data_51021 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51021 _Entry.Title ; NMR resonance assignments of the monomer of RNase P protein from Thermotoga maritima ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-07-19 _Entry.Accession_date 2021-07-19 _Entry.Last_release_date 2021-07-19 _Entry.Original_release_date 2021-07-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Danyun Zeng . . . . 51021 2 Nicholas Reiter . J. . . 51021 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51021 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 287 51021 '15N chemical shifts' 105 51021 '1H chemical shifts' 105 51021 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 . . 2021-11-03 . original BMRB . 51021 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27307 'RNase P protein from Thermotoga maritima' 51021 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51021 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34540901 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Dissecting Monomer-Dimer Equilibrium of an RNase P Protein Provides Insight Into the Synergistic Flexibility of 5' Leader Pre-tRNA Recognition ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Front. Mol. Biosci' _Citation.Journal_name_full 'Frontiers in molecular biosciences' _Citation.Journal_volume 8 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2296-889X _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 730274 _Citation.Page_last 730274 _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 Danyun Zeng . . . . 51021 1 2 Ainur Abzhanova . . . . 51021 1 3 Benjamin Brown . P. . . 51021 1 4 Nicholas Reiter . J. . . 51021 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51021 _Assembly.ID 1 _Assembly.Name 'RNase P protein from Thermotoga maritima' _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 yes _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 'RNase P protein from Thermotoga maritima' 1 $entity_1 . . yes native yes no . . . 51021 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51021 _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 ; GSTESFTRRERLRLRRDFLL IFKEGKSLQNEYFVVLFRKN GLDYSRLGIVVKRKFGKATR RNKLKRWVREIFRRNKGVIP KGFDIVVIPRKKLSEEFERV DFWTVREKLLNLLKRIEG ; _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 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 GLY . 51021 1 2 1 SER . 51021 1 3 2 THR . 51021 1 4 3 GLU . 51021 1 5 4 SER . 51021 1 6 5 PHE . 51021 1 7 6 THR . 51021 1 8 7 ARG . 51021 1 9 8 ARG . 51021 1 10 9 GLU . 51021 1 11 10 ARG . 51021 1 12 11 LEU . 51021 1 13 12 ARG . 51021 1 14 13 LEU . 51021 1 15 14 ARG . 51021 1 16 15 ARG . 51021 1 17 16 ASP . 51021 1 18 17 PHE . 51021 1 19 18 LEU . 51021 1 20 19 LEU . 51021 1 21 20 ILE . 51021 1 22 21 PHE . 51021 1 23 22 LYS . 51021 1 24 23 GLU . 51021 1 25 24 GLY . 51021 1 26 25 LYS . 51021 1 27 26 SER . 51021 1 28 27 LEU . 51021 1 29 28 GLN . 51021 1 30 29 ASN . 51021 1 31 30 GLU . 51021 1 32 31 TYR . 51021 1 33 32 PHE . 51021 1 34 33 VAL . 51021 1 35 34 VAL . 51021 1 36 35 LEU . 51021 1 37 36 PHE . 51021 1 38 37 ARG . 51021 1 39 38 LYS . 51021 1 40 39 ASN . 51021 1 41 40 GLY . 51021 1 42 41 LEU . 51021 1 43 42 ASP . 51021 1 44 43 TYR . 51021 1 45 44 SER . 51021 1 46 45 ARG . 51021 1 47 46 LEU . 51021 1 48 47 GLY . 51021 1 49 48 ILE . 51021 1 50 49 VAL . 51021 1 51 50 VAL . 51021 1 52 51 LYS . 51021 1 53 52 ARG . 51021 1 54 53 LYS . 51021 1 55 54 PHE . 51021 1 56 55 GLY . 51021 1 57 56 LYS . 51021 1 58 57 ALA . 51021 1 59 58 THR . 51021 1 60 59 ARG . 51021 1 61 60 ARG . 51021 1 62 61 ASN . 51021 1 63 62 LYS . 51021 1 64 63 LEU . 51021 1 65 64 LYS . 51021 1 66 65 ARG . 51021 1 67 66 TRP . 51021 1 68 67 VAL . 51021 1 69 68 ARG . 51021 1 70 69 GLU . 51021 1 71 70 ILE . 51021 1 72 71 PHE . 51021 1 73 72 ARG . 51021 1 74 73 ARG . 51021 1 75 74 ASN . 51021 1 76 75 LYS . 51021 1 77 76 GLY . 51021 1 78 77 VAL . 51021 1 79 78 ILE . 51021 1 80 79 PRO . 51021 1 81 80 LYS . 51021 1 82 81 GLY . 51021 1 83 82 PHE . 51021 1 84 83 ASP . 51021 1 85 84 ILE . 51021 1 86 85 VAL . 51021 1 87 86 VAL . 51021 1 88 87 ILE . 51021 1 89 88 PRO . 51021 1 90 89 ARG . 51021 1 91 90 LYS . 51021 1 92 91 LYS . 51021 1 93 92 LEU . 51021 1 94 93 SER . 51021 1 95 94 GLU . 51021 1 96 95 GLU . 51021 1 97 96 PHE . 51021 1 98 97 GLU . 51021 1 99 98 ARG . 51021 1 100 99 VAL . 51021 1 101 100 ASP . 51021 1 102 101 PHE . 51021 1 103 102 TRP . 51021 1 104 103 THR . 51021 1 105 104 VAL . 51021 1 106 105 ARG . 51021 1 107 106 GLU . 51021 1 108 107 LYS . 51021 1 109 108 LEU . 51021 1 110 109 LEU . 51021 1 111 110 ASN . 51021 1 112 111 LEU . 51021 1 113 112 LEU . 51021 1 114 113 LYS . 51021 1 115 114 ARG . 51021 1 116 115 ILE . 51021 1 117 116 GLU . 51021 1 118 117 GLY . 51021 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 51021 1 . SER 2 2 51021 1 . THR 3 3 51021 1 . GLU 4 4 51021 1 . SER 5 5 51021 1 . PHE 6 6 51021 1 . THR 7 7 51021 1 . ARG 8 8 51021 1 . ARG 9 9 51021 1 . GLU 10 10 51021 1 . ARG 11 11 51021 1 . LEU 12 12 51021 1 . ARG 13 13 51021 1 . LEU 14 14 51021 1 . ARG 15 15 51021 1 . ARG 16 16 51021 1 . ASP 17 17 51021 1 . PHE 18 18 51021 1 . LEU 19 19 51021 1 . LEU 20 20 51021 1 . ILE 21 21 51021 1 . PHE 22 22 51021 1 . LYS 23 23 51021 1 . GLU 24 24 51021 1 . GLY 25 25 51021 1 . LYS 26 26 51021 1 . SER 27 27 51021 1 . LEU 28 28 51021 1 . GLN 29 29 51021 1 . ASN 30 30 51021 1 . GLU 31 31 51021 1 . TYR 32 32 51021 1 . PHE 33 33 51021 1 . VAL 34 34 51021 1 . VAL 35 35 51021 1 . LEU 36 36 51021 1 . PHE 37 37 51021 1 . ARG 38 38 51021 1 . LYS 39 39 51021 1 . ASN 40 40 51021 1 . GLY 41 41 51021 1 . LEU 42 42 51021 1 . ASP 43 43 51021 1 . TYR 44 44 51021 1 . SER 45 45 51021 1 . ARG 46 46 51021 1 . LEU 47 47 51021 1 . GLY 48 48 51021 1 . ILE 49 49 51021 1 . VAL 50 50 51021 1 . VAL 51 51 51021 1 . LYS 52 52 51021 1 . ARG 53 53 51021 1 . LYS 54 54 51021 1 . PHE 55 55 51021 1 . GLY 56 56 51021 1 . LYS 57 57 51021 1 . ALA 58 58 51021 1 . THR 59 59 51021 1 . ARG 60 