data_50211 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50211 _Entry.Title ; Solution-state NMR assignments of the patient FOR005 l-III immunoglobulin light chain variable domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-17 _Entry.Accession_date 2020-03-17 _Entry.Last_release_date 2020-03-20 _Entry.Original_release_date 2020-03-20 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'S3706 VL monomer' _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 Tejaswini Pradhan . . . . 50211 2 Karthikeyan Annamalai . . . . 50211 3 Riddhiman Sarkar . . . . 50211 4 Ute Hegenbart . . . . 50211 5 Stefan Schonland . . . . 50211 6 Marcus Fandrich . . . . 50211 7 Bernd Reif . . . . 50211 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Technische Universitat Munchen' . 50211 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50211 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 177 50211 '15N chemical shifts' 95 50211 '1H chemical shifts' 95 50211 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 3 . . 2023-05-16 2020-03-17 update author 'update entry title' 50211 2 . . 2021-06-23 2020-03-17 update BMRB 'update entry citation' 50211 1 . . 2020-09-18 2020-03-17 original author 'original release' 50211 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50192 'S3706 VL fibrils' 50211 PDB 5L6Q . 50211 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50211 _Citation.ID 1 _Citation.Name 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32946005 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solid state NMR assignments of a human l-III immunoglobulin light chain amyloid fibrils ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue 1 _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 9 _Citation.Page_last 16 _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 Tejaswini Pradhan . . . . 50211 1 2 Karthikeyan Annamalai . . . . 50211 1 3 Riddhiman Sarkar . . . . 50211 1 4 Ute Hegenbart . . . . 50211 1 5 Stefan Schonland . . . . 50211 1 6 Marcus Fandrich . . . . 50211 1 7 Bernd Reif . . . . 50211 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'AL amyloidosis, variable light chain fibrils, solid state NMR' 50211 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50211 _Assembly.ID 1 _Assembly.Name S3706_VL_monomer _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic 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 'Immunoglobulin light chain' 1 $entity_1 . . yes native no no . . . 50211 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 88 88 SG . . . . . . . . . . . . 50211 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50211 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSSELTQDPAVSVALGQTVR ITCQGDSLRSYSASWYQQKP GQAPVLVIFRKSNRPSGIPD RFSGSSSGNTASLTITGAQA EDEADYYCNSRDSSANHQVF GGGTKLTVLG ; _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 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Immunoglobulin variable light chain' _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 0 GLY . 50211 1 2 1 SER . 50211 1 3 2 SER . 50211 1 4 3 GLU . 50211 1 5 4 LEU . 50211 1 6 5 THR . 50211 1 7 6 GLN . 50211 1 8 7 ASP . 50211 1 9 8 PRO . 50211 1 10 9 ALA . 50211 1 11 10 VAL . 50211 1 12 11 SER . 50211 1 13 12 VAL . 50211 1 14 13 ALA . 50211 1 15 14 LEU . 50211 1 16 15 GLY . 50211 1 17 16 GLN . 50211 1 18 17 THR . 50211 1 19 18 VAL . 50211 1 20 19 ARG . 50211 1 21 20 ILE . 50211 1 22 21 THR . 50211 1 23 22 CYS . 50211 1 24 23 GLN . 50211 1 25 24 GLY . 50211 1 26 25 ASP . 50211 1 27 26 SER . 50211 1 28 27 LEU . 50211 1 29 28 ARG . 50211 1 30 29 SER . 50211 1 31 30 TYR . 50211 1 32 31 SER . 50211 1 33 32 ALA . 50211 1 34 33 SER . 50211 1 35 34 TRP . 50211 1 36 35 TYR . 50211 1 37 36 GLN . 50211 1 38 37 GLN . 50211 1 39 38 LYS . 50211 1 40 39 PRO . 50211 1 41 40 GLY . 50211 1 42 41 GLN . 50211 1 43 42 ALA . 50211 1 44 43 PRO . 50211 1 45 44 VAL . 50211 1 46 45 LEU . 50211 1 47 46 VAL . 50211 1 48 47 ILE . 50211 1 49 48 PHE . 50211 1 50 49 ARG . 50211 1 51 50 LYS . 50211 1 52 51 SER . 50211 1 53 52 ASN . 50211 1 54 53 ARG . 50211 1 55 54 PRO . 50211 1 56 55 SER . 50211 1 57 56 GLY . 50211 1 58 57 ILE . 50211 1 59 58 PRO . 50211 1 60 59 ASP . 50211 1 61 60 ARG . 50211 1 62 61 PHE . 50211 1 63 62 SER . 50211 1 64 63 GLY . 50211 1 65 64 SER . 50211 1 66 65 SER . 50211 1 67 66 SER . 50211 1 68 67 GLY . 50211 1 69 68 ASN . 50211 1 70 69 THR . 50211 1 71 70 ALA . 50211 1 72 71 SER . 50211 1 73 72 LEU . 50211 1 74 73 THR . 50211 1 75 74 ILE . 50211 1 76 75 THR . 50211 1 77 76 GLY . 50211 1 78 77 ALA . 50211 1 79 78 GLN . 50211 1 80 79 ALA . 50211 1 81 80 GLU . 50211 1 82 81 ASP . 50211 1 83 82 GLU . 50211 1 84 83 ALA . 50211 1 85 84 ASP . 