLN CB C 13 32.52409807 0.01149172326 . 1 . . . . . 72 GLN CB . 51490 1 60 . 1 . 1 14 14 GLN N N 15 115.7737053 0.005332881459 . 1 . . . . . 72 GLN N . 51490 1 61 . 1 . 1 15 15 ASP H H 1 8.252571265 0.001648718919 . 1 . . . . . 73 ASP H . 51490 1 62 . 1 . 1 15 15 ASP C C 13 175.5528093 0.01822007268 . 1 . . . . . 73 ASP C . 51490 1 63 . 1 . 1 15 15 ASP CA C 13 55.07503027 0.05441988275 . 1 . . . . . 73 ASP CA . 51490 1 64 . 1 . 1 15 15 ASP CB C 13 41.44328315 0.004436507116 . 1 . . . . . 73 ASP CB . 51490 1 65 . 1 . 1 15 15 ASP N N 15 118.9063101 0.02579023402 . 1 . . . . . 73 ASP N . 51490 1 66 . 1 . 1 16 16 TYR H H 1 8.50644095 0.001740093765 . 1 . . . . . 74 TYR H . 51490 1 67 . 1 . 1 16 16 TYR C C 13 174.5754077 0.01096588972 . 1 . . . . . 74 TYR C . 51490 1 68 . 1 . 1 16 16 TYR CA C 13 56.4547813 0.04389491807 . 1 . . . . . 74 TYR CA . 51490 1 69 . 1 . 1 16 16 TYR CB C 13 41.43490628 0.03059913843 . 1 . . . . . 74 TYR CB . 51490 1 70 . 1 . 1 16 16 TYR N N 15 122.2545871 0.05296347013 . 1 . . . . . 74 TYR N . 51490 1 71 . 1 . 1 17 17 THR H H 1 8.003021569 0.003262996022 . 1 . . . . . 75 THR H . 51490 1 72 . 1 . 1 17 17 THR C C 13 171.5529865 0 . 1 . . . . . 75 THR C . 51490 1 73 . 1 . 1 17 17 THR CA C 13 58.30582887 0.02197536071 . 1 . . . . . 75 THR CA . 51490 1 74 . 1 . 1 17 17 THR CB C 13 69.91147451 0 . 1 . . . . . 75 THR CB . 51490 1 75 . 1 . 1 17 17 THR N N 15 125.7551142 0.04018690206 . 1 . . . . . 75 THR N . 51490 1 76 . 1 . 1 18 18 PRO C C 13 176.4615958 0.02074062682 . 1 . . . . . 76 PRO C . 51490 1 77 . 1 . 1 18 18 PRO CA C 13 61.67897285 0.0487448416 . 1 . . . . . 76 PRO CA . 51490 1 78 . 1 . 1 18 18 PRO CB C 13 32.49739403 0.04927472128 . 1 . . . . . 76 PRO CB . 51490 1 79 . 1 . 1 19 19 ASP H H 1 8.555162587 0.001632889908 . 1 . . . . . 77 ASP H . 51490 1 80 . 1 . 1 19 19 ASP C C 13 178.2572412 0.0012054383 . 1 . . . . . 77 ASP C . 51490 1 81 . 1 . 1 19 19 ASP CA C 13 54.8215347 0.04842279623 . 1 . . . . . 77 ASP CA . 51490 1 82 . 1 . 1 19 19 ASP CB C 13 42.00401267 0.0142788648 . 1 . . . . . 77 ASP CB . 51490 1 83 . 1 . 1 19 19 ASP N N 15 123.0366936 0.02235964786 . 1 . . . . . 77 ASP N . 51490 1 84 . 1 . 1 20 20 LYS H H 1 8.455618002 0.001169573208 . 1 . . . . . 78 LYS H . 51490 1 85 . 1 . 1 20 20 LYS C C 13 177.9275583 0.006226901191 . 1 . . . . . 78 LYS C . 51490 1 86 . 1 . 1 20 20 LYS CA C 13 59.11419098 0.06040815064 . 1 . . . . . 78 LYS CA . 51490 1 87 . 1 . 1 20 20 LYS CB C 13 32.09839717 0.04381740018 . 1 . . . . . 78 LYS CB . 51490 1 88 . 1 . 1 20 20 LYS N N 15 125.2056295 0.02774716966 . 1 . . . . . 78 LYS N . 51490 1 89 . 1 . 1 21 21 GLU H H 1 8.384396901 0.001633507156 . 1 . . . . . 79 GLU H . 51490 1 90 . 1 . 1 21 21 GLU C C 13 176.7885764 0.001996472937 . 1 . . . . . 79 GLU C . 51490 1 91 . 1 . 1 21 21 GLU CA C 13 57.28678149 0.01537013237 . 1 . . . . . 79 GLU CA . 51490 1 92 . 1 . 1 21 21 GLU CB C 13 28.95580126 0.008622835299 . 