60 51021 1 . ARG 61 61 51021 1 . ASN 62 62 51021 1 . LYS 63 63 51021 1 . LEU 64 64 51021 1 . LYS 65 65 51021 1 . ARG 66 66 51021 1 . TRP 67 67 51021 1 . VAL 68 68 51021 1 . ARG 69 69 51021 1 . GLU 70 70 51021 1 . ILE 71 71 51021 1 . PHE 72 72 51021 1 . ARG 73 73 51021 1 . ARG 74 74 51021 1 . ASN 75 75 51021 1 . LYS 76 76 51021 1 . GLY 77 77 51021 1 . VAL 78 78 51021 1 . ILE 79 79 51021 1 . PRO 80 80 51021 1 . LYS 81 81 51021 1 . GLY 82 82 51021 1 . PHE 83 83 51021 1 . ASP 84 84 51021 1 . ILE 85 85 51021 1 . VAL 86 86 51021 1 . VAL 87 87 51021 1 . ILE 88 88 51021 1 . PRO 89 89 51021 1 . ARG 90 90 51021 1 . LYS 91 91 51021 1 . LYS 92 92 51021 1 . LEU 93 93 51021 1 . SER 94 94 51021 1 . GLU 95 95 51021 1 . GLU 96 96 51021 1 . PHE 97 97 51021 1 . GLU 98 98 51021 1 . ARG 99 99 51021 1 . VAL 100 100 51021 1 . ASP 101 101 51021 1 . PHE 102 102 51021 1 . TRP 103 103 51021 1 . THR 104 104 51021 1 . VAL 105 105 51021 1 . ARG 106 106 51021 1 . GLU 107 107 51021 1 . LYS 108 108 51021 1 . LEU 109 109 51021 1 . LEU 110 110 51021 1 . ASN 111 111 51021 1 . LEU 112 112 51021 1 . LEU 113 113 51021 1 . LYS 114 114 51021 1 . ARG 115 115 51021 1 . ILE 116 116 51021 1 . GLU 117 117 51021 1 . GLY 118 118 51021 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 51021 _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 . 2336 organism . 'Thermotoga maritima' 'Thermotoga maritima' . . Bacteria . Thermotoga maritima . . . . . . . . . . . . . 51021 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 51021 _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 . . pGEX4Ta . . . 51021 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51021 _Sample.ID 1 _Sample.Name 'RNase P protein from Thermotoga maritima' _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 'RNase P protein from Thermotoga maritima' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 153 . . uM . . . . 51021 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51021 1 3 'sodium chloride' 'natural abundance' . . . . . . 80 . . mM . . . . 51021 1 4 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 51021 1 5 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 51021 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 51021 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample condition 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . pH 51021 1 pressure 1 . atm 51021 1 temperature 318 . K 51021 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51021 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51021 1 processing . 51021 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51021 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51021 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51021 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51021 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51021 _Software.ID 4 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51021 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51021 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance-III 800MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51021 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance-III 900MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51021 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Varian VNMRS 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _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 51021 _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 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51021 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51021 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51021 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51021 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51021 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51021 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 51021 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'reference set 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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51021 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51021 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51021 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 51021 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chemical shift list 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' . . . 51021 1 2 '3D HNCO' . . . 51021 1 3 '3D HNCA' . . . 51021 1 4 '3D HNCACB' . . . 51021 1 5 '2D 1H-15N HSQC' . . . 51021 1 6 '2D 1H-15N HSQC' . . . 51021 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 . . 51021 1 2 $software_2 . . 51021 1 3 $software_3 . . 51021 1 4 $software_4 . . 51021 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 THR C C 13 177.758 0.3 . 1 . . . . . 2 THR C . 51021 1 2 . 1 . 1 3 3 THR CA C 13 59.02 0.3 . 1 . . . . . 2 THR CA . 51021 1 3 . 1 . 1 4 4 GLU C C 13 176.857 0.3 . 1 . . . . . 3 GLU C . 51021 1 4 . 1 . 1 4 4 GLU CA C 13 57.442 0.3 . 1 . . . . . 3 GLU CA . 51021 1 5 . 1 . 1 4 4 GLU CB C 13 29.948 0.3 . 1 . . . . . 3 GLU CB . 51021 1 6 . 1 . 1 4 4 GLU H H 1 8.463 0.02 . 1 . . . . . 3 GLU H . 51021 1 7 . 1 . 1 4 4 GLU N N 15 122.985 0.3 . 1 . . . . . 3 GLU N . 51021 1 8 . 1 . 1 5 5 SER H H 1 8.22 0.02 . 1 . . . . . 4 SER H . 51021 1 9 . 1 . 1 5 5 SER N N 15 116.553 0.3 . 1 . . . . . 4 SER N . 51021 1 10 . 1 . 1 6 6 PHE C C 13 177.082 0.3 . 1 . . . . . 5 PHE C . 51021 1 11 . 1 . 1 6 6 PHE H H 1 8.257 0.02 . 1 . . . . . 5 PHE H . 51021 1 12 . 1 . 1 6 6 PHE N N 15 122.3 0.3 . 1 . . . . . 5 PHE N . 51021 1 13 . 1 . 1 7 7 THR CA C 13 55.238 0.3 . 1 . . . . . 6 THR CA . 51021 1 14 . 1 . 1 7 7 THR H H 1 8.178 0.02 . 1 . . . . . 6 THR H . 51021 1 15 . 1 . 1 7 7 THR N N 15 116.256 0.3 . 1 . . . . . 6 THR N . 51021 1 16 . 1 . 1 8 8 ARG C C 13 176.298 0.3 . 1 . . . . . 7 ARG C . 51021 1 17 . 1 . 1 8 8 ARG CA C 13 61.525 0.3 . 1 . . . . . 7 ARG CA . 51021 1 18 . 1 . 1 8 8 ARG CB C 13 33.771 0.3 . 1 . . . . . 