data_50309 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50309 _Entry.Title ; Leishmania major MCC BCCP backbone chemical shift assignments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-08 _Entry.Accession_date 2020-06-08 _Entry.Last_release_date 2020-06-08 _Entry.Original_release_date 2020-06-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 . _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 Manoj Rajak . K. . 0000-0001-9756-5355 50309 2 Monica Sundd . . . 0000-0002-5611-0861 50309 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'NMR LabII, National institute of Immunology' . 50309 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50309 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 205 50309 '15N chemical shifts' 67 50309 '1H chemical shifts' 67 50309 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 . . 2020-07-06 . original BMRB . 50309 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50309 _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 ; Backbone chemical shift assignments of the Methylcrotonyl-CoA carboxylase's Biotin carboxyl carrier protein domain of Leishmania major ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _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 Manoj Rajak . K. . . 50309 1 2 Monica Sundd . . . . 50309 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50309 _Assembly.ID 1 _Assembly.Name "Methylcrotonyl-CoA carboxylase's biotin carboxyl carrier protein" _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 "Methylcrotonyl-CoA carboxylase's BCCP domain" 1 $entity_1 . . no native no no . . . 50309 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50309 _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 ; MGSSHHHHHHSSGLVPRGSH MLTDGFGDASMAGGTSAKIV SPMPGKVSKFLVNSGDFVEK GQALMIVEAMKMEHPVKALQ DGQVSFLVKEGEVVGSDHVL ATVVQKE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '-19 to 87' _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI 5654253 . 'methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein' . . . . . . . . . . . . . . 50309 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -19 MET . 50309 1 2 -18 GLY . 50309 1 3 -17 SER . 50309 1 4 -16 SER . 50309 1 5 -15 HIS . 50309 1 6 -14 HIS . 50309 1 7 -13 HIS . 50309 1 8 -12 HIS . 50309 1 9 -11 HIS . 50309 1 10 -10 HIS . 50309 1 11 -9 SER . 50309 1 12 -8 SER . 50309 1 13 -7 GLY . 50309 1 14 -6 LEU . 50309 1 15 -5 VAL . 50309 1 16 -4 PRO . 50309 1 17 -3 ARG . 50309 1 18 -2 GLY . 50309 1 19 -1 SER . 50309 1 20 0 HIS . 50309 1 21 1 MET . 50309 1 22 2 LEU . 50309 1 23 3 THR . 50309 1 24 4 ASP . 50309 1 25 5 GLY . 50309 1 26 6 PHE . 50309 1 27 7 GLY . 50309 1 28 8 ASP . 50309 1 29 9 ALA . 50309 1 30 10 SER . 50309 1 31 11 MET . 50309 1 32 12 ALA . 50309 1 33 13 GLY . 50309 1 34 14 GLY . 50309 1 35 15 THR . 50309 1 36 16 SER . 50309 1 37 17 ALA . 50309 1 38 18 LYS . 50309 1 39 19 ILE . 50309 1 40 20 VAL . 50309 1 41 21 SER . 50309 1 42 22 PRO . 50309 1 43 23 MET . 50309 1 44 24 PRO . 50309 1 45 25 GLY . 50309 1 46 26 LYS . 50309 1 47 27 VAL . 50309 1 48 28 SER . 50309 1 49 29 LYS . 50309 1 50 30 PHE . 50309 1 51 31 LEU . 50309 1 52 32 VAL . 50309 1 53 33 ASN . 50309 1 54 34 SER . 50309 1 55 35 GLY . 50309 1 56 36 ASP . 50309 1 57 37 PHE . 50309 1 58 38 VAL . 50309 1 59 39 GLU . 50309 1 60 40 LYS . 50309 1 61 41 GLY . 50309 1 62 42 GLN . 50309 1 63 43 ALA . 50309 1 64 44 LEU . 50309 1 65 45 MET . 50309 1 66 46 ILE . 50309 1 67 47 VAL . 50309 1 68 48 GLU . 50309 1 69 49 ALA . 50309 1 70 50 MET . 50309 1 71 51 LYS . 50309 1 72 52 MET . 50309 1 73 53 GLU . 50309 1 74 54 HIS . 50309 1 75 55 PRO . 50309 1 76 56 VAL . 50309 1 77 57 LYS . 50309 1 78 58 ALA . 50309 1 79 59 LEU . 50309 1 80 60 GLN . 50309 1 81 61 ASP . 50309 1 82 62 GLY . 50309 1 83 63 GLN . 50309 1 84 64 VAL . 50309 1 85 65 SER . 50309 1 86 66 PHE . 50309 1 87 67 LEU . 50309 1 88 68 VAL . 50309 1 89 69 LYS . 50309 1 90 70 GLU . 50309 1 91 71 GLY . 50309 1 92 72 GLU . 50309 1 93 73 VAL . 50309 1 94 74 VAL . 50309 1 95 75 GLY . 50309 1 96 76 SER . 50309 1 97 77 ASP . 50309 1 98 78 HIS . 50309 1 99 79 VAL . 50309 1 100 80 LEU . 50309 1 101 81 ALA . 50309 1 102 82 THR . 50309 1 103 83 VAL . 50309 1 104 84 VAL . 50309 1 105 85 GLN . 50309 1 106 86 LYS . 50309 1 107 87 GLU . 