data_50740 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50740 _Entry.Title ; Backbone assignments of the N-terminal region of the partitioning protein IncC1 from the plasmid RK2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-29 _Entry.Accession_date 2021-01-29 _Entry.Last_release_date 2021-01-30 _Entry.Original_release_date 2021-01-30 _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 'N-terminal tag and 105 N-terminal residues of IncC1' _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 Fayyaz Ur-Rehman . M. . . 50740 2 Mark Jeeves . . . 0000-0001-9736-0990 50740 3 Eva Hyde . I. . 0000-0003-3440-2799 50740 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50740 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 354 50740 '15N chemical shifts' 127 50740 '1H chemical shifts' 121 50740 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 . . 2021-04-16 . original BMRB . 50740 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50740 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1007/s12104-021-10021-y _Citation.Full_citation . _Citation.Title ; Backbone assignments, and effect of Asn deamidation, of the N-terminal region of the partitioning protein IncC1 from the plasmid RK2 ; _Citation.Status published _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 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 Fayyaz Ur-Rehman . M. . . 50740 1 2 Mark Jeeves . . . . 50740 1 3 Eva Hyde . I. . . 50740 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ParA, IncC, Deamidation, Intrinsic Disorder, IsoAspartate' 50740 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50740 _Assembly.ID 1 _Assembly.Name 'IncC1 NTD' _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 13146 _Assembly.Enzyme_commission_number n/a _Assembly.Details Monomer _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 'IncC1 NTD' 1 $entity_1 . . yes native no no . . . 50740 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'May help (non-specific) DNA binding' 50740 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50740 _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 SEFMGVIHEETAYRKPVPGG DPGAGSGAADHRDSAGRLSR WEATGDVRNVAGTDQGRSVA SGASRVGRVRGQELARGVRA GNGGSAGTSGVHRPEVGSGR QEKTGNQT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '-22M to 105T' _Entity.Polymer_author_seq_details ; -22M to 0F is the non-native affinity tag. The native sequence starts at 1M. This is the N-terminal of IncC1, which is not found in IncC2 ; _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 128 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'N terminal region of IncC1, residues 1-105.' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13146 _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 UNP P07673-1 . IncC . . . . . . . . . . . . . . 50740 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'ParA protein homologue, Partitioning plasmid DNA, ATPase, binding DNA and ParB protein' 50740 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 -22 MET . 50740 1 2 -21 GLY . 50740 1 3 -20 SER . 50740 1 4 -19 SER . 50740 1 5 -18 HIS . 50740 1 6 -17 HIS . 50740 1 7 -16 HIS . 50740 1 8 -15 HIS . 50740 1 9 -14 HIS . 50740 1 10 -13 HIS . 50740 1 11 -12 SER . 50740 1 12 -11 SER . 50740 1 13 -10 GLY . 50740 1 14 -9 LEU . 50740 1 15 -8 VAL . 50740 1 16 -7 PRO . 50740 1 17 -6 ARG . 50740 1 18 -5 GLY . 50740 1 19 -4 SER . 50740 1 20 -3 HIS . 50740 1 21 -2 SER . 50740 1 22 -1 GLU . 50740 1 23 0 PHE . 50740 1 24 1 MET . 50740 1 25 2 GLY . 50740 1 26 3 VAL . 50740 1 27 4 ILE . 50740 1 28 5 HIS . 50740 1 29 6 GLU . 50740 1 30 7 GLU . 50740 1 31 8 THR . 50740 1 32 9 ALA . 50740 1 33 10 TYR . 50740 1 34 11 ARG . 50740 1 35 12 LYS . 50740 1 36 13 PRO . 50740 1 37 14 VAL . 50740 1 38 15 PRO . 50740 1 39 16 GLY . 50740 1 40 17 GLY . 50740 1 41 18 ASP . 50740 1 42 19 PRO . 50740 1 43 20 GLY . 50740 1 44 21 ALA . 50740 1 45 22 GLY . 50740 1 46 23 SER . 50740 1 47 24 GLY . 50740 1 48 25 ALA . 50740 1 49 26 ALA . 50740 1 50 27 ASP . 50740 1 51 28 HIS . 50740 1 52 29 ARG . 50740 1 53 30 ASP . 50740 1 54 31 SER . 50740 1 55 32 ALA . 50740 1 56 33 GLY . 50740 1 57 34 ARG . 50740 1 58 35 LEU . 50740 1 59 36 SER . 50740 1 60 37 ARG . 50740 1 61 38 TRP . 50740 1 62 39 GLU . 50740 1 63 40 ALA . 50740 1 64 41 THR . 50740 1 65 42 GLY . 50740 1 66 43 ASP . 50740 1 67 44 VAL . 50740 1 68 45 ARG . 50740 1 69 46 ASN . 50740 1 70 47 VAL . 50740 1 71 48 ALA . 50740 1 72 49 GLY . 50740 1 73 50 THR . 50740 1 74 51 ASP . 50740 1 75 52 GLN . 50740 1 76 53 GLY . 50740 1 77 54 ARG . 50740 1 78 55 SER . 50740 1 79 56 VAL . 50740 1 80 57 ALA . 50740 1 81 58 SER . 50740 1 82 59 GLY . 50740 1 83 60 ALA . 50740 1 84 61 SER . 50740 1 85 62 ARG . 50740 1 86 63 VAL . 50740 1 87 64 GLY . 50740 1 88 65 ARG . 50740 1 89 66 VAL . 50740 1 90 67 ARG . 50740 1 91 68 GLY . 50740 1 92 69 GLN . 50740 1 93 70 GLU . 50740 1 94 71 LEU . 50740 1 95 72 ALA . 50740 1 96 73 ARG . 50740 1 97 74 GLY . 50740 1 98 75 VAL . 50740 1 99 76 ARG . 50740 1 100 77 ALA . 50740 1 101 78 GLY . 50740 1 102 79 ASN . 50740 1 103 80 GLY . 50740 1 104 81 GLY . 50740 1 105 82 SER . 50740 1 106 83 ALA . 50740 1 107 84 GLY . 50740 1 108 85 THR . 50740 1 109 86 SER . 50740 1 110 87 GLY . 50740 1 111 88 VAL . 50740 1 112 89 HIS . 50740 1 113 90 ARG . 50740 1 114 91 PRO . 50740 1 115 92 GLU . 50740 1 116 93 VAL . 50740 1 117 94 GLY . 50740 1 118 95 SER . 50740 1 119 96 GLY . 50740 1 120 97 ARG . 50740 1 121 98 GLN . 50740 1 122 99 GLU . 50740 1 123 100 LYS . 50740 1 124 101 THR . 50740 1 125 102 GLY . 50740 1 126 103 ASN . 50740 1 127 104 GLN . 50740 1 128 105 THR . 50740 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 50740 1 . GLY 2 2 50740 1 . SER 3 3 50740 1 . SER 4 4 50740 1 . HIS 5 5 50740 1 . HIS 6 6 50740 1 . HIS 7 7 50740 1 . HIS 8 8 50740 1 . HIS 9 9 50740 1 . HIS 10 10 50740 1 . SER 11 11 50740 1 . SER 12 12 50740 1 . GLY 13 13 50740 1 . LEU 14 14 50740 1 . VAL 15 15 50740 1 . PRO 16 16 50740 1 . ARG 17 17 50740 1 . GLY 18 18 50740 1 . SER 19 19 50740 1 . HIS 20 20 50740 1 . SER 21 21 50740 1 . GLU 22 22 50740 1 . PHE 23 23 50740 1 . MET 24 24 50740 1 . GLY 25 25 50740 1 . VAL 26 26 50740 1 . ILE 27 27 50740 1 . HIS 28 28 50740 1 . GLU 29 29 50740 1 . GLU 30 30 50740 1 . THR 31 31 50740 1 . ALA 32 32 50740 1 . TYR 33 33 50740 1 . ARG 34 34 50740 1 . LYS 35 35 50740 1 . PRO 36 36 50740 1 . VAL 37 37 50740 1 . PRO 38 38 50740 1 . GLY 39 39 50740 1 . GLY 40 40 50740 1 . ASP 41 41 50740 1 . PRO 42 42 50740 1 . GLY 43 43 50740 1 . ALA 44 44 50740 1 . GLY 45 45 50740 1 . SER 46 46 50740 1 . GLY 47 47 50740 1 . ALA 48 48 50740 1 . ALA 49 49 50740 1 . ASP 50 50 50740 1 . HIS 51 51 50740 1 . ARG 52 52 50740 1 . ASP 53 53 50740 1 . SER 54 54 50740 1 . ALA 55 55 50740 1 . GLY 56 56 50740 1 . ARG 57 57 50740 1 . LEU 58 58 50740 1 . SER 59 59 50740 1 . ARG 60 60 50740 1 . TRP 61 61 50740 1 . GLU 62 62 50740 1 . ALA 63 63 50740 1 . THR 64 64 50740 1 . GLY 65 65 50740 1 . ASP 66 66 50740 1 . VAL 67 67 50740 1 . ARG 68 68 50740 1 . ASN 69 69 50740 1 . VAL 70 70 50740 1 . ALA 71 71 50740 1 . GLY 72 72 50740 1 . THR 73 73 