7 ARG CB . 51021 1 19 . 1 . 1 8 8 ARG H H 1 8.245 0.02 . 1 . . . . . 7 ARG H . 51021 1 20 . 1 . 1 8 8 ARG N N 15 122.34 0.3 . 1 . . . . . 7 ARG N . 51021 1 21 . 1 . 1 9 9 ARG C C 13 173.782 0.3 . 1 . . . . . 8 ARG C . 51021 1 22 . 1 . 1 9 9 ARG CA C 13 55.292 0.3 . 1 . . . . . 8 ARG CA . 51021 1 23 . 1 . 1 9 9 ARG CB C 13 32.407 0.3 . 1 . . . . . 8 ARG CB . 51021 1 24 . 1 . 1 9 9 ARG H H 1 8.076 0.02 . 1 . . . . . 8 ARG H . 51021 1 25 . 1 . 1 9 9 ARG N N 15 120.583 0.3 . 1 . . . . . 8 ARG N . 51021 1 26 . 1 . 1 10 10 GLU CA C 13 51.804 0.3 . 1 . . . . . 9 GLU CA . 51021 1 27 . 1 . 1 10 10 GLU CB C 13 32.788 0.3 . 1 . . . . . 9 GLU CB . 51021 1 28 . 1 . 1 10 10 GLU H H 1 8.018 0.02 . 1 . . . . . 9 GLU H . 51021 1 29 . 1 . 1 10 10 GLU N N 15 119.415 0.3 . 1 . . . . . 9 GLU N . 51021 1 30 . 1 . 1 11 11 ARG C C 13 173.605 0.3 . 1 . . . . . 10 ARG C . 51021 1 31 . 1 . 1 12 12 LEU C C 13 176.565 0.3 . 1 . . . . . 11 LEU C . 51021 1 32 . 1 . 1 12 12 LEU CA C 13 53.748 0.3 . 1 . . . . . 11 LEU CA . 51021 1 33 . 1 . 1 12 12 LEU H H 1 8.191 0.02 . 1 . . . . . 11 LEU H . 51021 1 34 . 1 . 1 12 12 LEU N N 15 123.89 0.3 . 1 . . . . . 11 LEU N . 51021 1 35 . 1 . 1 13 13 ARG CA C 13 54.503 0.3 . 1 . . . . . 12 ARG CA . 51021 1 36 . 1 . 1 13 13 ARG H H 1 8.986 0.02 . 1 . . . . . 12 ARG H . 51021 1 37 . 1 . 1 13 13 ARG N N 15 126.296 0.3 . 1 . . . . . 12 ARG N . 51021 1 38 . 1 . 1 15 15 ARG C C 13 176.97 0.3 . 1 . . . . . 14 ARG C . 51021 1 39 . 1 . 1 16 16 ARG C C 13 175.812 0.3 . 1 . . . . . 15 ARG C . 51021 1 40 . 1 . 1 16 16 ARG CA C 13 57.859 0.3 . 1 . . . . . 15 ARG CA . 51021 1 41 . 1 . 1 16 16 ARG CB C 13 28.236 0.3 . 1 . . . . . 15 ARG CB . 51021 1 42 . 1 . 1 16 16 ARG H H 1 7.325 0.02 . 1 . . . . . 15 ARG H . 51021 1 43 . 1 . 1 16 16 ARG N N 15 116.054 0.3 . 1 . . . . . 15 ARG N . 51021 1 44 . 1 . 1 17 17 ASP C C 13 174.899 0.3 . 1 . . . . . 16 ASP C . 51021 1 45 . 1 . 1 17 17 ASP CA C 13 59.335 0.3 . 1 . . . . . 16 ASP CA . 51021 1 46 . 1 . 1 17 17 ASP CB C 13 40.772 0.3 . 1 . . . . . 16 ASP CB . 51021 1 47 . 1 . 1 17 17 ASP H H 1 8.389 0.02 . 1 . . . . . 16 ASP H . 51021 1 48 . 1 . 1 17 17 ASP N N 15 116.41 0.3 . 1 . . . . . 16 ASP N . 51021 1 49 . 1 . 1 18 18 PHE C C 13 175.933 0.3 . 1 . . . . . 17 PHE C . 51021 1 50 . 1 . 1 18 18 PHE CA C 13 61.691 0.3 . 1 . . . . . 17 PHE CA . 51021 1 51 . 1 . 1 18 18 PHE H H 1 8.759 0.02 . 1 . . . . . 17 PHE H . 51021 1 52 . 1 . 1 18 18 PHE N N 15 120.701 0.3 . 1 . . . . . 17 PHE N . 51021 1 53 . 1 . 1 19 19 LEU C C 13 176.221 0.3 . 1 . . . . . 18 LEU C . 51021 1 54 . 1 . 1 19 19 LEU CA C 13 57.884 0.3 . 1 . . . . . 18 LEU CA . 51021 1 55 . 1 . 1 19 19 LEU CB C 13 41.727 0.3 . 1 . . . . . 18 LEU CB . 51021 1 56 . 1 . 1 20 20 LEU C C 13 178.787 0.3 . 1 . . . . . 19 LEU C . 51021 1 57 . 1 . 1 20 20 LEU CA C 13 60.77 0.3 . 1 . . . . . 19 LEU CA . 51021 1 58 . 1 . 1 20 20 LEU CB C 13 33.316 0.3 . 1 . . . . . 19 LEU CB . 51021 1 59 . 1 . 1 20 20 LEU H H 1 7.303 0.02 . 1 . . . . . 19 LEU H . 51021 1 60 . 1 . 1 20 20 LEU N N 15 117.723 0.3 . 1 . . . . . 19 LEU N . 51021 1 61 . 1 . 1 21 21 ILE CA C 13 65.376 0.3 . 1 . . . . . 20 ILE CA . 51021 1 62 . 1 . 1 21 21 ILE H H 1 7.938 0.02 . 1 . . . . . 20 ILE H . 51021 1 63 . 1 . 1 21 21 ILE N N 15 119.044 0.3 . 1 . . . . . 20 ILE N . 51021 1 64 . 1 . 1 22 22 PHE C C 13 179.491 0.3 . 1 . . . . . 21 PHE C . 51021 1 65 . 1 . 1 22 22 PHE CA C 13 59.335 0.3 . 1 . . . . . 21 PHE CA . 51021 1 66 . 1 . 1 22 22 PHE CB C 13 41.329 0.3 . 1 . . . . . 21 PHE CB . 51021 1 67 . 1 . 1 23 23 LYS C C 13 178.178 0.3 . 1 . . . . . 22 LYS C . 51021 1 68 . 1 . 1 23 23 LYS CA C 13 57.329 0.3 . 1 . . . . . 22 LYS CA . 51021 1 69 . 1 . 1 23 23 LYS CB C 13 30.894 0.3 . 1 . . . . . 22 LYS CB . 51021 1 70 . 1 . 1 23 23 LYS H H 1 8.265 0.02 . 1 . . . . . 22 LYS H . 51021 1 71 . 1 . 1 23 23 LYS N N 15 114.694 0.3 . 1 . . . . . 22 LYS N . 51021 1 72 . 1 . 1 24 24 GLU C C 13 176.788 0.3 . 1 . . . . . 23 GLU C . 51021 1 73 . 1 . 1 24 24 GLU CA C 13 56.244 0.3 . 1 . . . . . 23 GLU CA . 51021 1 74 . 1 . 1 24 24 GLU H H 1 8.311 0.02 . 1 . . . . . 23 GLU H . 51021 1 75 . 1 . 1 24 24 GLU N N 15 115.383 0.3 . 1 . . . . . 23 GLU N . 51021 1 76 . 1 . 1 25 25 GLY C C 13 173.166 0.3 . 1 . . . . . 24 GLY C . 51021 1 77 . 1 . 1 25 25 GLY CA C 13 45.035 0.3 . 1 . . . . . 24 GLY CA . 51021 1 78 . 1 . 1 25 25 GLY H H 1 8.089 0.02 . 1 . . . . . 24 GLY H . 51021 1 79 . 1 . 1 25 25 GLY N N 15 109.229 0.3 . 1 . . . . . 24 GLY N . 51021 1 80 . 1 . 1 26 26 LYS C C 13 174.723 0.3 . 1 . . . . . 25 LYS C . 51021 1 81 . 1 . 1 26 26 LYS CA C 13 55.091 0.3 . 1 . . . . . 25 LYS CA . 51021 1 82 . 1 . 1 26 26 LYS CB C 13 35.201 0.3 . 1 . . . . . 25 LYS CB . 51021 1 83 . 1 . 1 26 26 LYS H H 1 7.956 0.02 . 1 . . . . . 25 LYS H . 51021 1 84 . 1 . 1 26 26 LYS N N 15 121.045 0.3 . 1 . . . . . 25 LYS N . 51021 1 85 . 1 . 1 27 27 SER C C 13 174.033 0.3 . 1 . . . . . 26 SER C . 51021 1 86 . 1 . 1 27 27 SER CA C 13 56.579 0.3 . 1 . . . . . 26 SER CA . 51021 1 87 . 1 . 1 27 27 SER CB C 13 66.462 0.3 . 1 . . . . . 26 SER CB . 51021 1 88 . 1 . 1 27 27 SER H H 1 7.852 0.02 . 1 . . . . . 26 SER H . 51021 1 89 . 1 . 1 27 27 SER N N 15 112.915 0.3 . 1 . . . . . 26 SER N . 51021 1 90 . 1 . 1 28 28 LEU C C 13 175.057 0.3 . 1 . . . . . 27 LEU C . 51021 1 91 . 1 . 1 28 28 LEU CA C 13 53.932 0.3 . 1 . . . . . 27 LEU CA . 51021 1 92 . 1 . 1 28 28 LEU CB C 13 48.179 0.3 . 1 . . . . . 27 LEU CB . 51021 1 93 . 1 . 1 28 28 LEU H H 1 9.074 0.02 . 1 . . . . . 27 LEU H . 51021 1 94 . 1 . 1 28 28 LEU N N 15 123.567 0.3 . 1 . . . . . 27 LEU N . 51021 1 95 . 1 . 1 29 29 GLN C C 13 172.605 0.3 . 1 . . . . . 28 GLN C . 51021 1 96 . 1 . 1 29 29 GLN CA C 13 54.454 0.3 . 1 . . . . . 28 GLN CA . 51021 1 97 . 1 . 1 29 29 GLN CB C 13 33.14 0.3 . 1 . . . . . 28 GLN CB . 51021 1 98 . 1 . 1 29 29 GLN H H 1 8.558 0.02 . 1 . . . . . 28 GLN H . 51021 1 99 . 1 . 1 29 29 GLN N N 15 114.875 0.3 . 1 . . . . . 28 GLN N . 51021 1 100 . 1 . 1 30 30 ASN C C 13 175.2 0.3 . 