50309 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 50309 1 . GLY 2 2 50309 1 . SER 3 3 50309 1 . SER 4 4 50309 1 . HIS 5 5 50309 1 . HIS 6 6 50309 1 . HIS 7 7 50309 1 . HIS 8 8 50309 1 . HIS 9 9 50309 1 . HIS 10 10 50309 1 . SER 11 11 50309 1 . SER 12 12 50309 1 . GLY 13 13 50309 1 . LEU 14 14 50309 1 . VAL 15 15 50309 1 . PRO 16 16 50309 1 . ARG 17 17 50309 1 . GLY 18 18 50309 1 . SER 19 19 50309 1 . HIS 20 20 50309 1 . MET 21 21 50309 1 . LEU 22 22 50309 1 . THR 23 23 50309 1 . ASP 24 24 50309 1 . GLY 25 25 50309 1 . PHE 26 26 50309 1 . GLY 27 27 50309 1 . ASP 28 28 50309 1 . ALA 29 29 50309 1 . SER 30 30 50309 1 . MET 31 31 50309 1 . ALA 32 32 50309 1 . GLY 33 33 50309 1 . GLY 34 34 50309 1 . THR 35 35 50309 1 . SER 36 36 50309 1 . ALA 37 37 50309 1 . LYS 38 38 50309 1 . ILE 39 39 50309 1 . VAL 40 40 50309 1 . SER 41 41 50309 1 . PRO 42 42 50309 1 . MET 43 43 50309 1 . PRO 44 44 50309 1 . GLY 45 45 50309 1 . LYS 46 46 50309 1 . VAL 47 47 50309 1 . SER 48 48 50309 1 . LYS 49 49 50309 1 . PHE 50 50 50309 1 . LEU 51 51 50309 1 . VAL 52 52 50309 1 . ASN 53 53 50309 1 . SER 54 54 50309 1 . GLY 55 55 50309 1 . ASP 56 56 50309 1 . PHE 57 57 50309 1 . VAL 58 58 50309 1 . GLU 59 59 50309 1 . LYS 60 60 50309 1 . GLY 61 61 50309 1 . GLN 62 62 50309 1 . ALA 63 63 50309 1 . LEU 64 64 50309 1 . MET 65 65 50309 1 . ILE 66 66 50309 1 . VAL 67 67 50309 1 . GLU 68 68 50309 1 . ALA 69 69 50309 1 . MET 70 70 50309 1 . LYS 71 71 50309 1 . MET 72 72 50309 1 . GLU 73 73 50309 1 . HIS 74 74 50309 1 . PRO 75 75 50309 1 . VAL 76 76 50309 1 . LYS 77 77 50309 1 . ALA 78 78 50309 1 . LEU 79 79 50309 1 . GLN 80 80 50309 1 . ASP 81 81 50309 1 . GLY 82 82 50309 1 . GLN 83 83 50309 1 . VAL 84 84 50309 1 . SER 85 85 50309 1 . PHE 86 86 50309 1 . LEU 87 87 50309 1 . VAL 88 88 50309 1 . LYS 89 89 50309 1 . GLU 90 90 50309 1 . GLY 91 91 50309 1 . GLU 92 92 50309 1 . VAL 93 93 50309 1 . VAL 94 94 50309 1 . GLY 95 95 50309 1 . SER 96 96 50309 1 . ASP 97 97 50309 1 . HIS 98 98 50309 1 . VAL 99 99 50309 1 . LEU 100 100 50309 1 . ALA 101 101 50309 1 . THR 102 102 50309 1 . VAL 103 103 50309 1 . VAL 104 104 50309 1 . GLN 105 105 50309 1 . LYS 106 106 50309 1 . GLU 107 107 50309 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 50309 _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 . 5664 organism . 'Leishmania major' 'Leishmania major' . . Eukaryota . Leishmania major Friedlin . . . . . . . . . . 'methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein' . 50309 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 50309 _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 . . pET28a . . . 50309 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50309 _Sample.ID 1 _Sample.Name sample_1 _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 "Methylcrotonyl-CoA carboxylase's BCCP domain" '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 650 . . uM . . . . 50309 1 2 'Tris HCl buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 50309 1 3 'soduim chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50309 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 50309 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_01 _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' 0.2 . M 50309 1 pH 8 . pH 50309 1 pressure 1 . atm 50309 1 temperature 293 . K 50309 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50309 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50309 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 50309 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name spectrometer_1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 50309 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50309 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50309 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50309 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50309 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50309 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50309 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 50309 _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 glucose 'methyl protons' . . . . ppm 0 internal direct 0.251449530 . . . . . 50309 1 H 1 water 'methyl protons' . . . . ppm 0 internal direct 1.000000000 . . . . . 