1 . . . . . 79 GLU CB . 51490 1 93 . 1 . 1 21 21 GLU N N 15 116.6968734 0.04286364181 . 1 . . . . . 79 GLU N . 51490 1 94 . 1 . 1 22 22 ASP H H 1 7.326451113 0.002201649711 . 1 . . . . . 80 ASP H . 51490 1 95 . 1 . 1 22 22 ASP C C 13 177.2262784 0 . 1 . . . . . 80 ASP C . 51490 1 96 . 1 . 1 22 22 ASP CA C 13 53.09142338 0.03087131433 . 1 . . . . . 80 ASP CA . 51490 1 97 . 1 . 1 22 22 ASP CB C 13 39.60227714 0 . 1 . . . . . 80 ASP CB . 51490 1 98 . 1 . 1 22 22 ASP N N 15 122.240244 0.02971715731 . 1 . . . . . 80 ASP N . 51490 1 99 . 1 . 1 23 23 VAL H H 1 7.488743261 0 . 1 . . . . . 81 VAL H . 51490 1 100 . 1 . 1 23 23 VAL C C 13 177.4686695 0 . 1 . . . . . 81 VAL C . 51490 1 101 . 1 . 1 23 23 VAL CA C 13 64.09977595 0.09103758423 . 1 . . . . . 81 VAL CA . 51490 1 102 . 1 . 1 23 23 VAL CB C 13 31.89685137 0.1228182434 . 1 . . . . . 81 VAL CB . 51490 1 103 . 1 . 1 23 23 VAL N N 15 119.5547568 0 . 1 . . . . . 81 VAL N . 51490 1 104 . 1 . 1 24 24 GLU H H 1 8.377110679 0.002896215995 . 1 . . . . . 82 GLU H . 51490 1 105 . 1 . 1 24 24 GLU C C 13 176.3599056 0.0002487829042 . 1 . . . . . 82 GLU C . 51490 1 106 . 1 . 1 24 24 GLU CA C 13 56.7331298 0.0479429344 . 1 . . . . . 82 GLU CA . 51490 1 107 . 1 . 1 24 24 GLU CB C 13 30.02513781 0.02095499261 . 1 . . . . . 82 GLU CB . 51490 1 108 . 1 . 1 24 24 GLU N N 15 120.0166444 0.0544755206 . 1 . . . . . 82 GLU N . 51490 1 109 . 1 . 1 25 25 ALA H H 1 7.141580186 0.001304357595 . 1 . . . . . 83 ALA H . 51490 1 110 . 1 . 1 25 25 ALA C C 13 177.7498119 0.03547396957 . 1 . . . . . 83 ALA C . 51490 1 111 . 1 . 1 25 25 ALA CA C 13 51.82347229 0.006711582518 . 1 . . . . . 83 ALA CA . 51490 1 112 . 1 . 1 25 25 ALA CB C 13 22.91365656 0.003831836961 . 1 . . . . . 83 ALA CB . 51490 1 113 . 1 . 1 25 25 ALA N N 15 123.5552332 0.02743966871 . 1 . . . . . 83 ALA N . 51490 1 114 . 1 . 1 26 26 ILE H H 1 6.491739323 0.002545428115 . 1 . . . . . 84 ILE H . 51490 1 115 . 1 . 1 26 26 ILE C C 13 171.1174521 0 . 1 . . . . . 84 ILE C . 51490 1 116 . 1 . 1 26 26 ILE CA C 13 57.67716387 0 . 1 . . . . . 84 ILE CA . 51490 1 117 . 1 . 1 26 26 ILE CB C 13 51.78526161 8.007762284 . 1 . . . . . 84 ILE CB . 51490 1 118 . 1 . 1 26 26 ILE N N 15 112.7453648 0.0642663296 . 1 . . . . . 84 ILE N . 51490 1 119 . 1 . 1 27 27 PRO C C 13 176.3789461 0.02523449792 . 1 . . . . . 85 PRO C . 51490 1 120 . 1 . 1 27 27 PRO CA C 13 61.76418023 0.03946107509 . 1 . . . . . 85 PRO CA . 51490 1 121 . 1 . 1 27 27 PRO CB C 13 32.61986027 0.0004733839163 . 1 . . . . . 85 PRO CB . 51490 1 122 . 1 . 1 28 28 LEU H H 1 8.292561931 0.001317222096 . 1 . . . . . 86 LEU H . 51490 1 123 . 1 . 1 28 28 LEU C C 13 177.1760684 0.0004002479191 . 1 . . . . . 86 LEU C . 51490 1 124 . 1 . 1 28 28 LEU CA C 13 53.6576823 0.05704111439 . 1 . . . . . 86 LEU CA . 51490 1 125 . 1 . 1 28 28 LEU CB C 13 47.78200918 0.05978487714 . 1 . . . . . 86 LEU CB . 51490 1 126 . 1 . 