1 . . . . . 29 ASN C . 51021 1 101 . 1 . 1 30 30 ASN CA C 13 51.721 0.3 . 1 . . . . . 29 ASN CA . 51021 1 102 . 1 . 1 30 30 ASN CB C 13 38.537 0.3 . 1 . . . . . 29 ASN CB . 51021 1 103 . 1 . 1 30 30 ASN H H 1 8.918 0.02 . 1 . . . . . 29 ASN H . 51021 1 104 . 1 . 1 30 30 ASN N N 15 120.439 0.3 . 1 . . . . . 29 ASN N . 51021 1 105 . 1 . 1 31 31 GLU C C 13 176.483 0.3 . 1 . . . . . 30 GLU C . 51021 1 106 . 1 . 1 31 31 GLU CA C 13 58.805 0.3 . 1 . . . . . 30 GLU CA . 51021 1 107 . 1 . 1 31 31 GLU CB C 13 32.757 0.3 . 1 . . . . . 30 GLU CB . 51021 1 108 . 1 . 1 31 31 GLU H H 1 9.934 0.02 . 1 . . . . . 30 GLU H . 51021 1 109 . 1 . 1 31 31 GLU N N 15 116.766 0.3 . 1 . . . . . 30 GLU N . 51021 1 110 . 1 . 1 32 32 TYR C C 13 175.218 0.3 . 1 . . . . . 31 TYR C . 51021 1 111 . 1 . 1 32 32 TYR CA C 13 55.306 0.3 . 1 . . . . . 31 TYR CA . 51021 1 112 . 1 . 1 32 32 TYR CB C 13 41.758 0.3 . 1 . . . . . 31 TYR CB . 51021 1 113 . 1 . 1 32 32 TYR H H 1 7.742 0.02 . 1 . . . . . 31 TYR H . 51021 1 114 . 1 . 1 32 32 TYR N N 15 114.085 0.3 . 1 . . . . . 31 TYR N . 51021 1 115 . 1 . 1 33 33 PHE C C 13 173.656 0.3 . 1 . . . . . 32 PHE C . 51021 1 116 . 1 . 1 33 33 PHE CA C 13 57.1 0.3 . 1 . . . . . 32 PHE CA . 51021 1 117 . 1 . 1 33 33 PHE CB C 13 44.623 0.3 . 1 . . . . . 32 PHE CB . 51021 1 118 . 1 . 1 33 33 PHE H H 1 8.016 0.02 . 1 . . . . . 32 PHE H . 51021 1 119 . 1 . 1 33 33 PHE N N 15 115.505 0.3 . 1 . . . . . 32 PHE N . 51021 1 120 . 1 . 1 34 34 VAL C C 13 174.825 0.3 . 1 . . . . . 33 VAL C . 51021 1 121 . 1 . 1 34 34 VAL CA C 13 61.769 0.3 . 1 . . . . . 33 VAL CA . 51021 1 122 . 1 . 1 34 34 VAL CB C 13 34.485 0.3 . 1 . . . . . 33 VAL CB . 51021 1 123 . 1 . 1 34 34 VAL H H 1 9.108 0.02 . 1 . . . . . 33 VAL H . 51021 1 124 . 1 . 1 34 34 VAL N N 15 120.608 0.3 . 1 . . . . . 33 VAL N . 51021 1 125 . 1 . 1 35 35 VAL C C 13 174.377 0.3 . 1 . . . . . 34 VAL C . 51021 1 126 . 1 . 1 35 35 VAL CA C 13 59.649 0.3 . 1 . . . . . 34 VAL CA . 51021 1 127 . 1 . 1 35 35 VAL H H 1 9.193 0.02 . 1 . . . . . 34 VAL H . 51021 1 128 . 1 . 1 35 35 VAL N N 15 124.54 0.3 . 1 . . . . . 34 VAL N . 51021 1 129 . 1 . 1 36 36 LEU C C 13 176.939 0.3 . 1 . . . . . 35 LEU C . 51021 1 130 . 1 . 1 36 36 LEU CA C 13 52.355 0.3 . 1 . . . . . 35 LEU CA . 51021 1 131 . 1 . 1 36 36 LEU H H 1 9.16 0.02 . 1 . . . . . 35 LEU H . 51021 1 132 . 1 . 1 36 36 LEU N N 15 126.416 0.3 . 1 . . . . . 35 LEU N . 51021 1 133 . 1 . 1 37 37 PHE CA C 13 55.012 0.3 . 1 . . . . . 36 PHE CA . 51021 1 134 . 1 . 1 37 37 PHE CB C 13 41.74 0.3 . 1 . . . . . 36 PHE CB . 51021 1 135 . 1 . 1 37 37 PHE H H 1 8.47 0.02 . 1 . . . . . 36 PHE H . 51021 1 136 . 1 . 1 37 37 PHE N N 15 115.591 0.3 . 1 . . . . . 36 PHE N . 51021 1 137 . 1 . 1 38 38 ARG C C 13 174.96 0.3 . 1 . . . . . 37 ARG C . 51021 1 138 . 1 . 1 38 38 ARG H H 1 8.717 0.02 . 1 . . . . . 37 ARG H . 51021 1 139 . 1 . 1 38 38 ARG N N 15 118.278 0.3 . 1 . . . . . 37 ARG N . 51021 1 140 . 1 . 1 39 39 LYS C C 13 177.705 0.3 . 1 . . . . . 38 LYS C . 51021 1 141 . 1 . 1 39 39 LYS CA C 13 57.6 0.3 . 1 . . . . . 38 LYS CA . 51021 1 142 . 1 . 1 39 39 LYS CB C 13 30.039 0.3 . 1 . . . . . 38 LYS CB . 51021 1 143 . 1 . 1 39 39 LYS H H 1 9.305 0.02 . 1 . . . . . 38 LYS H . 51021 1 144 . 1 . 1 39 39 LYS N N 15 129.489 0.3 . 1 . . . . . 38 LYS N . 51021 1 145 . 1 . 1 40 40 ASN C C 13 176.8 0.3 . 1 . . . . . 39 ASN C . 51021 1 146 . 1 . 1 40 40 ASN CA C 13 51.923 0.3 . 1 . . . . . 39 ASN CA . 51021 1 147 . 1 . 1 40 40 ASN CB C 13 40.393 0.3 . 1 . . . . . 39 ASN CB . 51021 1 148 . 1 . 1 40 40 ASN H H 1 7.988 0.02 . 1 . . . . . 39 ASN H . 51021 1 149 . 1 . 1 40 40 ASN N N 15 120.069 0.3 . 1 . . . . . 39 ASN N . 51021 1 150 . 1 . 1 41 41 GLY C C 13 173.734 0.3 . 1 . . . . . 40 GLY C . 51021 1 151 . 1 . 1 41 41 GLY CA C 13 44.713 0.3 . 1 . . . . . 40 GLY CA . 51021 1 152 . 1 . 1 41 41 GLY H H 1 8.14 0.02 . 1 . . . . . 40 GLY H . 51021 1 153 . 1 . 1 41 41 GLY N N 15 109.13 0.3 . 1 . . . . . 40 GLY N . 51021 1 154 . 1 . 1 42 42 LEU C C 13 176.86 0.3 . 1 . . . . . 41 LEU C . 51021 1 155 . 1 . 1 42 42 LEU CA C 13 52.649 0.3 . 1 . . . . . 41 LEU CA . 51021 1 156 . 1 . 1 42 42 LEU CB C 13 42.782 0.3 . 1 . . . . . 41 LEU CB . 51021 1 157 . 1 . 1 42 42 LEU H H 1 8.448 0.02 . 1 . . . . . 41 LEU H . 51021 1 158 . 1 . 1 42 42 LEU N N 15 121.021 0.3 . 1 . . . . . 41 LEU N . 51021 1 159 . 1 . 1 43 43 ASP C C 13 174.229 0.3 . 1 . . . . . 42 ASP C . 51021 1 160 . 1 . 1 43 43 ASP CA C 13 53.161 0.3 . 1 . . . . . 42 ASP CA . 51021 1 161 . 1 . 1 43 43 ASP CB C 13 40.156 0.3 . 1 . . . . . 42 ASP CB . 51021 1 162 . 1 . 1 43 43 ASP H H 1 8.239 0.02 . 1 . . . . . 42 ASP H . 51021 1 163 . 1 . 1 43 43 ASP N N 15 116.812 0.3 . 1 . . . . . 42 ASP N . 51021 1 164 . 1 . 1 44 44 TYR C C 13 174.411 0.3 . 1 . . . . . 43 TYR C . 51021 1 165 . 1 . 1 44 44 TYR CA C 13 54.896 0.3 . 1 . . . . . 43 TYR CA . 51021 1 166 . 1 . 1 44 44 TYR CB C 13 39.959 0.3 . 1 . . . . . 43 TYR CB . 51021 1 167 . 1 . 1 44 44 TYR H H 1 6.944 0.02 . 1 . . . . . 43 TYR H . 51021 1 168 . 1 . 1 44 44 TYR N N 15 111.812 0.3 . 1 . . . . . 43 TYR N . 51021 1 169 . 1 . 1 45 45 SER C C 13 175.128 0.3 . 1 . . . . . 44 SER C . 51021 1 170 . 1 . 1 45 45 SER CA C 13 54.96 0.3 . 1 . . . . . 44 SER CA . 51021 1 171 . 1 . 1 45 45 SER CB C 13 65.197 0.3 . 1 . . . . . 44 SER CB . 51021 1 172 . 1 . 1 45 45 SER H H 1 9.556 0.02 . 1 . . . . . 44 SER H . 51021 1 173 . 1 . 1 45 45 SER N N 15 117.723 0.3 . 1 . . . . . 44 SER N . 51021 1 174 . 1 . 1 46 46 ARG CA C 13 54.44 0.3 . 1 . . . . . 45 ARG CA . 51021 1 175 . 1 . 1 46 46 ARG CB C 13 33.254 0.3 . 1 . . . . . 45 ARG CB . 51021 1 176 . 1 . 1 46 46 ARG H H 1 8.889 0.02 . 1 . . . . . 45 ARG H . 51021 1 177 . 1 . 1 46 46 ARG N N 15 120.436 0.3 . 1 . . . . . 45 ARG N . 51021 1 178 . 1 . 1 47 47 LEU H H 1 8.258 0.02 . 1 . . . . . 46 LEU H . 51021 1 179 . 1 . 1 47 47 LEU N N 15 122.257 0.3 . 1 . . . . . 46 LEU N . 51021 1 180 . 1 . 1 48 48 GLY C C 13 170.589 0.3 . 1 . . . . . 47 GLY C . 