50309 1 N 15 '[15N] ammonium chloride' 'methyl protons' . . . . ppm 0 internal direct 0.101329118 . . . . . 50309 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 50309 _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' . . . 50309 1 2 '3D CBCA(CO)NH' . . . 50309 1 3 '3D HNCO' . . . 50309 1 4 '3D HNCACB' . . . 50309 1 5 '3D HNCA' . . . 50309 1 6 '3D C(CO)NH' . . . 50309 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 . . 50309 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 36 36 SER C C 13 173.304 0.3 . 1 . . . . . 16 SER C . 50309 1 2 . 1 . 1 36 36 SER CA C 13 57.826 0.3 . 1 . . . . . 16 SER CA . 50309 1 3 . 1 . 1 36 36 SER CB C 13 64.893 0.3 . 1 . . . . . 16 SER CB . 50309 1 4 . 1 . 1 37 37 ALA H H 1 8.270 0.020 . 1 . . . . . 17 ALA H . 50309 1 5 . 1 . 1 37 37 ALA C C 13 174.155 0.3 . 1 . . . . . 17 ALA C . 50309 1 6 . 1 . 1 37 37 ALA CA C 13 51.169 0.3 . 1 . . . . . 17 ALA CA . 50309 1 7 . 1 . 1 37 37 ALA CB C 13 20.561 0.3 . 1 . . . . . 17 ALA CB . 50309 1 8 . 1 . 1 37 37 ALA N N 15 121.155 0.3 . 1 . . . . . 17 ALA N . 50309 1 9 . 1 . 1 38 38 LYS H H 1 8.170 0.020 . 1 . . . . . 18 LYS H . 50309 1 10 . 1 . 1 38 38 LYS C C 13 172.161 0.3 . 1 . . . . . 18 LYS C . 50309 1 11 . 1 . 1 38 38 LYS CA C 13 55.701 0.3 . 1 . . . . . 18 LYS CA . 50309 1 12 . 1 . 1 38 38 LYS CB C 13 33.304 0.3 . 1 . . . . . 18 LYS CB . 50309 1 13 . 1 . 1 38 38 LYS N N 15 116.015 0.3 . 1 . . . . . 18 LYS N . 50309 1 14 . 1 . 1 39 39 ILE H H 1 8.468 0.020 . 1 . . . . . 19 ILE H . 50309 1 15 . 1 . 1 39 39 ILE C C 13 172.241 0.3 . 1 . . . . . 19 ILE C . 50309 1 16 . 1 . 1 39 39 ILE CA C 13 58.432 0.3 . 1 . . . . . 19 ILE CA . 50309 1 17 . 1 . 1 39 39 ILE CB C 13 36.088 0.3 . 1 . . . . . 19 ILE CB . 50309 1 18 . 1 . 1 39 39 ILE N N 15 119.700 0.3 . 1 . . . . . 19 ILE N . 50309 1 19 . 1 . 1 40 40 VAL H H 1 8.332 0.020 . 1 . . . . . 20 VAL H . 50309 1 20 . 1 . 1 40 40 VAL C C 13 173.278 0.3 . 1 . . . . . 20 VAL C . 50309 1 21 . 1 . 1 40 40 VAL CA C 13 58.459 0.3 . 1 . . . . . 20 VAL CA . 50309 1 22 . 1 . 1 40 40 VAL CB C 13 34.053 0.3 . 1 . . . . . 20 VAL CB . 50309 1 23 . 1 . 1 40 40 VAL N N 15 118.448 0.3 . 1 . . . . . 20 VAL N . 50309 1 24 . 1 . 1 41 41 SER H H 1 8.886 0.020 . 1 . . . . . 21 SER H . 50309 1 25 . 1 . 1 41 41 SER CA C 13 55.448 0.3 . 1 . . . . . 21 SER CA . 50309 1 26 . 1 . 1 41 41 SER CB C 13 62.537 0.3 . 1 . . . . . 21 SER CB . 50309 1 27 . 1 . 1 41 41 SER N N 15 113.662 0.3 . 1 . . . . . 21 SER N . 50309 1 28 . 1 . 1 42 42 PRO C C 13 172.533 0.3 . 1 . . . . . 22 PRO C . 50309 1 29 . 1 . 1 42 42 PRO CA C 13 63.214 0.3 . 1 . . . . . 22 PRO CA . 50309 1 30 . 1 . 1 42 42 PRO CB C 13 31.697 0.3 . 1 . . . . . 22 PRO CB . 50309 1 31 . 1 . 1 43 43 MET H H 1 7.260 0.020 . 1 . . . . . 23 MET H . 50309 1 32 . 1 . 1 43 43 MET CA C 13 52.555 0.3 . 1 . . . . . 23 MET CA . 50309 1 33 . 1 . 1 43 43 MET CB C 13 32.340 0.3 . 1 . . . . . 23 MET CB . 50309 1 34 . 1 . 1 43 43 MET N N 15 111.590 0.3 . 1 . . . . . 23 MET N . 50309 1 35 . 1 . 1 44 44 PRO C C 13 173.783 0.3 . 1 . . . . . 24 PRO C . 50309 1 36 . 1 . 1 44 44 PRO CA C 13 61.511 0.3 . 1 . . . . . 24 PRO CA . 50309 1 37 . 1 . 1 44 44 PRO CB C 13 31.590 0.3 . 1 . . . . . 24 PRO CB . 50309 1 38 . 1 . 1 45 45 GLY H H 1 8.195 0.020 . 1 . . . . . 25 GLY H . 50309 1 39 . 1 . 1 45 45 GLY C C 13 167.668 0.3 . 1 . . . . . 25 GLY C . 50309 1 40 . 1 . 1 45 45 GLY CA C 13 45.581 0.3 . 1 . . . . . 25 GLY CA . 50309 1 41 . 1 . 1 45 45 GLY N N 15 104.240 0.3 . 1 . . . . . 25 GLY N . 50309 1 42 . 1 . 1 46 46 LYS H H 1 8.439 0.020 . 1 . . . . . 26 LYS H . 50309 1 43 . 1 . 1 46 46 LYS C C 13 173.304 0.3 . 1 . . . . . 26 LYS C . 50309 1 44 . 1 . 1 46 46 LYS CA C 13 53.546 0.3 . 1 . . . . . 26 LYS CA . 50309 1 45 . 1 . 1 46 46 LYS CB C 13 35.552 0.3 . 1 . . . . . 26 LYS CB . 50309 1 46 . 1 . 1 46 46 LYS N N 15 117.204 0.3 . 1 . . . . . 26 LYS N . 50309 1 47 . 1 . 1 47 47 VAL H H 1 8.938 0.020 . 1 . . . . . 27 VAL H . 50309 1 48 . 1 . 1 47 47 VAL C C 13 172.427 0.3 . 1 . . . . . 27 VAL C . 50309 1 49 . 1 . 1 47 47 VAL CA C 13 62.805 0.3 . 1 . . . . . 27 VAL CA . 50309 1 50 . 1 . 1 47 47 VAL CB C 13 30.198 0.3 . 1 . . . . . 27 VAL CB . 50309 1 51 . 1 . 1 47 47 VAL N N 15 123.382 0.3 . 1 . . . . . 27 VAL N . 50309 1 52 . 1 . 1 48 48 SER H H 1 8.624 0.020 . 1 . . . . . 28 SER H . 50309 1 53 . 