data_27394 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27394 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for FHA-1 domain of Rv1747 from Mycobacterium tuberculosis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-01-30 _Entry.Accession_date 2018-01-30 _Entry.Last_release_date 2018-01-31 _Entry.Original_release_date 2018-01-31 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Florian Heinkel . . . . 27394 2 Leo Shen . . . . 27394 3 Melissa Richard-Greenblatt . . . . 27394 4 Yossef Av-Gay . . . . 27394 5 Joerg Gsponer . . . . 27394 6 Lawrence McIntosh . . . . 27394 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27394 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 407 27394 '15N chemical shifts' 136 27394 '1H chemical shifts' 143 27394 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 2 . . 2018-07-13 2018-01-30 update BMRB 'update entry citation' 27394 1 . . 2018-06-21 2018-01-30 original author 'original release' 27394 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 27394 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29861345 _Citation.Full_citation . _Citation.Title ; Biophysical Characterization of the Tandem FHA Domain Regulatory Module from the Mycobacteriumtuberculosis ABC Transporter Rv1747 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 26 _Citation.Journal_issue 7 _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 972 _Citation.Page_last 986 _Citation.Year 2018 _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 Florian Heinkel . . . . 27394 1 2 Leo Shen . . . . 27394 1 3 Melissa Richard-Greenblatt . . . . 27394 1 4 Mark Okon . . . . 27394 1 5 Jennifer Bui . M. . . 27394 1 6 Christine Gee . L. . . 27394 1 7 Laurie Gay . M. . . 27394 1 8 Tom Alber . . . . 27394 1 9 Yossef Av-Gay . . . . 27394 1 10 Joerg Gsponer . . . . 27394 1 11 Lawrence McIntosh . P. . . 27394 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27394 _Assembly.ID 1 _Assembly.Name 'Rv1747 FHA-1' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 16813 _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 'Rv1747 FHA-1' 1 $Rv1747_FHA-1 A . yes native no no . . . 27394 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Rv1747_FHA-1 _Entity.Sf_category entity _Entity.Sf_framecode Rv1747_FHA-1 _Entity.Entry_ID 27394 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Rv1747_FHA-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 ; GHMSQPAAPPVLTVRYEGSE RTFAAGHDVVVGRDLRADVR VAHPLISRAHLLLRFDQGRW VAIDNGSLNGLYLNNRRVPV VDIYDAQRVHIGNPDGPALD FEVGRHRGSAGRPPQTTSIR LPNLSAGAWPTDGPPQTGTL GSGQLQQLPPATTRIP ; _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 156 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP O65934 . Rv1747 . . . . . . . . . . . . . . 27394 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 1 GLY . 27394 1 2 2 HIS . 27394 1 3 3 MET . 27394 1 4 4 SER . 27394 1 5 5 GLN . 27394 1 6 6 PRO . 27394 1 7 7 ALA . 27394 1 8 8 ALA . 27394 1 9 9 PRO . 27394 1 10 10 PRO . 27394 1 11 11 VAL . 27394 1 12 12 LEU . 27394 1 13 13 THR . 27394 1 14 14 VAL . 27394 1 15 15 ARG . 27394 1 16 16 TYR . 27394 1 17 17 GLU . 27394 1 18 18 GLY . 27394 1 19 19 SER . 27394 1 20 20 GLU . 27394 1 21 21 ARG . 27394 1 22 22 THR . 27394 1 23 23 PHE . 27394 1 24 24 ALA . 27394 1 25 25 ALA . 27394 1 26 26 GLY . 27394 1 27 27 HIS . 27394 1 28 28 ASP . 27394 1 29 29 VAL . 27394 1 30 30 VAL . 27394 1 31 31 VAL . 27394 1 32 32 GLY . 27394 1 33 33 ARG . 27394 1 34 34 ASP . 27394 1 35 35 LEU . 27394 1 36 36 ARG . 27394 1 37 37 ALA . 27394 1 38 38 ASP . 27394 1 39 39 VAL . 27394 1 40 40 ARG . 27394 1 41 41 VAL . 27394 1 42 42 ALA . 27394 1 43 43 HIS . 27394 1 44 44 PRO . 27394 1 45 45 LEU . 27394 1 46 46 ILE . 27394 1 47 47 SER . 27394 1 48 48 ARG . 27394 1 49 49 ALA . 27394 1 50 50 HIS . 27394 1 51 51 LEU . 27394 1 52 52 LEU . 27394 1 53 53 LEU . 27394 1 54 54 ARG . 27394 1 55 55 PHE . 27394 1 56 56 ASP . 27394 1 57 57 GLN . 27394 1 58 58 GLY . 27394 1 59 59 ARG . 27394 1 60 60 TRP . 27394 1 61 61 VAL . 27394 1 62 62 ALA . 27394 1 63 63 ILE . 27394 1 64 64 ASP . 27394 1 65 65 ASN . 27394 1 66 66 GLY . 27394 1 67 67 SER . 27394 1 68 68 LEU . 27394 1 69 69 ASN . 27394 1 70 70 GLY . 27394 1 71 71 LEU . 27394 1 72 72 TYR . 27394 1 73 73 LEU . 27394 1 74 74 ASN . 27394 1 75 75 ASN . 27394 1 76 76 ARG . 27394 1 77 77 ARG . 27394 1 78 78 VAL . 27394 1 79 79 PRO . 27394 1 80 80 VAL . 27394 1 81 81 VAL . 27394 1 82 82 ASP . 27394 1 83 83 ILE . 27394 1 84 84 TYR . 27394 1 85 85 ASP . 27394 1 86 86 ALA . 27394 1 87 87 GLN . 27394 1 88 88 ARG . 