50211 1 86 85 TYR . 50211 1 87 86 TYR . 50211 1 88 87 CYS . 50211 1 89 88 ASN . 50211 1 90 89 SER . 50211 1 91 90 ARG . 50211 1 92 91 ASP . 50211 1 93 92 SER . 50211 1 94 93 SER . 50211 1 95 94 ALA . 50211 1 96 95 ASN . 50211 1 97 96 HIS . 50211 1 98 97 GLN . 50211 1 99 98 VAL . 50211 1 100 99 PHE . 50211 1 101 100 GLY . 50211 1 102 101 GLY . 50211 1 103 102 GLY . 50211 1 104 103 THR . 50211 1 105 104 LYS . 50211 1 106 105 LEU . 50211 1 107 106 THR . 50211 1 108 107 VAL . 50211 1 109 108 LEU . 50211 1 110 109 GLY . 50211 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 50211 1 . SER 2 2 50211 1 . SER 3 3 50211 1 . GLU 4 4 50211 1 . LEU 5 5 50211 1 . THR 6 6 50211 1 . GLN 7 7 50211 1 . ASP 8 8 50211 1 . PRO 9 9 50211 1 . ALA 10 10 50211 1 . VAL 11 11 50211 1 . SER 12 12 50211 1 . VAL 13 13 50211 1 . ALA 14 14 50211 1 . LEU 15 15 50211 1 . GLY 16 16 50211 1 . GLN 17 17 50211 1 . THR 18 18 50211 1 . VAL 19 19 50211 1 . ARG 20 20 50211 1 . ILE 21 21 50211 1 . THR 22 22 50211 1 . CYS 23 23 50211 1 . GLN 24 24 50211 1 . GLY 25 25 50211 1 . ASP 26 26 50211 1 . SER 27 27 50211 1 . LEU 28 28 50211 1 . ARG 29 29 50211 1 . SER 30 30 50211 1 . TYR 31 31 50211 1 . SER 32 32 50211 1 . ALA 33 33 50211 1 . SER 34 34 50211 1 . TRP 35 35 50211 1 . TYR 36 36 50211 1 . GLN 37 37 50211 1 . GLN 38 38 50211 1 . LYS 39 39 50211 1 . PRO 40 40 50211 1 . GLY 41 41 50211 1 . GLN 42 42 50211 1 . ALA 43 43 50211 1 . PRO 44 44 50211 1 . VAL 45 45 50211 1 . LEU 46 46 50211 1 . VAL 47 47 50211 1 . ILE 48 48 50211 1 . PHE 49 49 50211 1 . ARG 50 50 50211 1 . LYS 51 51 50211 1 . SER 52 52 50211 1 . ASN 53 53 50211 1 . ARG 54 54 50211 1 . PRO 55 55 50211 1 . SER 56 56 50211 1 . GLY 57 57 50211 1 . ILE 58 58 50211 1 . PRO 59 59 50211 1 . ASP 60 60 50211 1 . ARG 61 61 50211 1 . PHE 62 62 50211 1 . SER 63 63 50211 1 . GLY 64 64 50211 1 . SER 65 65 50211 1 . SER 66 66 50211 1 . SER 67 67 50211 1 . GLY 68 68 50211 1 . ASN 69 69 50211 1 . THR 70 70 50211 1 . ALA 71 71 50211 1 . SER 72 72 50211 1 . LEU 73 73 50211 1 . THR 74 74 50211 1 . ILE 75 75 50211 1 . THR 76 76 50211 1 . GLY 77 77 50211 1 . ALA 78 78 50211 1 . GLN 79 79 50211 1 . ALA 80 80 50211 1 . GLU 81 81 50211 1 . ASP 82 82 50211 1 . GLU 83 83 50211 1 . ALA 84 84 50211 1 . ASP 85 85 50211 1 . TYR 86 86 50211 1 . TYR 87 87 50211 1 . CYS 88 88 50211 1 . ASN 89 89 50211 1 . SER 90 90 50211 1 . ARG 91 91 50211 1 . ASP 92 92 50211 1 . SER 93 93 50211 1 . SER 94 94 50211 1 . ALA 95 95 50211 1 . ASN 96 96 50211 1 . HIS 97 97 50211 1 . GLN 98 98 50211 1 . VAL 99 99 50211 1 . PHE 100 100 50211 1 . GLY 101 101 50211 1 . GLY 102 102 50211 1 . GLY 103 103 50211 1 . THR 104 104 50211 1 . LYS 105 105 50211 1 . LEU 106 106 50211 1 . THR 107 107 50211 1 . VAL 108 108 50211 1 . LEU 109 109 50211 1 . GLY 110 110 50211 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 50211 _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 . . . . . . . . . . . . 'Human patient associated with AL amyloidosis' 50211 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 50211 _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 BL21(DE3) . . plasmid . . 'pET 28(b+)' . . . 50211 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50211 _Sample.ID 1 _Sample.Name '13C 15N sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 50211 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 50211 _Sample_condition_list.ID 1 _Sample_condition_list.Name 1 _Sample_condition_list.Details '50 mM' 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' 1 . mM 50211 1 pH 6.5 . pH 50211 1 pressure 1 . atm 50211 1 temperature 298 . K 50211 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50211 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version V2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 50211 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50211 1 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 50211 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 50211 _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 . . . . . . . . . . . . . . . . . 50211 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50211 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50211 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50211 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 50211 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl protons' . . . . ppm 0 external indirect 0.2514502001 . . . . . 50211 1 H 1 TMS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 50211 1 N 15 TMS 'methyl protons' . . . . ppm 0 external indirect 0.101329120 . . . . . 50211 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 50211 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 1 _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' . . . 