1 . 1 48 48 SER C C 13 172.374 0.3 . 1 . . . . . 28 SER C . 50309 1 54 . 1 . 1 48 48 SER CA C 13 58.818 0.3 . 1 . . . . . 28 SER CA . 50309 1 55 . 1 . 1 48 48 SER CB C 13 64.143 0.3 . 1 . . . . . 28 SER CB . 50309 1 56 . 1 . 1 48 48 SER N N 15 122.049 0.3 . 1 . . . . . 28 SER N . 50309 1 57 . 1 . 1 49 49 LYS H H 1 6.956 0.020 . 1 . . . . . 29 LYS H . 50309 1 58 . 1 . 1 49 49 LYS C C 13 172.108 0.3 . 1 . . . . . 29 LYS C . 50309 1 59 . 1 . 1 49 49 LYS CA C 13 54.908 0.3 . 1 . . . . . 29 LYS CA . 50309 1 60 . 1 . 1 49 49 LYS CB C 13 35.766 0.3 . 1 . . . . . 29 LYS CB . 50309 1 61 . 1 . 1 49 49 LYS N N 15 112.206 0.3 . 1 . . . . . 29 LYS N . 50309 1 62 . 1 . 1 50 50 PHE H H 1 9.472 0.020 . 1 . . . . . 30 PHE H . 50309 1 63 . 1 . 1 50 50 PHE C C 13 172.560 0.3 . 1 . . . . . 30 PHE C . 50309 1 64 . 1 . 1 50 50 PHE CA C 13 54.675 0.3 . 1 . . . . . 30 PHE CA . 50309 1 65 . 1 . 1 50 50 PHE CB C 13 38.551 0.3 . 1 . . . . . 30 PHE CB . 50309 1 66 . 1 . 1 50 50 PHE N N 15 120.526 0.3 . 1 . . . . . 30 PHE N . 50309 1 67 . 1 . 1 51 51 LEU H H 1 8.594 0.020 . 1 . . . . . 31 LEU H . 50309 1 68 . 1 . 1 51 51 LEU C C 13 173.623 0.3 . 1 . . . . . 31 LEU C . 50309 1 69 . 1 . 1 51 51 LEU CA C 13 54.443 0.3 . 1 . . . . . 31 LEU CA . 50309 1 70 . 1 . 1 51 51 LEU CB C 13 54.443 0.3 . 1 . . . . . 31 LEU CB . 50309 1 71 . 1 . 1 51 51 LEU N N 15 116.079 0.3 . 1 . . . . . 31 LEU N . 50309 1 72 . 1 . 1 52 52 VAL H H 1 7.490 0.020 . 1 . . . . . 32 VAL H . 50309 1 73 . 1 . 1 52 52 VAL C C 13 170.885 0.3 . 1 . . . . . 32 VAL C . 50309 1 74 . 1 . 1 52 52 VAL CA C 13 58.159 0.3 . 1 . . . . . 32 VAL CA . 50309 1 75 . 1 . 1 52 52 VAL CB C 13 34.012 0.3 . 1 . . . . . 32 VAL CB . 50309 1 76 . 1 . 1 52 52 VAL N N 15 107.455 0.3 . 1 . . . . . 32 VAL N . 50309 1 77 . 1 . 1 53 53 ASN H H 1 8.488 0.020 . 1 . . . . . 33 ASN H . 50309 1 78 . 1 . 1 53 53 ASN C C 13 172.267 0.3 . 1 . . . . . 33 ASN C . 50309 1 79 . 1 . 1 53 53 ASN CA C 13 51.153 0.3 . 1 . . . . . 33 ASN CA . 50309 1 80 . 1 . 1 53 53 ASN CB C 13 39.934 0.3 . 1 . . . . . 33 ASN CB . 50309 1 81 . 1 . 1 53 53 ASN N N 15 113.504 0.3 . 1 . . . . . 33 ASN N . 50309 1 82 . 1 . 1 54 54 SER H H 1 8.666 0.020 . 1 . . . . . 34 SER H . 50309 1 83 . 1 . 1 54 54 SER C C 13 173.225 0.3 . 1 . . . . . 34 SER C . 50309 1 84 . 1 . 1 54 54 SER CA C 13 60.482 0.3 . 1 . . . . . 34 SER CA . 50309 1 85 . 1 . 1 54 54 SER CB C 13 62.514 0.3 . 1 . . . . . 34 SER CB . 50309 1 86 . 1 . 1 54 54 SER N N 15 112.107 0.3 . 1 . . . . . 34 SER N . 50309 1 87 . 1 . 1 55 55 GLY H H 1 8.871 0.020 . 1 . . . . . 35 GLY H . 50309 1 88 . 1 . 1 55 55 GLY C C 13 171.496 0.3 . 1 . . . . . 35 GLY C . 50309 1 89 . 1 . 1 55 55 GLY CA C 13 44.417 0.3 . 1 . . . . . 35 GLY CA . 50309 1 90 . 1 . 1 55 55 GLY N N 15 112.941 0.3 . 1 . . . . . 35 GLY N . 50309 1 91 . 1 . 1 56 56 ASP H H 1 7.846 0.020 . 1 . . . . . 36 ASP H . 50309 1 92 . 1 . 1 56 56 ASP C C 13 173.570 0.3 . 1 . . . . . 36 ASP C . 50309 1 93 . 1 . 1 56 56 ASP CA C 13 54.443 0.3 . 1 . . . . . 36 ASP CA . 50309 1 94 . 1 . 1 56 56 ASP CB C 13 40.304 0.3 . 1 . . . . . 36 ASP CB . 50309 1 95 . 1 . 1 56 56 ASP N N 15 118.226 0.3 . 1 . . . . . 36 ASP N . 50309 1 96 . 1 . 1 57 57 PHE H H 1 8.596 0.020 . 1 . . . . . 37 PHE H . 50309 1 97 . 1 . 1 57 57 PHE C C 13 172.985 0.3 . 1 . . . . . 37 PHE C . 50309 1 98 . 1 . 1 57 57 PHE CA C 13 54.521 0.3 . 1 . . . . . 37 PHE CA . 50309 1 99 . 1 . 1 57 57 PHE CB C 13 42.525 0.3 . 1 . . . . . 37 PHE CB . 50309 1 100 . 1 . 1 57 57 PHE N N 15 117.409 0.3 . 1 . . . . . 37 PHE N . 50309 1 101 . 1 . 1 58 58 VAL H H 1 9.029 0.020 . 1 . . . . . 38 VAL H . 50309 1 102 . 1 . 1 58 58 VAL C C 13 171.177 0.3 . 1 . . . . . 38 VAL C . 50309 1 103 . 1 . 1 58 58 VAL CA C 13 57.850 0.3 . 1 . . . . . 38 VAL CA . 50309 1 104 . 1 . 1 58 58 VAL CB C 13 34.844 0.3 . 1 . . . . . 38 VAL CB . 50309 1 105 . 1 . 1 58 58 VAL N N 15 115.182 0.3 . 1 . . . . . 38 VAL N . 50309 1 106 . 1 . 1 59 59 GLU H H 1 8.021 0.020 . 1 . . . . . 39 GLU H . 50309 1 107 . 1 . 1 59 59 GLU C C 13 172.932 0.3 . 1 . . . . . 39 GLU C . 50309 1 108 . 1 . 1 59 59 GLU CA C 13 52.856 0.3 . 1 . . . . . 39 GLU CA . 50309 1 109 . 1 . 1 59 59 GLU CB C 13 32.994 0.3 . 1 . . . . . 39 GLU CB . 50309 1 110 . 1 . 1 59 59 GLU N N 15 115.039 0.3 . 1 . . . . . 39 GLU N . 50309 1 111 . 1 . 