27394 1 89 89 VAL . 27394 1 90 90 HIS . 27394 1 91 91 ILE . 27394 1 92 92 GLY . 27394 1 93 93 ASN . 27394 1 94 94 PRO . 27394 1 95 95 ASP . 27394 1 96 96 GLY . 27394 1 97 97 PRO . 27394 1 98 98 ALA . 27394 1 99 99 LEU . 27394 1 100 100 ASP . 27394 1 101 101 PHE . 27394 1 102 102 GLU . 27394 1 103 103 VAL . 27394 1 104 104 GLY . 27394 1 105 105 ARG . 27394 1 106 106 HIS . 27394 1 107 107 ARG . 27394 1 108 108 GLY . 27394 1 109 109 SER . 27394 1 110 110 ALA . 27394 1 111 111 GLY . 27394 1 112 112 ARG . 27394 1 113 113 PRO . 27394 1 114 114 PRO . 27394 1 115 115 GLN . 27394 1 116 116 THR . 27394 1 117 117 THR . 27394 1 118 118 SER . 27394 1 119 119 ILE . 27394 1 120 120 ARG . 27394 1 121 121 LEU . 27394 1 122 122 PRO . 27394 1 123 123 ASN . 27394 1 124 124 LEU . 27394 1 125 125 SER . 27394 1 126 126 ALA . 27394 1 127 127 GLY . 27394 1 128 128 ALA . 27394 1 129 129 TRP . 27394 1 130 130 PRO . 27394 1 131 131 THR . 27394 1 132 132 ASP . 27394 1 133 133 GLY . 27394 1 134 134 PRO . 27394 1 135 135 PRO . 27394 1 136 136 GLN . 27394 1 137 137 THR . 27394 1 138 138 GLY . 27394 1 139 139 THR . 27394 1 140 140 LEU . 27394 1 141 141 GLY . 27394 1 142 142 SER . 27394 1 143 143 GLY . 27394 1 144 144 GLN . 27394 1 145 145 LEU . 27394 1 146 146 GLN . 27394 1 147 147 GLN . 27394 1 148 148 LEU . 27394 1 149 149 PRO . 27394 1 150 150 PRO . 27394 1 151 151 ALA . 27394 1 152 152 THR . 27394 1 153 153 THR . 27394 1 154 154 ARG . 27394 1 155 155 ILE . 27394 1 156 156 PRO . 27394 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 27394 1 . HIS 2 2 27394 1 . MET 3 3 27394 1 . SER 4 4 27394 1 . GLN 5 5 27394 1 . PRO 6 6 27394 1 . ALA 7 7 27394 1 . ALA 8 8 27394 1 . PRO 9 9 27394 1 . PRO 10 10 27394 1 . VAL 11 11 27394 1 . LEU 12 12 27394 1 . THR 13 13 27394 1 . VAL 14 14 27394 1 . ARG 15 15 27394 1 . TYR 16 16 27394 1 . GLU 17 17 27394 1 . GLY 18 18 27394 1 . SER 19 19 27394 1 . GLU 20 20 27394 1 . ARG 21 21 27394 1 . THR 22 22 27394 1 . PHE 23 23 27394 1 . ALA 24 24 27394 1 . ALA 25 25 27394 1 . GLY 26 26 27394 1 . HIS 27 27 27394 1 . ASP 28 28 27394 1 . VAL 29 29 27394 1 . VAL 30 30 27394 1 . VAL 31 31 27394 1 . GLY 32 32 27394 1 . ARG 33 33 27394 1 . ASP 34 34 27394 1 . LEU 35 35 27394 1 . ARG 36 36 27394 1 . ALA 37 37 27394 1 . ASP 38 38 27394 1 . VAL 39 39 27394 1 . ARG 40 40 27394 1 . VAL 41 41 27394 1 . ALA 42 42 27394 1 . HIS 43 43 27394 1 . PRO 44 44 27394 1 . LEU 45 45 27394 1 . ILE 46 46 27394 1 . SER 47 47 27394 1 . ARG 48 48 27394 1 . ALA 49 49 27394 1 . HIS 50 50 27394 1 . LEU 51 51 27394 1 . LEU 52 52 27394 1 . LEU 53 53 27394 1 . ARG 54 54 27394 1 . PHE 55 55 27394 1 . ASP 56 56 27394 1 . GLN 57 57 27394 1 . GLY 58 58 27394 1 . ARG 59 59 27394 1 . TRP 60 60 27394 1 . VAL 61 61 27394 1 . ALA 62 62 27394 1 . ILE 63 63 27394 1 . ASP 64 64 27394 1 . ASN 65 65 27394 1 . GLY 66 66 27394 1 . SER 67 67 27394 1 . LEU 68 68 27394 1 . ASN 69 69 27394 1 . GLY 70 70 27394 1 . LEU 71 71 27394 1 . TYR 72 72 27394 1 . LEU 73 73 27394 1 . ASN 74 74 27394 1 . ASN 75 75 27394 1 . ARG 76 76 27394 1 . ARG 77 77 27394 1 . VAL 78 78 27394 1 . PRO 79 79 27394 1 . VAL 80 80 27394 1 . VAL 81 81 27394 1 . ASP 82 82 27394 1 . ILE 83 83 27394 1 . TYR 84 84 27394 1 . ASP 85 85 27394 1 . ALA 86 86 27394 1 . GLN 87 87 27394 1 . ARG 88 88 27394 1 . VAL 89 89 27394 1 . HIS 90 90 27394 1 . ILE 91 91 27394 1 . GLY 92 92 27394 1 . ASN 93 93 27394 1 . PRO 94 94 27394 1 . ASP 95 95 27394 1 . GLY 96 96 27394 1 . PRO 97 97 27394 1 . ALA 98 98 27394 1 . LEU 99 99 27394 1 . ASP 100 100 27394 1 . PHE 101 101 27394 1 . GLU 102 102 27394 1 . VAL 103 103 27394 1 . GLY 104 104 27394 1 . ARG 105 105 27394 1 . HIS 106 106 27394 1 . ARG 107 107 27394 1 . GLY 108 108 27394 1 . SER 109 109 27394 1 . ALA 110 110 27394 1 . GLY 111 111 27394 1 . ARG 112 112 27394 1 . PRO 113 113 27394 1 . PRO 114 114 27394 1 . GLN 115 115 27394 1 . THR 116 116 27394 1 . THR 117 117 27394 1 . SER 118 118 27394 1 . ILE 119 119 27394 1 . ARG 120 120 27394 1 . LEU 121 121 27394 1 . PRO 122 122 27394 1 . ASN 123 123 27394 1 . LEU 124 124 27394 1 . SER 125 125 27394 1 . ALA 126 126 27394 1 . GLY 127 127 27394 1 . ALA 128 128 27394 1 . TRP 129 129 27394 1 . PRO 130 130 27394 1 . THR 131 131 27394 1 . ASP 132 132 27394 1 . GLY 133 133 27394 1 . PRO 134 134 27394 1 . PRO 135 135 27394 1 . GLN 136 136 27394 1 . THR 137 137 27394 1 . GLY 138 138 27394 1 . THR 139 139 27394 1 . LEU 140 140 27394 1 . GLY 141 141 27394 1 . SER 142 142 27394 1 . GLY 143 143 27394 1 . GLN 144 144 27394 1 . LEU 145 145 27394 1 . GLN 146 146 27394 1 . GLN 147 147 27394 1 . LEU 148 148 27394 1 . PRO 149 149 27394 1 . PRO 150 150 27394 1 . ALA 151 151 27394 1 . THR 152 152 27394 1 . THR 153 153 27394 1 . ARG 154 154 27394 1 . ILE 155 155 27394 1 . PRO 156 156 27394 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27394 _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 $Rv1747_FHA-1 . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis H37Rv . . . . . . . . . . Rv1747 'FHA-1 construct spans residues 1-156 in Rv1747' 27394 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27394 _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 $Rv1747_FHA-1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Rosetta 2' . . . . . pET28MHL . . . 27394 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27394 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Rv1747 FHA-1' '[U-100% 13C; U-100% 15N]' . . 1 $Rv1747_FHA-1 . . 300 . . uM . . . . 27394 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27394 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27394 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 27394 _Sample_condition_list.ID 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' 0.1 . M 27394 1 pH 6 . pH 27394 1 pressure 1 . atm 27394 1 temperature 298 . K 27394 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27394 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27394 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27394 1 'peak picking' 27394 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27394 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27394 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27394 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27394 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27394 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27394 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27394 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27394 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 850 . . . 27394 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27394 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27394 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27394 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27394 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27394 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27394 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27394 _Chem_shift_reference.ID 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 . . . . . 27394 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27394 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27394 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27394 _Assigned_chem_shift_list.ID 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 $chemical_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' . . . 27394 1 2 '3D CBCA(CO)NH' . . . 27394 1 3 '3D HNCACB' . . . 27394 1 4 '3D HNCO' . . . 27394 1 5 '3D HN(CA)CO' . . . 27394 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 MET CA C 13 55.478 0.00 . . . . . . . 3 MET CA . 27394 1 2 . 1 1 3 3 MET CB C 13 32.284 0.00 . . . . . . . 3 MET CB . 27394 1 3 . 1 1 4 4 SER H H 1 8.446 0.00 . . . . . . . 4 SER NH . 27394 1 4 . 1 1 4 4 SER C C 13 173.992 0.00 . . . . . . . 4 SER CO . 27394 1 5 . 1 1 4 4 SER CA C 13 58.517 0.03 . . . . . . . 4 SER CA . 27394 1 6 . 1 1 4 4 SER CB C 13 63.868 0.08 . . . . . . . 4 SER CB . 27394 1 7 . 1 1 4 4 SER N N 15 117.984 0.01 . . . . . . . 4 SER N . 27394 1 8 . 1 1 5 5 GLN H H 1 8.406 0.00 . . . . . . . 5 GLN NH . 27394 1 9 . 1 1 5 5 GLN C C 13 173.882 0.00 . . . . . . . 5 GLN CO . 27394 1 10 . 1 1 5 5 GLN CA C 13 53.756 0.00 . . . . . . . 5 GLN CA . 27394 1 11 . 1 1 5 5 GLN CB C 13 29.139 0.00 . . . . . . . 5 GLN CB . 27394 1 12 . 1 1 5 5 GLN N N 15 123.021 0.01 . . . . . . . 5 GLN N . 27394 1 13 . 1 1 6 6 PRO C C 13 176.466 0.00 . . . . . . . 6 PRO CO . 27394 1 14 . 1 1 6 6 PRO CA C 13 63.168 0.03 . . . . . . . 6 PRO CA . 27394 1 15 . 1 1 6 6 PRO CB C 13 32.179 0.05 . . . . . . . 6 PRO CB . 27394 1 16 . 1 1 7 7 ALA H H 1 8.402 0.00 . . . . . . . 7 ALA NH . 27394 1 17 . 1 1 7 7 ALA C C 13 177.065 0.00 . . . . . . . 7 ALA CO . 27394 1 18 . 1 1 7 7 ALA CA C 13 52.239 0.03 . . . . . . . 7 ALA CA . 27394 1 19 . 1 1 7 7 ALA CB C 13 19.423 0.04 . . . . . . . 7 ALA CB . 27394 1 20 . 1 1 7 7 ALA N N 15 124.563 0.02 . . . . . . . 7 ALA N . 27394 1 21 . 1 1 8 8 ALA H H 1 8.232 0.00 . . . . . . . 8 ALA NH . 27394 1 22 . 1 1 8 8 ALA C C 13 174.793 0.00 . . . . . . . 8 ALA CO . 27394 1 23 . 1 1 8 8 ALA CA C 13 50.328 0.00 . . . . . . . 