51021 1 181 . 1 . 1 49 49 ILE C C 13 174.591 0.3 . 1 . . . . . 48 ILE C . 51021 1 182 . 1 . 1 49 49 ILE CA C 13 59.825 0.3 . 1 . . . . . 48 ILE CA . 51021 1 183 . 1 . 1 49 49 ILE CB C 13 41.227 0.3 . 1 . . . . . 48 ILE CB . 51021 1 184 . 1 . 1 49 49 ILE H H 1 8.592 0.02 . 1 . . . . . 48 ILE H . 51021 1 185 . 1 . 1 49 49 ILE N N 15 122.07 0.3 . 1 . . . . . 48 ILE N . 51021 1 186 . 1 . 1 50 50 VAL C C 13 173.975 0.3 . 1 . . . . . 49 VAL C . 51021 1 187 . 1 . 1 50 50 VAL H H 1 8.308 0.02 . 1 . . . . . 49 VAL H . 51021 1 188 . 1 . 1 50 50 VAL N N 15 129.493 0.3 . 1 . . . . . 49 VAL N . 51021 1 189 . 1 . 1 51 51 VAL C C 13 174.573 0.3 . 1 . . . . . 50 VAL C . 51021 1 190 . 1 . 1 51 51 VAL CA C 13 59.995 0.3 . 1 . . . . . 50 VAL CA . 51021 1 191 . 1 . 1 51 51 VAL CB C 13 34.699 0.3 . 1 . . . . . 50 VAL CB . 51021 1 192 . 1 . 1 51 51 VAL H H 1 8.369 0.02 . 1 . . . . . 50 VAL H . 51021 1 193 . 1 . 1 51 51 VAL N N 15 125.143 0.3 . 1 . . . . . 50 VAL N . 51021 1 194 . 1 . 1 52 52 LYS C C 13 172.504 0.3 . 1 . . . . . 51 LYS C . 51021 1 195 . 1 . 1 52 52 LYS CA C 13 61.455 0.3 . 1 . . . . . 51 LYS CA . 51021 1 196 . 1 . 1 52 52 LYS H H 1 8.562 0.02 . 1 . . . . . 51 LYS H . 51021 1 197 . 1 . 1 52 52 LYS N N 15 126.354 0.3 . 1 . . . . . 51 LYS N . 51021 1 198 . 1 . 1 53 53 ARG C C 13 178.139 0.3 . 1 . . . . . 52 ARG C . 51021 1 199 . 1 . 1 53 53 ARG CA C 13 60.971 0.3 . 1 . . . . . 52 ARG CA . 51021 1 200 . 1 . 1 53 53 ARG CB C 13 27.436 0.3 . 1 . . . . . 52 ARG CB . 51021 1 201 . 1 . 1 53 53 ARG H H 1 8.611 0.02 . 1 . . . . . 52 ARG H . 51021 1 202 . 1 . 1 53 53 ARG N N 15 125.081 0.3 . 1 . . . . . 52 ARG N . 51021 1 203 . 1 . 1 54 54 LYS C C 13 176.416 0.3 . 1 . . . . . 53 LYS C . 51021 1 204 . 1 . 1 54 54 LYS CA C 13 56.313 0.3 . 1 . . . . . 53 LYS CA . 51021 1 205 . 1 . 1 54 54 LYS H H 1 8.064 0.02 . 1 . . . . . 53 LYS H . 51021 1 206 . 1 . 1 54 54 LYS N N 15 113.364 0.3 . 1 . . . . . 53 LYS N . 51021 1 207 . 1 . 1 55 55 PHE C C 13 175.614 0.3 . 1 . . . . . 54 PHE C . 51021 1 208 . 1 . 1 55 55 PHE CA C 13 60.886 0.3 . 1 . . . . . 54 PHE CA . 51021 1 209 . 1 . 1 55 55 PHE H H 1 8.142 0.02 . 1 . . . . . 54 PHE H . 51021 1 210 . 1 . 1 55 55 PHE N N 15 122.07 0.3 . 1 . . . . . 54 PHE N . 51021 1 211 . 1 . 1 56 56 GLY C C 13 171.49 0.3 . 1 . . . . . 55 GLY C . 51021 1 212 . 1 . 1 56 56 GLY CA C 13 44.083 0.3 . 1 . . . . . 55 GLY CA . 51021 1 213 . 1 . 1 56 56 GLY H H 1 7.453 0.02 . 1 . . . . . 55 GLY H . 51021 1 214 . 1 . 1 56 56 GLY N N 15 102.307 0.3 . 1 . . . . . 55 GLY N . 51021 1 215 . 1 . 1 57 57 LYS CA C 13 56.18 0.3 . 1 . . . . . 56 LYS CA . 51021 1 216 . 1 . 1 57 57 LYS CB C 13 32.885 0.3 . 1 . . . . . 56 LYS CB . 51021 1 217 . 1 . 1 57 57 LYS H H 1 8.513 0.02 . 1 . . . . . 56 LYS H . 51021 1 218 . 1 . 1 57 57 LYS N N 15 117.89 0.3 . 1 . . . . . 56 LYS N . 51021 1 219 . 1 . 1 58 58 ALA H H 1 8.247 0.02 . 1 . . . . . 57 ALA H . 51021 1 220 . 1 . 1 58 58 ALA N N 15 122.3 0.3 . 1 . . . . . 57 ALA N . 51021 1 221 . 1 . 1 59 59 THR C C 13 177.297 0.3 . 1 . . . . . 58 THR C . 51021 1 222 . 1 . 1 59 59 THR CA C 13 64.728 0.3 . 1 . . . . . 58 THR CA . 51021 1 223 . 1 . 1 59 59 THR CB C 13 66.618 0.3 . 1 . . . . . 58 THR CB . 51021 1 224 . 1 . 1 60 60 ARG C C 13 177.887 0.3 . 1 . . . . . 59 ARG C . 51021 1 225 . 1 . 1 60 60 ARG CA C 13 58.703 0.3 . 1 . . . . . 59 ARG CA . 51021 1 226 . 1 . 1 60 60 ARG CB C 13 30.895 0.3 . 1 . . . . . 59 ARG CB . 51021 1 227 . 1 . 1 60 60 ARG H H 1 7.194 0.02 . 1 . . . . . 59 ARG H . 51021 1 228 . 1 . 1 60 60 ARG N N 15 122.585 0.3 . 1 . . . . . 59 ARG N . 51021 1 229 . 1 . 1 61 61 ARG C C 13 178.143 0.3 . 1 . . . . . 60 ARG C . 51021 1 230 . 1 . 1 61 61 ARG CA C 13 60.145 0.3 . 1 . . . . . 60 ARG CA . 51021 1 231 . 1 . 1 61 61 ARG CB C 13 30.107 0.3 . 1 . . . . . 60 ARG CB . 51021 1 232 . 1 . 1 61 61 ARG H H 1 7.901 0.02 . 1 . . . . . 60 ARG H . 51021 1 233 . 1 . 1 61 61 ARG N N 15 117.108 0.3 . 1 . . . . . 60 ARG N . 51021 1 234 . 1 . 1 62 62 ASN C C 13 177.676 0.3 . 1 . . . . . 61 ASN C . 51021 1 235 . 1 . 1 62 62 ASN CA C 13 55.482 0.3 . 1 . . . . . 61 ASN CA . 51021 1 236 . 1 . 1 62 62 ASN CB C 13 37.509 0.3 . 1 . . . . . 61 ASN CB . 51021 1 237 . 1 . 1 62 62 ASN H H 1 8.683 0.02 . 1 . . . . . 61 ASN H . 51021 1 238 . 1 . 1 62 62 ASN N N 15 115.535 0.3 . 1 . . . . . 61 ASN N . 51021 1 239 . 1 . 1 63 63 LYS C C 13 176.865 0.3 . 1 . . . . . 62 LYS C . 51021 1 240 . 1 . 1 63 63 LYS CA C 13 59.421 0.3 . 1 . . . . . 62 LYS CA . 51021 1 241 . 1 . 1 63 63 LYS CB C 13 31.883 0.3 . 1 . . . . . 62 LYS CB . 51021 1 242 . 1 . 1 63 63 LYS H H 1 7.516 0.02 . 1 . . . . . 62 LYS H . 51021 1 243 . 1 . 1 63 63 LYS N N 15 122.687 0.3 . 1 . . . . . 62 LYS N . 51021 1 244 . 1 . 1 64 64 LEU C C 13 178.957 0.3 . 1 . . . . . 63 LEU C . 51021 1 245 . 1 . 1 64 64 LEU CA C 13 57.607 0.3 . 1 . . . . . 63 LEU CA . 51021 1 246 . 1 . 1 64 64 LEU H H 1 7.59 0.02 . 1 . . . . . 63 LEU H . 51021 1 247 . 1 . 1 64 64 LEU N N 15 117.012 0.3 . 1 . . . . . 63 LEU N . 51021 1 248 . 1 . 1 65 65 LYS C C 13 177.833 0.3 . 1 . . . . . 64 LYS C . 51021 1 249 . 1 . 1 65 65 LYS CA C 13 60.849 0.3 . 1 . . . . . 64 LYS CA . 51021 1 250 . 1 . 1 65 65 LYS H H 1 8.031 0.02 . 1 . . . . . 64 LYS H . 51021 1 251 . 1 . 1 65 65 LYS N N 15 117.226 0.3 . 1 . . . . . 64 LYS N . 51021 1 252 . 1 . 1 66 66 ARG C C 13 179.487 0.3 . 1 . . . . . 65 ARG C . 51021 1 253 . 1 . 1 66 66 ARG CA C 13 59.544 0.3 . 1 . . . . . 65 ARG CA . 51021 1 254 . 1 . 1 66 66 ARG CB C 13 29.849 0.3 . 1 . . . . . 65 ARG CB . 51021 1 255 . 1 . 1 66 66 ARG H H 1 8.006 0.02 . 1 . . . . . 65 ARG H . 51021 1 256 . 1 . 1 66 66 ARG N N 15 118.516 0.3 . 1 . . . . . 65 ARG N . 51021 1 257 . 1 . 1 67 67 TRP C C 13 178.567 0.3 . 1 . . . . . 66 TRP C . 51021 1 258 . 1 . 1 67 67 TRP CA C 13 58.867 0.3 . 1 . . . . . 66 TRP CA . 51021 1 259 . 1 . 1 67 67 TRP H H 1 8.676 0.02 . 1 . . . . . 66 TRP H . 51021 1 260 . 1 . 1 67 67 TRP N N 15 120.037 0.3 . 1 . . . . . 66 TRP N . 51021 1 261 . 1 . 