50740 1 . ASP 74 74 50740 1 . GLN 75 75 50740 1 . GLY 76 76 50740 1 . ARG 77 77 50740 1 . SER 78 78 50740 1 . VAL 79 79 50740 1 . ALA 80 80 50740 1 . SER 81 81 50740 1 . GLY 82 82 50740 1 . ALA 83 83 50740 1 . SER 84 84 50740 1 . ARG 85 85 50740 1 . VAL 86 86 50740 1 . GLY 87 87 50740 1 . ARG 88 88 50740 1 . VAL 89 89 50740 1 . ARG 90 90 50740 1 . GLY 91 91 50740 1 . GLN 92 92 50740 1 . GLU 93 93 50740 1 . LEU 94 94 50740 1 . ALA 95 95 50740 1 . ARG 96 96 50740 1 . GLY 97 97 50740 1 . VAL 98 98 50740 1 . ARG 99 99 50740 1 . ALA 100 100 50740 1 . GLY 101 101 50740 1 . ASN 102 102 50740 1 . GLY 103 103 50740 1 . GLY 104 104 50740 1 . SER 105 105 50740 1 . ALA 106 106 50740 1 . GLY 107 107 50740 1 . THR 108 108 50740 1 . SER 109 109 50740 1 . GLY 110 110 50740 1 . VAL 111 111 50740 1 . HIS 112 112 50740 1 . ARG 113 113 50740 1 . PRO 114 114 50740 1 . GLU 115 115 50740 1 . VAL 116 116 50740 1 . GLY 117 117 50740 1 . SER 118 118 50740 1 . GLY 119 119 50740 1 . ARG 120 120 50740 1 . GLN 121 121 50740 1 . GLU 122 122 50740 1 . LYS 123 123 50740 1 . THR 124 124 50740 1 . GLY 125 125 50740 1 . ASN 126 126 50740 1 . GLN 127 127 50740 1 . THR 128 128 50740 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 50740 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . IncC 'plasmid RK2 found in many bacteria' 50740 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 50740 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . 'modified pET28a' . . 'pSMB315, makes 23 aa His tag before protein' 50740 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50740 _Sample.ID 1 _Sample.Name 'C/N IncC1 NTD' _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 'IncC1 NTD' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 50740 1 2 D2O [U-2H] . . . . . . 10 . . % . . . . 50740 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 50740 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 50740 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50740 1 6 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 50740 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 50740 _Sample_condition_list.ID 1 _Sample_condition_list.Name 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 'ionic strength' 0.173 . M 50740 1 pH 6.5 . pH 50740 1 pressure 1 . atm 50740 1 temperature 298 . K 50740 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50740 _Software.ID 1 _Software.Type . _Software.Name MddNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50740 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50740 _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 . 50740 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50740 _Software.ID 3 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50740 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50740 _Software.ID 4 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'N Order parameter' . 50740 4 'secondary structure propensity' . 50740 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 50740 _Software.ID 5 _Software.Type . _Software.Name DANGLE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'secondary structure propensity' . 50740 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 50740 _Software.ID 6 _Software.Type . _Software.Name xwinnmr _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50740 6 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 50740 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details 'TXO cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50740 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 900 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 50740 _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 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50740 1 2 CON no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50740 1 3 (H)CBCACON no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50740 1 4 (H)CBCACO no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50740 1 5 HNN no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50740 1 6 HNCN no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50740 1 7 (H)CANCO no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50740 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 50740 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 1 _Chem_shift_reference.Details 'backbone only' 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 external indirect 0.251449530 . . . . . 50740 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 50740 1 N 15 DSS 'methyl protons' . . . . ppm 4.71 external indirect 0.101329118 . . . . . 50740 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 50740 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'IncC1 NTD' _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 '3D HNCO' . . . 50740 1 2 CON . . . 50740 1 3 (H)CBCACON . . . 50740 1 4 (H)CBCACO . . . 50740 1 5 HNN . . . 50740 1 6 HNCN . . . 50740 1 7 (H)CANCO . . . 50740 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 2 $software_2 . . 50740 1 3 $software_3 . . 50740 1 6 $software_6 . . 50740 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 SER C C 13 174.492 0.001 . 1 . . . . . -20 S C . 50740 1 2 . 1 . 1 3 3 SER CA C 13 58.255 0.05 . 1 . . . . . -20 S CA . 50740 1 3 . 1 . 1 3 3 SER CB C 13 63.887 0.05 . 1 . . . . . -20 S CB . 50740 1 4 . 1 . 1 4 4 SER H H 1 8.420 0.006 . 1 . . . . . -19 S HN . 50740 1 5 . 1 . 1 4 4 SER C C 13 174.246 0.001 . 1 . . . . . -19 S C . 50740 1 6 . 1 . 1 4 4 SER CA C 13 58.297 0.05 . 1 . . . . . -19 S CA . 50740 1 7 . 1 . 1 4 4 SER CB C 13 63.718 0.05 . 1 . . . . . -19 S CB . 50740 1 8 . 1 . 1 4 4 SER N N 15 117.764 0.05 . 1 . . . . . -19 S N . 50740 1 9 . 1 . 1 5 5 HIS CA C 13 55.703 0.05 . 1 . . . . . -18 H CA . 50740 1 10 . 1 . 1 5 5 HIS CB C 13 29.497 0.05 . 1 . . . . . -18 H CB . 50740 1 11 . 1 . 1 5 5 HIS N N 15 120.448 0.05 . 1 . . . . . -18 H N . 50740 1 12 . 1 . 1 10 10 HIS H H 1 7.977 0.006 . 1 . . . . . -13 H HN . 50740 1 13 . 1 . 1 10 10 HIS N N 15 120.217 0.05 . 1 . . . . . -13 H N . 50740 1 14 . 1 . 1 11 11 SER C C 13 174.411 0.001 . 1 . . . . . -12 S C . 50740 1 15 . 1 . 1 11 11 SER CA C 13 58.322 0.05 . 1 . . . . . -12 S CA . 50740 1 16 . 1 . 1 11 11 SER CB C 13 63.835 0.05 . 1 . . . . . -12 S CB . 50740 1 17 . 1 . 1 11 11 SER N N 15 117.904 0.05 . 1 . . . . . -12 S N . 50740 1 18 . 1 . 1 12 12 SER H H 1 8.336 0.006 . 1 . . . . . -11 S HN . 50740 1 19 . 1 . 1 12 12 SER C C 13 174.592 0.001 . 1 . . . . . -11 S C . 50740 1 20 . 1 . 1 12 12 SER CA C 13 58.375 0.05 . 1 . . . . . -11 S CA . 50740 1 21 . 1 . 1 12 12 SER CB C 13 63.819 0.05 . 1 . . . . . -11 S CB . 50740 1 22 . 1 . 1 12 12 SER N N 15 118.050 0.05 . 1 . . . . . -11 S N . 50740 1 23 . 1 . 1 13 13 GLY H H 1 8.376 0.006 . 1 . . . . . -10 G HN . 50740 1 24 . 1 . 1 13 13 GLY C C 13 173.678 0.001 . 1 . . . . . -10 G C . 50740 1 25 . 1 . 1 13 13 GLY CA C 13 45.186 0.05 . 1 . . . . . -10 G CA . 50740 1 26 . 1 . 1 13 13 GLY N N 15 110.798 0.05 . 1 . . . . . -10 G N . 50740 1 27 . 1 . 1 14 14 LEU H H 1 8.077 0.006 . 1 . . . . . -9 L HN . 50740 1 28 . 1 . 1 14 14 LEU C C 13 177.050 0.001 . 