1 28 28 LEU N N 15 115.945788 0.01361674437 . 1 . . . . . 86 LEU N . 51490 1 127 . 1 . 1 29 29 GLU H H 1 8.259447707 0.001433000803 . 1 . . . . . 87 GLU H . 51490 1 128 . 1 . 1 29 29 GLU C C 13 175.4025504 0.01404224132 . 1 . . . . . 87 GLU C . 51490 1 129 . 1 . 1 29 29 GLU CA C 13 54.08865428 0.05404747254 . 1 . . . . . 87 GLU CA . 51490 1 130 . 1 . 1 29 29 GLU CB C 13 32.41890084 0.001296775638 . 1 . . . . . 87 GLU CB . 51490 1 131 . 1 . 1 29 29 GLU N N 15 122.8460226 0.01419514219 . 1 . . . . . 87 GLU N . 51490 1 132 . 1 . 1 30 30 GLN H H 1 8.884546364 0.002178790126 . 1 . . . . . 88 GLN H . 51490 1 133 . 1 . 1 30 30 GLN C C 13 176.8647776 0.02160536642 . 1 . . . . . 88 GLN C . 51490 1 134 . 1 . 1 30 30 GLN CA C 13 58.71014031 0.02528190378 . 1 . . . . . 88 GLN CA . 51490 1 135 . 1 . 1 30 30 GLN CB C 13 28.41353837 0.01795925908 . 1 . . . . . 88 GLN CB . 51490 1 136 . 1 . 1 30 30 GLN N N 15 122.7903606 0.02853054881 . 1 . . . . . 88 GLN N . 51490 1 137 . 1 . 1 31 31 GLY H H 1 8.754830626 0.002675786881 . 1 . . . . . 89 GLY H . 51490 1 138 . 1 . 1 31 31 GLY C C 13 173.7594537 0.01298817647 . 1 . . . . . 89 GLY C . 51490 1 139 . 1 . 1 31 31 GLY CA C 13 45.15657567 0.005570105783 . 1 . . . . . 89 GLY CA . 51490 1 140 . 1 . 1 31 31 GLY N N 15 116.3228847 0.04689415774 . 1 . . . . . 89 GLY N . 51490 1 141 . 1 . 1 32 32 GLN H H 1 8.06789718 0.0007800039266 . 1 . . . . . 90 GLN H . 51490 1 142 . 1 . 1 32 32 GLN C C 13 175.0139417 0.005201043154 . 1 . . . . . 90 GLN C . 51490 1 143 . 1 . 1 32 32 GLN CA C 13 57.38755443 0.06173135192 . 1 . . . . . 90 GLN CA . 51490 1 144 . 1 . 1 32 32 GLN CB C 13 30.05411325 0.01672376713 . 1 . . . . . 90 GLN CB . 51490 1 145 . 1 . 1 32 32 GLN N N 15 122.8659244 0.01054515542 . 1 . . . . . 90 GLN N . 51490 1 146 . 1 . 1 33 33 ILE H H 1 8.155835298 0.0009667874558 . 1 . . . . . 91 ILE H . 51490 1 147 . 1 . 1 33 33 ILE C C 13 176.7189128 0.008559405237 . 1 . . . . . 91 ILE C . 51490 1 148 . 1 . 1 33 33 ILE CA C 13 61.20844741 0.04509257171 . 1 . . . . . 91 ILE CA . 51490 1 149 . 1 . 1 33 33 ILE CB C 13 38.9037463 0.05134139372 . 1 . . . . . 91 ILE CB . 51490 1 150 . 1 . 1 33 33 ILE N N 15 126.0043594 0.01191582113 . 1 . . . . . 91 ILE N . 51490 1 151 . 1 . 1 34 34 VAL H H 1 8.851186487 0.00171131532 . 1 . . . . . 92 VAL H . 51490 1 152 . 1 . 1 34 34 VAL C C 13 174.5307557 0.01025123984 . 1 . . . . . 92 VAL C . 51490 1 153 . 1 . 1 34 34 VAL CA C 13 58.55931589 0.03546434387 . 1 . . . . . 92 VAL CA . 51490 1 154 . 1 . 1 34 34 VAL CB C 13 35.43178111 0.0366196339 . 1 . . . . . 92 VAL CB . 51490 1 155 . 1 . 1 34 34 VAL N N 15 119.0930034 0.01003531894 . 1 . . . . . 92 VAL N . 51490 1 156 . 1 . 1 35 35 GLU H H 1 8.609825423 0.001693572607 . 1 . . . . . 93 GLU H . 51490 1 157 . 1 . 1 35 35 GLU C C 13 176.490634 0.02134155049 . 1 . . . . . 93 GLU C . 51490 1 158 . 1 . 1 35 35 GLU CA C 13 54.34866195 0.04734742787 . 1 . . . . . 93 GLU CA . 51490 1 159 . 