8 ALA CA . 27394 1 24 . 1 1 8 8 ALA CB C 13 18.256 0.00 . . . . . . . 8 ALA CB . 27394 1 25 . 1 1 8 8 ALA N N 15 124.685 0.02 . . . . . . . 8 ALA N . 27394 1 26 . 1 1 10 10 PRO C C 13 177.494 0.00 . . . . . . . 10 PRO CO . 27394 1 27 . 1 1 10 10 PRO CA C 13 62.214 0.04 . . . . . . . 10 PRO CA . 27394 1 28 . 1 1 10 10 PRO CB C 13 32.782 0.03 . . . . . . . 10 PRO CB . 27394 1 29 . 1 1 11 11 VAL H H 1 8.106 0.00 . . . . . . . 11 VAL NH . 27394 1 30 . 1 1 11 11 VAL C C 13 174.774 0.00 . . . . . . . 11 VAL CO . 27394 1 31 . 1 1 11 11 VAL CA C 13 61.222 0.04 . . . . . . . 11 VAL CA . 27394 1 32 . 1 1 11 11 VAL CB C 13 32.719 0.09 . . . . . . . 11 VAL CB . 27394 1 33 . 1 1 11 11 VAL N N 15 115.558 0.03 . . . . . . . 11 VAL N . 27394 1 34 . 1 1 12 12 LEU H H 1 8.562 0.00 . . . . . . . 12 LEU NH . 27394 1 35 . 1 1 12 12 LEU C C 13 175.656 0.01 . . . . . . . 12 LEU CO . 27394 1 36 . 1 1 12 12 LEU CA C 13 53.438 0.07 . . . . . . . 12 LEU CA . 27394 1 37 . 1 1 12 12 LEU CB C 13 43.042 0.04 . . . . . . . 12 LEU CB . 27394 1 38 . 1 1 12 12 LEU N N 15 123.268 0.03 . . . . . . . 12 LEU N . 27394 1 39 . 1 1 13 13 THR H H 1 9.260 0.00 . . . . . . . 13 THR NH . 27394 1 40 . 1 1 13 13 THR C C 13 173.372 0.00 . . . . . . . 13 THR CO . 27394 1 41 . 1 1 13 13 THR CA C 13 62.353 0.11 . . . . . . . 13 THR CA . 27394 1 42 . 1 1 13 13 THR CB C 13 69.864 0.02 . . . . . . . 13 THR CB . 27394 1 43 . 1 1 13 13 THR N N 15 124.503 0.02 . . . . . . . 13 THR N . 27394 1 44 . 1 1 14 14 VAL H H 1 9.338 0.00 . . . . . . . 14 VAL NH . 27394 1 45 . 1 1 14 14 VAL C C 13 174.913 0.00 . . . . . . . 14 VAL CO . 27394 1 46 . 1 1 14 14 VAL CA C 13 60.777 0.04 . . . . . . . 14 VAL CA . 27394 1 47 . 1 1 14 14 VAL CB C 13 34.268 0.02 . . . . . . . 14 VAL CB . 27394 1 48 . 1 1 14 14 VAL N N 15 126.649 0.02 . . . . . . . 14 VAL N . 27394 1 49 . 1 1 15 15 ARG H H 1 9.390 0.00 . . . . . . . 15 ARG NH . 27394 1 50 . 1 1 15 15 ARG C C 13 174.964 0.01 . . . . . . . 15 ARG CO . 27394 1 51 . 1 1 15 15 ARG CA C 13 54.758 0.18 . . . . . . . 15 ARG CA . 27394 1 52 . 1 1 15 15 ARG CB C 13 32.687 0.05 . . . . . . . 15 ARG CB . 27394 1 53 . 1 1 15 15 ARG N N 15 128.431 0.01 . . . . . . . 15 ARG N . 27394 1 54 . 1 1 16 16 TYR H H 1 8.294 0.00 . . . . . . . 16 TYR NH . 27394 1 55 . 1 1 16 16 TYR C C 13 174.282 0.01 . . . . . . . 16 TYR CO . 27394 1 56 . 1 1 16 16 TYR CA C 13 56.958 0.08 . . . . . . . 16 TYR CA . 27394 1 57 . 1 1 16 16 TYR CB C 13 40.281 0.03 . . . . . . . 16 TYR CB . 27394 1 58 . 1 1 16 16 TYR N N 15 123.993 0.07 . . . . . . . 16 TYR N . 27394 1 59 . 1 1 17 17 GLU H H 1 9.419 0.00 . . . . . . . 17 GLU NH . 27394 1 60 . 1 1 17 17 GLU C C 13 176.087 0.00 . . . . . . . 17 GLU CO . 27394 1 61 . 1 1 17 17 GLU CA C 13 57.056 0.06 . . . . . . . 17 GLU CA . 27394 1 62 . 1 1 17 17 GLU CB C 13 28.058 0.05 . . . . . . . 17 GLU CB . 27394 1 63 . 1 1 17 17 GLU N N 15 128.697 0.02 . . . . . . . 17 GLU N . 27394 1 64 . 1 1 18 18 GLY H H 1 8.617 0.00 . . . . . . . 18 GLY NH . 27394 1 65 . 1 1 18 18 GLY C C 13 174.269 0.01 . . . . . . . 18 GLY CO . 27394 1 66 . 1 1 18 18 GLY CA C 13 45.774 0.01 . . . . . . . 18 GLY CA . 27394 1 67 . 1 1 18 18 GLY N N 15 105.941 0.01 . . . . . . . 18 GLY N . 27394 1 68 . 1 1 19 19 SER H H 1 8.137 0.00 . . . . . . . 19 SER NH . 27394 1 69 . 1 1 19 19 SER C C 13 173.483 0.01 . . . . . . . 19 SER CO . 27394 1 70 . 1 1 19 19 SER CA C 13 57.549 0.11 . . . . . . . 19 SER CA . 27394 1 71 . 1 1 19 19 SER CB C 13 65.164 0.01 . . . . . . . 19 SER CB . 27394 1 72 . 1 1 19 19 SER N N 15 117.092 0.02 . . . . . . . 19 SER N . 27394 1 73 . 1 1 20 20 GLU H H 1 8.768 0.00 . . . . . . . 20 GLU NH . 27394 1 74 . 1 1 20 20 GLU C C 13 175.058 0.00 . . . . . . . 20 GLU CO . 27394 1 75 . 1 1 20 20 GLU CA C 13 55.235 0.09 . . . . . . . 20 GLU CA . 27394 1 76 . 1 1 20 20 GLU CB C 13 33.191 0.02 . . . . . . . 20 GLU CB . 27394 1 77 . 1 1 20 20 GLU N N 15 124.385 0.02 . . . . . . . 20 GLU N . 27394 1 78 . 1 1 21 21 ARG H H 1 8.574 0.00 . . . . . . . 21 ARG NH . 27394 1 79 . 1 1 21 21 ARG C C 13 173.719 0.00 . . . . . . . 21 ARG CO . 27394 1 80 . 1 1 21 21 ARG CA C 13 55.002 0.10 . . . . . . . 21 ARG CA . 27394 1 81 . 1 1 21 21 ARG CB C 13 35.365 0.01 . . . . . . . 21 ARG CB . 27394 1 82 . 1 1 21 21 ARG N N 15 123.770 0.03 . . . . . . . 21 ARG N . 27394 1 83 . 1 1 22 22 THR H H 1 8.057 0.00 . . . . . . . 22 THR NH . 27394 1 84 . 1 1 22 22 THR C C 13 173.208 0.00 . . . . . . . 22 THR CO . 27394 1 85 . 1 1 22 22 THR CA C 13 61.385 0.08 . . . . . . . 22 THR CA . 27394 1 86 . 1 1 22 22 THR CB C 13 70.955 0.02 . . . . . . . 