1 60 60 LYS H H 1 8.863 0.020 . 1 . . . . . 40 LYS H . 50309 1 112 . 1 . 1 60 60 LYS C C 13 174.501 0.3 . 1 . . . . . 40 LYS C . 50309 1 113 . 1 . 1 60 60 LYS CA C 13 58.314 0.3 . 1 . . . . . 40 LYS CA . 50309 1 114 . 1 . 1 60 60 LYS CB C 13 32.068 0.3 . 1 . . . . . 40 LYS CB . 50309 1 115 . 1 . 1 60 60 LYS N N 15 117.324 0.3 . 1 . . . . . 40 LYS N . 50309 1 116 . 1 . 1 61 61 GLY H H 1 8.638 0.020 . 1 . . . . . 41 GLY H . 50309 1 117 . 1 . 1 61 61 GLY C C 13 170.353 0.3 . 1 . . . . . 41 GLY C . 50309 1 118 . 1 . 1 61 61 GLY CA C 13 44.494 0.3 . 1 . . . . . 41 GLY CA . 50309 1 119 . 1 . 1 61 61 GLY N N 15 111.160 0.3 . 1 . . . . . 41 GLY N . 50309 1 120 . 1 . 1 62 62 GLN H H 1 8.377 0.020 . 1 . . . . . 42 GLN H . 50309 1 121 . 1 . 1 62 62 GLN C C 13 173.384 0.3 . 1 . . . . . 42 GLN C . 50309 1 122 . 1 . 1 62 62 GLN CA C 13 55.798 0.3 . 1 . . . . . 42 GLN CA . 50309 1 123 . 1 . 1 62 62 GLN CB C 13 29.570 0.3 . 1 . . . . . 42 GLN CB . 50309 1 124 . 1 . 1 62 62 GLN N N 15 119.159 0.3 . 1 . . . . . 42 GLN N . 50309 1 125 . 1 . 1 63 63 ALA H H 1 8.841 0.020 . 1 . . . . . 43 ALA H . 50309 1 126 . 1 . 1 63 63 ALA C C 13 173.756 0.3 . 1 . . . . . 43 ALA C . 50309 1 127 . 1 . 1 63 63 ALA CA C 13 52.546 0.3 . 1 . . . . . 43 ALA CA . 50309 1 128 . 1 . 1 63 63 ALA CB C 13 18.280 0.3 . 1 . . . . . 43 ALA CB . 50309 1 129 . 1 . 1 63 63 ALA N N 15 124.989 0.3 . 1 . . . . . 43 ALA N . 50309 1 130 . 1 . 1 64 64 LEU H H 1 9.308 0.020 . 1 . . . . . 44 LEU H . 50309 1 131 . 1 . 1 64 64 LEU C C 13 174.846 0.3 . 1 . . . . . 44 LEU C . 50309 1 132 . 1 . 1 64 64 LEU CA C 13 55.063 0.3 . 1 . . . . . 44 LEU CA . 50309 1 133 . 1 . 1 64 64 LEU CB C 13 45.209 0.3 . 1 . . . . . 44 LEU CB . 50309 1 134 . 1 . 1 64 64 LEU N N 15 115.540 0.3 . 1 . . . . . 44 LEU N . 50309 1 135 . 1 . 1 65 65 MET H H 1 7.639 0.020 . 1 . . . . . 45 MET H . 50309 1 136 . 1 . 1 65 65 MET C C 13 168.784 0.3 . 1 . . . . . 45 MET C . 50309 1 137 . 1 . 1 65 65 MET CA C 13 53.746 0.3 . 1 . . . . . 45 MET CA . 50309 1 138 . 1 . 1 65 65 MET CB C 13 35.400 0.3 . 1 . . . . . 45 MET CB . 50309 1 139 . 1 . 1 65 65 MET N N 15 107.223 0.3 . 1 . . . . . 45 MET N . 50309 1 140 . 1 . 1 66 66 ILE H H 1 8.502 0.020 . 1 . . . . . 46 ILE H . 50309 1 141 . 1 . 1 66 66 ILE C C 13 172.374 0.3 . 1 . . . . . 46 ILE C . 50309 1 142 . 1 . 1 66 66 ILE CA C 13 58.547 0.3 . 1 . . . . . 46 ILE CA . 50309 1 143 . 1 . 1 66 66 ILE CB C 13 39.842 0.3 . 1 . . . . . 46 ILE CB . 50309 1 144 . 1 . 1 66 66 ILE N N 15 116.552 0.3 . 1 . . . . . 46 ILE N . 50309 1 145 . 1 . 1 67 67 VAL H H 1 8.500 0.020 . 1 . . . . . 47 VAL H . 50309 1 146 . 1 . 1 67 67 VAL C C 13 171.789 0.3 . 1 . . . . . 47 VAL C . 50309 1 147 . 1 . 1 67 67 VAL CA C 13 60.405 0.3 . 1 . . . . . 47 VAL CA . 50309 1 148 . 1 . 1 67 67 VAL CB C 13 33.411 0.3 . 1 . . . . . 47 VAL CB . 50309 1 149 . 1 . 1 67 67 VAL N N 15 122.404 0.3 . 1 . . . . . 47 VAL N . 50309 1 150 . 1 . 1 68 68 GLU H H 1 9.554 0.020 . 1 . . . . . 48 GLU H . 50309 1 151 . 1 . 1 68 68 GLU C C 13 173.225 0.3 . 1 . . . . . 48 GLU C . 50309 1 152 . 1 . 1 68 68 GLU CA C 13 54.172 0.3 . 1 . . . . . 48 GLU CA . 50309 1 153 . 1 . 1 68 68 GLU CB C 13 31.606 0.3 . 1 . . . . . 48 GLU CB . 50309 1 154 . 1 . 1 68 68 GLU N N 15 125.228 0.3 . 1 . . . . . 48 GLU N . 50309 1 155 . 1 . 1 69 69 ALA H H 1 8.883 0.020 . 1 . . . . . 49 ALA H . 50309 1 156 . 1 . 1 69 69 ALA CA C 13 51.695 0.3 . 1 . . . . . 49 ALA CA . 50309 1 157 . 1 . 1 69 69 ALA CB C 13 21.981 0.3 . 1 . . . . . 49 ALA CB . 50309 1 158 . 1 . 1 69 69 ALA N N 15 125.958 0.3 . 1 . . . . . 49 ALA N . 50309 1 159 . 1 . 1 70 70 MET C C 13 172.586 0.3 . 1 . . . . . 50 MET C . 50309 1 160 . 1 . 1 70 70 MET CA C 13 56.069 0.3 . 1 . . . . . 50 MET CA . 50309 1 161 . 1 . 1 70 70 MET CB C 13 29.663 0.3 . 1 . . . . . 50 MET CB . 50309 1 162 . 1 . 1 71 71 LYS H H 1 8.747 0.020 . 1 . . . . . 51 LYS H . 50309 1 163 . 1 . 1 71 71 LYS C C 13 172.533 0.3 . 1 . . . . . 51 LYS C . 50309 1 164 . 1 . 1 71 71 LYS CA C 13 57.114 0.3 . 1 . . . . . 51 LYS CA . 50309 1 165 . 1 . 1 71 71 LYS CB C 13 29.663 0.3 . 1 . . . . . 51 LYS CB . 50309 1 166 . 1 . 1 71 71 LYS N N 15 106.275 0.3 . 1 . . . . . 51 LYS N . 50309 1 167 . 1 . 1 72 72 MET H H 1 7.845 0.020 . 1 . . . . . 52 MET H . 50309 1 168 . 1 . 1 72 72 MET C C 13 171.496 0.3 . 1 . . . . . 