1 . 1 35 35 GLU CB C 13 32.6036248 0.01244309521 . 1 . . . . . 93 GLU CB . 51490 1 160 . 1 . 1 35 35 GLU N N 15 118.5324365 0.01348446241 . 1 . . . . . 93 GLU N . 51490 1 161 . 1 . 1 36 36 VAL H H 1 8.320795164 0.001395499285 . 1 . . . . . 94 VAL H . 51490 1 162 . 1 . 1 36 36 VAL C C 13 174.536586 0.005218376889 . 1 . . . . . 94 VAL C . 51490 1 163 . 1 . 1 36 36 VAL CA C 13 63.09874948 0.05433266734 . 1 . . . . . 94 VAL CA . 51490 1 164 . 1 . 1 36 36 VAL CB C 13 31.92089901 0.1211152935 . 1 . . . . . 94 VAL CB . 51490 1 165 . 1 . 1 36 36 VAL N N 15 122.6983499 0.04620841851 . 1 . . . . . 94 VAL N . 51490 1 166 . 1 . 1 37 37 LEU H H 1 8.176416591 0.003945231272 . 1 . . . . . 95 LEU H . 51490 1 167 . 1 . 1 37 37 LEU C C 13 178.0494954 0.002322497534 . 1 . . . . . 95 LEU C . 51490 1 168 . 1 . 1 37 37 LEU CA C 13 56.22926596 0.05257896334 . 1 . . . . . 95 LEU CA . 51490 1 169 . 1 . 1 37 37 LEU CB C 13 41.42825579 0.02217470823 . 1 . . . . . 95 LEU CB . 51490 1 170 . 1 . 1 37 37 LEU N N 15 130.0681946 0.0427081181 . 1 . . . . . 95 LEU N . 51490 1 171 . 1 . 1 38 38 ASP H H 1 6.967601522 0.001598134788 . 1 . . . . . 96 ASP H . 51490 1 172 . 1 . 1 38 38 ASP C C 13 175.1122933 0.006728912964 . 1 . . . . . 96 ASP C . 51490 1 173 . 1 . 1 38 38 ASP CA C 13 54.81690351 0.07558241311 . 1 . . . . . 96 ASP CA . 51490 1 174 . 1 . 1 38 38 ASP CB C 13 43.46608288 0.02601791972 . 1 . . . . . 96 ASP CB . 51490 1 175 . 1 . 1 38 38 ASP N N 15 116.7780047 0.02914370195 . 1 . . . . . 96 ASP N . 51490 1 176 . 1 . 1 39 39 LYS H H 1 8.550810101 0.002417909924 . 1 . . . . . 97 LYS H . 51490 1 177 . 1 . 1 39 39 LYS C C 13 175.97461 0.01255069663 . 1 . . . . . 97 LYS C . 51490 1 178 . 1 . 1 39 39 LYS CA C 13 54.78368714 0.0675921915 . 1 . . . . . 97 LYS CA . 51490 1 179 . 1 . 1 39 39 LYS CB C 13 29.3295481 0.1223739508 . 1 . . . . . 97 LYS CB . 51490 1 180 . 1 . 1 39 39 LYS N N 15 126.0357774 0.0606072027 . 1 . . . . . 97 LYS N . 51490 1 181 . 1 . 1 40 40 LYS H H 1 8.166167044 0.003314945649 . 1 . . . . . 98 LYS H . 51490 1 182 . 1 . 1 40 40 LYS C C 13 177.4539886 0.03338253995 . 1 . . . . . 98 LYS C . 51490 1 183 . 1 . 1 40 40 LYS CA C 13 59.39541369 0.02525425485 . 1 . . . . . 98 LYS CA . 51490 1 184 . 1 . 1 40 40 LYS CB C 13 32.59434197 0.03695361333 . 1 . . . . . 98 LYS CB . 51490 1 185 . 1 . 1 40 40 LYS N N 15 123.4109865 0.01002816501 . 1 . . . . . 98 LYS N . 51490 1 186 . 1 . 1 41 41 ASN H H 1 8.674796077 0.00227862863 . 1 . . . . . 99 ASN H . 51490 1 187 . 1 . 1 41 41 ASN C C 13 175.3100411 0.01558931112 . 1 . . . . . 99 ASN C . 51490 1 188 . 1 . 1 41 41 ASN CA C 13 52.65715309 0.04157656871 . 1 . . . . . 99 ASN CA . 51490 1 189 . 1 . 1 41 41 ASN CB C 13 39.72578737 0.08744728756 . 1 . . . . . 99 ASN CB . 51490 1 190 . 1 . 1 41 41 ASN N N 15 118.8248603 0.02504743031 . 1 . . . . . 99 ASN N . 51490 1 191 . 1 . 1 42 42 SER H H 1 8.360343722 0.001384113024 . 1 . . . . . 