22 THR CB . 27394 1 87 . 1 1 22 22 THR N N 15 117.406 0.03 . . . . . . . 22 THR N . 27394 1 88 . 1 1 23 23 PHE H H 1 9.353 0.00 . . . . . . . 23 PHE NH . 27394 1 89 . 1 1 23 23 PHE C C 13 173.462 0.03 . . . . . . . 23 PHE CO . 27394 1 90 . 1 1 23 23 PHE CA C 13 57.397 0.08 . . . . . . . 23 PHE CA . 27394 1 91 . 1 1 23 23 PHE CB C 13 43.279 0.02 . . . . . . . 23 PHE CB . 27394 1 92 . 1 1 23 23 PHE N N 15 124.573 0.03 . . . . . . . 23 PHE N . 27394 1 93 . 1 1 24 24 ALA H H 1 8.647 0.00 . . . . . . . 24 ALA NH . 27394 1 94 . 1 1 24 24 ALA C C 13 177.957 0.00 . . . . . . . 24 ALA CO . 27394 1 95 . 1 1 24 24 ALA CA C 13 50.357 0.03 . . . . . . . 24 ALA CA . 27394 1 96 . 1 1 24 24 ALA CB C 13 20.661 0.03 . . . . . . . 24 ALA CB . 27394 1 97 . 1 1 24 24 ALA N N 15 123.059 0.02 . . . . . . . 24 ALA N . 27394 1 98 . 1 1 25 25 ALA H H 1 8.954 0.00 . . . . . . . 25 ALA NH . 27394 1 99 . 1 1 25 25 ALA C C 13 178.120 0.03 . . . . . . . 25 ALA CO . 27394 1 100 . 1 1 25 25 ALA CA C 13 53.187 0.09 . . . . . . . 25 ALA CA . 27394 1 101 . 1 1 25 25 ALA CB C 13 19.400 0.02 . . . . . . . 25 ALA CB . 27394 1 102 . 1 1 25 25 ALA N N 15 122.929 0.04 . . . . . . . 25 ALA N . 27394 1 103 . 1 1 26 26 GLY H H 1 8.141 0.00 . . . . . . . 26 GLY NH . 27394 1 104 . 1 1 26 26 GLY C C 13 173.440 0.01 . . . . . . . 26 GLY CO . 27394 1 105 . 1 1 26 26 GLY CA C 13 45.577 0.02 . . . . . . . 26 GLY CA . 27394 1 106 . 1 1 26 26 GLY N N 15 108.916 0.04 . . . . . . . 26 GLY N . 27394 1 107 . 1 1 27 27 HIS H H 1 7.858 0.00 . . . . . . . 27 HIS NH . 27394 1 108 . 1 1 27 27 HIS C C 13 174.457 0.00 . . . . . . . 27 HIS CO . 27394 1 109 . 1 1 27 27 HIS CA C 13 54.911 0.08 . . . . . . . 27 HIS CA . 27394 1 110 . 1 1 27 27 HIS CB C 13 31.233 0.03 . . . . . . . 27 HIS CB . 27394 1 111 . 1 1 27 27 HIS N N 15 118.597 0.02 . . . . . . . 27 HIS N . 27394 1 112 . 1 1 28 28 ASP H H 1 8.903 0.00 . . . . . . . 28 ASP NH . 27394 1 113 . 1 1 28 28 ASP C C 13 175.927 0.01 . . . . . . . 28 ASP CO . 27394 1 114 . 1 1 28 28 ASP CA C 13 55.010 0.11 . . . . . . . 28 ASP CA . 27394 1 115 . 1 1 28 28 ASP CB C 13 40.653 0.03 . . . . . . . 28 ASP CB . 27394 1 116 . 1 1 28 28 ASP N N 15 125.823 0.02 . . . . . . . 28 ASP N . 27394 1 117 . 1 1 29 29 VAL H H 1 9.155 0.00 . . . . . . . 29 VAL NH . 27394 1 118 . 1 1 29 29 VAL C C 13 175.224 0.01 . . . . . . . 29 VAL CO . 27394 1 119 . 1 1 29 29 VAL CA C 13 61.648 0.05 . . . . . . . 29 VAL CA . 27394 1 120 . 1 1 29 29 VAL CB C 13 33.155 0.05 . . . . . . . 29 VAL CB . 27394 1 121 . 1 1 29 29 VAL N N 15 125.627 0.02 . . . . . . . 29 VAL N . 27394 1 122 . 1 1 30 30 VAL H H 1 9.783 0.00 . . . . . . . 30 VAL NH . 27394 1 123 . 1 1 30 30 VAL C C 13 176.294 0.00 . . . . . . . 30 VAL CO . 27394 1 124 . 1 1 30 30 VAL CA C 13 62.450 0.03 . . . . . . . 30 VAL CA . 27394 1 125 . 1 1 30 30 VAL CB C 13 33.973 0.18 . . . . . . . 30 VAL CB . 27394 1 126 . 1 1 30 30 VAL N N 15 127.832 0.02 . . . . . . . 30 VAL N . 27394 1 127 . 1 1 31 31 VAL H H 1 8.766 0.00 . . . . . . . 31 VAL NH . 27394 1 128 . 1 1 31 31 VAL C C 13 176.434 0.02 . . . . . . . 31 VAL CO . 27394 1 129 . 1 1 31 31 VAL CA C 13 59.222 0.07 . . . . . . . 31 VAL CA . 27394 1 130 . 1 1 31 31 VAL CB C 13 33.436 0.02 . . . . . . . 31 VAL CB . 27394 1 131 . 1 1 31 31 VAL N N 15 128.160 0.01 . . . . . . . 31 VAL N . 27394 1 132 . 1 1 32 32 GLY H H 1 8.513 0.00 . . . . . . . 32 GLY NH . 27394 1 133 . 1 1 32 32 GLY C C 13 171.179 0.00 . . . . . . . 32 GLY CO . 27394 1 134 . 1 1 32 32 GLY CA C 13 46.233 0.00 . . . . . . . 32 GLY CA . 27394 1 135 . 1 1 32 32 GLY N N 15 111.793 0.04 . . . . . . . 32 GLY N . 27394 1 136 . 1 1 35 35 LEU C C 13 178.407 0.00 . . . . . . . 35 LEU CO . 27394 1 137 . 1 1 35 35 LEU CA C 13 58.074 0.00 . . . . . . . 35 LEU CA . 27394 1 138 . 1 1 36 36 ARG H H 1 8.863 0.00 . . . . . . . 36 ARG NH . 27394 1 139 . 1 1 36 36 ARG C C 13 176.753 0.01 . . . . . . . 36 ARG CO . 27394 1 140 . 1 1 36 36 ARG CA C 13 55.208 0.03 . . . . . . . 36 ARG CA . 27394 1 141 . 1 1 36 36 ARG CB C 13 29.574 0.05 . . . . . . . 36 ARG CB . 27394 1 142 . 1 1 36 36 ARG N N 15 115.783 0.03 . . . . . . . 36 ARG N . 27394 1 143 . 1 1 37 37 ALA H H 1 7.670 0.00 . . . . . . . 37 ALA NH . 27394 1 144 . 1 1 37 37 ALA C C 13 176.600 0.03 . . . . . . . 37 ALA CO . 27394 1 145 . 1 1 37 37 ALA CA C 13 53.335 0.05 . . . . . . . 37 ALA CA . 27394 1 146 . 1 1 37 37 ALA CB C 13 18.777 0.03 . . . . . . . 37 ALA CB . 27394 1 147 . 1 1 37 37 ALA N N 15 122.820 0.03 . . . . . . . 37 ALA N . 27394 1 148 . 1 1 38 38 ASP H H 1 7.862 0.00 . . . . . . . 