52 MET C . 50309 1 169 . 1 . 1 72 72 MET CA C 13 53.708 0.3 . 1 . . . . . 52 MET CA . 50309 1 170 . 1 . 1 72 72 MET CB C 13 34.844 0.3 . 1 . . . . . 52 MET CB . 50309 1 171 . 1 . 1 72 72 MET N N 15 115.374 0.3 . 1 . . . . . 52 MET N . 50309 1 172 . 1 . 1 73 73 GLU H H 1 8.269 0.020 . 1 . . . . . 53 GLU H . 50309 1 173 . 1 . 1 73 73 GLU C C 13 172.852 0.3 . 1 . . . . . 53 GLU C . 50309 1 174 . 1 . 1 73 73 GLU CA C 13 55.643 0.3 . 1 . . . . . 53 GLU CA . 50309 1 175 . 1 . 1 73 73 GLU CB C 13 31.328 0.3 . 1 . . . . . 53 GLU CB . 50309 1 176 . 1 . 1 73 73 GLU N N 15 116.728 0.3 . 1 . . . . . 53 GLU N . 50309 1 177 . 1 . 1 74 74 HIS H H 1 9.023 0.020 . 1 . . . . . 54 HIS H . 50309 1 178 . 1 . 1 74 74 HIS CA C 13 52.856 0.3 . 1 . . . . . 54 HIS CA . 50309 1 179 . 1 . 1 74 74 HIS CB C 13 31.328 0.3 . 1 . . . . . 54 HIS CB . 50309 1 180 . 1 . 1 74 74 HIS N N 15 119.588 0.3 . 1 . . . . . 54 HIS N . 50309 1 181 . 1 . 1 75 75 PRO C C 13 173.544 0.3 . 1 . . . . . 55 PRO C . 50309 1 182 . 1 . 1 75 75 PRO CA C 13 62.323 0.3 . 1 . . . . . 55 PRO CA . 50309 1 183 . 1 . 1 75 75 PRO CB C 13 31.697 0.3 . 1 . . . . . 55 PRO CB . 50309 1 184 . 1 . 1 76 76 VAL H H 1 8.432 0.020 . 1 . . . . . 56 VAL H . 50309 1 185 . 1 . 1 76 76 VAL C C 13 173.012 0.3 . 1 . . . . . 56 VAL C . 50309 1 186 . 1 . 1 76 76 VAL CA C 13 61.489 0.3 . 1 . . . . . 56 VAL CA . 50309 1 187 . 1 . 1 76 76 VAL CB C 13 32.716 0.3 . 1 . . . . . 56 VAL CB . 50309 1 188 . 1 . 1 76 76 VAL N N 15 120.358 0.3 . 1 . . . . . 56 VAL N . 50309 1 189 . 1 . 1 77 77 LYS H H 1 8.528 0.020 . 1 . . . . . 57 LYS H . 50309 1 190 . 1 . 1 77 77 LYS C C 13 170.725 0.3 . 1 . . . . . 57 LYS C . 50309 1 191 . 1 . 1 77 77 LYS CA C 13 54.559 0.3 . 1 . . . . . 57 LYS CA . 50309 1 192 . 1 . 1 77 77 LYS CB C 13 35.030 0.3 . 1 . . . . . 57 LYS CB . 50309 1 193 . 1 . 1 77 77 LYS N N 15 122.783 0.3 . 1 . . . . . 57 LYS N . 50309 1 194 . 1 . 1 78 78 ALA H H 1 8.419 0.020 . 1 . . . . . 58 ALA H . 50309 1 195 . 1 . 1 78 78 ALA C C 13 176.601 0.3 . 1 . . . . . 58 ALA C . 50309 1 196 . 1 . 1 78 78 ALA CA C 13 52.391 0.3 . 1 . . . . . 58 ALA CA . 50309 1 197 . 1 . 1 78 78 ALA CB C 13 18.557 0.3 . 1 . . . . . 58 ALA CB . 50309 1 198 . 1 . 1 78 78 ALA N N 15 116.965 0.3 . 1 . . . . . 58 ALA N . 50309 1 199 . 1 . 1 79 79 LEU H H 1 6.832 0.020 . 1 . . . . . 59 LEU H . 50309 1 200 . 1 . 1 79 79 LEU C C 13 172.108 0.3 . 1 . . . . . 59 LEU C . 50309 1 201 . 1 . 1 79 79 LEU CA C 13 55.024 0.3 . 1 . . . . . 59 LEU CA . 50309 1 202 . 1 . 1 79 79 LEU CB C 13 42.895 0.3 . 1 . . . . . 59 LEU CB . 50309 1 203 . 1 . 1 79 79 LEU N N 15 118.592 0.3 . 1 . . . . . 59 LEU N . 50309 1 204 . 1 . 1 80 80 GLN H H 1 7.352 0.020 . 1 . . . . . 60 GLN H . 50309 1 205 . 1 . 1 80 80 GLN C C 13 168.970 0.3 . 1 . . . . . 60 GLN C . 50309 1 206 . 1 . 1 80 80 GLN CA C 13 52.895 0.3 . 1 . . . . . 60 GLN CA . 50309 1 207 . 1 . 1 80 80 GLN CB C 13 30.958 0.3 . 1 . . . . . 60 GLN CB . 50309 1 208 . 1 . 1 80 80 GLN N N 15 108.473 0.3 . 1 . . . . . 60 GLN N . 50309 1 209 . 1 . 1 81 81 ASP H H 1 8.269 0.020 . 1 . . . . . 61 ASP H . 50309 1 210 . 1 . 1 81 81 ASP C C 13 173.544 0.3 . 1 . . . . . 61 ASP C . 50309 1 211 . 1 . 1 81 81 ASP CA C 13 52.779 0.3 . 1 . . . . . 61 ASP CA . 50309 1 212 . 1 . 1 81 81 ASP CB C 13 41.230 0.3 . 1 . . . . . 61 ASP CB . 50309 1 213 . 1 . 1 81 81 ASP N N 15 114.037 0.3 . 1 . . . . . 61 ASP N . 50309 1 214 . 1 . 1 82 82 GLY H H 1 7.956 0.020 . 1 . . . . . 62 GLY H . 50309 1 215 . 1 . 1 82 82 GLY C C 13 168.066 0.3 . 1 . . . . . 62 GLY C . 50309 1 216 . 1 . 1 82 82 GLY CA C 13 44.533 0.3 . 1 . . . . . 62 GLY CA . 50309 1 217 . 1 . 1 82 82 GLY N N 15 101.442 0.3 . 1 . . . . . 62 GLY N . 50309 1 218 . 1 . 1 83 83 GLN H H 1 8.610 0.020 . 1 . . . . . 63 GLN H . 50309 1 219 . 1 . 1 83 83 GLN C C 13 173.703 0.3 . 1 . . . . . 63 GLN C . 50309 1 220 . 1 . 1 83 83 GLN CA C 13 54.366 0.3 . 1 . . . . . 63 GLN CA . 50309 1 221 . 1 . 1 83 83 GLN CB C 13 29.847 0.3 . 1 . . . . . 63 GLN CB . 50309 1 222 . 1 . 1 83 83 GLN N N 15 115.995 0.3 . 1 . . . . . 63 GLN N . 50309 1 223 . 1 . 1 84 84 VAL H H 1 8.567 0.020 . 1 . . . . . 64 VAL H . 50309 1 224 . 1 . 1 84 84 VAL C C 13 170.778 0.3 . 1 . . . . . 64 VAL C . 50309 1 225 . 1 . 1 84 84 VAL CA C 13 59.398 0.3 . 1 . . . . . 64 VAL CA . 50309 1 226 . 1 . 