100 SER H . 51490 1 192 . 1 . 1 42 42 SER C C 13 175.9797387 0.02595417544 . 1 . . . . . 100 SER C . 51490 1 193 . 1 . 1 42 42 SER CA C 13 61.2348568 0.05081843455 . 1 . . . . . 100 SER CA . 51490 1 194 . 1 . 1 42 42 SER CB C 13 63.42894753 0.03543935865 . 1 . . . . . 100 SER CB . 51490 1 195 . 1 . 1 42 42 SER N N 15 117.0867117 0.09099185974 . 1 . . . . . 100 SER N . 51490 1 196 . 1 . 1 43 43 VAL H H 1 7.729015514 0.000746536043 . 1 . . . . . 101 VAL H . 51490 1 197 . 1 . 1 43 43 VAL C C 13 177.1969001 0.002778198475 . 1 . . . . . 101 VAL C . 51490 1 198 . 1 . 1 43 43 VAL CA C 13 64.23884056 0.05430721464 . 1 . . . . . 101 VAL CA . 51490 1 199 . 1 . 1 43 43 VAL CB C 13 32.32619998 0.00803259369 . 1 . . . . . 101 VAL CB . 51490 1 200 . 1 . 1 43 43 VAL N N 15 118.5696845 0.006426434846 . 1 . . . . . 101 VAL N . 51490 1 201 . 1 . 1 44 44 ARG H H 1 7.496612456 0.002470987851 . 1 . . . . . 102 ARG H . 51490 1 202 . 1 . 1 44 44 ARG C C 13 173.1880437 0.009929654051 . 1 . . . . . 102 ARG C . 51490 1 203 . 1 . 1 44 44 ARG CA C 13 56.58699191 0.03379119661 . 1 . . . . . 102 ARG CA . 51490 1 204 . 1 . 1 44 44 ARG CB C 13 33.51030985 0.003129042419 . 1 . . . . . 102 ARG CB . 51490 1 205 . 1 . 1 44 44 ARG N N 15 120.9291351 0.0195300236 . 1 . . . . . 102 ARG N . 51490 1 206 . 1 . 1 45 45 TRP H H 1 9.161603528 0.003609847964 . 1 . . . . . 103 TRP H . 51490 1 207 . 1 . 1 45 45 TRP C C 13 174.4113687 0.004931948096 . 1 . . . . . 103 TRP C . 51490 1 208 . 1 . 1 45 45 TRP CA C 13 54.34284117 0.09113428991 . 1 . . . . . 103 TRP CA . 51490 1 209 . 1 . 1 45 45 TRP CB C 13 31.93984479 0.0229753951 . 1 . . . . . 103 TRP CB . 51490 1 210 . 1 . 1 45 45 TRP N N 15 126.7965404 0.06615008639 . 1 . . . . . 103 TRP N . 51490 1 211 . 1 . 1 46 46 LEU H H 1 8.182547106 0.001165540894 . 1 . . . . . 104 LEU H . 51490 1 212 . 1 . 1 46 46 LEU C C 13 175.9876785 0.007477027539 . 1 . . . . . 104 LEU C . 51490 1 213 . 1 . 1 46 46 LEU CA C 13 54.02921318 0.06443923663 . 1 . . . . . 104 LEU CA . 51490 1 214 . 1 . 1 46 46 LEU CB C 13 41.00728849 0.038511609 . 1 . . . . . 104 LEU CB . 51490 1 215 . 1 . 1 46 46 LEU N N 15 126.3125125 0.03256719792 . 1 . . . . . 104 LEU N . 51490 1 216 . 1 . 1 47 47 VAL H H 1 8.529282232 0.001127481801 . 1 . . . . . 105 VAL H . 51490 1 217 . 1 . 1 47 47 VAL C C 13 173.2849699 0.01780307617 . 1 . . . . . 105 VAL C . 51490 1 218 . 1 . 1 47 47 VAL CA C 13 58.33554222 0.03153486052 . 1 . . . . . 105 VAL CA . 51490 1 219 . 1 . 1 47 47 VAL CB C 13 34.96117559 0.0591358691 . 1 . . . . . 105 VAL CB . 51490 1 220 . 1 . 1 47 47 VAL N N 15 121.1095444 0.0527172232 . 1 . . . . . 105 VAL N . 51490 1 221 . 1 . 1 48 48 ARG H H 1 8.746717237 0.002249225469 . 1 . . . . . 106 ARG H . 51490 1 222 . 1 . 1 48 48 ARG C C 13 176.2331046 0.0113011023 . 1 . . . . . 106 ARG C . 51490 1 223 . 1 . 1 48 48 ARG CA C 13 54.16697808 0.01228137923 . 1 . . . . . 106 ARG CA . 51490 1 224 . 1 . 