38 ASP NH . 27394 1 149 . 1 1 38 38 ASP C C 13 177.093 0.00 . . . . . . . 38 ASP CO . 27394 1 150 . 1 1 38 38 ASP CA C 13 57.817 0.05 . . . . . . . 38 ASP CA . 27394 1 151 . 1 1 38 38 ASP CB C 13 43.154 0.04 . . . . . . . 38 ASP CB . 27394 1 152 . 1 1 38 38 ASP N N 15 120.988 0.01 . . . . . . . 38 ASP N . 27394 1 153 . 1 1 39 39 VAL H H 1 7.812 0.00 . . . . . . . 39 VAL NH . 27394 1 154 . 1 1 39 39 VAL C C 13 173.609 0.01 . . . . . . . 39 VAL CO . 27394 1 155 . 1 1 39 39 VAL CA C 13 61.713 0.04 . . . . . . . 39 VAL CA . 27394 1 156 . 1 1 39 39 VAL CB C 13 33.328 0.02 . . . . . . . 39 VAL CB . 27394 1 157 . 1 1 39 39 VAL N N 15 116.874 0.02 . . . . . . . 39 VAL N . 27394 1 158 . 1 1 40 40 ARG H H 1 8.577 0.00 . . . . . . . 40 ARG NH . 27394 1 159 . 1 1 40 40 ARG C C 13 175.689 0.01 . . . . . . . 40 ARG CO . 27394 1 160 . 1 1 40 40 ARG CA C 13 55.431 0.10 . . . . . . . 40 ARG CA . 27394 1 161 . 1 1 40 40 ARG CB C 13 30.596 0.01 . . . . . . . 40 ARG CB . 27394 1 162 . 1 1 40 40 ARG N N 15 127.824 0.03 . . . . . . . 40 ARG N . 27394 1 163 . 1 1 41 41 VAL H H 1 7.914 0.00 . . . . . . . 41 VAL NH . 27394 1 164 . 1 1 41 41 VAL C C 13 173.904 0.01 . . . . . . . 41 VAL CO . 27394 1 165 . 1 1 41 41 VAL CA C 13 60.915 0.04 . . . . . . . 41 VAL CA . 27394 1 166 . 1 1 41 41 VAL CB C 13 32.496 0.02 . . . . . . . 41 VAL CB . 27394 1 167 . 1 1 41 41 VAL N N 15 129.620 0.02 . . . . . . . 41 VAL N . 27394 1 168 . 1 1 42 42 ALA H H 1 8.442 0.00 . . . . . . . 42 ALA NH . 27394 1 169 . 1 1 42 42 ALA C C 13 175.177 0.01 . . . . . . . 42 ALA CO . 27394 1 170 . 1 1 42 42 ALA CA C 13 51.500 0.05 . . . . . . . 42 ALA CA . 27394 1 171 . 1 1 42 42 ALA CB C 13 17.132 0.03 . . . . . . . 42 ALA CB . 27394 1 172 . 1 1 42 42 ALA N N 15 128.744 0.02 . . . . . . . 42 ALA N . 27394 1 173 . 1 1 43 43 HIS H H 1 7.330 0.00 . . . . . . . 43 HIS NH . 27394 1 174 . 1 1 43 43 HIS C C 13 174.557 0.00 . . . . . . . 43 HIS CO . 27394 1 175 . 1 1 43 43 HIS CA C 13 54.908 0.00 . . . . . . . 43 HIS CA . 27394 1 176 . 1 1 43 43 HIS CB C 13 34.492 0.00 . . . . . . . 43 HIS CB . 27394 1 177 . 1 1 43 43 HIS N N 15 125.151 0.01 . . . . . . . 43 HIS N . 27394 1 178 . 1 1 44 44 PRO C C 13 178.323 0.00 . . . . . . . 44 PRO CO . 27394 1 179 . 1 1 44 44 PRO CA C 13 64.815 0.06 . . . . . . . 44 PRO CA . 27394 1 180 . 1 1 44 44 PRO CB C 13 32.526 0.04 . . . . . . . 44 PRO CB . 27394 1 181 . 1 1 45 45 LEU H H 1 10.154 0.00 . . . . . . . 45 LEU NH . 27394 1 182 . 1 1 45 45 LEU C C 13 177.438 0.00 . . . . . . . 45 LEU CO . 27394 1 183 . 1 1 45 45 LEU CA C 13 55.820 0.06 . . . . . . . 45 LEU CA . 27394 1 184 . 1 1 45 45 LEU CB C 13 42.785 0.20 . . . . . . . 45 LEU CB . 27394 1 185 . 1 1 45 45 LEU N N 15 118.928 0.01 . . . . . . . 45 LEU N . 27394 1 186 . 1 1 46 46 ILE H H 1 8.207 0.00 . . . . . . . 46 ILE NH . 27394 1 187 . 1 1 46 46 ILE C C 13 176.461 0.00 . . . . . . . 46 ILE CO . 27394 1 188 . 1 1 46 46 ILE CA C 13 57.628 0.09 . . . . . . . 46 ILE CA . 27394 1 189 . 1 1 46 46 ILE CB C 13 35.920 0.03 . . . . . . . 46 ILE CB . 27394 1 190 . 1 1 46 46 ILE N N 15 122.209 0.01 . . . . . . . 46 ILE N . 27394 1 191 . 1 1 47 47 SER H H 1 11.583 0.00 . . . . . . . 47 SER NH . 27394 1 192 . 1 1 47 47 SER C C 13 174.966 0.00 . . . . . . . 47 SER CO . 27394 1 193 . 1 1 47 47 SER CA C 13 60.769 0.22 . . . . . . . 47 SER CA . 27394 1 194 . 1 1 47 47 SER CB C 13 64.403 0.03 . . . . . . . 47 SER CB . 27394 1 195 . 1 1 47 47 SER N N 15 127.288 0.02 . . . . . . . 47 SER N . 27394 1 196 . 1 1 48 48 ARG H H 1 9.230 0.00 . . . . . . . 48 ARG NH . 27394 1 197 . 1 1 48 48 ARG N N 15 125.136 0.02 . . . . . . . 48 ARG N . 27394 1 198 . 1 1 50 50 HIS C C 13 175.420 0.00 . . . . . . . 50 HIS CO . 27394 1 199 . 1 1 50 50 HIS CA C 13 60.580 0.08 . . . . . . . 50 HIS CA . 27394 1 200 . 1 1 50 50 HIS CB C 13 34.935 0.02 . . . . . . . 50 HIS CB . 27394 1 201 . 1 1 51 51 LEU H H 1 8.573 0.00 . . . . . . . 51 LEU NH . 27394 1 202 . 1 1 51 51 LEU C C 13 175.802 0.01 . . . . . . . 51 LEU CO . 27394 1 203 . 1 1 51 51 LEU CA C 13 52.301 0.03 . . . . . . . 51 LEU CA . 27394 1 204 . 1 1 51 51 LEU CB C 13 47.316 0.04 . . . . . . . 51 LEU CB . 27394 1 205 . 1 1 51 51 LEU N N 15 110.361 0.03 . . . . . . . 51 LEU N . 27394 1 206 . 1 1 52 52 LEU H H 1 8.594 0.01 . . . . . . . 52 LEU NH . 27394 1 207 . 1 1 52 52 LEU C C 13 175.721 0.01 . . . . . . . 52 LEU CO . 27394 1 208 . 1 1 52 52 LEU CA C 13 53.229 0.05 . . . . . . . 52 LEU CA . 27394 1 209 . 1 1 52 52 LEU CB C 13 44.890 0.03 . . . . . . . 52 LEU CB . 27394 1 210 . 1 1 52 52 LEU N N 15 120.050 0.03 . . . . . . . 