1 84 84 VAL CB C 13 33.826 0.3 . 1 . . . . . 64 VAL CB . 50309 1 227 . 1 . 1 84 84 VAL N N 15 124.836 0.3 . 1 . . . . . 64 VAL N . 50309 1 228 . 1 . 1 85 85 SER H H 1 8.501 0.020 . 1 . . . . . 65 SER H . 50309 1 229 . 1 . 1 85 85 SER C C 13 170.778 0.3 . 1 . . . . . 65 SER C . 50309 1 230 . 1 . 1 85 85 SER CA C 13 56.805 0.3 . 1 . . . . . 65 SER CA . 50309 1 231 . 1 . 1 85 85 SER CB C 13 64.365 0.3 . 1 . . . . . 65 SER CB . 50309 1 232 . 1 . 1 85 85 SER N N 15 118.622 0.3 . 1 . . . . . 65 SER N . 50309 1 233 . 1 . 1 86 86 PHE H H 1 8.293 0.020 . 1 . . . . . 66 PHE H . 50309 1 234 . 1 . 1 86 86 PHE C C 13 173.756 0.3 . 1 . . . . . 66 PHE C . 50309 1 235 . 1 . 1 86 86 PHE CA C 13 56.611 0.3 . 1 . . . . . 66 PHE CA . 50309 1 236 . 1 . 1 86 86 PHE CB C 13 39.842 0.3 . 1 . . . . . 66 PHE CB . 50309 1 237 . 1 . 1 86 86 PHE N N 15 119.137 0.3 . 1 . . . . . 66 PHE N . 50309 1 238 . 1 . 1 87 87 LEU H H 1 8.569 0.020 . 1 . . . . . 67 LEU H . 50309 1 239 . 1 . 1 87 87 LEU C C 13 172.985 0.3 . 1 . . . . . 67 LEU C . 50309 1 240 . 1 . 1 87 87 LEU CA C 13 56.611 0.3 . 1 . . . . . 67 LEU CA . 50309 1 241 . 1 . 1 87 87 LEU CB C 13 42.525 0.3 . 1 . . . . . 67 LEU CB . 50309 1 242 . 1 . 1 87 87 LEU N N 15 118.950 0.3 . 1 . . . . . 67 LEU N . 50309 1 243 . 1 . 1 88 88 VAL H H 1 7.147 0.020 . 1 . . . . . 68 VAL H . 50309 1 244 . 1 . 1 88 88 VAL C C 13 171.470 0.3 . 1 . . . . . 68 VAL C . 50309 1 245 . 1 . 1 88 88 VAL CA C 13 57.695 0.3 . 1 . . . . . 68 VAL CA . 50309 1 246 . 1 . 1 88 88 VAL CB C 13 35.770 0.3 . 1 . . . . . 68 VAL CB . 50309 1 247 . 1 . 1 88 88 VAL N N 15 107.100 0.3 . 1 . . . . . 68 VAL N . 50309 1 248 . 1 . 1 89 89 LYS H H 1 8.557 0.020 . 1 . . . . . 69 LYS H . 50309 1 249 . 1 . 1 89 89 LYS C C 13 173.198 0.3 . 1 . . . . . 69 LYS C . 50309 1 250 . 1 . 1 89 89 LYS CA C 13 53.979 0.3 . 1 . . . . . 69 LYS CA . 50309 1 251 . 1 . 1 89 89 LYS CB C 13 35.030 0.3 . 1 . . . . . 69 LYS CB . 50309 1 252 . 1 . 1 89 89 LYS N N 15 116.006 0.3 . 1 . . . . . 69 LYS N . 50309 1 253 . 1 . 1 90 90 GLU H H 1 8.378 0.020 . 1 . . . . . 70 GLU H . 50309 1 254 . 1 . 1 90 90 GLU C C 13 174.900 0.3 . 1 . . . . . 70 GLU C . 50309 1 255 . 1 . 1 90 90 GLU CA C 13 58.430 0.3 . 1 . . . . . 70 GLU CA . 50309 1 256 . 1 . 1 90 90 GLU CB C 13 28.737 0.3 . 1 . . . . . 70 GLU CB . 50309 1 257 . 1 . 1 90 90 GLU N N 15 116.920 0.3 . 1 . . . . . 70 GLU N . 50309 1 258 . 1 . 1 91 91 GLY H H 1 8.870 0.020 . 1 . . . . . 71 GLY H . 50309 1 259 . 1 . 1 91 91 GLY C C 13 170.619 0.3 . 1 . . . . . 71 GLY C . 50309 1 260 . 1 . 1 91 91 GLY CA C 13 44.533 0.3 . 1 . . . . . 71 GLY CA . 50309 1 261 . 1 . 1 91 91 GLY N N 15 110.770 0.3 . 1 . . . . . 71 GLY N . 50309 1 262 . 1 . 1 92 92 GLU H H 1 7.639 0.020 . 1 . . . . . 72 GLU H . 50309 1 263 . 1 . 1 92 92 GLU C C 13 172.427 0.3 . 1 . . . . . 72 GLU C . 50309 1 264 . 1 . 1 92 92 GLU CA C 13 57.114 0.3 . 1 . . . . . 72 GLU CA . 50309 1 265 . 1 . 1 92 92 GLU CB C 13 30.958 0.3 . 1 . . . . . 72 GLU CB . 50309 1 266 . 1 . 1 92 92 GLU N N 15 118.218 0.3 . 1 . . . . . 72 GLU N . 50309 1 267 . 1 . 1 93 93 VAL H H 1 8.364 0.020 . 1 . . . . . 73 VAL H . 50309 1 268 . 1 . 1 93 93 VAL C C 13 173.517 0.3 . 1 . . . . . 73 VAL C . 50309 1 269 . 1 . 1 93 93 VAL CA C 13 62.224 0.3 . 1 . . . . . 73 VAL CA . 50309 1 270 . 1 . 1 93 93 VAL CB C 13 31.162 0.3 . 1 . . . . . 73 VAL CB . 50309 1 271 . 1 . 1 93 93 VAL N N 15 122.052 0.3 . 1 . . . . . 73 VAL N . 50309 1 272 . 1 . 1 94 94 VAL H H 1 9.020 0.020 . 1 . . . . . 74 VAL H . 50309 1 273 . 1 . 1 94 94 VAL C C 13 173.304 0.3 . 1 . . . . . 74 VAL C . 50309 1 274 . 1 . 1 94 94 VAL CA C 13 58.005 0.3 . 1 . . . . . 74 VAL CA . 50309 1 275 . 1 . 1 94 94 VAL CB C 13 34.752 0.3 . 1 . . . . . 74 VAL CB . 50309 1 276 . 1 . 1 94 94 VAL N N 15 116.802 0.3 . 1 . . . . . 74 VAL N . 50309 1 277 . 1 . 1 95 95 GLY H H 1 8.473 0.020 . 1 . . . . . 75 GLY H . 50309 1 278 . 1 . 1 95 95 GLY C C 13 171.151 0.3 . 1 . . . . . 75 GLY C . 50309 1 279 . 1 . 1 95 95 GLY CA C 13 42.675 0.3 . 1 . . . . . 75 GLY CA . 50309 1 280 . 1 . 1 95 95 GLY N N 15 106.446 0.3 . 1 . . . . . 75 GLY N . 50309 1 281 . 1 . 1 96 96 SER H H 1 8.364 0.020 . 1 . . . . . 76 SER H . 50309 1 282 . 1 . 1 96 96 SER C C 13 172.188 0.3 . 1 . . . . . 76 SER C . 50309 1 283 . 1 . 1 96 96 SER CA C 13 59.785 0.3 . 1 . . . . . 