1 68 68 VAL C C 13 176.406 0.3 . 1 . . . . . 67 VAL C . 51021 1 262 . 1 . 1 68 68 VAL CA C 13 66.879 0.3 . 1 . . . . . 67 VAL CA . 51021 1 263 . 1 . 1 68 68 VAL CB C 13 36.542 0.3 . 1 . . . . . 67 VAL CB . 51021 1 264 . 1 . 1 68 68 VAL H H 1 8.718 0.02 . 1 . . . . . 67 VAL H . 51021 1 265 . 1 . 1 68 68 VAL N N 15 117.658 0.3 . 1 . . . . . 67 VAL N . 51021 1 266 . 1 . 1 69 69 ARG C C 13 171.292 0.3 . 1 . . . . . 68 ARG C . 51021 1 267 . 1 . 1 69 69 ARG CA C 13 60.113 0.3 . 1 . . . . . 68 ARG CA . 51021 1 268 . 1 . 1 69 69 ARG CB C 13 29.07 0.3 . 1 . . . . . 68 ARG CB . 51021 1 269 . 1 . 1 69 69 ARG H H 1 8.406 0.02 . 1 . . . . . 68 ARG H . 51021 1 270 . 1 . 1 69 69 ARG N N 15 118.748 0.3 . 1 . . . . . 68 ARG N . 51021 1 271 . 1 . 1 70 70 GLU C C 13 178.841 0.3 . 1 . . . . . 69 GLU C . 51021 1 272 . 1 . 1 70 70 GLU CA C 13 59.032 0.3 . 1 . . . . . 69 GLU CA . 51021 1 273 . 1 . 1 70 70 GLU CB C 13 29.094 0.3 . 1 . . . . . 69 GLU CB . 51021 1 274 . 1 . 1 70 70 GLU H H 1 8.344 0.02 . 1 . . . . . 69 GLU H . 51021 1 275 . 1 . 1 70 70 GLU N N 15 119.804 0.3 . 1 . . . . . 69 GLU N . 51021 1 276 . 1 . 1 71 71 ILE C C 13 178.719 0.3 . 1 . . . . . 70 ILE C . 51021 1 277 . 1 . 1 71 71 ILE CA C 13 65.211 0.3 . 1 . . . . . 70 ILE CA . 51021 1 278 . 1 . 1 71 71 ILE CB C 13 37.498 0.3 . 1 . . . . . 70 ILE CB . 51021 1 279 . 1 . 1 71 71 ILE H H 1 8.629 0.02 . 1 . . . . . 70 ILE H . 51021 1 280 . 1 . 1 71 71 ILE N N 15 120.397 0.3 . 1 . . . . . 70 ILE N . 51021 1 281 . 1 . 1 72 72 PHE C C 13 175.893 0.3 . 1 . . . . . 71 PHE C . 51021 1 282 . 1 . 1 72 72 PHE CA C 13 60.848 0.3 . 1 . . . . . 71 PHE CA . 51021 1 283 . 1 . 1 72 72 PHE CB C 13 40.125 0.3 . 1 . . . . . 71 PHE CB . 51021 1 284 . 1 . 1 72 72 PHE H H 1 8.312 0.02 . 1 . . . . . 71 PHE H . 51021 1 285 . 1 . 1 72 72 PHE N N 15 119.694 0.3 . 1 . . . . . 71 PHE N . 51021 1 286 . 1 . 1 73 73 ARG C C 13 179.174 0.3 . 1 . . . . . 72 ARG C . 51021 1 287 . 1 . 1 73 73 ARG CA C 13 59.275 0.3 . 1 . . . . . 72 ARG CA . 51021 1 288 . 1 . 1 73 73 ARG CB C 13 29.183 0.3 . 1 . . . . . 72 ARG CB . 51021 1 289 . 1 . 1 73 73 ARG H H 1 8.444 0.02 . 1 . . . . . 72 ARG H . 51021 1 290 . 1 . 1 73 73 ARG N N 15 116.172 0.3 . 1 . . . . . 72 ARG N . 51021 1 291 . 1 . 1 74 74 ARG C C 13 177.282 0.3 . 1 . . . . . 73 ARG C . 51021 1 292 . 1 . 1 74 74 ARG CA C 13 57.35 0.3 . 1 . . . . . 73 ARG CA . 51021 1 293 . 1 . 1 74 74 ARG CB C 13 30.971 0.3 . 1 . . . . . 73 ARG CB . 51021 1 294 . 1 . 1 74 74 ARG H H 1 8.215 0.02 . 1 . . . . . 73 ARG H . 51021 1 295 . 1 . 1 74 74 ARG N N 15 114.527 0.3 . 1 . . . . . 73 ARG N . 51021 1 296 . 1 . 1 75 75 ASN C C 13 174.499 0.3 . 1 . . . . . 74 ASN C . 51021 1 297 . 1 . 1 75 75 ASN CA C 13 52.857 0.3 . 1 . . . . . 74 ASN CA . 51021 1 298 . 1 . 1 75 75 ASN CB C 13 39.868 0.3 . 1 . . . . . 74 ASN CB . 51021 1 299 . 1 . 1 75 75 ASN H H 1 7.311 0.02 . 1 . . . . . 74 ASN H . 51021 1 300 . 1 . 1 75 75 ASN N N 15 114.529 0.3 . 1 . . . . . 74 ASN N . 51021 1 301 . 1 . 1 76 76 LYS C C 13 177.807 0.3 . 1 . . . . . 75 LYS C . 51021 1 302 . 1 . 1 76 76 LYS CA C 13 59.327 0.3 . 1 . . . . . 75 LYS CA . 51021 1 303 . 1 . 1 76 76 LYS CB C 13 31.994 0.3 . 1 . . . . . 75 LYS CB . 51021 1 304 . 1 . 1 76 76 LYS H H 1 7.219 0.02 . 1 . . . . . 75 LYS H . 51021 1 305 . 1 . 1 76 76 LYS N N 15 119.975 0.3 . 1 . . . . . 75 LYS N . 51021 1 306 . 1 . 1 77 77 GLY C C 13 175.351 0.3 . 1 . . . . . 76 GLY C . 51021 1 307 . 1 . 1 77 77 GLY CA C 13 46.021 0.3 . 1 . . . . . 76 GLY CA . 51021 1 308 . 1 . 1 77 77 GLY H H 1 8.608 0.02 . 1 . . . . . 76 GLY H . 51021 1 309 . 1 . 1 77 77 GLY N N 15 104.951 0.3 . 1 . . . . . 76 GLY N . 51021 1 310 . 1 . 1 78 78 VAL C C 13 174.948 0.3 . 1 . . . . . 77 VAL C . 51021 1 311 . 1 . 1 78 78 VAL CA C 13 60.561 0.3 . 1 . . . . . 77 VAL CA . 51021 1 312 . 1 . 1 78 78 VAL CB C 13 32.346 0.3 . 1 . . . . . 77 VAL CB . 51021 1 313 . 1 . 1 78 78 VAL H H 1 7.451 0.02 . 1 . . . . . 77 VAL H . 51021 1 314 . 1 . 1 78 78 VAL N N 15 112.658 0.3 . 1 . . . . . 77 VAL N . 51021 1 315 . 1 . 1 79 79 ILE CA C 13 58.374 0.3 . 1 . . . . . 78 ILE CA . 51021 1 316 . 1 . 1 79 79 ILE CB C 13 39.389 0.3 . 1 . . . . . 78 ILE CB . 51021 1 317 . 1 . 1 79 79 ILE H H 1 7.036 0.02 . 1 . . . . . 78 ILE H . 51021 1 318 . 1 . 1 79 79 ILE N N 15 123.571 0.3 . 1 . . . . . 78 ILE N . 51021 1 319 . 1 . 1 80 80 PRO C C 13 176.218 0.3 . 1 . . . . . 79 PRO C . 51021 1 320 . 1 . 1 80 80 PRO CA C 13 63.377 0.3 . 1 . . . . . 79 PRO CA . 51021 1 321 . 1 . 1 80 80 PRO CB C 13 32.678 0.3 . 1 . . . . . 79 PRO CB . 51021 1 322 . 1 . 1 81 81 LYS C C 13 176.302 0.3 . 1 . . . . . 80 LYS C . 51021 1 323 . 1 . 1 81 81 LYS CA C 13 56.52 0.3 . 1 . . . . . 80 LYS CA . 51021 1 324 . 1 . 1 81 81 LYS CB C 13 34.16 0.3 . 1 . . . . . 80 LYS CB . 51021 1 325 . 1 . 1 81 81 LYS H H 1 8.538 0.02 . 1 . . . . . 80 LYS H . 51021 1 326 . 1 . 1 81 81 LYS N N 15 122.704 0.3 . 1 . . . . . 80 LYS N . 51021 1 327 . 1 . 1 82 82 GLY C C 13 174.604 0.3 . 1 . . . . . 81 GLY C . 51021 1 328 . 1 . 1 82 82 GLY CA C 13 46.184 0.3 . 1 . . . . . 81 GLY CA . 51021 1 329 . 1 . 1 82 82 GLY H H 1 6.241 0.02 . 1 . . . . . 81 GLY H . 51021 1 330 . 1 . 1 82 82 GLY N N 15 106.166 0.3 . 1 . . . . . 81 GLY N . 51021 1 331 . 1 . 1 83 83 PHE C C 13 175.105 0.3 . 1 . . . . . 82 PHE C . 51021 1 332 . 1 . 1 83 83 PHE CA C 13 56.846 0.3 . 1 . . . . . 82 PHE CA . 51021 1 333 . 1 . 1 83 83 PHE CB C 13 42.539 0.3 . 1 . . . . . 82 PHE CB . 51021 1 334 . 1 . 1 83 83 PHE H H 1 8.591 0.02 . 1 . . . . . 82 PHE H . 51021 1 335 . 1 . 1 83 83 PHE N N 15 118.251 0.3 . 1 . . . . . 82 PHE N . 51021 1 336 . 1 . 1 84 84 ASP C C 13 175.27 0.3 . 1 . . . . . 83 ASP C . 51021 1 337 . 1 . 1 84 84 ASP CA C 13 53.882 0.3 . 1 . . . . . 83 ASP CA . 51021 1 338 . 1 . 1 84 84 ASP CB C 13 42.047 0.3 . 1 . . . . . 83 ASP CB . 51021 1 339 . 1 . 1 84 84 ASP H H 1 9.225 0.02 . 1 . . . . . 83 ASP H . 51021 1 340 . 1 . 1 84 84 ASP N N 15 123.185 0.3 . 1 . . . . . 83 ASP N . 51021 1 341 . 1 . 1 85 85 ILE C C 13 174.208 0.3 . 