52 LEU N . 27394 1 211 . 1 1 53 53 LEU H H 1 9.534 0.00 . . . . . . . 53 LEU NH . 27394 1 212 . 1 1 53 53 LEU C C 13 176.127 0.01 . . . . . . . 53 LEU CO . 27394 1 213 . 1 1 53 53 LEU CA C 13 52.641 0.15 . . . . . . . 53 LEU CA . 27394 1 214 . 1 1 53 53 LEU CB C 13 41.657 0.02 . . . . . . . 53 LEU CB . 27394 1 215 . 1 1 53 53 LEU N N 15 122.520 0.01 . . . . . . . 53 LEU N . 27394 1 216 . 1 1 54 54 ARG H H 1 8.754 0.00 . . . . . . . 54 ARG NH . 27394 1 217 . 1 1 54 54 ARG C C 13 172.879 0.00 . . . . . . . 54 ARG CO . 27394 1 218 . 1 1 54 54 ARG CA C 13 54.923 0.07 . . . . . . . 54 ARG CA . 27394 1 219 . 1 1 54 54 ARG CB C 13 35.000 0.04 . . . . . . . 54 ARG CB . 27394 1 220 . 1 1 54 54 ARG N N 15 119.811 0.02 . . . . . . . 54 ARG N . 27394 1 221 . 1 1 55 55 PHE H H 1 8.266 0.00 . . . . . . . 55 PHE NH . 27394 1 222 . 1 1 55 55 PHE C C 13 174.299 0.00 . . . . . . . 55 PHE CO . 27394 1 223 . 1 1 55 55 PHE CA C 13 57.361 0.13 . . . . . . . 55 PHE CA . 27394 1 224 . 1 1 55 55 PHE CB C 13 38.962 0.02 . . . . . . . 55 PHE CB . 27394 1 225 . 1 1 55 55 PHE N N 15 126.594 0.01 . . . . . . . 55 PHE N . 27394 1 226 . 1 1 56 56 ASP H H 1 8.353 0.00 . . . . . . . 56 ASP NH . 27394 1 227 . 1 1 56 56 ASP C C 13 173.918 0.00 . . . . . . . 56 ASP CO . 27394 1 228 . 1 1 56 56 ASP CA C 13 53.493 0.05 . . . . . . . 56 ASP CA . 27394 1 229 . 1 1 56 56 ASP CB C 13 44.895 0.03 . . . . . . . 56 ASP CB . 27394 1 230 . 1 1 56 56 ASP N N 15 129.119 0.02 . . . . . . . 56 ASP N . 27394 1 231 . 1 1 57 57 GLN H H 1 8.694 0.00 . . . . . . . 57 GLN NH . 27394 1 232 . 1 1 57 57 GLN HE21 H 1 6.769 0.00 . . . . . . . 57 GLN HE21 . 27394 1 233 . 1 1 57 57 GLN HE22 H 1 7.628 0.00 . . . . . . . 57 GLN HE22 . 27394 1 234 . 1 1 57 57 GLN C C 13 176.693 0.01 . . . . . . . 57 GLN CO . 27394 1 235 . 1 1 57 57 GLN CA C 13 56.436 0.02 . . . . . . . 57 GLN CA . 27394 1 236 . 1 1 57 57 GLN CB C 13 26.845 0.03 . . . . . . . 57 GLN CB . 27394 1 237 . 1 1 57 57 GLN N N 15 121.973 0.02 . . . . . . . 57 GLN N . 27394 1 238 . 1 1 57 57 GLN NE2 N 15 112.860 0.02 . . . . . . . 57 GLN NE2 . 27394 1 239 . 1 1 58 58 GLY H H 1 7.664 0.00 . . . . . . . 58 GLY NH . 27394 1 240 . 1 1 58 58 GLY C C 13 173.261 0.02 . . . . . . . 58 GLY CO . 27394 1 241 . 1 1 58 58 GLY CA C 13 45.930 0.01 . . . . . . . 58 GLY CA . 27394 1 242 . 1 1 58 58 GLY N N 15 102.131 0.02 . . . . . . . 58 GLY N . 27394 1 243 . 1 1 59 59 ARG H H 1 6.760 0.00 . . . . . . . 59 ARG NH . 27394 1 244 . 1 1 59 59 ARG C C 13 173.057 0.02 . . . . . . . 59 ARG CO . 27394 1 245 . 1 1 59 59 ARG CA C 13 54.822 0.06 . . . . . . . 59 ARG CA . 27394 1 246 . 1 1 59 59 ARG CB C 13 32.654 0.03 . . . . . . . 59 ARG CB . 27394 1 247 . 1 1 59 59 ARG N N 15 119.060 0.10 . . . . . . . 59 ARG N . 27394 1 248 . 1 1 60 60 TRP H H 1 8.745 0.00 . . . . . . . 60 TRP NH . 27394 1 249 . 1 1 60 60 TRP C C 13 174.839 0.01 . . . . . . . 60 TRP CO . 27394 1 250 . 1 1 60 60 TRP CA C 13 58.447 0.05 . . . . . . . 60 TRP CA . 27394 1 251 . 1 1 60 60 TRP CB C 13 30.532 0.04 . . . . . . . 60 TRP CB . 27394 1 252 . 1 1 60 60 TRP N N 15 121.790 0.04 . . . . . . . 60 TRP N . 27394 1 253 . 1 1 61 61 VAL H H 1 9.219 0.00 . . . . . . . 61 VAL NH . 27394 1 254 . 1 1 61 61 VAL C C 13 174.082 0.01 . . . . . . . 61 VAL CO . 27394 1 255 . 1 1 61 61 VAL CA C 13 59.219 0.05 . . . . . . . 61 VAL CA . 27394 1 256 . 1 1 61 61 VAL CB C 13 35.654 0.03 . . . . . . . 61 VAL CB . 27394 1 257 . 1 1 61 61 VAL N N 15 117.208 0.02 . . . . . . . 61 VAL N . 27394 1 258 . 1 1 62 62 ALA H H 1 8.736 0.00 . . . . . . . 62 ALA NH . 27394 1 259 . 1 1 62 62 ALA C C 13 175.181 0.01 . . . . . . . 62 ALA CO . 27394 1 260 . 1 1 62 62 ALA CA C 13 49.848 0.04 . . . . . . . 62 ALA CA . 27394 1 261 . 1 1 62 62 ALA CB C 13 20.414 0.04 . . . . . . . 62 ALA CB . 27394 1 262 . 1 1 62 62 ALA N N 15 123.443 0.02 . . . . . . . 62 ALA N . 27394 1 263 . 1 1 63 63 ILE H H 1 9.408 0.00 . . . . . . . 63 ILE NH . 27394 1 264 . 1 1 63 63 ILE C C 13 176.336 0.00 . . . . . . . 63 ILE CO . 27394 1 265 . 1 1 63 63 ILE CA C 13 60.743 0.05 . . . . . . . 63 ILE CA . 27394 1 266 . 1 1 63 63 ILE CB C 13 41.922 0.04 . . . . . . . 63 ILE CB . 27394 1 267 . 1 1 63 63 ILE N N 15 122.783 0.01 . . . . . . . 63 ILE N . 27394 1 268 . 1 1 64 64 ASP H H 1 8.110 0.00 . . . . . . . 64 ASP NH . 27394 1 269 . 1 1 64 64 ASP C C 13 176.317 0.00 . . . . . . . 64 ASP CO . 27394 1 270 . 1 1 64 64 ASP CA C 13 54.575 0.05 . . . . . . . 64 ASP CA . 27394 1 271 . 1 1 64 64 ASP CB C 13 40.469 0.03 . . . . . . . 64 ASP CB . 27394 1 272 . 1 1 64 64 ASP N N 15 123.368 0.03 . . . . . . . 