1 . . . . . -9 L C . 50740 1 29 . 1 . 1 14 14 LEU CA C 13 55.076 0.05 . 1 . . . . . -9 L CA . 50740 1 30 . 1 . 1 14 14 LEU CB C 13 42.377 0.05 . 1 . . . . . -9 L CB . 50740 1 31 . 1 . 1 14 14 LEU N N 15 121.673 0.05 . 1 . . . . . -9 L N . 50740 1 32 . 1 . 1 15 15 VAL H H 1 8.021 0.006 . 1 . . . . . -8 V HN . 50740 1 33 . 1 . 1 15 15 VAL C C 13 174.307 0.001 . 1 . . . . . -8 V C . 50740 1 34 . 1 . 1 15 15 VAL CA C 13 59.741 0.05 . 1 . . . . . -8 V CA . 50740 1 35 . 1 . 1 15 15 VAL CB C 13 32.586 0.05 . 1 . . . . . -8 V CB . 50740 1 36 . 1 . 1 15 15 VAL N N 15 122.866 0.05 . 1 . . . . . -8 V N . 50740 1 37 . 1 . 1 16 16 PRO C C 13 176.826 0.001 . 1 . . . . . -7 P C . 50740 1 38 . 1 . 1 16 16 PRO CA C 13 63.224 0.05 . 1 . . . . . -7 P CA . 50740 1 39 . 1 . 1 16 16 PRO CB C 13 32.110 0.05 . 1 . . . . . -7 P CB . 50740 1 40 . 1 . 1 16 16 PRO CG C 13 27.342 0.001 . 1 . . . . . -7 P CG . 50740 1 41 . 1 . 1 16 16 PRO CD C 13 51.097 0.001 . 1 . . . . . -7 P CD . 50740 1 42 . 1 . 1 16 16 PRO N N 15 139.657 0.05 . 1 . . . . . -7 P N . 50740 1 43 . 1 . 1 17 17 ARG H H 1 8.416 0.006 . 1 . . . . . -6 R HN . 50740 1 44 . 1 . 1 17 17 ARG C C 13 176.945 0.001 . 1 . . . . . -6 R C . 50740 1 45 . 1 . 1 17 17 ARG CA C 13 56.407 0.05 . 1 . . . . . -6 R CA . 50740 1 46 . 1 . 1 17 17 ARG CB C 13 30.833 0.05 . 1 . . . . . -6 R CB . 50740 1 47 . 1 . 1 17 17 ARG N N 15 121.920 0.05 . 1 . . . . . -6 R N . 50740 1 48 . 1 . 1 18 18 GLY H H 1 8.417 0.006 . 1 . . . . . -5 G HN . 50740 1 49 . 1 . 1 18 18 GLY C C 13 174.100 0.001 . 1 . . . . . -5 G C . 50740 1 50 . 1 . 1 18 18 GLY CA C 13 45.203 0.05 . 1 . . . . . -5 G CA . 50740 1 51 . 1 . 1 18 18 GLY N N 15 110.255 0.05 . 1 . . . . . -5 G N . 50740 1 52 . 1 . 1 19 19 SER H H 1 8.171 0.006 . 1 . . . . . -4 S HN . 50740 1 53 . 1 . 1 19 19 SER C C 13 174.408 0.001 . 1 . . . . . -4 S C . 50740 1 54 . 1 . 1 19 19 SER CA C 13 58.426 0.05 . 1 . . . . . -4 S CA . 50740 1 55 . 1 . 1 19 19 SER CB C 13 63.856 0.05 . 1 . . . . . -4 S CB . 50740 1 56 . 1 . 1 19 19 SER N N 15 115.522 0.05 . 1 . . . . . -4 S N . 50740 1 57 . 1 . 1 20 20 HIS H H 1 8.506 0.006 . 1 . . . . . -3 H HN . 50740 1 58 . 1 . 1 20 20 HIS C C 13 174.544 0.001 . 1 . . . . . -3 H C . 50740 1 59 . 1 . 1 20 20 HIS CA C 13 55.648 0.05 . 1 . . . . . -3 H CA . 50740 1 60 . 1 . 1 20 20 HIS CB C 13 29.203 0.05 . 1 . . . . . -3 H CB . 50740 1 61 . 1 . 1 20 20 HIS N N 15 120.421 0.05 . 1 . . . . . -3 H N . 50740 1 62 . 1 . 1 21 21 SER H H 1 8.247 0.006 . 1 . . . . . -2 S HN . 50740 1 63 . 1 . 1 21 21 SER C C 13 174.307 0.001 . 1 . . . . . -2 S C . 50740 1 64 . 1 . 1 21 21 SER CA C 13 57.782 0.05 . 1 . . . . . -2 S CA . 50740 1 65 . 1 . 1 21 21 SER CB C 13 63.811 0.05 . 1 . . . . . -2 S CB . 50740 1 66 . 1 . 1 21 21 SER N N 15 116.899 0.05 . 1 . . . . . -2 S N . 50740 1 67 . 1 . 1 22 22 GLU H H 1 8.563 0.006 . 1 . . . . . -1 E HN . 50740 1 68 . 1 . 1 22 22 GLU C C 13 176.040 0.001 . 1 . . . . . -1 E C . 50740 1 69 . 1 . 1 22 22 GLU CA C 13 56.820 0.05 . 1 . . . . . -1 E CA . 50740 1 70 . 1 . 1 22 22 GLU CB C 13 29.869 0.05 . 1 . . . . . -1 E CB . 50740 1 71 . 1 . 1 22 22 GLU N N 15 122.766 0.05 . 1 . . . . . -1 E N . 50740 1 72 . 1 . 1 23 23 PHE H H 1 8.021 0.006 . 1 . . . . . 0 F HN . 50740 1 73 . 1 . 1 23 23 PHE C C 13 175.658 0.001 . 1 . . . . . 0 F C . 50740 1 74 . 1 . 1 23 23 PHE CA C 13 57.797 0.05 . 1 . . . . . 0 F CA . 50740 1 75 . 1 . 1 23 23 PHE CB C 13 39.298 0.05 . 1 . . . . . 0 F CB . 50740 1 76 . 1 . 1 23 23 PHE N N 15 120.689 0.05 . 1 . . . . . 0 F N . 50740 1 77 . 1 . 1 24 24 MET H H 1 7.949 0.006 . 1 . . . . . 1 M HN . 50740 1 78 . 1 . 1 24 24 MET C C 13 176.154 0.001 . 1 . . . . . 1 M C . 50740 1 79 . 1 . 1 24 24 MET CA C 13 55.260 0.05 . 1 . . . . . 1 M CA . 50740 1 80 . 1 . 1 24 24 MET CB C 13 32.278 0.05 . 1 . . . . . 1 M CB . 50740 1 81 . 1 . 1 24 24 MET N N 15 122.457 0.05 . 1 . . . . . 1 M N . 50740 1 82 . 1 . 1 25 25 GLY C C 13 173.951 0.001 . 1 . . . . . 2 G C . 50740 1 83 . 1 . 1 25 25 GLY CA C 13 45.224 0.05 . 1 . . . . . 2 G CA . 50740 1 84 . 1 . 1 25 25 GLY N N 15 109.031 0.05 . 1 . . . . . 2 G N . 50740 1 85 . 1 . 1 26 26 VAL H H 1 7.900 0.006 . 1 . . . . . 3 V HN . 50740 1 86 . 1 . 1 26 26 VAL C C 13 175.920 0.001 . 1 . . . . . 3 V C . 50740 1 87 . 1 . 1 26 26 VAL CA C 13 62.301 0.05 . 1 . . . . . 3 V CA . 50740 1 88 . 1 . 1 26 26 VAL CB C 13 32.734 0.05 . 1 . . . . . 3 V CB . 50740 1 89 . 1 . 1 26 26 VAL N N 15 119.349 0.05 . 1 . . . . . 3 V N . 50740 1 90 . 1 . 1 27 27 ILE H H 1 8.216 0.006 . 1 . . . . . 4 I HN . 50740 1 91 . 1 . 1 27 27 ILE C C 13 175.822 0.001 . 1 . . . . . 4 I C . 50740 1 92 . 1 . 1 27 27 ILE CA C 13 60.836 0.05 . 1 . . . . . 4 I CA . 50740 1 93 . 1 . 1 27 27 ILE CB C 13 38.460 0.05 . 1 . . . . . 4 I CB . 50740 1 94 . 1 . 1 27 27 ILE N N 15 124.655 0.05 . 1 . . . . . 4 I N . 50740 1 95 . 1 . 1 28 28 HIS H H 1 8.549 0.006 . 1 . . . . . 5 H HN . 50740 1 96 . 1 . 1 28 28 HIS C C 13 174.087 0.001 . 1 . . . . . 5 H C . 50740 1 97 . 1 . 1 28 28 HIS CA C 13 55.261 0.05 . 1 . . . . . 5 H CA . 50740 1 98 . 1 . 1 28 28 HIS CB C 13 29.259 0.05 . 1 . . . . . 5 H CB . 50740 1 99 . 1 . 1 28 28 HIS N N 15 123.705 0.05 . 1 . . . . . 5 H N . 50740 1 100 . 1 . 1 29 29 GLU H H 1 8.480 0.006 . 1 . . . . . 6 E HN . 50740 1 101 . 1 . 1 29 29 GLU C C 13 176.192 0.001 . 1 . . . . . 6 E C . 50740 1 102 . 1 . 1 29 29 GLU CA C 13 56.546 0.05 . 1 . . . . . 6 E CA . 50740 1 103 . 1 . 1 29 29 GLU CB C 13 30.183 0.05 . 1 . . . . . 6 E CB . 50740 1 104 . 1 . 1 29 29 GLU N N 15 123.519 0.05 . 1 . . . . . 6 E N . 50740 1 105 . 1 . 1 30 30 GLU H H 1 8.648 0.006 . 1 . . . . . 7 E HN . 50740 1 106 . 1 . 1 30 30 GLU C C 13 176.659 0.001 . 1 . . . . . 7 E C . 50740 1 107 . 1 . 1 30 30 GLU CA C 13 56.701 0.05 . 1 . . . . . 7 E CA . 50740 1 108 . 1 . 1 30 30 GLU CB C 13 30.078 0.05 . 1 . . . . . 7 E CB . 50740 1 109 . 1 . 1 30 30 GLU N N 15 122.652 0.05 . 1 . . . . . 7 E N . 50740 1 110 . 1 . 1 31 31 THR H H 1 8.131 0.006 . 1 . . . . . 8 T HN . 50740 1 111 . 1 . 1 31 31 THR C C 13 174.242 0.001 . 1 . . . . . 8 T C . 50740 1 112 . 1 . 1 31 31 THR CA C 13 62.055 0.05 . 1 . . . . . 8 T CA . 50740 1 113 . 1 . 1 31 31 THR CB C 13 69.595 0.05 . 1 . . . . . 8 T CB . 50740 1 114 . 1 . 1 31 31 THR N N 15 115.149 0.05 . 1 . . . . . 8 T N . 50740 1 115 . 1 . 1 32 32 ALA H H 1 8.185 0.006 . 1 . . . . . 9 A HN . 50740 1 116 . 1 . 1 32 32 ALA C C 13 177.130 0.001 . 1 . . . . . 9 A C . 50740 1 117 . 1 . 1 32 32 ALA CA C 13 52.591 0.05 . 1 . . . . . 9 A CA . 50740 1 118 . 1 . 1 32 32 ALA CB C 13 19.084 0.05 . 1 . . . . . 9 A CB . 50740 1 119 . 1 . 1 32 32 ALA N N 15 126.022 0.05 . 1 . . . . . 9 A N . 50740 1 120 . 1 . 1 33 33 TYR H H 1 7.996 0.006 . 1 . . . . . 10 Y HN . 50740 1 121 . 1 . 1 33 33 TYR C C 13 175.282 0.001 . 1 . . . . . 10 Y C . 50740 1 122 . 1 . 1 33 33 TYR CA C 13 57.916 0.05 . 1 . . . . . 10 Y CA . 50740 1 123 . 1 . 1 33 33 TYR CB C 13 38.631 0.05 . 1 . . . . . 10 Y CB . 50740 1 124 . 1 . 1 33 33 TYR N N 15 119.506 0.05 . 1 . . . . . 10 Y N . 50740 1 125 . 1 . 1 34 34 ARG H H 1 7.897 0.006 . 1 . . . . . 11 R HN . 50740 1 126 . 1 . 1 34 34 ARG C C 13 175.021 0.001 . 