1 . . . . . 84 ILE C . 51021 1 342 . 1 . 1 85 85 ILE CA C 13 60.205 0.3 . 1 . . . . . 84 ILE CA . 51021 1 343 . 1 . 1 85 85 ILE H H 1 8.905 0.02 . 1 . . . . . 84 ILE H . 51021 1 344 . 1 . 1 85 85 ILE N N 15 123.954 0.3 . 1 . . . . . 84 ILE N . 51021 1 345 . 1 . 1 86 86 VAL C C 13 175.04 0.3 . 1 . . . . . 85 VAL C . 51021 1 346 . 1 . 1 86 86 VAL CA C 13 57.711 0.3 . 1 . . . . . 85 VAL CA . 51021 1 347 . 1 . 1 86 86 VAL H H 1 9.239 0.02 . 1 . . . . . 85 VAL H . 51021 1 348 . 1 . 1 86 86 VAL N N 15 126.837 0.3 . 1 . . . . . 85 VAL N . 51021 1 349 . 1 . 1 87 87 VAL C C 13 174.45 0.3 . 1 . . . . . 86 VAL C . 51021 1 350 . 1 . 1 87 87 VAL CA C 13 61.294 0.3 . 1 . . . . . 86 VAL CA . 51021 1 351 . 1 . 1 87 87 VAL H H 1 8.643 0.02 . 1 . . . . . 86 VAL H . 51021 1 352 . 1 . 1 87 87 VAL N N 15 127.348 0.3 . 1 . . . . . 86 VAL N . 51021 1 353 . 1 . 1 88 88 ILE CA C 13 57.67 0.3 . 1 . . . . . 87 ILE CA . 51021 1 354 . 1 . 1 88 88 ILE CB C 13 41.759 0.3 . 1 . . . . . 87 ILE CB . 51021 1 355 . 1 . 1 88 88 ILE H H 1 9.25 0.02 . 1 . . . . . 87 ILE H . 51021 1 356 . 1 . 1 88 88 ILE N N 15 127.365 0.3 . 1 . . . . . 87 ILE N . 51021 1 357 . 1 . 1 89 89 PRO C C 13 176.115 0.3 . 1 . . . . . 88 PRO C . 51021 1 358 . 1 . 1 89 89 PRO CA C 13 61.746 0.3 . 1 . . . . . 88 PRO CA . 51021 1 359 . 1 . 1 90 90 ARG CA C 13 55.359 0.3 . 1 . . . . . 89 ARG CA . 51021 1 360 . 1 . 1 90 90 ARG CB C 13 32.449 0.3 . 1 . . . . . 89 ARG CB . 51021 1 361 . 1 . 1 90 90 ARG H H 1 8.024 0.02 . 1 . . . . . 89 ARG H . 51021 1 362 . 1 . 1 90 90 ARG N N 15 119.957 0.3 . 1 . . . . . 89 ARG N . 51021 1 363 . 1 . 1 91 91 LYS C C 13 178.746 0.3 . 1 . . . . . 90 LYS C . 51021 1 364 . 1 . 1 91 91 LYS CA C 13 56.985 0.3 . 1 . . . . . 90 LYS CA . 51021 1 365 . 1 . 1 92 92 LYS C C 13 178.452 0.3 . 1 . . . . . 91 LYS C . 51021 1 366 . 1 . 1 92 92 LYS CA C 13 59.007 0.3 . 1 . . . . . 91 LYS CA . 51021 1 367 . 1 . 1 92 92 LYS CB C 13 29.742 0.3 . 1 . . . . . 91 LYS CB . 51021 1 368 . 1 . 1 92 92 LYS H H 1 8.68 0.02 . 1 . . . . . 91 LYS H . 51021 1 369 . 1 . 1 92 92 LYS N N 15 118.79 0.3 . 1 . . . . . 91 LYS N . 51021 1 370 . 1 . 1 93 93 LEU C C 13 177.585 0.3 . 1 . . . . . 92 LEU C . 51021 1 371 . 1 . 1 93 93 LEU CA C 13 56.871 0.3 . 1 . . . . . 92 LEU CA . 51021 1 372 . 1 . 1 93 93 LEU CB C 13 40.374 0.3 . 1 . . . . . 92 LEU CB . 51021 1 373 . 1 . 1 93 93 LEU H H 1 7.045 0.02 . 1 . . . . . 92 LEU H . 51021 1 374 . 1 . 1 93 93 LEU N N 15 114.745 0.3 . 1 . . . . . 92 LEU N . 51021 1 375 . 1 . 1 94 94 SER C C 13 177.769 0.3 . 1 . . . . . 93 SER C . 51021 1 376 . 1 . 1 94 94 SER CA C 13 60.53 0.3 . 1 . . . . . 93 SER CA . 51021 1 377 . 1 . 1 94 94 SER CB C 13 62.306 0.3 . 1 . . . . . 93 SER CB . 51021 1 378 . 1 . 1 94 94 SER H H 1 7.192 0.02 . 1 . . . . . 93 SER H . 51021 1 379 . 1 . 1 94 94 SER N N 15 111.163 0.3 . 1 . . . . . 93 SER N . 51021 1 380 . 1 . 1 95 95 GLU C C 13 178.717 0.3 . 1 . . . . . 94 GLU C . 51021 1 381 . 1 . 1 95 95 GLU CA C 13 58.521 0.3 . 1 . . . . . 94 GLU CA . 51021 1 382 . 1 . 1 95 95 GLU CB C 13 30.018 0.3 . 1 . . . . . 94 GLU CB . 51021 1 383 . 1 . 1 95 95 GLU H H 1 8.246 0.02 . 1 . . . . . 94 GLU H . 51021 1 384 . 1 . 1 95 95 GLU N N 15 118.54 0.3 . 1 . . . . . 94 GLU N . 51021 1 385 . 1 . 1 96 96 GLU C C 13 177.677 0.3 . 1 . . . . . 95 GLU C . 51021 1 386 . 1 . 1 96 96 GLU CA C 13 55.706 0.3 . 1 . . . . . 95 GLU CA . 51021 1 387 . 1 . 1 96 96 GLU CB C 13 30.018 0.3 . 1 . . . . . 95 GLU CB . 51021 1 388 . 1 . 1 96 96 GLU H H 1 7.658 0.02 . 1 . . . . . 95 GLU H . 51021 1 389 . 1 . 1 96 96 GLU N N 15 115.554 0.3 . 1 . . . . . 95 GLU N . 51021 1 390 . 1 . 1 97 97 PHE C C 13 176.309 0.3 . 1 . . . . . 96 PHE C . 51021 1 391 . 1 . 1 97 97 PHE CA C 13 61.98 0.3 . 1 . . . . . 96 PHE CA . 51021 1 392 . 1 . 1 97 97 PHE CB C 13 39.406 0.3 . 1 . . . . . 96 PHE CB . 51021 1 393 . 1 . 1 97 97 PHE H H 1 7.502 0.02 . 1 . . . . . 96 PHE H . 51021 1 394 . 1 . 1 97 97 PHE N N 15 120.68 0.3 . 1 . . . . . 96 PHE N . 51021 1 395 . 1 . 1 98 98 GLU C C 13 177.061 0.3 . 1 . . . . . 97 GLU C . 51021 1 396 . 1 . 1 98 98 GLU CA C 13 58.042 0.3 . 1 . . . . . 97 GLU CA . 51021 1 397 . 1 . 1 98 98 GLU CB C 13 29.155 0.3 . 1 . . . . . 97 GLU CB . 51021 1 398 . 1 . 1 98 98 GLU H H 1 8.483 0.02 . 1 . . . . . 97 GLU H . 51021 1 399 . 1 . 1 98 98 GLU N N 15 113.164 0.3 . 1 . . . . . 97 GLU N . 51021 1 400 . 1 . 1 99 99 ARG C C 13 176.225 0.3 . 1 . . . . . 98 ARG C . 51021 1 401 . 1 . 1 99 99 ARG CA C 13 55.248 0.3 . 1 . . . . . 98 ARG CA . 51021 1 402 . 1 . 1 99 99 ARG CB C 13 31.303 0.3 . 1 . . . . . 98 ARG CB . 51021 1 403 . 1 . 1 99 99 ARG H H 1 8.157 0.02 . 1 . . . . . 98 ARG H . 51021 1 404 . 1 . 1 99 99 ARG N N 15 116.038 0.3 . 1 . . . . . 98 ARG N . 51021 1 405 . 1 . 1 100 100 VAL C C 13 173.483 0.3 . 1 . . . . . 99 VAL C . 51021 1 406 . 1 . 1 100 100 VAL CA C 13 60.781 0.3 . 1 . . . . . 99 VAL CA . 51021 1 407 . 1 . 1 100 100 VAL CB C 13 33.184 0.3 . 1 . . . . . 99 VAL CB . 51021 1 408 . 1 . 1 100 100 VAL H H 1 7.308 0.02 . 1 . . . . . 99 VAL H . 51021 1 409 . 1 . 1 100 100 VAL N N 15 117.466 0.3 . 1 . . . . . 99 VAL N . 51021 1 410 . 1 . 1 101 101 ASP C C 13 175.624 0.3 . 1 . . . . . 100 ASP C . 51021 1 411 . 1 . 1 101 101 ASP CA C 13 51.695 0.3 . 1 . . . . . 100 ASP CA . 51021 1 412 . 1 . 1 101 101 ASP CB C 13 43.223 0.3 . 1 . . . . . 100 ASP CB . 51021 1 413 . 1 . 1 101 101 ASP H H 1 7.782 0.02 . 1 . . . . . 100 ASP H . 51021 1 414 . 1 . 1 101 101 ASP N N 15 120.873 0.3 . 1 . . . . . 100 ASP N . 51021 1 415 . 1 . 1 102 102 PHE C C 13 175.742 0.3 . 1 . . . . . 101 PHE C . 51021 1 416 . 1 . 1 102 102 PHE CA C 13 60.525 0.3 . 1 . . . . . 101 PHE CA . 51021 1 417 . 1 . 1 102 102 PHE CB C 13 39.18 0.3 . 1 . . . . . 101 PHE CB . 51021 1 418 . 1 . 1 102 102 PHE H H 1 8.362 0.02 . 1 . . . . . 101 PHE H . 51021 1 419 . 1 . 1 102 102 PHE N N 15 121.195 0.3 . 1 . . . . . 101 PHE N . 51021 1 420 . 1 . 1 103 103 TRP C C 13 178.716 0.3 . 1 . . . . . 102 TRP C . 51021 1 421 . 