50211 1 2 '3D HNCACB' . . . 50211 1 3 '3D CBCA(CO)NH' . . . 50211 1 4 '3D HNCA' . . . 50211 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 . . 50211 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 3 3 SER H H 1 8.117 0.012 . 1 . . . . . 2 SER H . 50211 1 2 . 1 . 1 3 3 SER CA C 13 55.959 0.527 . 1 . . . . . 2 SER CA . 50211 1 3 . 1 . 1 3 3 SER CB C 13 61.432 0.000 . 1 . . . . . 2 SER CB . 50211 1 4 . 1 . 1 3 3 SER N N 15 117.548 0.134 . 1 . . . . . 2 SER N . 50211 1 5 . 1 . 1 4 4 GLU H H 1 8.277 0.015 . 1 . . . . . 3 GLU H . 50211 1 6 . 1 . 1 4 4 GLU CA C 13 54.372 0.000 . 1 . . . . . 3 GLU CA . 50211 1 7 . 1 . 1 4 4 GLU CB C 13 28.332 0.067 . 1 . . . . . 3 GLU CB . 50211 1 8 . 1 . 1 4 4 GLU N N 15 121.562 0.167 . 1 . . . . . 3 GLU N . 50211 1 9 . 1 . 1 5 5 LEU H H 1 8.215 0.017 . 1 . . . . . 4 LEU H . 50211 1 10 . 1 . 1 5 5 LEU CA C 13 50.924 0.092 . 1 . . . . . 4 LEU CA . 50211 1 11 . 1 . 1 5 5 LEU CB C 13 41.328 0.000 . 1 . . . . . 4 LEU CB . 50211 1 12 . 1 . 1 5 5 LEU N N 15 122.603 0.047 . 1 . . . . . 4 LEU N . 50211 1 13 . 1 . 1 6 6 THR H H 1 9.131 0.001 . 1 . . . . . 5 THR H . 50211 1 14 . 1 . 1 6 6 THR CA C 13 58.916 0.022 . 1 . . . . . 5 THR CA . 50211 1 15 . 1 . 1 6 6 THR CB C 13 68.215 0.000 . 1 . . . . . 5 THR CB . 50211 1 16 . 1 . 1 6 6 THR N N 15 117.107 0.005 . 1 . . . . . 5 THR N . 50211 1 17 . 1 . 1 7 7 GLN H H 1 8.710 0.001 . 1 . . . . . 6 GLN H . 50211 1 18 . 1 . 1 7 7 GLN CA C 13 51.414 0.000 . 1 . . . . . 6 GLN CA . 50211 1 19 . 1 . 1 7 7 GLN CB C 13 31.269 0.087 . 1 . . . . . 6 GLN CB . 50211 1 20 . 1 . 1 7 7 GLN N N 15 122.085 0.006 . 1 . . . . . 6 GLN N . 50211 1 21 . 1 . 1 8 8 ASP H H 1 8.846 0.019 . 1 . . . . . 7 ASP H . 50211 1 22 . 1 . 1 8 8 ASP CA C 13 50.520 0.000 . 1 . . . . . 7 ASP CA . 50211 1 23 . 1 . 1 8 8 ASP CB C 13 37.901 0.000 . 1 . . . . . 7 ASP CB . 50211 1 24 . 1 . 1 8 8 ASP N N 15 124.328 0.125 . 1 . . . . . 7 ASP N . 50211 1 25 . 1 . 1 10 10 ALA H H 1 7.665 0.017 . 1 . . . . . 9 ALA H . 50211 1 26 . 1 . 1 10 10 ALA CA C 13 49.754 0.000 . 1 . . . . . 9 ALA CA . 50211 1 27 . 1 . 1 10 10 ALA CB C 13 18.465 0.091 . 1 . . . . . 9 ALA CB . 50211 1 28 . 1 . 1 10 10 ALA N N 15 119.186 0.152 . 1 . . . . . 9 ALA N . 50211 1 29 . 1 . 1 11 11 VAL H H 1 8.538 0.021 . 1 . . . . . 10 VAL H . 50211 1 30 . 1 . 1 11 11 VAL CA C 13 58.238 0.000 . 1 . . . . . 10 VAL CA . 50211 1 31 . 1 . 1 11 11 VAL CB C 13 33.149 0.008 . 1 . . . . . 10 VAL CB . 50211 1 32 . 1 . 1 11 11 VAL N N 15 120.533 0.170 . 1 . . . . . 10 VAL N . 50211 1 33 . 1 . 1 12 12 SER H H 1 8.293 0.019 . 1 . . . . . 11 SER H . 50211 1 34 . 1 . 1 12 12 SER CA C 13 53.407 0.070 . 1 . . . . . 11 SER CA . 50211 1 35 . 1 . 1 12 12 SER CB C 13 63.431 0.071 . 1 . . . . . 11 SER CB . 50211 1 36 . 1 . 1 12 12 SER N N 15 119.567 0.180 . 1 . . . . . 11 SER N . 50211 1 37 . 1 . 1 13 13 VAL H H 1 8.576 0.001 . 1 . . . . . 12 VAL H . 50211 1 38 . 1 . 1 13 13 VAL CA C 13 56.287 0.002 . 1 . . . . . 12 VAL CA . 50211 1 39 . 1 . 1 13 13 VAL CB C 13 32.925 0.097 . 1 . . . . . 12 VAL CB . 50211 1 40 . 1 . 1 13 13 VAL N N 15 120.233 0.004 . 1 . . . . . 12 VAL N . 50211 1 41 . 1 . 1 14 14 ALA H H 1 8.270 0.003 . 1 . . . . . 13 ALA H . 50211 1 42 . 1 . 1 14 14 ALA CA C 13 48.545 0.063 . 1 . . . . . 13 ALA CA . 50211 1 43 . 1 . 1 14 14 ALA CB C 13 16.519 0.000 . 1 . . . . . 13 ALA CB . 50211 1 44 . 1 . 1 14 14 ALA N N 15 128.290 0.262 . 1 . . . . . 13 ALA N . 50211 1 45 . 1 . 1 15 15 LEU H H 1 7.918 0.019 . 1 . . . . . 14 LEU H . 50211 1 46 . 1 . 1 15 15 LEU CA C 13 54.085 0.039 . 1 . . . . . 14 LEU CA . 50211 1 47 . 1 . 1 15 15 LEU CB C 13 40.002 0.000 . 1 . . . . . 14 LEU CB . 50211 1 48 . 1 . 1 15 15 LEU N N 15 121.258 0.250 . 1 . . . . . 14 LEU N . 50211 1 49 . 1 . 1 16 16 GLY H H 1 9.708 0.003 . 1 . . . . . 15 GLY H . 50211 1 50 . 1 . 1 16 16 GLY CA C 13 42.319 0.007 . 1 . . . . . 15 GLY CA . 50211 1 51 . 1 . 1 16 16 GLY N N 15 113.991 0.006 . 1 . . . . . 15 GLY N . 50211 1 52 . 1 . 1 17 17 GLN H H 1 8.156 0.026 . 1 . . . . . 16 GLN H . 50211 1 53 . 1 . 1 17 17 GLN CA C 13 51.958 0.118 . 1 . . . . . 16 GLN CA . 50211 1 54 . 1 . 1 17 17 GLN CB C 13 25.951 0.079 . 1 . . . . . 16 GLN CB . 50211 1 55 . 1 . 1 17 17 GLN N N 15 120.787 0.130 . 1 . . . . . 16 GLN N . 50211 1 56 . 1 . 1 18 18 THR H H 1 8.310 0.003 . 1 . . . . . 17 THR H . 50211 1 57 . 1 . 1 18 18 THR CA C 13 59.235 0.003 . 1 . . . . . 17 THR CA . 50211 1 58 . 1 . 1 18 18 THR CB C 13 67.731 0.000 . 1 . . . . . 17 THR CB . 50211 1 59 . 1 . 1 18 18 THR N N 15 117.459 0.122 . 1 . . . . . 17 THR N . 50211 1 60 . 1 . 1 19 19 VAL H H 1 8.694 0.001 . 1 . . . . . 18 VAL H . 