1 . . . . . 11 R C . 50740 1 127 . 1 . 1 34 34 ARG CA C 13 55.221 0.05 . 1 . . . . . 11 R CA . 50740 1 128 . 1 . 1 34 34 ARG CB C 13 31.006 0.05 . 1 . . . . . 11 R CB . 50740 1 129 . 1 . 1 34 34 ARG N N 15 124.032 0.05 . 1 . . . . . 11 R N . 50740 1 130 . 1 . 1 35 35 LYS H H 1 8.189 0.006 . 1 . . . . . 12 K HN . 50740 1 131 . 1 . 1 35 35 LYS C C 13 174.415 0.001 . 1 . . . . . 12 K C . 50740 1 132 . 1 . 1 35 35 LYS CA C 13 54.341 0.05 . 1 . . . . . 12 K CA . 50740 1 133 . 1 . 1 35 35 LYS CB C 13 32.269 0.05 . 1 . . . . . 12 K CB . 50740 1 134 . 1 . 1 35 35 LYS N N 15 124.688 0.05 . 1 . . . . . 12 K N . 50740 1 135 . 1 . 1 36 36 PRO C C 13 176.540 0.001 . 1 . . . . . 13 P C . 50740 1 136 . 1 . 1 36 36 PRO CA C 13 62.949 0.05 . 1 . . . . . 13 P CA . 50740 1 137 . 1 . 1 36 36 PRO CB C 13 32.154 0.05 . 1 . . . . . 13 P CB . 50740 1 138 . 1 . 1 36 36 PRO CG C 13 27.337 0.001 . 1 . . . . . 13 P CG . 50740 1 139 . 1 . 1 36 36 PRO CD C 13 50.669 0.001 . 1 . . . . . 13 P CD . 50740 1 140 . 1 . 1 36 36 PRO N N 15 137.157 0.05 . 1 . . . . . 13 P N . 50740 1 141 . 1 . 1 37 37 VAL H H 1 8.195 0.006 . 1 . . . . . 14 V HN . 50740 1 142 . 1 . 1 37 37 VAL C C 13 174.663 0.001 . 1 . . . . . 14 V C . 50740 1 143 . 1 . 1 37 37 VAL CA C 13 59.654 0.05 . 1 . . . . . 14 V CA . 50740 1 144 . 1 . 1 37 37 VAL CB C 13 32.443 0.05 . 1 . . . . . 14 V CB . 50740 1 145 . 1 . 1 37 37 VAL N N 15 121.669 0.05 . 1 . . . . . 14 V N . 50740 1 146 . 1 . 1 38 38 PRO C C 13 177.501 0.001 . 1 . . . . . 15 P C . 50740 1 147 . 1 . 1 38 38 PRO CA C 13 63.620 0.05 . 1 . . . . . 15 P CA . 50740 1 148 . 1 . 1 38 38 PRO CB C 13 32.028 0.05 . 1 . . . . . 15 P CB . 50740 1 149 . 1 . 1 38 38 PRO CG C 13 27.319 0.001 . 1 . . . . . 15 P CG . 50740 1 150 . 1 . 1 38 38 PRO CD C 13 50.951 0.001 . 1 . . . . . 15 P CD . 50740 1 151 . 1 . 1 38 38 PRO N N 15 139.979 0.05 . 1 . . . . . 15 P N . 50740 1 152 . 1 . 1 39 39 GLY H H 1 8.463 0.006 . 1 . . . . . 16 G HN . 50740 1 153 . 1 . 1 39 39 GLY C C 13 174.543 0.001 . 1 . . . . . 16 G C . 50740 1 154 . 1 . 1 39 39 GLY CA C 13 45.117 0.05 . 1 . . . . . 16 G CA . 50740 1 155 . 1 . 1 39 39 GLY N N 15 110.071 0.05 . 1 . . . . . 16 G N . 50740 1 156 . 1 . 1 40 40 GLY H H 1 8.156 0.006 . 1 . . . . . 17 G HN . 50740 1 157 . 1 . 1 40 40 GLY C C 13 173.303 0.001 . 1 . . . . . 17 G C . 50740 1 158 . 1 . 1 40 40 GLY CA C 13 44.899 0.05 . 1 . . . . . 17 G CA . 50740 1 159 . 1 . 1 40 40 GLY N N 15 108.517 0.05 . 1 . . . . . 17 G N . 50740 1 160 . 1 . 1 41 41 ASP H H 1 8.234 0.006 . 1 . . . . . 18 D HN . 50740 1 161 . 1 . 1 41 41 ASP C C 13 175.050 0.001 . 1 . . . . . 18 D C . 50740 1 162 . 1 . 1 41 41 ASP CA C 13 52.110 0.05 . 1 . . . . . 18 D CA . 50740 1 163 . 1 . 1 41 41 ASP CB C 13 41.385 0.05 . 1 . . . . . 18 D CB . 50740 1 164 . 1 . 1 41 41 ASP N N 15 121.463 0.05 . 1 . . . . . 18 D N . 50740 1 165 . 1 . 1 42 42 PRO C C 13 177.656 0.001 . 1 . . . . . 19 P C . 50740 1 166 . 1 . 1 42 42 PRO CA C 13 63.848 0.05 . 1 . . . . . 19 P CA . 50740 1 167 . 1 . 1 42 42 PRO CB C 13 32.007 0.05 . 1 . . . . . 19 P CB . 50740 1 168 . 1 . 1 42 42 PRO CG C 13 27.073 0.001 . 1 . . . . . 19 P CG . 50740 1 169 . 1 . 1 42 42 PRO CD C 13 50.817 0.001 . 1 . . . . . 19 P CD . 50740 1 170 . 1 . 1 42 42 PRO N N 15 137.878 0.05 . 1 . . . . . 19 P N . 50740 1 171 . 1 . 1 43 43 GLY H H 1 8.461 0.006 . 1 . . . . . 20 G HN . 50740 1 172 . 1 . 1 43 43 GLY C C 13 174.171 0.001 . 1 . . . . . 20 G C . 50740 1 173 . 1 . 1 43 43 GLY CA C 13 45.260 0.05 . 1 . . . . . 20 G CA . 50740 1 174 . 1 . 1 43 43 GLY N N 15 108.497 0.05 . 1 . . . . . 20 G N . 50740 1 175 . 1 . 1 44 44 ALA H H 1 7.969 0.006 . 1 . . . . . 21 A HN . 50740 1 176 . 1 . 1 44 44 ALA C C 13 178.336 0.001 . 1 . . . . . 21 A C . 50740 1 177 . 1 . 1 44 44 ALA CA C 13 52.735 0.05 . 1 . . . . . 21 A CA . 50740 1 178 . 1 . 1 44 44 ALA CB C 13 19.155 0.05 . 1 . . . . . 21 A CB . 50740 1 179 . 1 . 1 44 44 ALA N N 15 123.632 0.05 . 1 . . . . . 21 A N . 50740 1 180 . 1 . 1 45 45 GLY H H 1 8.347 0.006 . 1 . . . . . 22 G HN . 50740 1 181 . 1 . 1 45 45 GLY C C 13 174.310 0.001 . 1 . . . . . 22 G C . 50740 1 182 . 1 . 1 45 45 GLY CA C 13 45.235 0.05 . 1 . . . . . 22 G CA . 50740 1 183 . 1 . 1 45 45 GLY N N 15 108.088 0.05 . 1 . . . . . 22 G N . 50740 1 184 . 1 . 1 46 46 SER H H 1 8.208 0.006 . 1 . . . . . 23 S HN . 50740 1 185 . 1 . 1 46 46 SER C C 13 175.174 0.001 . 1 . . . . . 23 S C . 50740 1 186 . 1 . 1 46 46 SER CA C 13 58.458 0.05 . 1 . . . . . 23 S CA . 50740 1 187 . 1 . 1 46 46 SER CB C 13 63.797 0.05 . 1 . . . . . 23 S CB . 50740 1 188 . 1 . 1 46 46 SER N N 15 115.702 0.05 . 1 . . . . . 23 S N . 50740 1 189 . 1 . 1 47 47 GLY H H 1 8.465 0.006 . 1 . . . . . 24 G HN . 50740 1 190 . 1 . 1 47 47 GLY C C 13 173.978 0.001 . 1 . . . . . 24 G C . 50740 1 191 . 1 . 1 47 47 GLY CA C 13 45.294 0.05 . 1 . . . . . 24 G CA . 50740 1 192 . 1 . 1 47 47 GLY N N 15 111.089 0.05 . 1 . . . . . 24 G N . 50740 1 193 . 1 . 1 48 48 ALA H H 1 8.057 0.006 . 1 . . . . . 25 A HN . 50740 1 194 . 1 . 1 48 48 ALA C C 13 177.721 0.001 . 1 . . . . . 25 A C . 50740 1 195 . 1 . 1 48 48 ALA CA C 13 52.608 0.05 . 1 . . . . . 25 A CA . 50740 1 196 . 1 . 1 48 48 ALA CB C 13 19.110 0.05 . 1 . . . . . 25 A CB . 50740 1 197 . 1 . 1 48 48 ALA N N 15 123.711 0.05 . 1 . . . . . 25 A N . 50740 1 198 . 1 . 1 49 49 ALA H H 1 8.220 0.006 . 1 . . . . . 26 A HN . 50740 1 199 . 1 . 1 49 49 ALA C C 13 177.299 0.001 . 1 . . . . . 26 A C . 50740 1 200 . 1 . 1 49 49 ALA CA C 13 52.594 0.05 . 1 . . . . . 26 A CA . 50740 1 201 . 1 . 1 49 49 ALA CB C 13 18.932 0.05 . 1 . . . . . 26 A CB . 50740 1 202 . 1 . 1 49 49 ALA N N 15 122.737 0.05 . 1 . . . . . 26 A N . 50740 1 203 . 1 . 1 50 50 ASP H H 1 8.074 0.006 . 1 . . . . . 27 D HN . 50740 1 204 . 1 . 1 50 50 ASP C C 13 176.017 0.001 . 1 . . . . . 27 D C . 50740 1 205 . 1 . 1 50 50 ASP CA C 13 54.014 0.05 . 1 . . . . . 27 D CA . 50740 1 206 . 1 . 1 50 50 ASP CB C 13 41.071 0.05 . 1 . . . . . 27 D CB . 50740 1 207 . 1 . 1 50 50 ASP N N 15 118.582 0.05 . 1 . . . . . 27 D N . 50740 1 208 . 1 . 1 51 51 HIS H H 1 8.274 0.006 . 1 . . . . . 28 H HN . 50740 1 209 . 1 . 1 51 51 HIS C C 13 174.498 0.001 . 1 . . . . . 28 H C . 50740 1 210 . 1 . 1 51 51 HIS CA C 13 55.646 0.05 . 1 . . . . . 28 H CA . 50740 1 211 . 1 . 1 51 51 HIS CB C 13 28.756 0.05 . 1 . . . . . 28 H CB . 50740 1 212 . 1 . 1 51 51 HIS N N 15 118.882 0.05 . 1 . . . . . 28 H N . 50740 1 213 . 1 . 1 52 52 ARG H H 1 8.241 0.006 . 1 . . . . . 29 R HN . 50740 1 214 . 1 . 1 52 52 ARG C C 13 176.164 0.001 . 1 . . . . . 29 R C . 50740 1 215 . 1 . 1 52 52 ARG CA C 13 56.241 0.05 . 1 . . . . . 29 R CA . 50740 1 216 . 1 . 1 52 52 ARG CB C 13 30.933 0.05 . 1 . . . . . 29 R CB . 50740 1 217 . 1 . 1 52 52 ARG N N 15 121.834 0.05 . 1 . . . . . 29 R N . 50740 1 218 . 1 . 1 53 53 ASP H H 1 8.426 0.006 . 1 . . . . . 30 D HN . 50740 1 219 . 1 . 1 53 53 ASP C C 13 176.762 0.001 . 1 . . . . . 30 D C . 50740 1 220 . 1 . 1 53 53 ASP CA C 13 54.134 0.05 . 1 . . . . . 30 D CA . 50740 1 221 . 1 . 1 53 53 ASP CB C 13 41.244 0.05 . 1 . . . . . 30 D CB . 50740 1 222 . 1 . 1 53 53 ASP N N 15 121.188 0.05 . 1 . . . . . 