1 . 1 103 103 TRP CA C 13 59.551 0.3 . 1 . . . . . 102 TRP CA . 51021 1 422 . 1 . 1 103 103 TRP CB C 13 28.205 0.3 . 1 . . . . . 102 TRP CB . 51021 1 423 . 1 . 1 103 103 TRP H H 1 7.397 0.02 . 1 . . . . . 102 TRP H . 51021 1 424 . 1 . 1 103 103 TRP N N 15 117.015 0.3 . 1 . . . . . 102 TRP N . 51021 1 425 . 1 . 1 104 104 THR C C 13 176.118 0.3 . 1 . . . . . 103 THR C . 51021 1 426 . 1 . 1 104 104 THR CA C 13 66.611 0.3 . 1 . . . . . 103 THR CA . 51021 1 427 . 1 . 1 104 104 THR CB C 13 68.024 0.3 . 1 . . . . . 103 THR CB . 51021 1 428 . 1 . 1 104 104 THR H H 1 8.082 0.02 . 1 . . . . . 103 THR H . 51021 1 429 . 1 . 1 104 104 THR N N 15 118.233 0.3 . 1 . . . . . 103 THR N . 51021 1 430 . 1 . 1 105 105 VAL C C 13 176.408 0.3 . 1 . . . . . 104 VAL C . 51021 1 431 . 1 . 1 105 105 VAL CA C 13 67.919 0.3 . 1 . . . . . 104 VAL CA . 51021 1 432 . 1 . 1 105 105 VAL CB C 13 30.565 0.3 . 1 . . . . . 104 VAL CB . 51021 1 433 . 1 . 1 105 105 VAL H H 1 7.444 0.02 . 1 . . . . . 104 VAL H . 51021 1 434 . 1 . 1 105 105 VAL N N 15 121.628 0.3 . 1 . . . . . 104 VAL N . 51021 1 435 . 1 . 1 106 106 ARG C C 13 177.039 0.3 . 1 . . . . . 105 ARG C . 51021 1 436 . 1 . 1 106 106 ARG CA C 13 59.549 0.3 . 1 . . . . . 105 ARG CA . 51021 1 437 . 1 . 1 106 106 ARG CB C 13 29.068 0.3 . 1 . . . . . 105 ARG CB . 51021 1 438 . 1 . 1 106 106 ARG H H 1 8.393 0.02 . 1 . . . . . 105 ARG H . 51021 1 439 . 1 . 1 106 106 ARG N N 15 118.684 0.3 . 1 . . . . . 105 ARG N . 51021 1 440 . 1 . 1 107 107 GLU C C 13 178.998 0.3 . 1 . . . . . 106 GLU C . 51021 1 441 . 1 . 1 107 107 GLU CA C 13 59.198 0.3 . 1 . . . . . 106 GLU CA . 51021 1 442 . 1 . 1 107 107 GLU CB C 13 29.516 0.3 . 1 . . . . . 106 GLU CB . 51021 1 443 . 1 . 1 107 107 GLU H H 1 7.873 0.02 . 1 . . . . . 106 GLU H . 51021 1 444 . 1 . 1 107 107 GLU N N 15 118.998 0.3 . 1 . . . . . 106 GLU N . 51021 1 445 . 1 . 1 108 108 LYS C C 13 178.589 0.3 . 1 . . . . . 107 LYS C . 51021 1 446 . 1 . 1 108 108 LYS CA C 13 57.562 0.3 . 1 . . . . . 107 LYS CA . 51021 1 447 . 1 . 1 108 108 LYS CB C 13 32.084 0.3 . 1 . . . . . 107 LYS CB . 51021 1 448 . 1 . 1 108 108 LYS H H 1 8.039 0.02 . 1 . . . . . 107 LYS H . 51021 1 449 . 1 . 1 108 108 LYS N N 15 115.754 0.3 . 1 . . . . . 107 LYS N . 51021 1 450 . 1 . 1 109 109 LEU C C 13 179.304 0.3 . 1 . . . . . 108 LEU C . 51021 1 451 . 1 . 1 109 109 LEU CA C 13 56.783 0.3 . 1 . . . . . 108 LEU CA . 51021 1 452 . 1 . 1 109 109 LEU CB C 13 41.273 0.3 . 1 . . . . . 108 LEU CB . 51021 1 453 . 1 . 1 109 109 LEU H H 1 8.426 0.02 . 1 . . . . . 108 LEU H . 51021 1 454 . 1 . 1 109 109 LEU N N 15 118.202 0.3 . 1 . . . . . 108 LEU N . 51021 1 455 . 1 . 1 110 110 LEU C C 13 178.243 0.3 . 1 . . . . . 109 LEU C . 51021 1 456 . 1 . 1 110 110 LEU CA C 13 58 0.3 . 1 . . . . . 109 LEU CA . 51021 1 457 . 1 . 1 110 110 LEU CB C 13 40.969 0.3 . 1 . . . . . 109 LEU CB . 51021 1 458 . 1 . 1 110 110 LEU H H 1 8.897 0.02 . 1 . . . . . 109 LEU H . 51021 1 459 . 1 . 1 110 110 LEU N N 15 119.641 0.3 . 1 . . . . . 109 LEU N . 51021 1 460 . 1 . 1 111 111 ASN C C 13 177.017 0.3 . 1 . . . . . 110 ASN C . 51021 1 461 . 1 . 1 111 111 ASN CA C 13 55.967 0.3 . 1 . . . . . 110 ASN CA . 51021 1 462 . 1 . 1 111 111 ASN CB C 13 38.612 0.3 . 1 . . . . . 110 ASN CB . 51021 1 463 . 1 . 1 111 111 ASN H H 1 7.913 0.02 . 1 . . . . . 110 ASN H . 51021 1 464 . 1 . 1 111 111 ASN N N 15 114.748 0.3 . 1 . . . . . 110 ASN N . 51021 1 465 . 1 . 1 112 112 LEU C C 13 178.202 0.3 . 1 . . . . . 111 LEU C . 51021 1 466 . 1 . 1 112 112 LEU CA C 13 56.302 0.3 . 1 . . . . . 111 LEU CA . 51021 1 467 . 1 . 1 112 112 LEU CB C 13 42.512 0.3 . 1 . . . . . 111 LEU CB . 51021 1 468 . 1 . 1 112 112 LEU H H 1 6.828 0.02 . 1 . . . . . 111 LEU H . 51021 1 469 . 1 . 1 112 112 LEU N N 15 115.023 0.3 . 1 . . . . . 111 LEU N . 51021 1 470 . 1 . 1 113 113 LEU C C 13 178.019 0.3 . 1 . . . . . 112 LEU C . 51021 1 471 . 1 . 1 113 113 LEU CA C 13 57.123 0.3 . 1 . . . . . 112 LEU CA . 51021 1 472 . 1 . 1 113 113 LEU CB C 13 41.543 0.3 . 1 . . . . . 112 LEU CB . 51021 1 473 . 1 . 1 113 113 LEU H H 1 7.988 0.02 . 1 . . . . . 112 LEU H . 51021 1 474 . 1 . 1 113 113 LEU N N 15 115.361 0.3 . 1 . . . . . 112 LEU N . 51021 1 475 . 1 . 1 114 114 LYS C C 13 177.337 0.3 . 1 . . . . . 113 LYS C . 51021 1 476 . 1 . 1 114 114 LYS CA C 13 58.194 0.3 . 1 . . . . . 113 LYS CA . 51021 1 477 . 1 . 1 114 114 LYS CB C 13 32.385 0.3 . 1 . . . . . 113 LYS CB . 51021 1 478 . 1 . 1 114 114 LYS H H 1 7.896 0.02 . 1 . . . . . 113 LYS H . 51021 1 479 . 1 . 1 114 114 LYS N N 15 111.965 0.3 . 1 . . . . . 113 LYS N . 51021 1 480 . 1 . 1 115 115 ARG C C 13 175.978 0.3 . 1 . . . . . 114 ARG C . 51021 1 481 . 1 . 1 115 115 ARG CA C 13 55.416 0.3 . 1 . . . . . 114 ARG CA . 51021 1 482 . 1 . 1 115 115 ARG CB C 13 30.598 0.3 . 1 . . . . . 114 ARG CB . 51021 1 483 . 1 . 1 115 115 ARG H H 1 7.275 0.02 . 1 . . . . . 114 ARG H . 51021 1 484 . 1 . 1 115 115 ARG N N 15 116.549 0.3 . 1 . . . . . 114 ARG N . 51021 1 485 . 1 . 1 116 116 ILE C C 13 174.144 0.3 . 1 . . . . . 115 ILE C . 51021 1 486 . 1 . 1 116 116 ILE CA C 13 63.638 0.3 . 1 . . . . . 115 ILE CA . 51021 1 487 . 1 . 1 116 116 ILE CB C 13 36.993 0.3 . 1 . . . . . 115 ILE CB . 51021 1 488 . 1 . 1 116 116 ILE H H 1 6.57 0.02 . 1 . . . . . 115 ILE H . 51021 1 489 . 1 . 1 116 116 ILE N N 15 119.784 0.3 . 1 . . . . . 115 ILE N . 51021 1 490 . 1 . 1 117 117 GLU C C 13 174.868 0.3 . 1 . . . . . 116 GLU C . 51021 1 491 . 1 . 1 117 117 GLU CA C 13 55.335 0.3 . 1 . . . . . 116 GLU CA . 51021 1 492 . 1 . 1 117 117 GLU CB C 13 31.742 0.3 . 1 . . . . . 116 GLU CB . 51021 1 493 . 1 . 1 117 117 GLU H H 1 6.889 0.02 . 1 . . . . . 116 GLU H . 51021 1 494 . 1 . 1 117 117 GLU N N 15 122.243 0.3 . 1 . . . . . 116 GLU N . 51021 1 495 . 1 . 1 118 118 GLY CA C 13 46.397 0.3 . 1 . . . . . 117 GLY CA . 51021 1 496 . 1 . 1 118 118 GLY H H 1 8.096 0.02 . 1 . . . . . 117 GLY H . 51021 1 497 . 1 . 1 118 118 GLY N N 15 115.65 0.3 . 1 . . . . . 117 GLY N . 51021 1 stop_ save_