76 SER CA . 50309 1 284 . 1 . 1 96 96 SER CB C 13 62.977 0.3 . 1 . . . . . 76 SER CB . 50309 1 285 . 1 . 1 96 96 SER N N 15 109.556 0.3 . 1 . . . . . 76 SER N . 50309 1 286 . 1 . 1 97 97 ASP H H 1 8.857 0.020 . 1 . . . . . 77 ASP H . 50309 1 287 . 1 . 1 97 97 ASP C C 13 171.629 0.3 . 1 . . . . . 77 ASP C . 50309 1 288 . 1 . 1 97 97 ASP CA C 13 55.334 0.3 . 1 . . . . . 77 ASP CA . 50309 1 289 . 1 . 1 97 97 ASP CB C 13 39.564 0.3 . 1 . . . . . 77 ASP CB . 50309 1 290 . 1 . 1 97 97 ASP N N 15 115.612 0.3 . 1 . . . . . 77 ASP N . 50309 1 291 . 1 . 1 98 98 HIS H H 1 7.380 0.020 . 1 . . . . . 78 HIS H . 50309 1 292 . 1 . 1 98 98 HIS C C 13 173.092 0.3 . 1 . . . . . 78 HIS C . 50309 1 293 . 1 . 1 98 98 HIS CA C 13 56.611 0.3 . 1 . . . . . 78 HIS CA . 50309 1 294 . 1 . 1 98 98 HIS CB C 13 33.456 0.3 . 1 . . . . . 78 HIS CB . 50309 1 295 . 1 . 1 98 98 HIS N N 15 116.960 0.3 . 1 . . . . . 78 HIS N . 50309 1 296 . 1 . 1 99 99 VAL H H 1 8.484 0.020 . 1 . . . . . 79 VAL H . 50309 1 297 . 1 . 1 99 99 VAL C C 13 172.214 0.3 . 1 . . . . . 79 VAL C . 50309 1 298 . 1 . 1 99 99 VAL CA C 13 63.850 0.3 . 1 . . . . . 79 VAL CA . 50309 1 299 . 1 . 1 99 99 VAL CB C 13 29.940 0.3 . 1 . . . . . 79 VAL CB . 50309 1 300 . 1 . 1 99 99 VAL N N 15 122.988 0.3 . 1 . . . . . 79 VAL N . 50309 1 301 . 1 . 1 100 100 LEU H H 1 9.020 0.020 . 1 . . . . . 80 LEU H . 50309 1 302 . 1 . 1 100 100 LEU C C 13 172.560 0.3 . 1 . . . . . 80 LEU C . 50309 1 303 . 1 . 1 100 100 LEU CA C 13 55.024 0.3 . 1 . . . . . 80 LEU CA . 50309 1 304 . 1 . 1 100 100 LEU CB C 13 43.080 0.3 . 1 . . . . . 80 LEU CB . 50309 1 305 . 1 . 1 100 100 LEU N N 15 123.208 0.3 . 1 . . . . . 80 LEU N . 50309 1 306 . 1 . 1 101 101 ALA H H 1 7.845 0.020 . 1 . . . . . 81 ALA H . 50309 1 307 . 1 . 1 101 101 ALA C C 13 171.629 0.3 . 1 . . . . . 81 ALA C . 50309 1 308 . 1 . 1 101 101 ALA CA C 13 50.224 0.3 . 1 . . . . . 81 ALA CA . 50309 1 309 . 1 . 1 101 101 ALA CB C 13 21.704 0.3 . 1 . . . . . 81 ALA CB . 50309 1 310 . 1 . 1 101 101 ALA N N 15 113.093 0.3 . 1 . . . . . 81 ALA N . 50309 1 311 . 1 . 1 102 102 THR H H 1 8.515 0.020 . 1 . . . . . 82 THR H . 50309 1 312 . 1 . 1 102 102 THR C C 13 174.022 0.3 . 1 . . . . . 82 THR C . 50309 1 313 . 1 . 1 102 102 THR CA C 13 59.089 0.3 . 1 . . . . . 82 THR CA . 50309 1 314 . 1 . 1 102 102 THR CB C 13 71.398 0.3 . 1 . . . . . 82 THR CB . 50309 1 315 . 1 . 1 102 102 THR N N 15 106.059 0.3 . 1 . . . . . 82 THR N . 50309 1 316 . 1 . 1 103 103 VAL H H 1 8.419 0.020 . 1 . . . . . 83 VAL H . 50309 1 317 . 1 . 1 103 103 VAL C C 13 172.108 0.3 . 1 . . . . . 83 VAL C . 50309 1 318 . 1 . 1 103 103 VAL CA C 13 61.102 0.3 . 1 . . . . . 83 VAL CA . 50309 1 319 . 1 . 1 103 103 VAL CB C 13 33.549 0.3 . 1 . . . . . 83 VAL CB . 50309 1 320 . 1 . 1 103 103 VAL N N 15 117.633 0.3 . 1 . . . . . 83 VAL N . 50309 1 321 . 1 . 1 104 104 VAL H H 1 8.226 0.020 . 1 . . . . . 84 VAL H . 50309 1 322 . 1 . 1 104 104 VAL C C 13 172.746 0.3 . 1 . . . . . 84 VAL C . 50309 1 323 . 1 . 1 104 104 VAL CA C 13 60.443 0.3 . 1 . . . . . 84 VAL CA . 50309 1 324 . 1 . 1 104 104 VAL CB C 13 34.382 0.3 . 1 . . . . . 84 VAL CB . 50309 1 325 . 1 . 1 104 104 VAL N N 15 121.323 0.3 . 1 . . . . . 84 VAL N . 50309 1 326 . 1 . 1 105 105 GLN H H 1 8.637 0.020 . 1 . . . . . 85 GLN H . 50309 1 327 . 1 . 1 105 105 GLN C C 13 172.427 0.3 . 1 . . . . . 85 GLN C . 50309 1 328 . 1 . 1 105 105 GLN CA C 13 55.334 0.3 . 1 . . . . . 85 GLN CA . 50309 1 329 . 1 . 1 105 105 GLN CB C 13 29.570 0.3 . 1 . . . . . 85 GLN CB . 50309 1 330 . 1 . 1 105 105 GLN N N 15 124.127 0.3 . 1 . . . . . 85 GLN N . 50309 1 331 . 1 . 1 106 106 LYS H H 1 8.638 0.020 . 1 . . . . . 86 LYS H . 50309 1 332 . 1 . 1 106 106 LYS C C 13 172.666 0.3 . 1 . . . . . 86 LYS C . 50309 1 333 . 1 . 1 106 106 LYS CA C 13 55.837 0.3 . 1 . . . . . 86 LYS CA . 50309 1 334 . 1 . 1 106 106 LYS CB C 13 33.179 0.3 . 1 . . . . . 86 LYS CB . 50309 1 335 . 1 . 1 106 106 LYS N N 15 121.701 0.3 . 1 . . . . . 86 LYS N . 50309 1 336 . 1 . 1 107 107 GLU H H 1 8.090 0.020 . 1 . . . . . 87 GLU H . 50309 1 337 . 1 . 1 107 107 GLU CA C 13 57.656 0.3 . 1 . . . . . 87 GLU CA . 50309 1 338 . 1 . 1 107 107 GLU CB C 13 30.680 0.3 . 1 . . . . . 87 GLU CB . 50309 1 339 . 1 . 1 107 107 GLU N N 15 124.189 0.3 . 1 . . . . . 87 GLU N . 50309 1 stop_ save_