30 D N . 50740 1 223 . 1 . 1 54 54 SER H H 1 8.240 0.006 . 1 . . . . . 31 S HN . 50740 1 224 . 1 . 1 54 54 SER C C 13 174.683 0.001 . 1 . . . . . 31 S C . 50740 1 225 . 1 . 1 54 54 SER CA C 13 59.126 0.05 . 1 . . . . . 31 S CA . 50740 1 226 . 1 . 1 54 54 SER CB C 13 63.601 0.05 . 1 . . . . . 31 S CB . 50740 1 227 . 1 . 1 54 54 SER N N 15 115.938 0.05 . 1 . . . . . 31 S N . 50740 1 228 . 1 . 1 55 55 ALA H H 1 8.222 0.006 . 1 . . . . . 32 A HN . 50740 1 229 . 1 . 1 55 55 ALA C C 13 178.250 0.001 . 1 . . . . . 32 A C . 50740 1 230 . 1 . 1 55 55 ALA CA C 13 52.820 0.05 . 1 . . . . . 32 A CA . 50740 1 231 . 1 . 1 55 55 ALA CB C 13 18.902 0.05 . 1 . . . . . 32 A CB . 50740 1 232 . 1 . 1 55 55 ALA N N 15 125.191 0.05 . 1 . . . . . 32 A N . 50740 1 233 . 1 . 1 56 56 GLY H H 1 8.223 0.006 . 1 . . . . . 33 G HN . 50740 1 234 . 1 . 1 56 56 GLY C C 13 174.337 0.001 . 1 . . . . . 33 G C . 50740 1 235 . 1 . 1 56 56 GLY CA C 13 45.439 0.05 . 1 . . . . . 33 G CA . 50740 1 236 . 1 . 1 56 56 GLY N N 15 107.708 0.05 . 1 . . . . . 33 G N . 50740 1 237 . 1 . 1 57 57 ARG H H 1 8.090 0.006 . 1 . . . . . 34 R HN . 50740 1 238 . 1 . 1 57 57 ARG C C 13 176.462 0.001 . 1 . . . . . 34 R C . 50740 1 239 . 1 . 1 57 57 ARG CA C 13 56.382 0.05 . 1 . . . . . 34 R CA . 50740 1 240 . 1 . 1 57 57 ARG CB C 13 30.643 0.05 . 1 . . . . . 34 R CB . 50740 1 241 . 1 . 1 57 57 ARG N N 15 120.757 0.05 . 1 . . . . . 34 R N . 50740 1 242 . 1 . 1 58 58 LEU H H 1 8.238 0.006 . 1 . . . . . 35 L HN . 50740 1 243 . 1 . 1 58 58 LEU C C 13 177.388 0.001 . 1 . . . . . 35 L C . 50740 1 244 . 1 . 1 58 58 LEU CA C 13 55.282 0.05 . 1 . . . . . 35 L CA . 50740 1 245 . 1 . 1 58 58 LEU CB C 13 42.217 0.05 . 1 . . . . . 35 L CB . 50740 1 246 . 1 . 1 58 58 LEU N N 15 122.649 0.05 . 1 . . . . . 35 L N . 50740 1 247 . 1 . 1 59 59 SER H H 1 8.224 0.006 . 1 . . . . . 36 S HN . 50740 1 248 . 1 . 1 59 59 SER C C 13 174.439 0.001 . 1 . . . . . 36 S C . 50740 1 249 . 1 . 1 59 59 SER CA C 13 58.296 0.05 . 1 . . . . . 36 S CA . 50740 1 250 . 1 . 1 59 59 SER CB C 13 63.830 0.05 . 1 . . . . . 36 S CB . 50740 1 251 . 1 . 1 59 59 SER N N 15 116.832 0.05 . 1 . . . . . 36 S N . 50740 1 252 . 1 . 1 60 60 ARG H H 1 8.196 0.006 . 1 . . . . . 37 R HN . 50740 1 253 . 1 . 1 60 60 ARG C C 13 175.973 0.001 . 1 . . . . . 37 R C . 50740 1 254 . 1 . 1 60 60 ARG CA C 13 56.342 0.05 . 1 . . . . . 37 R CA . 50740 1 255 . 1 . 1 60 60 ARG CB C 13 30.345 0.05 . 1 . . . . . 37 R CB . 50740 1 256 . 1 . 1 60 60 ARG N N 15 122.455 0.05 . 1 . . . . . 37 R N . 50740 1 257 . 1 . 1 61 61 TRP H H 1 8.059 0.006 . 1 . . . . . 38 W HN . 50740 1 258 . 1 . 1 61 61 TRP HE1 H 1 10.061 0.006 . 1 . . . . . 38 W HE1 . 50740 1 259 . 1 . 1 61 61 TRP C C 13 176.068 0.001 . 1 . . . . . 38 W C . 50740 1 260 . 1 . 1 61 61 TRP CA C 13 57.507 0.05 . 1 . . . . . 38 W CA . 50740 1 261 . 1 . 1 61 61 TRP CB C 13 28.957 0.05 . 1 . . . . . 38 W CB . 50740 1 262 . 1 . 1 61 61 TRP N N 15 121.636 0.05 . 1 . . . . . 38 W N . 50740 1 263 . 1 . 1 61 61 TRP NE1 N 15 129.287 0.05 . 1 . . . . . 38 W NE1 . 50740 1 264 . 1 . 1 62 62 GLU H H 1 8.020 0.006 . 1 . . . . . 39 E HN . 50740 1 265 . 1 . 1 62 62 GLU C C 13 175.745 0.001 . 1 . . . . . 39 E C . 50740 1 266 . 1 . 1 62 62 GLU CA C 13 56.398 0.05 . 1 . . . . . 39 E CA . 50740 1 267 . 1 . 1 62 62 GLU CB C 13 30.584 0.05 . 1 . . . . . 39 E CB . 50740 1 268 . 1 . 1 62 62 GLU N N 15 122.274 0.05 . 1 . . . . . 39 E N . 50740 1 269 . 1 . 1 63 63 ALA H H 1 8.103 0.006 . 1 . . . . . 40 A HN . 50740 1 270 . 1 . 1 63 63 ALA C C 13 177.854 0.001 . 1 . . . . . 40 A C . 50740 1 271 . 1 . 1 63 63 ALA CA C 13 52.618 0.05 . 1 . . . . . 40 A CA . 50740 1 272 . 1 . 1 63 63 ALA CB C 13 19.063 0.05 . 1 . . . . . 40 A CB . 50740 1 273 . 1 . 1 63 63 ALA N N 15 124.575 0.05 . 1 . . . . . 40 A N . 50740 1 274 . 1 . 1 64 64 THR H H 1 7.950 0.006 . 1 . . . . . 41 T HN . 50740 1 275 . 1 . 1 64 64 THR C C 13 175.130 0.001 . 1 . . . . . 41 T C . 50740 1 276 . 1 . 1 64 64 THR CA C 13 61.897 0.05 . 1 . . . . . 41 T CA . 50740 1 277 . 1 . 1 64 64 THR CB C 13 69.940 0.05 . 1 . . . . . 41 T CB . 50740 1 278 . 1 . 1 64 64 THR N N 15 112.095 0.05 . 1 . . . . . 41 T N . 50740 1 279 . 1 . 1 65 65 GLY H H 1 8.263 0.006 . 1 . . . . . 42 G HN . 50740 1 280 . 1 . 1 65 65 GLY C C 13 173.637 0.001 . 1 . . . . . 42 G C . 50740 1 281 . 1 . 1 65 65 GLY CA C 13 45.265 0.05 . 1 . . . . . 42 G CA . 50740 1 282 . 1 . 1 65 65 GLY N N 15 110.606 0.05 . 1 . . . . . 42 G N . 50740 1 283 . 1 . 1 66 66 ASP H H 1 8.161 0.006 . 1 . . . . . 43 D HN . 50740 1 284 . 1 . 1 66 66 ASP C C 13 176.376 0.001 . 1 . . . . . 43 D C . 50740 1 285 . 1 . 1 66 66 ASP CA C 13 54.206 0.05 . 1 . . . . . 43 D CA . 50740 1 286 . 1 . 1 66 66 ASP CB C 13 41.337 0.05 . 1 . . . . . 43 D CB . 50740 1 287 . 1 . 1 66 66 ASP N N 15 120.711 0.05 . 1 . . . . . 43 D N . 50740 1 288 . 1 . 1 67 67 VAL H H 1 8.063 0.006 . 1 . . . . . 44 V HN . 50740 1 289 . 1 . 1 67 67 VAL C C 13 176.196 0.001 . 1 . . . . . 44 V C . 50740 1 290 . 1 . 1 67 67 VAL CA C 13 62.573 0.05 . 1 . . . . . 44 V CA . 50740 1 291 . 1 . 1 67 67 VAL CB C 13 32.304 0.05 . 1 . . . . . 44 V CB . 50740 1 292 . 1 . 1 67 67 VAL N N 15 120.585 0.05 . 1 . . . . . 44 V N . 50740 1 293 . 1 . 1 68 68 ARG H H 1 8.309 0.006 . 1 . . . . . 45 R HN . 50740 1 294 . 1 . 1 68 68 ARG C C 13 175.974 0.001 . 1 . . . . . 45 R C . 50740 1 295 . 1 . 1 68 68 ARG CA C 13 56.217 0.05 . 1 . . . . . 45 R CA . 50740 1 296 . 1 . 1 68 68 ARG CB C 13 30.805 0.05 . 1 . . . . . 45 R CB . 50740 1 297 . 1 . 1 68 68 ARG N N 15 123.643 0.05 . 1 . . . . . 45 R N . 50740 1 298 . 1 . 1 69 69 ASN H H 1 8.309 0.006 . 1 . . . . . 46 N HN . 50740 1 299 . 1 . 1 69 69 ASN HD21 H 1 6.825 0.006 . 1 . . . . . 46 N HD21 . 50740 1 300 . 1 . 1 69 69 ASN C C 13 175.077 0.001 . 1 . . . . . 46 N C . 50740 1 301 . 1 . 1 69 69 ASN CA C 13 53.356 0.05 . 1 . . . . . 46 N CA . 50740 1 302 . 1 . 1 69 69 ASN CB C 13 38.878 0.05 . 1 . . . . . 46 N CB . 50740 1 303 . 1 . 1 69 69 ASN CG C 13 176.946 0.001 . 1 . . . . . 46 N CG . 50740 1 304 . 1 . 1 69 69 ASN N N 15 119.700 0.05 . 1 . . . . . 46 N N . 50740 1 305 . 1 . 1 69 69 ASN ND2 N 15 112.536 0.05 . 1 . . . . . 46 N ND2 . 50740 1 306 . 1 . 1 70 70 VAL H H 1 8.022 0.006 . 1 . . . . . 47 V HN . 50740 1 307 . 1 . 1 70 70 VAL C C 13 175.859 0.001 . 1 . . . . . 47 V C . 50740 1 308 . 1 . 1 70 70 VAL CA C 13 62.313 0.05 . 1 . . . . . 47 V CA . 50740 1 309 . 1 . 1 70 70 VAL CB C 13 32.599 0.05 . 1 . . . . . 47 V CB . 50740 1 310 . 1 . 1 70 70 VAL N N 15 120.346 0.05 . 1 . . . . . 47 V N . 50740 1 311 . 1 . 1 71 71 ALA H H 1 8.332 0.006 . 1 . . . . . 48 A HN . 50740 1 312 . 1 . 1 71 71 ALA C C 13 178.137 0.001 . 1 . . . . . 48 A C . 50740 1 313 . 1 . 1 71 71 ALA CA C 13 52.685 0.05 . 1 . . . . . 48 A CA . 50740 1 314 . 1 . 1 71 71 ALA CB C 13 19.104 0.05 . 1 . . . . . 48 A CB . 50740 1 315 . 1 . 1 71 71 ALA N N 15 127.181 0.05 . 1 . . . . . 48 A N . 50740 1 316 . 1 . 1 72 72 GLY H H 1 8.272 0.006 . 1 . . . . . 49 G HN . 50740 1 317 . 1 . 1 72 72 GLY C C 13 174.481 0.001 . 1 . . . . . 49 G C . 50740 1 318 . 1 . 1 72 72 GLY CA C 13 45.259 0.05 . 1 . . . . . 49 G CA . 