50211 1 61 . 1 . 1 19 19 VAL CA C 13 56.116 0.001 . 1 . . . . . 18 VAL CA . 50211 1 62 . 1 . 1 19 19 VAL CB C 13 32.432 0.000 . 1 . . . . . 18 VAL CB . 50211 1 63 . 1 . 1 19 19 VAL N N 15 126.863 0.016 . 1 . . . . . 18 VAL N . 50211 1 64 . 1 . 1 20 20 ARG H H 1 7.996 0.002 . 1 . . . . . 19 ARG H . 50211 1 65 . 1 . 1 20 20 ARG CA C 13 51.564 0.000 . 1 . . . . . 19 ARG CA . 50211 1 66 . 1 . 1 20 20 ARG CB C 13 30.124 0.097 . 1 . . . . . 19 ARG CB . 50211 1 67 . 1 . 1 20 20 ARG N N 15 126.600 0.053 . 1 . . . . . 19 ARG N . 50211 1 68 . 1 . 1 21 21 ILE H H 1 9.178 0.001 . 1 . . . . . 20 ILE H . 50211 1 69 . 1 . 1 21 21 ILE CA C 13 57.957 0.000 . 1 . . . . . 20 ILE CA . 50211 1 70 . 1 . 1 21 21 ILE CB C 13 37.440 0.097 . 1 . . . . . 20 ILE CB . 50211 1 71 . 1 . 1 21 21 ILE N N 15 127.219 0.006 . 1 . . . . . 20 ILE N . 50211 1 72 . 1 . 1 22 22 THR H H 1 8.435 0.000 . 1 . . . . . 21 THR H . 50211 1 73 . 1 . 1 22 22 THR CA C 13 59.221 0.000 . 1 . . . . . 21 THR CA . 50211 1 74 . 1 . 1 22 22 THR CB C 13 68.908 0.085 . 1 . . . . . 21 THR CB . 50211 1 75 . 1 . 1 22 22 THR N N 15 118.709 0.006 . 1 . . . . . 21 THR N . 50211 1 76 . 1 . 1 23 23 CYS H H 1 9.257 0.002 . 1 . . . . . 22 CYS H . 50211 1 77 . 1 . 1 23 23 CYS CA C 13 51.101 0.011 . 1 . . . . . 22 CYS CA . 50211 1 78 . 1 . 1 23 23 CYS CB C 13 44.012 0.000 . 1 . . . . . 22 CYS CB . 50211 1 79 . 1 . 1 23 23 CYS N N 15 123.420 0.005 . 1 . . . . . 22 CYS N . 50211 1 80 . 1 . 1 24 24 GLN H H 1 8.860 0.001 . 1 . . . . . 23 GLN H . 50211 1 81 . 1 . 1 24 24 GLN CA C 13 51.417 0.084 . 1 . . . . . 23 GLN CA . 50211 1 82 . 1 . 1 24 24 GLN CB C 13 30.556 0.017 . 1 . . . . . 23 GLN CB . 50211 1 83 . 1 . 1 24 24 GLN N N 15 123.172 0.007 . 1 . . . . . 23 GLN N . 50211 1 84 . 1 . 1 25 25 GLY H H 1 8.487 0.005 . 1 . . . . . 24 GLY H . 50211 1 85 . 1 . 1 25 25 GLY CA C 13 43.578 0.007 . 1 . . . . . 24 GLY CA . 50211 1 86 . 1 . 1 25 25 GLY N N 15 110.712 0.128 . 1 . . . . . 24 GLY N . 50211 1 87 . 1 . 1 26 26 ASP H H 1 9.053 0.001 . 1 . . . . . 25 ASP H . 50211 1 88 . 1 . 1 26 26 ASP CA C 13 55.346 0.081 . 1 . . . . . 25 ASP CA . 50211 1 89 . 1 . 1 26 26 ASP CB C 13 37.968 0.085 . 1 . . . . . 25 ASP CB . 50211 1 90 . 1 . 1 26 26 ASP N N 15 123.343 0.015 . 1 . . . . . 25 ASP N . 50211 1 91 . 1 . 1 27 27 SER H H 1 9.045 0.001 . 1 . . . . . 26 SER H . 50211 1 92 . 1 . 1 27 27 SER CA C 13 58.705 0.082 . 1 . . . . . 26 SER CA . 50211 1 93 . 1 . 1 27 27 SER CB C 13 59.801 0.082 . 1 . . . . . 26 SER CB . 50211 1 94 . 1 . 1 27 27 SER N N 15 115.754 0.007 . 1 . . . . . 26 SER N . 50211 1 95 . 1 . 1 28 28 LEU H H 1 7.338 0.002 . 1 . . . . . 27 LEU H . 50211 1 96 . 1 . 1 28 28 LEU CA C 13 53.016 0.000 . 1 . . . . . 27 LEU CA . 50211 1 97 . 1 . 1 28 28 LEU CB C 13 37.328 0.000 . 1 . . . . . 27 LEU CB . 50211 1 98 . 1 . 1 28 28 LEU N N 15 119.387 0.013 . 1 . . . . . 27 LEU N . 50211 1 99 . 1 . 1 29 29 ARG H H 1 7.435 0.001 . 1 . . . . . 28 ARG H . 50211 1 100 . 1 . 1 29 29 ARG CA C 13 55.469 0.087 . 1 . . . . . 28 ARG CA . 50211 1 101 . 1 . 1 29 29 ARG CB C 13 27.520 0.000 . 1 . . . . . 28 ARG CB . 50211 1 102 . 1 . 1 29 29 ARG N N 15 115.078 0.011 . 1 . . . . . 28 ARG N . 50211 1 103 . 1 . 1 30 30 SER H H 1 7.299 0.003 . 1 . . . . . 29 SER H . 50211 1 104 . 1 . 1 30 30 SER CA C 13 56.313 0.000 . 1 . . . . . 29 SER CA . 50211 1 105 . 1 . 1 30 30 SER CB C 13 62.063 0.080 . 1 . . . . . 29 SER CB . 50211 1 106 . 1 . 1 30 30 SER N N 15 110.796 0.179 . 1 . . . . . 29 SER N . 50211 1 107 . 1 . 1 31 31 TYR H H 1 7.961 0.023 . 1 . . . . . 30 TYR H . 50211 1 108 . 1 . 1 31 31 TYR CA C 13 54.351 0.039 . 1 . . . . . 30 TYR CA . 50211 1 109 . 1 . 1 31 31 TYR CB C 13 37.397 0.000 . 1 . . . . . 30 TYR CB . 50211 1 110 . 1 . 1 31 31 TYR N N 15 121.729 0.179 . 1 . . . . . 30 TYR N . 50211 1 111 . 1 . 1 32 32 SER H H 1 8.215 0.006 . 1 . . . . . 31 SER H . 50211 1 112 . 1 . 1 32 32 SER CA C 13 55.528 0.089 . 1 . . . . . 31 SER CA . 50211 1 113 . 1 . 1 32 32 SER CB C 13 61.742 0.067 . 1 . . . . . 31 SER CB . 50211 1 114 . 1 . 1 32 32 SER N N 15 115.859 0.013 . 1 . . . . . 31 SER N . 50211 1 115 . 1 . 1 33 33 ALA H H 1 8.338 0.017 . 1 . . . . . 32 ALA H . 50211 1 116 . 1 . 1 33 33 ALA CA C 13 49.521 0.001 . 1 . . . . . 32 ALA CA . 50211 1 117 . 1 . 1 33 33 ALA CB C 13 17.323 0.000 . 1 . . . . . 32 ALA CB . 50211 1 118 . 1 . 1 33 33 ALA N N 15 126.769 0.137 . 1 . . . . . 32 ALA N . 50211 1 119 . 1 . 1 34 34 SER H H 1 8.462 0.001 . 1 . . . . . 33 SER H . 50211 1 120 . 1 . 1 34 34 SER CA C 13 54.761 0.000 . 1 . . . . . 33 SER CA . 50211 1 121 . 1 . 1 34 34 SER CB C 13 63.801 0.047 . 1 . . . . . 33 SER CB . 50211 1 122 . 1 . 1 34 34 SER N N 15 114.666 0.020 . 1 . . . . . 33 SER N . 50211 1 123 . 