1 48 48 ARG CB C 13 35.10383789 0 . 1 . . . . . 106 ARG CB . 51490 1 225 . 1 . 1 48 48 ARG N N 15 120.8919892 0.02678370828 . 1 . . . . . 106 ARG N . 51490 1 226 . 1 . 1 49 49 THR H H 1 9.020072613 0.001919211219 . 1 . . . . . 107 THR H . 51490 1 227 . 1 . 1 49 49 THR C C 13 173.9288791 0.01652861763 . 1 . . . . . 107 THR C . 51490 1 228 . 1 . 1 49 49 THR CA C 13 61.76474215 0.03625947578 . 1 . . . . . 107 THR CA . 51490 1 229 . 1 . 1 49 49 THR CB C 13 70.04080744 0.02458087349 . 1 . . . . . 107 THR CB . 51490 1 230 . 1 . 1 49 49 THR N N 15 117.0355807 0.0694042768 . 1 . . . . . 107 THR N . 51490 1 231 . 1 . 1 50 50 LYS H H 1 8.332186453 0.002579657301 . 1 . . . . . 108 LYS H . 51490 1 232 . 1 . 1 50 50 LYS C C 13 176.2332304 0.004631761608 . 1 . . . . . 108 LYS C . 51490 1 233 . 1 . 1 50 50 LYS CA C 13 55.23107277 0.05398196731 . 1 . . . . . 108 LYS CA . 51490 1 234 . 1 . 1 50 50 LYS CB C 13 30.81128408 0.0978733141 . 1 . . . . . 108 LYS CB . 51490 1 235 . 1 . 1 50 50 LYS N N 15 119.1001923 0.04175103314 . 1 . . . . . 108 LYS N . 51490 1 236 . 1 . 1 51 51 ALA H H 1 6.76052227 0.002219945183 . 1 . . . . . 109 ALA H . 51490 1 237 . 1 . 1 51 51 ALA C C 13 175.0736842 0.004894285209 . 1 . . . . . 109 ALA C . 51490 1 238 . 1 . 1 51 51 ALA CA C 13 51.66972725 0.02379263195 . 1 . . . . . 109 ALA CA . 51490 1 239 . 1 . 1 51 51 ALA CB C 13 20.72911917 0.02252933098 . 1 . . . . . 109 ALA CB . 51490 1 240 . 1 . 1 51 51 ALA N N 15 123.2758193 0.01247211071 . 1 . . . . . 109 ALA N . 51490 1 241 . 1 . 1 52 52 ARG H H 1 7.954765266 0.001078036962 . 1 . . . . . 110 ARG H . 51490 1 242 . 1 . 1 52 52 ARG C C 13 174.3081681 0 . 1 . . . . . 110 ARG C . 51490 1 243 . 1 . 1 52 52 ARG CA C 13 52.64063014 0.025534582 . 1 . . . . . 110 ARG CA . 51490 1 244 . 1 . 1 52 52 ARG CB C 13 31.11087172 0 . 1 . . . . . 110 ARG CB . 51490 1 245 . 1 . 1 52 52 ARG N N 15 118.8147395 0.006192076835 . 1 . . . . . 110 ARG N . 51490 1 246 . 1 . 1 54 54 PRO C C 13 177.4153351 0 . 1 . . . . . 112 PRO C . 51490 1 247 . 1 . 1 54 54 PRO CA C 13 63.65378703 0 . 1 . . . . . 112 PRO CA . 51490 1 248 . 1 . 1 54 54 PRO CB C 13 32.44901635 0 . 1 . . . . . 112 PRO CB . 51490 1 249 . 1 . 1 55 55 ARG H H 1 7.614219273 0.001139521119 . 1 . . . . . 113 ARG H . 51490 1 250 . 1 . 1 55 55 ARG C C 13 174.9589944 0.009031912673 . 1 . . . . . 113 ARG C . 51490 1 251 . 1 . 1 55 55 ARG CA C 13 54.72426654 0.01410866469 . 1 . . . . . 113 ARG CA . 51490 1 252 . 1 . 1 55 55 ARG CB C 13 33.09478927 0.05920531079 . 1 . . . . . 113 ARG CB . 51490 1 253 . 1 . 1 55 55 ARG N N 15 121.5526695 0.01876027887 . 1 . . . . . 113 ARG N . 51490 1 254 . 1 . 1 56 56 SER H H 1 8.344974179 0.001150757281 . 1 . . . . . 114 SER H . 51490 1 255 . 1 . 1 56 56 SER C C 13 173.5168312 0.01269880276 . 1 . . . . . 114 SER C . 51490 1 256 . 1 . 1 56 56 SER CA C 13 56.38156693 0.05432689309 . 1 . . . . . 114 SER CA . 51490 1 257 . 1 . 