50740 1 319 . 1 . 1 72 72 GLY N N 15 108.079 0.05 . 1 . . . . . 49 G N . 50740 1 320 . 1 . 1 73 73 THR H H 1 7.982 0.006 . 1 . . . . . 50 T HN . 50740 1 321 . 1 . 1 73 73 THR C C 13 174.470 0.001 . 1 . . . . . 50 T C . 50740 1 322 . 1 . 1 73 73 THR CA C 13 61.854 0.05 . 1 . . . . . 50 T CA . 50740 1 323 . 1 . 1 73 73 THR CB C 13 69.992 0.05 . 1 . . . . . 50 T CB . 50740 1 324 . 1 . 1 73 73 THR N N 15 112.651 0.05 . 1 . . . . . 50 T N . 50740 1 325 . 1 . 1 74 74 ASP H H 1 8.413 0.006 . 1 . . . . . 51 D HN . 50740 1 326 . 1 . 1 74 74 ASP C C 13 176.446 0.001 . 1 . . . . . 51 D C . 50740 1 327 . 1 . 1 74 74 ASP CA C 13 54.497 0.05 . 1 . . . . . 51 D CA . 50740 1 328 . 1 . 1 74 74 ASP CB C 13 41.003 0.05 . 1 . . . . . 51 D CB . 50740 1 329 . 1 . 1 74 74 ASP N N 15 122.364 0.05 . 1 . . . . . 51 D N . 50740 1 330 . 1 . 1 75 75 GLN H H 1 8.332 0.006 . 1 . . . . . 52 Q HN . 50740 1 331 . 1 . 1 75 75 GLN HE21 H 1 7.462 0.006 . 1 . . . . . 52 Q HE21 . 50740 1 332 . 1 . 1 75 75 GLN HE22 H 1 6.794 0.006 . 1 . . . . . 52 Q HE22 . 50740 1 333 . 1 . 1 75 75 GLN C C 13 176.632 0.001 . 1 . . . . . 52 Q C . 50740 1 334 . 1 . 1 75 75 GLN CA C 13 56.387 0.05 . 1 . . . . . 52 Q CA . 50740 1 335 . 1 . 1 75 75 GLN CB C 13 29.098 0.05 . 1 . . . . . 52 Q CB . 50740 1 336 . 1 . 1 75 75 GLN CG C 13 33.796 0.001 . 1 . . . . . 52 Q CG . 50740 1 337 . 1 . 1 75 75 GLN CD C 13 180.506 0.001 . 1 . . . . . 52 Q CD . 50740 1 338 . 1 . 1 75 75 GLN N N 15 120.656 0.05 . 1 . . . . . 52 Q N . 50740 1 339 . 1 . 1 75 75 GLN NE2 N 15 112.491 0.05 . 1 . . . . . 52 Q NE2 . 50740 1 340 . 1 . 1 76 76 GLY H H 1 8.413 0.006 . 1 . . . . . 53 G HN . 50740 1 341 . 1 . 1 76 76 GLY C C 13 174.290 0.001 . 1 . . . . . 53 G C . 50740 1 342 . 1 . 1 76 76 GLY CA C 13 45.604 0.05 . 1 . . . . . 53 G CA . 50740 1 343 . 1 . 1 76 76 GLY N N 15 109.166 0.05 . 1 . . . . . 53 G N . 50740 1 344 . 1 . 1 77 77 ARG H H 1 7.984 0.006 . 1 . . . . . 54 R HN . 50740 1 345 . 1 . 1 77 77 ARG C C 13 176.400 0.001 . 1 . . . . . 54 R C . 50740 1 346 . 1 . 1 77 77 ARG CA C 13 56.237 0.05 . 1 . . . . . 54 R CA . 50740 1 347 . 1 . 1 77 77 ARG CB C 13 30.800 0.05 . 1 . . . . . 54 R CB . 50740 1 348 . 1 . 1 77 77 ARG N N 15 120.157 0.05 . 1 . . . . . 54 R N . 50740 1 349 . 1 . 1 78 78 SER H H 1 8.299 0.006 . 1 . . . . . 55 S HN . 50740 1 350 . 1 . 1 78 78 SER C C 13 174.620 0.001 . 1 . . . . . 55 S C . 50740 1 351 . 1 . 1 78 78 SER CA C 13 58.297 0.05 . 1 . . . . . 55 S CA . 50740 1 352 . 1 . 1 78 78 SER CB C 13 63.793 0.05 . 1 . . . . . 55 S CB . 50740 1 353 . 1 . 1 78 78 SER N N 15 116.912 0.05 . 1 . . . . . 55 S N . 50740 1 354 . 1 . 1 79 79 VAL H H 1 8.088 0.006 . 1 . . . . . 56 V HN . 50740 1 355 . 1 . 1 79 79 VAL C C 13 176.031 0.001 . 1 . . . . . 56 V C . 50740 1 356 . 1 . 1 79 79 VAL CA C 13 62.274 0.05 . 1 . . . . . 56 V CA . 50740 1 357 . 1 . 1 79 79 VAL CB C 13 32.685 0.05 . 1 . . . . . 56 V CB . 50740 1 358 . 1 . 1 79 79 VAL N N 15 121.550 0.05 . 1 . . . . . 56 V N . 50740 1 359 . 1 . 1 80 80 ALA H H 1 8.297 0.006 . 1 . . . . . 57 A HN . 50740 1 360 . 1 . 1 80 80 ALA C C 13 177.775 0.001 . 1 . . . . . 57 A C . 50740 1 361 . 1 . 1 80 80 ALA CA C 13 52.597 0.05 . 1 . . . . . 57 A CA . 50740 1 362 . 1 . 1 80 80 ALA CB C 13 18.972 0.05 . 1 . . . . . 57 A CB . 50740 1 363 . 1 . 1 80 80 ALA N N 15 127.274 0.05 . 1 . . . . . 57 A N . 50740 1 364 . 1 . 1 81 81 SER H H 1 8.212 0.006 . 1 . . . . . 58 S HN . 50740 1 365 . 1 . 1 81 81 SER C C 13 174.797 0.001 . 1 . . . . . 58 S C . 50740 1 366 . 1 . 1 81 81 SER CA C 13 58.473 0.05 . 1 . . . . . 58 S CA . 50740 1 367 . 1 . 1 81 81 SER CB C 13 63.843 0.05 . 1 . . . . . 58 S CB . 50740 1 368 . 1 . 1 81 81 SER N N 15 115.140 0.05 . 1 . . . . . 58 S N . 50740 1 369 . 1 . 1 82 82 GLY H H 1 8.345 0.006 . 1 . . . . . 59 G HN . 50740 1 370 . 1 . 1 82 82 GLY C C 13 174.062 0.001 . 1 . . . . . 59 G C . 50740 1 371 . 1 . 1 82 82 GLY CA C 13 45.332 0.05 . 1 . . . . . 59 G CA . 50740 1 372 . 1 . 1 82 82 GLY N N 15 110.712 0.05 . 1 . . . . . 59 G N . 50740 1 373 . 1 . 1 83 83 ALA H H 1 8.073 0.006 . 1 . . . . . 60 A HN . 50740 1 374 . 1 . 1 83 83 ALA C C 13 177.890 0.001 . 1 . . . . . 60 A C . 50740 1 375 . 1 . 1 83 83 ALA CA C 13 52.654 0.05 . 1 . . . . . 60 A CA . 50740 1 376 . 1 . 1 83 83 ALA CB C 13 19.133 0.05 . 1 . . . . . 60 A CB . 50740 1 377 . 1 . 1 83 83 ALA N N 15 123.583 0.05 . 1 . . . . . 60 A N . 50740 1 378 . 1 . 1 84 84 SER H H 1 8.195 0.006 . 1 . . . . . 61 S HN . 50740 1 379 . 1 . 1 84 84 SER C C 13 174.636 0.001 . 1 . . . . . 61 S C . 50740 1 380 . 1 . 1 84 84 SER CA C 13 58.387 0.05 . 1 . . . . . 61 S CA . 50740 1 381 . 1 . 1 84 84 SER CB C 13 63.712 0.05 . 1 . . . . . 61 S CB . 50740 1 382 . 1 . 1 84 84 SER N N 15 114.599 0.05 . 1 . . . . . 61 S N . 50740 1 383 . 1 . 1 85 85 ARG H H 1 8.281 0.006 . 1 . . . . . 62 R HN . 50740 1 384 . 1 . 1 85 85 ARG C C 13 176.209 0.001 . 1 . . . . . 62 R C . 50740 1 385 . 1 . 1 85 85 ARG CA C 13 56.217 0.05 . 1 . . . . . 62 R CA . 50740 1 386 . 1 . 1 85 85 ARG CB C 13 30.667 0.05 . 1 . . . . . 62 R CB . 50740 1 387 . 1 . 1 85 85 ARG N N 15 123.009 0.05 . 1 . . . . . 62 R N . 50740 1 388 . 1 . 1 86 86 VAL H H 1 8.006 0.006 . 1 . . . . . 63 V HN . 50740 1 389 . 1 . 1 86 86 VAL C C 13 176.531 0.001 . 1 . . . . . 63 V C . 50740 1 390 . 1 . 1 86 86 VAL CA C 13 62.537 0.05 . 1 . . . . . 63 V CA . 50740 1 391 . 1 . 1 86 86 VAL CB C 13 32.694 0.05 . 1 . . . . . 63 V CB . 50740 1 392 . 1 . 1 86 86 VAL N N 15 120.530 0.05 . 1 . . . . . 63 V N . 50740 1 393 . 1 . 1 87 87 GLY H H 1 8.392 0.006 . 1 . . . . . 64 G HN . 50740 1 394 . 1 . 1 87 87 GLY C C 13 173.785 0.001 . 1 . . . . . 64 G C . 50740 1 395 . 1 . 1 87 87 GLY CA C 13 45.178 0.05 . 1 . . . . . 64 G CA . 50740 1 396 . 1 . 1 87 87 GLY N N 15 112.446 0.05 . 1 . . . . . 64 G N . 50740 1 397 . 1 . 1 88 88 ARG H H 1 8.083 0.006 . 1 . . . . . 65 R HN . 50740 1 398 . 1 . 1 88 88 ARG C C 13 176.300 0.001 . 1 . . . . . 65 R C . 50740 1 399 . 1 . 1 88 88 ARG CA C 13 56.116 0.05 . 1 . . . . . 65 R CA . 50740 1 400 . 1 . 1 88 88 ARG CB C 13 30.919 0.05 . 1 . . . . . 65 R CB . 50740 1 401 . 1 . 1 88 88 ARG N N 15 120.754 0.05 . 1 . . . . . 65 R N . 50740 1 402 . 1 . 1 89 89 VAL H H 1 8.176 0.006 . 1 . . . . . 66 V HN . 50740 1 403 . 1 . 1 89 89 VAL C C 13 176.110 0.001 . 1 . . . . . 66 V C . 50740 1 404 . 1 . 1 89 89 VAL CA C 13 62.353 0.05 . 1 . . . . . 66 V CA . 50740 1 405 . 1 . 1 89 89 VAL CB C 13 32.763 0.05 . 1 . . . . . 66 V CB . 50740 1 406 . 1 . 1 89 89 VAL N N 15 121.813 0.05 . 1 . . . . . 66 V N . 50740 1 407 . 1 . 1 90 90 ARG H H 1 8.450 0.006 . 1 . . . . . 67 R HN . 50740 1 408 . 1 . 1 90 90 ARG C C 13 176.769 0.001 . 1 . . . . . 67 R C . 50740 1 409 . 1 . 1 90 90 ARG CA C 13 56.476 0.05 . 1 . . . . . 67 R CA . 50740 1 410 . 1 . 1 90 90 ARG CB C 13 30.606 0.05 . 1 . . . . . 67 R CB . 50740 1 411 . 1 . 1 90 90 ARG N N 15 125.342 0.05 . 1 . . . . . 67 R N . 50740 1 412 . 1 . 1 91 91 GLY H H 1 8.490 0.006 . 1 . . . . . 68 G HN . 50740 1 413 . 1 . 1 91 91 GLY C C 13 174.247 0.001 . 1 . . . . . 68 G C . 50740 1 414 . 1 . 1 91 91 GLY CA C 13 45.405 0.05 . 1 . . . . . 68 G CA . 50740 1 415 . 1 . 