1 . 1 35 35 TRP H H 1 9.106 0.000 . 1 . . . . . 34 TRP H . 50211 1 124 . 1 . 1 35 35 TRP CA C 13 53.205 0.093 . 1 . . . . . 34 TRP CA . 50211 1 125 . 1 . 1 35 35 TRP CB C 13 30.832 0.093 . 1 . . . . . 34 TRP CB . 50211 1 126 . 1 . 1 35 35 TRP N N 15 118.941 0.009 . 1 . . . . . 34 TRP N . 50211 1 127 . 1 . 1 36 36 TYR H H 1 9.408 0.001 . 1 . . . . . 35 TYR H . 50211 1 128 . 1 . 1 36 36 TYR CA C 13 53.768 0.008 . 1 . . . . . 35 TYR CA . 50211 1 129 . 1 . 1 36 36 TYR CB C 13 39.813 0.086 . 1 . . . . . 35 TYR CB . 50211 1 130 . 1 . 1 36 36 TYR N N 15 120.004 0.007 . 1 . . . . . 35 TYR N . 50211 1 131 . 1 . 1 37 37 GLN H H 1 9.672 0.001 . 1 . . . . . 36 GLN H . 50211 1 132 . 1 . 1 37 37 GLN CA C 13 51.248 0.000 . 1 . . . . . 36 GLN CA . 50211 1 133 . 1 . 1 37 37 GLN CB C 13 31.789 0.069 . 1 . . . . . 36 GLN CB . 50211 1 134 . 1 . 1 37 37 GLN N N 15 123.193 0.012 . 1 . . . . . 36 GLN N . 50211 1 135 . 1 . 1 38 38 GLN H H 1 9.628 0.001 . 1 . . . . . 37 GLN H . 50211 1 136 . 1 . 1 38 38 GLN CA C 13 52.222 0.072 . 1 . . . . . 37 GLN CA . 50211 1 137 . 1 . 1 38 38 GLN CB C 13 29.452 0.095 . 1 . . . . . 37 GLN CB . 50211 1 138 . 1 . 1 38 38 GLN N N 15 128.849 0.005 . 1 . . . . . 37 GLN N . 50211 1 139 . 1 . 1 39 39 LYS H H 1 8.899 0.002 . 1 . . . . . 38 LYS H . 50211 1 140 . 1 . 1 39 39 LYS CA C 13 51.854 0.000 . 1 . . . . . 38 LYS CA . 50211 1 141 . 1 . 1 39 39 LYS CB C 13 29.673 0.000 . 1 . . . . . 38 LYS CB . 50211 1 142 . 1 . 1 39 39 LYS N N 15 131.052 0.010 . 1 . . . . . 38 LYS N . 50211 1 143 . 1 . 1 41 41 GLY H H 1 8.744 0.001 . 1 . . . . . 40 GLY H . 50211 1 144 . 1 . 1 41 41 GLY CA C 13 42.942 0.079 . 1 . . . . . 40 GLY CA . 50211 1 145 . 1 . 1 41 41 GLY N N 15 112.225 0.005 . 1 . . . . . 40 GLY N . 50211 1 146 . 1 . 1 42 42 GLN H H 1 7.692 0.003 . 1 . . . . . 41 GLN H . 50211 1 147 . 1 . 1 42 42 GLN CA C 13 50.802 0.003 . 1 . . . . . 41 GLN CA . 50211 1 148 . 1 . 1 42 42 GLN CB C 13 29.158 0.019 . 1 . . . . . 41 GLN CB . 50211 1 149 . 1 . 1 42 42 GLN N N 15 117.784 0.037 . 1 . . . . . 41 GLN N . 50211 1 150 . 1 . 1 43 43 ALA H H 1 8.322 0.026 . 1 . . . . . 42 ALA H . 50211 1 151 . 1 . 1 43 43 ALA CA C 13 47.907 0.000 . 1 . . . . . 42 ALA CA . 50211 1 152 . 1 . 1 43 43 ALA CB C 13 14.609 0.000 . 1 . . . . . 42 ALA CB . 50211 1 153 . 1 . 1 43 43 ALA N N 15 124.006 0.248 . 1 . . . . . 42 ALA N . 50211 1 154 . 1 . 1 45 45 VAL H H 1 9.139 0.001 . 1 . . . . . 44 VAL H . 50211 1 155 . 1 . 1 45 45 VAL CA C 13 58.309 0.077 . 1 . . . . . 44 VAL CA . 50211 1 156 . 1 . 1 45 45 VAL CB C 13 32.796 0.000 . 1 . . . . . 44 VAL CB . 50211 1 157 . 1 . 1 45 45 VAL N N 15 123.289 0.016 . 1 . . . . . 44 VAL N . 50211 1 158 . 1 . 1 46 46 LEU H H 1 8.510 0.003 . 1 . . . . . 45 LEU H . 50211 1 159 . 1 . 1 46 46 LEU CA C 13 52.365 0.021 . 1 . . . . . 45 LEU CA . 50211 1 160 . 1 . 1 46 46 LEU CB C 13 39.858 0.000 . 1 . . . . . 45 LEU CB . 50211 1 161 . 1 . 1 46 46 LEU N N 15 130.222 0.011 . 1 . . . . . 45 LEU N . 50211 1 162 . 1 . 1 47 47 VAL H H 1 8.569 0.002 . 1 . . . . . 46 VAL H . 50211 1 163 . 1 . 1 47 47 VAL CA C 13 59.444 0.026 . 1 . . . . . 46 VAL CA . 50211 1 164 . 1 . 1 47 47 VAL CB C 13 30.494 0.001 . 1 . . . . . 46 VAL CB . 50211 1 165 . 1 . 1 47 47 VAL N N 15 121.264 0.023 . 1 . . . . . 46 VAL N . 50211 1 166 . 1 . 1 48 48 ILE H H 1 7.059 0.002 . 1 . . . . . 47 ILE H . 50211 1 167 . 1 . 1 48 48 ILE CA C 13 53.928 0.022 . 1 . . . . . 47 ILE CA . 50211 1 168 . 1 . 1 48 48 ILE N N 15 115.778 0.003 . 1 . . . . . 47 ILE N . 50211 1 169 . 1 . 1 49 49 PHE H H 1 9.353 0.004 . 1 . . . . . 48 PHE H . 50211 1 170 . 1 . 1 49 49 PHE CA C 13 51.634 0.019 . 1 . . . . . 48 PHE CA . 50211 1 171 . 1 . 1 49 49 PHE CB C 13 39.823 0.057 . 1 . . . . . 48 PHE CB . 50211 1 172 . 1 . 1 49 49 PHE N N 15 123.159 0.006 . 1 . . . . . 48 PHE N . 50211 1 173 . 1 . 1 50 50 ARG H H 1 8.641 0.001 . 1 . . . . . 49 ARG H . 50211 1 174 . 1 . 1 50 50 ARG CA C 13 54.789 0.000 . 1 . . . . . 49 ARG CA . 50211 1 175 . 1 . 1 50 50 ARG CB C 13 26.215 0.091 . 1 . . . . . 49 ARG CB . 50211 1 176 . 1 . 1 50 50 ARG N N 15 121.720 0.009 . 1 . . . . . 49 ARG N . 50211 1 177 . 1 . 1 51 51 LYS H H 1 8.871 0.001 . 1 . . . . . 50 LYS H . 50211 1 178 . 1 . 1 51 51 LYS N N 15 114.138 0.017 . 1 . . . . . 50 LYS N . 50211 1 179 . 1 . 1 52 52 SER H H 1 8.270 0.001 . 1 . . . . . 51 SER H . 50211 1 180 . 1 . 1 52 52 SER CA C 13 55.090 0.048 . 1 . . . . . 51 SER CA . 50211 1 181 . 1 . 1 52 52 SER CB C 13 63.361 0.049 . 1 . . . . . 51 SER CB . 50211 1 182 . 1 . 1 52 52 SER N N 15 109.881 0.010 . 1 . . . . . 51 SER N . 50211 1 183 . 1 . 1 53 53 ASN H H 1 8.320 0.015 . 1 . . . . . 52 ASN H . 50211 1 184 . 1 . 1 53 53 ASN CA C 13 50.753 0.078 . 1 . . . . . 