1 56 56 SER CB C 13 66.08465538 0.03391130615 . 1 . . . . . 114 SER CB . 51490 1 258 . 1 . 1 56 56 SER N N 15 116.2350512 0.0149883702 . 1 . . . . . 114 SER N . 51490 1 259 . 1 . 1 57 57 GLY H H 1 8.278618473 0.001120785422 . 1 . . . . . 115 GLY H . 51490 1 260 . 1 . 1 57 57 GLY C C 13 170.655438 0.04329669457 . 1 . . . . . 115 GLY C . 51490 1 261 . 1 . 1 57 57 GLY CA C 13 45.73293523 0.02581814485 . 1 . . . . . 115 GLY CA . 51490 1 262 . 1 . 1 57 57 GLY N N 15 110.3518128 0.01885645774 . 1 . . . . . 115 GLY N . 51490 1 263 . 1 . 1 58 58 TRP H H 1 8.226836423 0.003317607576 . 1 . . . . . 116 TRP H . 51490 1 264 . 1 . 1 58 58 TRP C C 13 177.5798933 0.02200362206 . 1 . . . . . 116 TRP C . 51490 1 265 . 1 . 1 58 58 TRP CA C 13 56.83063741 0.03700060872 . 1 . . . . . 116 TRP CA . 51490 1 266 . 1 . 1 58 58 TRP CB C 13 30.76381682 0.1018630497 . 1 . . . . . 116 TRP CB . 51490 1 267 . 1 . 1 58 58 TRP N N 15 122.1071177 0.02188208211 . 1 . . . . . 116 TRP N . 51490 1 268 . 1 . 1 59 59 VAL H H 1 9.26975289 0.002192357474 . 1 . . . . . 117 VAL H . 51490 1 269 . 1 . 1 59 59 VAL C C 13 173.1705018 0 . 1 . . . . . 117 VAL C . 51490 1 270 . 1 . 1 59 59 VAL CA C 13 59.15288906 0 . 1 . . . . . 117 VAL CA . 51490 1 271 . 1 . 1 59 59 VAL CB C 13 37.51116896 0 . 1 . . . . . 117 VAL CB . 51490 1 272 . 1 . 1 59 59 VAL N N 15 122.2938794 0.02528708368 . 1 . . . . . 117 VAL N . 51490 1 273 . 1 . 1 60 60 PRO C C 13 177.0821212 0 . 1 . . . . . 118 PRO C . 51490 1 274 . 1 . 1 60 60 PRO CA C 13 63.73227507 0.0006726301529 . 1 . . . . . 118 PRO CA . 51490 1 275 . 1 . 1 60 60 PRO CB C 13 31.47955172 0.03160121839 . 1 . . . . . 118 PRO CB . 51490 1 276 . 1 . 1 61 61 GLY H H 1 7.140795426 0.007291326137 . 1 . . . . . 119 GLY H . 51490 1 277 . 1 . 1 61 61 GLY C C 13 174.8367077 0.02768831238 . 1 . . . . . 119 GLY C . 51490 1 278 . 1 . 1 61 61 GLY CA C 13 45.75605054 0.03874060372 . 1 . . . . . 119 GLY CA . 51490 1 279 . 1 . 1 61 61 GLY N N 15 110.4953887 0.0422068695 . 1 . . . . . 119 GLY N . 51490 1 280 . 1 . 1 62 62 SER H H 1 7.386484072 0.00422170336 . 1 . . . . . 120 SER H . 51490 1 281 . 1 . 1 62 62 SER C C 13 175.3776704 0.0292986064 . 1 . . . . . 120 SER C . 51490 1 282 . 1 . 1 62 62 SER CA C 13 59.6998786 0.02444581609 . 1 . . . . . 120 SER CA . 51490 1 283 . 1 . 1 62 62 SER CB C 13 62.42817126 0.03733478078 . 1 . . . . . 120 SER CB . 51490 1 284 . 1 . 1 62 62 SER N N 15 113.2712591 0.01225190914 . 1 . . . . . 120 SER N . 51490 1 285 . 1 . 1 63 63 TYR H H 1 6.770244757 0.001440221364 . 1 . . . . . 121 TYR H . 51490 1 286 . 1 . 1 63 63 TYR C C 13 173.0887608 0.01487035454 . 1 . . . . . 121 TYR C . 51490 1 287 . 1 . 1 63 63 TYR CA C 13 60.6686482 0.03713534258 . 1 . . . . . 121 TYR CA . 51490 1 288 . 1 . 1 63 63 TYR CB C 13 36.58244912 0.05689931958 . 1 . . . . . 121 TYR CB . 51490 1 289 . 1 . 1 63 63 TYR N N 15 120.7292896 0.03075611709 . 1 . . . . . 121 TYR N . 51490 1 290 . 1 . 