1 91 91 GLY N N 15 110.528 0.05 . 1 . . . . . 68 G N . 50740 1 416 . 1 . 1 92 92 GLN H H 1 8.198 0.006 . 1 . . . . . 69 Q HN . 50740 1 417 . 1 . 1 92 92 GLN HE21 H 1 6.790 0.006 . 1 . . . . . 69 Q HE21 . 50740 1 418 . 1 . 1 92 92 GLN HE22 H 1 7.525 0.006 . 1 . . . . . 69 Q HE22 . 50740 1 419 . 1 . 1 92 92 GLN C C 13 176.093 0.001 . 1 . . . . . 69 Q C . 50740 1 420 . 1 . 1 92 92 GLN CA C 13 55.972 0.05 . 1 . . . . . 69 Q CA . 50740 1 421 . 1 . 1 92 92 GLN CB C 13 29.567 0.05 . 1 . . . . . 69 Q CB . 50740 1 422 . 1 . 1 92 92 GLN CG C 13 33.915 0.001 . 1 . . . . . 69 Q CG . 50740 1 423 . 1 . 1 92 92 GLN CD C 13 180.717 0.001 . 1 . . . . . 69 Q CD . 50740 1 424 . 1 . 1 92 92 GLN N N 15 119.972 0.05 . 1 . . . . . 69 Q N . 50740 1 425 . 1 . 1 92 92 GLN NE2 N 15 112.694 0.05 . 1 . . . . . 69 Q NE2 . 50740 1 426 . 1 . 1 93 93 GLU H H 1 8.555 0.006 . 1 . . . . . 70 E HN . 50740 1 427 . 1 . 1 93 93 GLU C C 13 176.573 0.001 . 1 . . . . . 70 E C . 50740 1 428 . 1 . 1 93 93 GLU CA C 13 56.884 0.05 . 1 . . . . . 70 E CA . 50740 1 429 . 1 . 1 93 93 GLU CB C 13 29.764 0.05 . 1 . . . . . 70 E CB . 50740 1 430 . 1 . 1 93 93 GLU N N 15 122.083 0.05 . 1 . . . . . 70 E N . 50740 1 431 . 1 . 1 94 94 LEU H H 1 8.161 0.006 . 1 . . . . . 71 L HN . 50740 1 432 . 1 . 1 94 94 LEU C C 13 177.191 0.001 . 1 . . . . . 71 L C . 50740 1 433 . 1 . 1 94 94 LEU CA C 13 55.172 0.05 . 1 . . . . . 71 L CA . 50740 1 434 . 1 . 1 94 94 LEU CB C 13 42.264 0.05 . 1 . . . . . 71 L CB . 50740 1 435 . 1 . 1 94 94 LEU N N 15 122.989 0.05 . 1 . . . . . 71 L N . 50740 1 436 . 1 . 1 95 95 ALA H H 1 8.153 0.006 . 1 . . . . . 72 A HN . 50740 1 437 . 1 . 1 95 95 ALA C C 13 177.579 0.001 . 1 . . . . . 72 A C . 50740 1 438 . 1 . 1 95 95 ALA CA C 13 52.533 0.05 . 1 . . . . . 72 A CA . 50740 1 439 . 1 . 1 95 95 ALA CB C 13 18.857 0.05 . 1 . . . . . 72 A CB . 50740 1 440 . 1 . 1 95 95 ALA N N 15 124.500 0.05 . 1 . . . . . 72 A N . 50740 1 441 . 1 . 1 96 96 ARG H H 1 8.182 0.006 . 1 . . . . . 73 R HN . 50740 1 442 . 1 . 1 96 96 ARG C C 13 176.860 0.001 . 1 . . . . . 73 R C . 50740 1 443 . 1 . 1 96 96 ARG CA C 13 56.359 0.05 . 1 . . . . . 73 R CA . 50740 1 444 . 1 . 1 96 96 ARG CB C 13 30.730 0.05 . 1 . . . . . 73 R CB . 50740 1 445 . 1 . 1 96 96 ARG N N 15 119.910 0.05 . 1 . . . . . 73 R N . 50740 1 446 . 1 . 1 97 97 GLY H H 1 8.309 0.006 . 1 . . . . . 74 G HN . 50740 1 447 . 1 . 1 97 97 GLY C C 13 174.020 0.001 . 1 . . . . . 74 G C . 50740 1 448 . 1 . 1 97 97 GLY CA C 13 45.246 0.05 . 1 . . . . . 74 G CA . 50740 1 449 . 1 . 1 97 97 GLY N N 15 109.690 0.05 . 1 . . . . . 74 G N . 50740 1 450 . 1 . 1 98 98 VAL H H 1 7.903 0.006 . 1 . . . . . 75 V HN . 50740 1 451 . 1 . 1 98 98 VAL C C 13 176.097 0.001 . 1 . . . . . 75 V C . 50740 1 452 . 1 . 1 98 98 VAL CA C 13 62.461 0.05 . 1 . . . . . 75 V CA . 50740 1 453 . 1 . 1 98 98 VAL CB C 13 32.760 0.05 . 1 . . . . . 75 V CB . 50740 1 454 . 1 . 1 98 98 VAL N N 15 119.432 0.05 . 1 . . . . . 75 V N . 50740 1 455 . 1 . 1 99 99 ARG H H 1 8.393 0.006 . 1 . . . . . 76 R HN . 50740 1 456 . 1 . 1 99 99 ARG C C 13 175.672 0.001 . 1 . . . . . 76 R C . 50740 1 457 . 1 . 1 99 99 ARG CA C 13 55.841 0.05 . 1 . . . . . 76 R CA . 50740 1 458 . 1 . 1 99 99 ARG CB C 13 30.868 0.05 . 1 . . . . . 76 R CB . 50740 1 459 . 1 . 1 99 99 ARG N N 15 124.886 0.05 . 1 . . . . . 76 R N . 50740 1 460 . 1 . 1 100 100 ALA H H 1 8.312 0.006 . 1 . . . . . 77 A HN . 50740 1 461 . 1 . 1 100 100 ALA C C 13 178.075 0.001 . 1 . . . . . 77 A C . 50740 1 462 . 1 . 1 100 100 ALA CA C 13 52.478 0.05 . 1 . . . . . 77 A CA . 50740 1 463 . 1 . 1 100 100 ALA CB C 13 19.191 0.05 . 1 . . . . . 77 A CB . 50740 1 464 . 1 . 1 100 100 ALA N N 15 125.932 0.05 . 1 . . . . . 77 A N . 50740 1 465 . 1 . 1 101 101 GLY H H 1 8.335 0.006 . 1 . . . . . 78 G HN . 50740 1 466 . 1 . 1 101 101 GLY C C 13 173.848 0.001 . 1 . . . . . 78 G C . 50740 1 467 . 1 . 1 101 101 GLY CA C 13 45.275 0.05 . 1 . . . . . 78 G CA . 50740 1 468 . 1 . 1 101 101 GLY N N 15 108.401 0.05 . 1 . . . . . 78 G N . 50740 1 469 . 1 . 1 102 102 ASN H H 1 8.325 0.006 . 1 . . . . . 79 N HN . 50740 1 470 . 1 . 1 102 102 ASN C C 13 175.894 0.001 . 1 . . . . . 79 N C . 50740 1 471 . 1 . 1 102 102 ASN CA C 13 53.201 0.05 . 1 . . . . . 79 N CA . 50740 1 472 . 1 . 1 102 102 ASN CB C 13 38.997 0.05 . 1 . . . . . 79 N CB . 50740 1 473 . 1 . 1 102 102 ASN N N 15 118.686 0.05 . 1 . . . . . 79 N N . 50740 1 474 . 1 . 1 103 103 GLY H H 1 8.463 0.006 . 1 . . . . . 80 G HN . 50740 1 475 . 1 . 1 103 103 GLY C C 13 174.742 0.001 . 1 . . . . . 80 G C . 50740 1 476 . 1 . 1 103 103 GLY CA C 13 45.466 0.05 . 1 . . . . . 80 G CA . 50740 1 477 . 1 . 1 103 103 GLY N N 15 109.457 0.05 . 1 . . . . . 80 G N . 50740 1 478 . 1 . 1 104 104 GLY H H 1 8.228 0.006 . 1 . . . . . 81 G HN . 50740 1 479 . 1 . 1 104 104 GLY C C 13 174.453 0.001 . 1 . . . . . 81 G C . 50740 1 480 . 1 . 1 104 104 GLY CA C 13 45.332 0.05 . 1 . . . . . 81 G CA . 50740 1 481 . 1 . 1 104 104 GLY N N 15 108.739 0.05 . 1 . . . . . 81 G N . 50740 1 482 . 1 . 1 105 105 SER H H 1 8.215 0.006 . 1 . . . . . 82 S HN . 50740 1 483 . 1 . 1 105 105 SER C C 13 174.544 0.001 . 1 . . . . . 82 S C . 50740 1 484 . 1 . 1 105 105 SER CA C 13 58.405 0.05 . 1 . . . . . 82 S CA . 50740 1 485 . 1 . 1 105 105 SER CB C 13 63.876 0.05 . 1 . . . . . 82 S CB . 50740 1 486 . 1 . 1 105 105 SER N N 15 115.711 0.05 . 1 . . . . . 82 S N . 50740 1 487 . 1 . 1 106 106 ALA H H 1 8.359 0.006 . 1 . . . . . 83 A HN . 50740 1 488 . 1 . 1 106 106 ALA C C 13 178.263 0.001 . 1 . . . . . 83 A C . 50740 1 489 . 1 . 1 106 106 ALA CA C 13 52.812 0.05 . 1 . . . . . 83 A CA . 50740 1 490 . 1 . 1 106 106 ALA CB C 13 18.816 0.05 . 1 . . . . . 83 A CB . 50740 1 491 . 1 . 1 106 106 ALA N N 15 125.807 0.05 . 1 . . . . . 83 A N . 50740 1 492 . 1 . 1 107 107 GLY H H 1 8.278 0.006 . 1 . . . . . 84 G HN . 50740 1 493 . 1 . 1 107 107 GLY C C 13 174.554 0.001 . 1 . . . . . 84 G C . 50740 1 494 . 1 . 1 107 107 GLY CA C 13 45.401 0.05 . 1 . . . . . 84 G CA . 50740 1 495 . 1 . 1 107 107 GLY N N 15 107.720 0.05 . 1 . . . . . 84 G N . 50740 1 496 . 1 . 1 108 108 THR H H 1 8.017 0.006 . 1 . . . . . 85 T HN . 50740 1 497 . 1 . 1 108 108 THR C C 13 174.875 0.001 . 1 . . . . . 85 T C . 50740 1 498 . 1 . 1 108 108 THR CA C 13 61.827 0.05 . 1 . . . . . 85 T CA . 50740 1 499 . 1 . 1 108 108 THR CB C 13 69.852 0.05 . 1 . . . . . 85 T CB . 50740 1 500 . 1 . 1 108 108 THR N N 15 112.852 0.05 . 1 . . . . . 85 T N . 50740 1 501 . 1 . 1 109 109 SER H H 1 8.323 0.006 . 1 . . . . . 86 S HN . 50740 1 502 . 1 . 1 109 109 SER C C 13 174.907 0.001 . 1 . . . . . 86 S C . 50740 1 503 . 1 . 1 109 109 SER CA C 13 58.622 0.05 . 1 . . . . . 86 S CA . 50740 1 504 . 1 . 1 109 109 SER CB C 13 63.813 0.05 . 1 . . . . . 86 S CB . 50740 1 505 . 1 . 1 109 109 SER N N 15 117.897 0.05 . 1 . . . . . 86 S N . 50740 1 506 . 1 . 1 110 110 GLY H H 1 8.349 0.006 . 1 . . . . . 87 G HN . 50740 1 507 . 1 . 1 110 110 GLY C C 13 173.826 0.001 . 1 . . . . . 87 G C . 50740 1 508 . 1 . 1 110 110 GLY CA C 13 45.246 0.05 . 1 . . . . . 87 G CA . 50740 1 509 . 1 . 1 110 110 GLY N N 15 110.715 0.05 . 1 . . . . . 87 G N . 50740 1 510 . 