52 ASN CA . 50211 1 185 . 1 . 1 53 53 ASN CB C 13 36.295 0.000 . 1 . . . . . 52 ASN CB . 50211 1 186 . 1 . 1 53 53 ASN N N 15 122.450 0.154 . 1 . . . . . 52 ASN N . 50211 1 187 . 1 . 1 54 54 ARG H H 1 8.720 0.023 . 1 . . . . . 53 ARG H . 50211 1 188 . 1 . 1 54 54 ARG CA C 13 50.615 0.000 . 1 . . . . . 53 ARG CA . 50211 1 189 . 1 . 1 54 54 ARG CB C 13 30.427 0.000 . 1 . . . . . 53 ARG CB . 50211 1 190 . 1 . 1 54 54 ARG N N 15 124.353 0.115 . 1 . . . . . 53 ARG N . 50211 1 191 . 1 . 1 56 56 SER H H 1 8.458 0.006 . 1 . . . . . 55 SER H . 50211 1 192 . 1 . 1 56 56 SER CA C 13 57.325 0.037 . 1 . . . . . 55 SER CA . 50211 1 193 . 1 . 1 56 56 SER CB C 13 60.460 0.000 . 1 . . . . . 55 SER CB . 50211 1 194 . 1 . 1 56 56 SER N N 15 116.112 0.034 . 1 . . . . . 55 SER N . 50211 1 195 . 1 . 1 57 57 GLY H H 1 8.678 0.004 . 1 . . . . . 56 GLY H . 50211 1 196 . 1 . 1 57 57 GLY CA C 13 42.253 0.019 . 1 . . . . . 56 GLY CA . 50211 1 197 . 1 . 1 57 57 GLY N N 15 112.804 0.020 . 1 . . . . . 56 GLY N . 50211 1 198 . 1 . 1 58 58 ILE H H 1 7.327 0.001 . 1 . . . . . 57 ILE H . 50211 1 199 . 1 . 1 58 58 ILE CA C 13 52.557 0.000 . 1 . . . . . 57 ILE CA . 50211 1 200 . 1 . 1 58 58 ILE CB C 13 33.976 0.000 . 1 . . . . . 57 ILE CB . 50211 1 201 . 1 . 1 58 58 ILE N N 15 123.297 0.006 . 1 . . . . . 57 ILE N . 50211 1 202 . 1 . 1 60 60 ASP H H 1 8.415 0.007 . 1 . . . . . 59 ASP H . 50211 1 203 . 1 . 1 60 60 ASP CA C 13 52.625 0.000 . 1 . . . . . 59 ASP CA . 50211 1 204 . 1 . 1 60 60 ASP CB C 13 36.942 0.003 . 1 . . . . . 59 ASP CB . 50211 1 205 . 1 . 1 60 60 ASP N N 15 119.372 0.214 . 1 . . . . . 59 ASP N . 50211 1 206 . 1 . 1 61 61 ARG H H 1 6.920 0.001 . 1 . . . . . 60 ARG H . 50211 1 207 . 1 . 1 61 61 ARG CA C 13 54.296 0.000 . 1 . . . . . 60 ARG CA . 50211 1 208 . 1 . 1 61 61 ARG CB C 13 26.427 0.080 . 1 . . . . . 60 ARG CB . 50211 1 209 . 1 . 1 61 61 ARG N N 15 114.204 0.050 . 1 . . . . . 60 ARG N . 50211 1 210 . 1 . 1 62 62 PHE H H 1 7.616 0.001 . 1 . . . . . 61 PHE H . 50211 1 211 . 1 . 1 62 62 PHE CA C 13 55.214 0.075 . 1 . . . . . 61 PHE CA . 50211 1 212 . 1 . 1 62 62 PHE CB C 13 37.539 0.087 . 1 . . . . . 61 PHE CB . 50211 1 213 . 1 . 1 62 62 PHE N N 15 120.551 0.008 . 1 . . . . . 61 PHE N . 50211 1 214 . 1 . 1 63 63 SER H H 1 8.895 0.002 . 1 . . . . . 62 SER H . 50211 1 215 . 1 . 1 63 63 SER CA C 13 54.840 0.474 . 1 . . . . . 62 SER CA . 50211 1 216 . 1 . 1 63 63 SER CB C 13 62.683 0.635 . 1 . . . . . 62 SER CB . 50211 1 217 . 1 . 1 63 63 SER N N 15 114.865 0.005 . 1 . . . . . 62 SER N . 50211 1 218 . 1 . 1 64 64 GLY H H 1 8.648 0.002 . 1 . . . . . 63 GLY H . 50211 1 219 . 1 . 1 64 64 GLY CA C 13 41.632 0.076 . 1 . . . . . 63 GLY CA . 50211 1 220 . 1 . 1 64 64 GLY N N 15 107.698 0.010 . 1 . . . . . 63 GLY N . 50211 1 221 . 1 . 1 65 65 SER H H 1 8.504 0.000 . 1 . . . . . 64 SER H . 50211 1 222 . 1 . 1 65 65 SER CA C 13 54.470 0.000 . 1 . . . . . 64 SER CA . 50211 1 223 . 1 . 1 65 65 SER CB C 13 63.199 0.000 . 1 . . . . . 64 SER CB . 50211 1 224 . 1 . 1 65 65 SER N N 15 112.835 0.006 . 1 . . . . . 64 SER N . 50211 1 225 . 1 . 1 69 69 ASN H H 1 8.498 0.015 . 1 . . . . . 68 ASN H . 50211 1 226 . 1 . 1 69 69 ASN CA C 13 49.528 0.000 . 1 . . . . . 68 ASN CA . 50211 1 227 . 1 . 1 69 69 ASN CB C 13 35.123 0.114 . 1 . . . . . 68 ASN CB . 50211 1 228 . 1 . 1 69 69 ASN N N 15 124.602 0.151 . 1 . . . . . 68 ASN N . 50211 1 229 . 1 . 1 70 70 THR H H 1 8.059 0.012 . 1 . . . . . 69 THR H . 50211 1 230 . 1 . 1 70 70 THR CA C 13 58.199 0.027 . 1 . . . . . 69 THR CA . 50211 1 231 . 1 . 1 70 70 THR CB C 13 70.245 0.000 . 1 . . . . . 69 THR CB . 50211 1 232 . 1 . 1 70 70 THR N N 15 110.070 0.111 . 1 . . . . . 69 THR N . 50211 1 233 . 1 . 1 71 71 ALA H H 1 9.323 0.002 . 1 . . . . . 70 ALA H . 50211 1 234 . 1 . 1 71 71 ALA CA C 13 48.631 0.085 . 1 . . . . . 70 ALA CA . 50211 1 235 . 1 . 1 71 71 ALA CB C 13 19.842 0.094 . 1 . . . . . 70 ALA CB . 50211 1 236 . 1 . 1 71 71 ALA N N 15 127.566 0.007 . 1 . . . . . 70 ALA N . 50211 1 237 . 1 . 1 72 72 SER H H 1 8.984 0.001 . 1 . . . . . 71 SER H . 50211 1 238 . 1 . 1 72 72 SER CA C 13 54.825 0.000 . 1 . . . . . 71 SER CA . 50211 1 239 . 1 . 1 72 72 SER CB C 13 63.606 0.052 . 1 . . . . . 71 SER CB . 50211 1 240 . 1 . 1 72 72 SER N N 15 114.455 0.008 . 1 . . . . . 71 SER N . 50211 1 241 . 1 . 1 73 73 LEU H H 1 8.591 0.001 . 1 . . . . . 72 LEU H . 50211 1 242 . 1 . 1 73 73 LEU CA C 13 49.920 0.000 . 1 . . . . . 72 LEU CA . 50211 1 243 . 1 . 1 73 73 LEU CB C 13 39.130 0.089 . 1 . . . . . 72 LEU CB . 50211 1 244 . 1 . 1 73 73 LEU N N 15 128.986 0.009 . 1 . . . . . 72 LEU N . 50211 1 245 . 1 . 1 74 74 THR H H 1 8.943 0.000 . 1 . . . . . 73 THR H . 50211 1 246 . 1 . 1 74 74 THR CA C 13 58.699 0.065 . 