1 64 64 PHE H H 1 6.846498335 0.002699087525 . 1 . . . . . 122 PHE H . 51490 1 291 . 1 . 1 64 64 PHE C C 13 175.6452387 0.01653442466 . 1 . . . . . 122 PHE C . 51490 1 292 . 1 . 1 64 64 PHE CA C 13 57.80162644 0.06791046405 . 1 . . . . . 122 PHE CA . 51490 1 293 . 1 . 1 64 64 PHE CB C 13 43.06417654 0.02068317768 . 1 . . . . . 122 PHE CB . 51490 1 294 . 1 . 1 64 64 PHE N N 15 116.4395705 0.04833147839 . 1 . . . . . 122 PHE N . 51490 1 295 . 1 . 1 65 65 GLU H H 1 8.515083531 0.00251501383 . 1 . . . . . 123 GLU H . 51490 1 296 . 1 . 1 65 65 GLU C C 13 175.3073064 0.004652784941 . 1 . . . . . 123 GLU C . 51490 1 297 . 1 . 1 65 65 GLU CA C 13 55.27184245 0.0572056292 . 1 . . . . . 123 GLU CA . 51490 1 298 . 1 . 1 65 65 GLU CB C 13 32.95626349 0.03248783513 . 1 . . . . . 123 GLU CB . 51490 1 299 . 1 . 1 65 65 GLU N N 15 120.7391858 0.03266611745 . 1 . . . . . 123 GLU N . 51490 1 300 . 1 . 1 66 66 THR H H 1 8.391211739 0.0009412324119 . 1 . . . . . 124 THR H . 51490 1 301 . 1 . 1 66 66 THR C C 13 173.1330585 0 . 1 . . . . . 124 THR C . 51490 1 302 . 1 . 1 66 66 THR CA C 13 60.54786151 0.03042387324 . 1 . . . . . 124 THR CA . 51490 1 303 . 1 . 1 66 66 THR CB C 13 69.34339311 0 . 1 . . . . . 124 THR CB . 51490 1 304 . 1 . 1 66 66 THR N N 15 119.2141007 0.03678922436 . 1 . . . . . 124 THR N . 51490 1 305 . 1 . 1 67 67 PRO C C 13 177.0981873 0.002323571842 . 1 . . . . . 125 PRO C . 51490 1 306 . 1 . 1 67 67 PRO CA C 13 63.22432953 0.06270991487 . 1 . . . . . 125 PRO CA . 51490 1 307 . 1 . 1 67 67 PRO CB C 13 32.12063938 0.03452207876 . 1 . . . . . 125 PRO CB . 51490 1 308 . 1 . 1 68 68 THR H H 1 8.130052045 0.001374252849 . 1 . . . . . 126 THR H . 51490 1 309 . 1 . 1 68 68 THR C C 13 174.5273486 0.005619350446 . 1 . . . . . 126 THR C . 51490 1 310 . 1 . 1 68 68 THR CA C 13 62.47774913 0.09201433483 . 1 . . . . . 126 THR CA . 51490 1 311 . 1 . 1 68 68 THR CB C 13 69.89576851 0.01995967423 . 1 . . . . . 126 THR CB . 51490 1 312 . 1 . 1 68 68 THR N N 15 116.214616 0.005685527459 . 1 . . . . . 126 THR N . 51490 1 313 . 1 . 1 69 69 GLU H H 1 8.027997989 0.0007111931302 . 1 . . . . . 127 GLU H . 51490 1 314 . 1 . 1 69 69 GLU C C 13 175.090506 0.0008494106833 . 1 . . . . . 127 GLU C . 51490 1 315 . 1 . 1 69 69 GLU CA C 13 56.54227326 0.03199946087 . 1 . . . . . 127 GLU CA . 51490 1 316 . 1 . 1 69 69 GLU CB C 13 30.68303218 0.0115457929 . 1 . . . . . 127 GLU CB . 51490 1 317 . 1 . 1 69 69 GLU N N 15 124.27021 0.01117826153 . 1 . . . . . 127 GLU N . 51490 1 318 . 1 . 1 70 70 PHE H H 1 7.523970506 0.001070794559 . 1 . . . . . 128 PHE H . 51490 1 319 . 1 . 1 70 70 PHE C C 13 180.4921949 0 . 1 . . . . . 128 PHE C . 51490 1 320 . 1 . 1 70 70 PHE CA C 13 59.25874355 0.002218892945 . 1 . . . . . 128 PHE CA . 51490 1 321 . 1 . 1 70 70 PHE CB C 13 40.30255827 0 . 1 . . . . . 128 PHE CB . 51490 1 322 . 1 . 1 70 70 PHE N N 15 126.4897264 0.006020540143 . 1 . . . . . 128 PHE N . 51490 1 stop_ save_