1 . 1 111 111 VAL H H 1 7.848 0.006 . 1 . . . . . 88 V HN . 50740 1 511 . 1 . 1 111 111 VAL C C 13 175.853 0.001 . 1 . . . . . 88 V C . 50740 1 512 . 1 . 1 111 111 VAL CA C 13 62.235 0.05 . 1 . . . . . 88 V CA . 50740 1 513 . 1 . 1 111 111 VAL CB C 13 32.738 0.05 . 1 . . . . . 88 V CB . 50740 1 514 . 1 . 1 111 111 VAL N N 15 119.089 0.05 . 1 . . . . . 88 V N . 50740 1 515 . 1 . 1 112 112 HIS H H 1 8.523 0.006 . 1 . . . . . 89 H HN . 50740 1 516 . 1 . 1 112 112 HIS C C 13 174.049 0.001 . 1 . . . . . 89 H C . 50740 1 517 . 1 . 1 112 112 HIS CA C 13 55.122 0.05 . 1 . . . . . 89 H CA . 50740 1 518 . 1 . 1 112 112 HIS CB C 13 29.194 0.05 . 1 . . . . . 89 H CB . 50740 1 519 . 1 . 1 112 112 HIS N N 15 123.249 0.05 . 1 . . . . . 89 H N . 50740 1 520 . 1 . 1 113 113 ARG H H 1 8.359 0.006 . 1 . . . . . 90 R HN . 50740 1 521 . 1 . 1 113 113 ARG C C 13 173.934 0.001 . 1 . . . . . 90 R C . 50740 1 522 . 1 . 1 113 113 ARG CA C 13 53.954 0.05 . 1 . . . . . 90 R CA . 50740 1 523 . 1 . 1 113 113 ARG CB C 13 30.102 0.05 . 1 . . . . . 90 R CB . 50740 1 524 . 1 . 1 113 113 ARG N N 15 124.788 0.05 . 1 . . . . . 90 R N . 50740 1 525 . 1 . 1 114 114 PRO C C 13 176.725 0.001 . 1 . . . . . 91 P C . 50740 1 526 . 1 . 1 114 114 PRO CA C 13 63.208 0.05 . 1 . . . . . 91 P CA . 50740 1 527 . 1 . 1 114 114 PRO CB C 13 31.992 0.05 . 1 . . . . . 91 P CB . 50740 1 528 . 1 . 1 114 114 PRO CG C 13 27.190 0.001 . 1 . . . . . 91 P CG . 50740 1 529 . 1 . 1 114 114 PRO CD C 13 50.521 0.001 . 1 . . . . . 91 P CD . 50740 1 530 . 1 . 1 114 114 PRO N N 15 136.676 0.05 . 1 . . . . . 91 P N . 50740 1 531 . 1 . 1 115 115 GLU H H 1 8.589 0.006 . 1 . . . . . 92 E HN . 50740 1 532 . 1 . 1 115 115 GLU C C 13 176.612 0.001 . 1 . . . . . 92 E C . 50740 1 533 . 1 . 1 115 115 GLU CA C 13 56.538 0.05 . 1 . . . . . 92 E CA . 50740 1 534 . 1 . 1 115 115 GLU CB C 13 30.075 0.05 . 1 . . . . . 92 E CB . 50740 1 535 . 1 . 1 115 115 GLU N N 15 121.491 0.05 . 1 . . . . . 92 E N . 50740 1 536 . 1 . 1 116 116 VAL H H 1 8.148 0.006 . 1 . . . . . 93 V HN . 50740 1 537 . 1 . 1 116 116 VAL C C 13 176.676 0.001 . 1 . . . . . 93 V C . 50740 1 538 . 1 . 1 116 116 VAL CA C 13 62.544 0.05 . 1 . . . . . 93 V CA . 50740 1 539 . 1 . 1 116 116 VAL CB C 13 32.700 0.05 . 1 . . . . . 93 V CB . 50740 1 540 . 1 . 1 116 116 VAL N N 15 121.167 0.05 . 1 . . . . . 93 V N . 50740 1 541 . 1 . 1 117 117 GLY H H 1 8.458 0.006 . 1 . . . . . 94 G HN . 50740 1 542 . 1 . 1 117 117 GLY C C 13 174.249 0.001 . 1 . . . . . 94 G C . 50740 1 543 . 1 . 1 117 117 GLY CA C 13 45.246 0.05 . 1 . . . . . 94 G CA . 50740 1 544 . 1 . 1 117 117 GLY N N 15 112.436 0.05 . 1 . . . . . 94 G N . 50740 1 545 . 1 . 1 118 118 SER H H 1 8.241 0.006 . 1 . . . . . 95 S HN . 50740 1 546 . 1 . 1 118 118 SER C C 13 175.189 0.001 . 1 . . . . . 95 S C . 50740 1 547 . 1 . 1 118 118 SER CA C 13 58.507 0.05 . 1 . . . . . 95 S CA . 50740 1 548 . 1 . 1 118 118 SER CB C 13 63.844 0.05 . 1 . . . . . 95 S CB . 50740 1 549 . 1 . 1 118 118 SER N N 15 115.657 0.05 . 1 . . . . . 95 S N . 50740 1 550 . 1 . 1 119 119 GLY H H 1 8.480 0.006 . 1 . . . . . 96 G HN . 50740 1 551 . 1 . 1 119 119 GLY C C 13 174.061 0.001 . 1 . . . . . 96 G C . 50740 1 552 . 1 . 1 119 119 GLY CA C 13 45.315 0.05 . 1 . . . . . 96 G CA . 50740 1 553 . 1 . 1 119 119 GLY N N 15 110.866 0.05 . 1 . . . . . 96 G N . 50740 1 554 . 1 . 1 120 120 ARG H H 1 8.115 0.006 . 1 . . . . . 97 R HN . 50740 1 555 . 1 . 1 120 120 ARG C C 13 176.220 0.001 . 1 . . . . . 97 R C . 50740 1 556 . 1 . 1 120 120 ARG CA C 13 55.979 0.05 . 1 . . . . . 97 R CA . 50740 1 557 . 1 . 1 120 120 ARG CB C 13 30.623 0.05 . 1 . . . . . 97 R CB . 50740 1 558 . 1 . 1 120 120 ARG N N 15 120.474 0.05 . 1 . . . . . 97 R N . 50740 1 559 . 1 . 1 121 121 GLN H H 1 8.447 0.006 . 1 . . . . . 98 Q HN . 50740 1 560 . 1 . 1 121 121 GLN C C 13 175.807 0.001 . 1 . . . . . 98 Q C . 50740 1 561 . 1 . 1 121 121 GLN CA C 13 55.818 0.05 . 1 . . . . . 98 Q CA . 50740 1 562 . 1 . 1 121 121 GLN CB C 13 29.306 0.05 . 1 . . . . . 98 Q CB . 50740 1 563 . 1 . 1 121 121 GLN CD C 13 180.401 0.001 . 1 . . . . . 98 Q CD . 50740 1 564 . 1 . 1 121 121 GLN N N 15 121.859 0.05 . 1 . . . . . 98 Q N . 50740 1 565 . 1 . 1 121 121 GLN NE2 N 15 112.267 0.05 . 1 . . . . . 98 Q NE2 . 50740 1 566 . 1 . 1 122 122 GLU H H 1 8.445 0.006 . 1 . . . . . 99 E HN . 50740 1 567 . 1 . 1 122 122 GLU C C 13 176.351 0.001 . 1 . . . . . 99 E C . 50740 1 568 . 1 . 1 122 122 GLU CA C 13 56.496 0.05 . 1 . . . . . 99 E CA . 50740 1 569 . 1 . 1 122 122 GLU CB C 13 30.333 0.05 . 1 . . . . . 99 E CB . 50740 1 570 . 1 . 1 122 122 GLU N N 15 122.698 0.05 . 1 . . . . . 99 E N . 50740 1 571 . 1 . 1 123 123 LYS H H 1 8.407 0.006 . 1 . . . . . 100 K HN . 50740 1 572 . 1 . 1 123 123 LYS C C 13 176.616 0.001 . 1 . . . . . 100 K C . 50740 1 573 . 1 . 1 123 123 LYS CA C 13 56.158 0.05 . 1 . . . . . 100 K CA . 50740 1 574 . 1 . 1 123 123 LYS CB C 13 32.825 0.05 . 1 . . . . . 100 K CB . 50740 1 575 . 1 . 1 123 123 LYS N N 15 122.395 0.05 . 1 . . . . . 100 K N . 50740 1 576 . 1 . 1 124 124 THR H H 1 8.128 0.006 . 1 . . . . . 101 T HN . 50740 1 577 . 1 . 1 124 124 THR C C 13 175.016 0.001 . 1 . . . . . 101 T C . 50740 1 578 . 1 . 1 124 124 THR CA C 13 61.795 0.05 . 1 . . . . . 101 T CA . 50740 1 579 . 1 . 1 124 124 THR CB C 13 69.961 0.05 . 1 . . . . . 101 T CB . 50740 1 580 . 1 . 1 124 124 THR N N 15 114.895 0.05 . 1 . . . . . 101 T N . 50740 1 581 . 1 . 1 125 125 GLY H H 1 8.380 0.006 . 1 . . . . . 102 G HN . 50740 1 582 . 1 . 1 125 125 GLY C C 13 174.013 0.001 . 1 . . . . . 102 G C . 50740 1 583 . 1 . 1 125 125 GLY CA C 13 45.268 0.05 . 1 . . . . . 102 G CA . 50740 1 584 . 1 . 1 125 125 GLY N N 15 110.728 0.05 . 1 . . . . . 102 G N . 50740 1 585 . 1 . 1 126 126 ASN H H 1 8.324 0.006 . 1 . . . . . 103 N HN . 50740 1 586 . 1 . 1 126 126 ASN C C 13 175.066 0.001 . 1 . . . . . 103 N C . 50740 1 587 . 1 . 1 126 126 ASN CA C 13 53.226 0.05 . 1 . . . . . 103 N CA . 50740 1 588 . 1 . 1 126 126 ASN CB C 13 38.990 0.05 . 1 . . . . . 103 N CB . 50740 1 589 . 1 . 1 126 126 ASN N N 15 118.675 0.05 . 1 . . . . . 103 N N . 50740 1 590 . 1 . 1 127 127 GLN H H 1 8.349 0.006 . 1 . . . . . 104 Q HN . 50740 1 591 . 1 . 1 127 127 GLN HE21 H 1 7.514 0.006 . 1 . . . . . 104 Q HE21 . 50740 1 592 . 1 . 1 127 127 GLN HE22 H 1 6.800 0.006 . 1 . . . . . 104 Q HE22 . 50740 1 593 . 1 . 1 127 127 GLN C C 13 175.288 0.001 . 1 . . . . . 104 Q C . 50740 1 594 . 1 . 1 127 127 GLN CA C 13 56.077 0.05 . 1 . . . . . 104 Q CA . 50740 1 595 . 1 . 1 127 127 GLN CB C 13 29.441 0.05 . 1 . . . . . 104 Q CB . 50740 1 596 . 1 . 1 127 127 GLN CD C 13 180.433 0.001 . 1 . . . . . 104 Q CD . 50740 1 597 . 1 . 1 127 127 GLN N N 15 120.924 0.05 . 1 . . . . . 104 Q N . 50740 1 598 . 1 . 1 127 127 GLN NE2 N 15 112.151 0.05 . 1 . . . . . 104 Q NE2 . 50740 1 599 . 1 . 1 128 128 THR H H 1 7.806 0.006 . 1 . . . . . 105 T HN . 50740 1 600 . 1 . 1 128 128 THR CA C 13 63.339 0.05 . 1 . . . . . 105 T CA . 50740 1 601 . 1 . 1 128 128 THR CB C 13 70.663 0.05 . 1 . . . . . 105 T CB . 50740 1 602 . 1 . 1 128 128 THR N N 15 120.559 0.05 . 1 . . . . . 105 T N . 50740 1 stop_ save_