1 . . . . . 73 THR CA . 50211 1 247 . 1 . 1 74 74 THR CB C 13 67.007 0.089 . 1 . . . . . 73 THR CB . 50211 1 248 . 1 . 1 74 74 THR N N 15 123.557 0.089 . 1 . . . . . 73 THR N . 50211 1 249 . 1 . 1 75 75 ILE H H 1 8.571 0.014 . 1 . . . . . 74 ILE H . 50211 1 250 . 1 . 1 75 75 ILE CA C 13 57.446 0.000 . 1 . . . . . 74 ILE CA . 50211 1 251 . 1 . 1 75 75 ILE CB C 13 36.476 0.000 . 1 . . . . . 74 ILE CB . 50211 1 252 . 1 . 1 75 75 ILE N N 15 126.742 0.044 . 1 . . . . . 74 ILE N . 50211 1 253 . 1 . 1 76 76 THR H H 1 8.451 0.020 . 1 . . . . . 75 THR H . 50211 1 254 . 1 . 1 76 76 THR CA C 13 58.335 0.018 . 1 . . . . . 75 THR CA . 50211 1 255 . 1 . 1 76 76 THR CB C 13 66.403 0.000 . 1 . . . . . 75 THR CB . 50211 1 256 . 1 . 1 76 76 THR N N 15 122.587 0.076 . 1 . . . . . 75 THR N . 50211 1 257 . 1 . 1 77 77 GLY H H 1 7.228 0.001 . 1 . . . . . 76 GLY H . 50211 1 258 . 1 . 1 77 77 GLY CA C 13 43.745 0.093 . 1 . . . . . 76 GLY CA . 50211 1 259 . 1 . 1 77 77 GLY N N 15 113.311 0.007 . 1 . . . . . 76 GLY N . 50211 1 260 . 1 . 1 78 78 ALA H H 1 8.151 0.026 . 1 . . . . . 77 ALA H . 50211 1 261 . 1 . 1 78 78 ALA CA C 13 51.049 0.000 . 1 . . . . . 77 ALA CA . 50211 1 262 . 1 . 1 78 78 ALA CB C 13 16.225 0.086 . 1 . . . . . 77 ALA CB . 50211 1 263 . 1 . 1 78 78 ALA N N 15 120.925 0.240 . 1 . . . . . 77 ALA N . 50211 1 264 . 1 . 1 79 79 GLN H H 1 9.020 0.000 . 1 . . . . . 78 GLN H . 50211 1 265 . 1 . 1 79 79 GLN CA C 13 50.289 0.000 . 1 . . . . . 78 GLN CA . 50211 1 266 . 1 . 1 79 79 GLN CB C 13 29.339 0.068 . 1 . . . . . 78 GLN CB . 50211 1 267 . 1 . 1 79 79 GLN N N 15 121.229 0.005 . 1 . . . . . 78 GLN N . 50211 1 268 . 1 . 1 80 80 ALA H H 1 8.811 0.001 . 1 . . . . . 79 ALA H . 50211 1 269 . 1 . 1 80 80 ALA CA C 13 53.414 0.086 . 1 . . . . . 79 ALA CA . 50211 1 270 . 1 . 1 80 80 ALA CB C 13 14.916 0.087 . 1 . . . . . 79 ALA CB . 50211 1 271 . 1 . 1 80 80 ALA N N 15 125.234 0.044 . 1 . . . . . 79 ALA N . 50211 1 272 . 1 . 1 81 81 GLU H H 1 8.786 0.003 . 1 . . . . . 80 GLU H . 50211 1 273 . 1 . 1 81 81 GLU CA C 13 54.814 0.000 . 1 . . . . . 80 GLU CA . 50211 1 274 . 1 . 1 81 81 GLU CB C 13 25.912 0.072 . 1 . . . . . 80 GLU CB . 50211 1 275 . 1 . 1 81 81 GLU N N 15 113.446 0.049 . 1 . . . . . 80 GLU N . 50211 1 276 . 1 . 1 82 82 ASP H H 1 8.031 0.016 . 1 . . . . . 81 ASP H . 50211 1 277 . 1 . 1 82 82 ASP CA C 13 51.765 0.078 . 1 . . . . . 81 ASP CA . 50211 1 278 . 1 . 1 82 82 ASP CB C 13 37.658 0.081 . 1 . . . . . 81 ASP CB . 50211 1 279 . 1 . 1 82 82 ASP N N 15 119.362 0.145 . 1 . . . . . 81 ASP N . 50211 1 280 . 1 . 1 83 83 GLU H H 1 7.391 0.001 . 1 . . . . . 82 GLU H . 50211 1 281 . 1 . 1 83 83 GLU CA C 13 56.402 0.000 . 1 . . . . . 82 GLU CA . 50211 1 282 . 1 . 1 83 83 GLU CB C 13 27.053 0.099 . 1 . . . . . 82 GLU CB . 50211 1 283 . 1 . 1 83 83 GLU N N 15 122.368 0.008 . 1 . . . . . 82 GLU N . 50211 1 284 . 1 . 1 84 84 ALA H H 1 7.998 0.002 . 1 . . . . . 83 ALA H . 50211 1 285 . 1 . 1 84 84 ALA CA C 13 48.692 0.093 . 1 . . . . . 83 ALA CA . 50211 1 286 . 1 . 1 84 84 ALA CB C 13 18.167 0.088 . 1 . . . . . 83 ALA CB . 50211 1 287 . 1 . 1 84 84 ALA N N 15 127.615 0.120 . 1 . . . . . 83 ALA N . 50211 1 288 . 1 . 1 85 85 ASP H H 1 7.853 0.001 . 1 . . . . . 84 ASP H . 50211 1 289 . 1 . 1 85 85 ASP CA C 13 51.053 0.000 . 1 . . . . . 84 ASP CA . 50211 1 290 . 1 . 1 85 85 ASP CB C 13 40.397 0.089 . 1 . . . . . 84 ASP CB . 50211 1 291 . 1 . 1 85 85 ASP N N 15 117.794 0.005 . 1 . . . . . 84 ASP N . 50211 1 292 . 1 . 1 86 86 TYR H H 1 9.008 0.001 . 1 . . . . . 85 TYR H . 50211 1 293 . 1 . 1 86 86 TYR CA C 13 54.337 0.000 . 1 . . . . . 85 TYR CA . 50211 1 294 . 1 . 1 86 86 TYR CB C 13 39.274 0.037 . 1 . . . . . 85 TYR CB . 50211 1 295 . 1 . 1 86 86 TYR N N 15 118.774 0.007 . 1 . . . . . 85 TYR N . 50211 1 296 . 1 . 1 87 87 TYR H H 1 9.686 0.001 . 1 . . . . . 86 TYR H . 50211 1 297 . 1 . 1 87 87 TYR CA C 13 54.547 0.000 . 1 . . . . . 86 TYR CA . 50211 1 298 . 1 . 1 87 87 TYR CB C 13 39.502 0.053 . 1 . . . . . 86 TYR CB . 50211 1 299 . 1 . 1 87 87 TYR N N 15 121.804 0.005 . 1 . . . . . 86 TYR N . 50211 1 300 . 1 . 1 88 88 CYS H H 1 7.811 0.001 . 1 . . . . . 87 CYS H . 50211 1 301 . 1 . 1 88 88 CYS CA C 13 50.288 0.091 . 1 . . . . . 87 CYS CA . 50211 1 302 . 1 . 1 88 88 CYS CB C 13 41.173 0.027 . 1 . . . . . 87 CYS CB . 50211 1 303 . 1 . 1 88 88 CYS N N 15 119.358 0.015 . 1 . . . . . 87 CYS N . 50211 1 304 . 1 . 1 89 89 ASN H H 1 8.380 0.002 . 1 . . . . . 88 ASN H . 50211 1 305 . 1 . 1 89 89 ASN CA C 13 49.017 0.090 . 1 . . . . . 88 ASN CA . 50211 1 306 . 1 . 1 89 89 ASN CB C 13 40.620 0.004 . 1 . . . . . 88 ASN CB . 50211 1 307 . 1 . 1 89 89 ASN N N 15 121.486 0.010 . 1 . . . . . 88 ASN N . 50211 1 308 . 1 . 1 90 90 SER H H 1 8.223 0.001 . 1 . . . . . 89 SER H . 50211 1 309 . 1 . 1 90 90 SER CA C 13 54.266 0.000 . 1 . . . . . 89 SER CA . 50211 1 310 . 1 . 1 90 90 SER CB C 13 62.697 0.098 . 1 . . . . . 89 SER CB . 50211 1 311 . 1 . 1 90 90 SER N N 15 117.057 0.013 . 1 . . . . . 89 SER N . 50211 1 312 . 1 . 1 91 91 ARG H H 1 7.923 0.004 . 1 . . . . . 90 ARG H . 50211 1 313 . 1 . 1 91 91 ARG CA C 13 52.717 0.031 . 1 . . . . . 90 ARG CA . 50211 1 314 . 1 . 1 91 91 ARG CB C 13 29.126 0.025 . 1 . . . . . 90 ARG CB . 50211 1 315 . 1 . 1 91 91 ARG N N 15 120.434 0.114 . 1 . . . . . 90 ARG N . 50211 1 316 . 1 . 1 92 92 ASP H H 1 8.037 0.017 . 1 . . . . . 91 ASP H . 50211 1 317 . 1 . 1 92 92 ASP CA C 13 50.623 0.000 . 1 . . . . . 91 ASP CA . 50211 1 318 . 1 . 1 92 92 ASP CB C 13 39.322 0.000 . 1 . . . . . 91 ASP CB . 50211 1 319 . 1 . 1 92 92 ASP N N 15 120.867 0.130 . 1 . . . . . 91 ASP N . 50211 1 320 . 1 . 1 95 95 ALA H H 1 8.028 0.001 . 1 . . . . . 94 ALA H . 50211 1 321 . 1 . 1 95 95 ALA CA C 13 49.887 0.000 . 1 . . . . . 94 ALA CA . 50211 1 322 . 1 . 1 95 95 ALA CB C 13 16.162 0.087 . 1 . . . . . 94 ALA CB . 50211 1 323 . 1 . 1 95 95 ALA N N 15 123.148 0.006 . 1 . . . . . 94 ALA N . 50211 1 324 . 1 . 1 96 96 ASN H H 1 8.131 0.014 . 1 . . . . . 95 ASN H . 50211 1 325 . 1 . 1 96 96 ASN CA C 13 51.015 0.000 . 1 . . . . . 95 ASN CA . 50211 1 326 . 1 . 1 96 96 ASN CB C 13 35.633 0.000 . 1 . . . . . 95 ASN CB . 50211 1 327 . 1 . 1 96 96 ASN N N 15 115.868 0.142 . 1 . . . . . 95 ASN N . 50211 1 328 . 1 . 1 100 100 PHE H H 1 8.676 0.003 . 1 . . . . . 99 PHE H . 50211 1 329 . 1 . 1 100 100 PHE CA C 13 54.288 0.000 . 1 . . . . . 99 PHE CA . 50211 1 330 . 1 . 1 100 100 PHE CB C 13 39.809 0.072 . 1 . . . . . 99 PHE CB . 50211 1 331 . 1 . 1 100 100 PHE N N 15 122.572 0.014 . 1 . . . . . 99 PHE N . 50211 1 332 . 1 . 1 101 101 GLY H H 1 8.650 0.005 . 1 . . . . . 100 GLY H . 50211 1 333 . 1 . 1 101 101 GLY CA C 13 42.025 0.000 . 1 . . . . . 100 GLY CA . 50211 1 334 . 1 . 1 101 101 GLY N N 15 108.674 0.014 . 1 . . . . . 100 GLY N . 50211 1 335 . 1 . 1 102 102 GLY H H 1 8.101 0.000 . 1 . . . . . 101 GLY H . 50211 1 336 . 1 . 1 102 102 GLY CA C 13 43.5112 0.000 . 1 . . . . . 101 GLY CA . 50211 1 337 . 1 . 1 102 102 GLY N N 15 104.349 0.000 . 1 . . . . . 101 GLY N . 50211 1 338 . 1 . 1 103 103 GLY H H 1 7.123 0.005 . 1 . . . . . 102 GLY H . 50211 1 339 . 1 . 1 103 103 GLY CA C 13 42.064 0.099 . 1 . . . . . 102 GLY CA . 50211 1 340 . 1 . 1 103 103 GLY N N 15 106.476 0.019 . 1 . . . . . 102 GLY N . 50211 1 341 . 1 . 1 104 104 THR H H 1 8.278 0.003 . 1 . . . . . 103 THR H . 50211 1 342 . 1 . 1 104 104 THR CA C 13 58.463 0.062 . 1 . . . . . 103 THR CA . 50211 1 343 . 1 . 1 104 104 THR CB C 13 70.184 0.000 . 1 . . . . . 103 THR CB . 50211 1 344 . 1 . 1 104 104 THR N N 15 119.002 0.037 . 1 . . . . . 103 THR N . 50211 1 345 . 1 . 1 105 105 LYS H H 1 8.473 0.001 . 1 . . . . . 104 LYS H . 50211 1 346 . 1 . 1 105 105 LYS CA C 13 53.510 0.014 . 1 . . . . . 104 LYS CA . 50211 1 347 . 1 . 1 105 105 LYS CB C 13 29.249 0.092 . 1 . . . . . 104 LYS CB . 50211 1 348 . 1 . 1 105 105 LYS N N 15 129.100 0.010 . 1 . . . . . 104 LYS N . 50211 1 349 . 1 . 1 106 106 LEU H H 1 9.071 0.002 . 1 . . . . . 105 LEU H . 50211 1 350 . 1 . 1 106 106 LEU CA C 13 50.998 0.027 . 1 . . . . . 105 LEU CA . 50211 1 351 . 1 . 1 106 106 LEU CB C 13 42.004 0.030 . 1 . . . . . 105 LEU CB . 50211 1 352 . 1 . 1 106 106 LEU N N 15 133.520 0.040 . 1 . . . . . 105 LEU N . 50211 1 353 . 1 . 1 107 107 THR H H 1 8.581 0.011 . 1 . . . . . 106 THR H . 50211 1 354 . 1 . 1 107 107 THR CA C 13 59.220 0.026 . 1 . . . . . 106 THR CA . 50211 1 355 . 1 . 1 107 107 THR CB C 13 67.967 0.041 . 1 . . . . . 106 THR CB . 50211 1 356 . 1 . 1 107 107 THR N N 15 123.789 0.152 . 1 . . . . . 106 THR N . 50211 1 357 . 1 . 1 108 108 VAL H H 1 8.956 0.002 . 1 . . . . . 107 VAL H . 50211 1 358 . 1 . 1 108 108 VAL CA C 13 57.982 0.084 . 1 . . . . . 107 VAL CA . 50211 1 359 . 1 . 1 108 108 VAL CB C 13 29.714 0.000 . 1 . . . . . 107 VAL CB . 50211 1 360 . 1 . 1 108 108 VAL N N 15 126.950 0.004 . 1 . . . . . 107 VAL N . 50211 1 361 . 1 . 1 109 109 LEU H H 1 8.965 0.001 . 1 . . . . . 108 LEU H . 50211 1 362 . 1 . 1 109 109 LEU CA C 13 51.749 0.010 . 1 . . . . . 108 LEU CA . 50211 1 363 . 1 . 1 109 109 LEU CB C 13 39.812 0.086 . 1 . . . . . 108 LEU CB . 50211 1 364 . 1 . 1 109 109 LEU N N 15 129.248 0.193 . 1 . . . . . 108 LEU N . 50211 1 365 . 1 . 1 110 110 GLY H H 1 8.145 0.020 . 1 . . . . . 109 GLY H . 50211 1 366 . 1 . 1 110 110 GLY CA C 13 43.246 0.000 . 1 . . . . . 109 GLY CA . 50211 1 367 . 1 . 1 110 110 GLY N N 15 118.384 0.217 . 1 . . . . . 109 GLY N . 50211 1 stop_ save_