64 ASP N . 27394 1 273 . 1 1 65 65 ASN H H 1 8.841 0.00 . . . . . . . 65 ASN NH . 27394 1 274 . 1 1 65 65 ASN C C 13 176.104 0.04 . . . . . . . 65 ASN CO . 27394 1 275 . 1 1 65 65 ASN CA C 13 51.906 0.05 . . . . . . . 65 ASN CA . 27394 1 276 . 1 1 65 65 ASN CB C 13 37.688 0.03 . . . . . . . 65 ASN CB . 27394 1 277 . 1 1 65 65 ASN N N 15 131.977 0.02 . . . . . . . 65 ASN N . 27394 1 278 . 1 1 66 66 GLY H H 1 7.995 0.00 . . . . . . . 66 GLY NH . 27394 1 279 . 1 1 66 66 GLY C C 13 175.577 0.00 . . . . . . . 66 GLY CO . 27394 1 280 . 1 1 66 66 GLY CA C 13 46.847 0.03 . . . . . . . 66 GLY CA . 27394 1 281 . 1 1 66 66 GLY N N 15 108.987 0.03 . . . . . . . 66 GLY N . 27394 1 282 . 1 1 67 67 SER H H 1 7.809 0.00 . . . . . . . 67 SER NH . 27394 1 283 . 1 1 67 67 SER C C 13 175.210 0.00 . . . . . . . 67 SER CO . 27394 1 284 . 1 1 67 67 SER CA C 13 59.199 0.05 . . . . . . . 67 SER CA . 27394 1 285 . 1 1 67 67 SER CB C 13 62.692 0.01 . . . . . . . 67 SER CB . 27394 1 286 . 1 1 67 67 SER N N 15 115.458 0.02 . . . . . . . 67 SER N . 27394 1 287 . 1 1 68 68 LEU H H 1 7.083 0.00 . . . . . . . 68 LEU NH . 27394 1 288 . 1 1 68 68 LEU C C 13 179.874 0.01 . . . . . . . 68 LEU CO . 27394 1 289 . 1 1 68 68 LEU CA C 13 58.148 0.10 . . . . . . . 68 LEU CA . 27394 1 290 . 1 1 68 68 LEU CB C 13 42.004 0.02 . . . . . . . 68 LEU CB . 27394 1 291 . 1 1 68 68 LEU N N 15 121.198 0.03 . . . . . . . 68 LEU N . 27394 1 292 . 1 1 69 69 ASN H H 1 9.009 0.00 . . . . . . . 69 ASN NH . 27394 1 293 . 1 1 69 69 ASN C C 13 178.042 0.00 . . . . . . . 69 ASN CO . 27394 1 294 . 1 1 69 69 ASN CA C 13 54.517 0.08 . . . . . . . 69 ASN CA . 27394 1 295 . 1 1 69 69 ASN CB C 13 40.791 0.04 . . . . . . . 69 ASN CB . 27394 1 296 . 1 1 69 69 ASN N N 15 112.145 0.02 . . . . . . . 69 ASN N . 27394 1 297 . 1 1 70 70 GLY H H 1 8.021 0.00 . . . . . . . 70 GLY NH . 27394 1 298 . 1 1 70 70 GLY C C 13 173.347 0.00 . . . . . . . 70 GLY CO . 27394 1 299 . 1 1 70 70 GLY CA C 13 46.976 0.03 . . . . . . . 70 GLY CA . 27394 1 300 . 1 1 70 70 GLY N N 15 106.927 0.02 . . . . . . . 70 GLY N . 27394 1 301 . 1 1 71 71 LEU H H 1 8.598 0.00 . . . . . . . 71 LEU NH . 27394 1 302 . 1 1 71 71 LEU C C 13 171.921 0.01 . . . . . . . 71 LEU CO . 27394 1 303 . 1 1 71 71 LEU CA C 13 54.926 0.08 . . . . . . . 71 LEU CA . 27394 1 304 . 1 1 71 71 LEU CB C 13 45.275 0.07 . . . . . . . 71 LEU CB . 27394 1 305 . 1 1 71 71 LEU N N 15 127.712 0.02 . . . . . . . 71 LEU N . 27394 1 306 . 1 1 72 72 TYR H H 1 9.226 0.00 . . . . . . . 72 TYR NH . 27394 1 307 . 1 1 72 72 TYR C C 13 174.306 0.00 . . . . . . . 72 TYR CO . 27394 1 308 . 1 1 72 72 TYR CA C 13 57.182 0.08 . . . . . . . 72 TYR CA . 27394 1 309 . 1 1 72 72 TYR CB C 13 42.118 0.00 . . . . . . . 72 TYR CB . 27394 1 310 . 1 1 72 72 TYR N N 15 122.402 0.03 . . . . . . . 72 TYR N . 27394 1 311 . 1 1 73 73 LEU H H 1 8.879 0.00 . . . . . . . 73 LEU NH . 27394 1 312 . 1 1 73 73 LEU C C 13 176.871 0.00 . . . . . . . 73 LEU CO . 27394 1 313 . 1 1 73 73 LEU CA C 13 53.418 0.06 . . . . . . . 73 LEU CA . 27394 1 314 . 1 1 73 73 LEU CB C 13 45.492 0.04 . . . . . . . 73 LEU CB . 27394 1 315 . 1 1 73 73 LEU N N 15 123.110 0.03 . . . . . . . 73 LEU N . 27394 1 316 . 1 1 74 74 ASN H H 1 9.873 0.00 . . . . . . . 74 ASN NH . 27394 1 317 . 1 1 74 74 ASN HD21 H 1 7.184 0.00 . . . . . . . 74 ASN HD21 . 27394 1 318 . 1 1 74 74 ASN HD22 H 1 7.774 0.00 . . . . . . . 74 ASN HD22 . 27394 1 319 . 1 1 74 74 ASN C C 13 174.604 0.01 . . . . . . . 74 ASN CO . 27394 1 320 . 1 1 74 74 ASN CA C 13 54.989 0.01 . . . . . . . 74 ASN CA . 27394 1 321 . 1 1 74 74 ASN CB C 13 37.230 0.06 . . . . . . . 74 ASN CB . 27394 1 322 . 1 1 74 74 ASN N N 15 127.926 0.04 . . . . . . . 74 ASN N . 27394 1 323 . 1 1 74 74 ASN ND2 N 15 113.467 0.00 . . . . . . . 74 ASN ND2 . 27394 1 324 . 1 1 75 75 ASN H H 1 8.995 0.00 . . . . . . . 75 ASN NH . 27394 1 325 . 1 1 75 75 ASN HD21 H 1 6.867 0.00 . . . . . . . 75 ASN HD21 . 27394 1 326 . 1 1 75 75 ASN HD22 H 1 7.483 0.00 . . . . . . . 75 ASN HD22 . 27394 1 327 . 1 1 75 75 ASN C C 13 173.783 0.01 . . . . . . . 75 ASN CO . 27394 1 328 . 1 1 75 75 ASN CA C 13 55.284 0.08 . . . . . . . 75 ASN CA . 27394 1 329 . 1 1 75 75 ASN CB C 13 37.748 0.06 . . . . . . . 75 ASN CB . 27394 1 330 . 1 1 75 75 ASN N N 15 109.374 0.02 . . . . . . . 75 ASN N . 27394 1 331 . 1 1 75 75 ASN ND2 N 15 113.052 0.01 . . . . . . . 75 ASN ND2 . 27394 1 332 . 1 1 76 76 ARG H H 1 8.024 0.00 . . . . . . . 76 ARG NH . 27394 1 333 . 1 1 76 76 ARG C C 13 174.385 0.01 . . . . . . . 76 ARG CO . 27394 1 334 . 1 1 76 76 ARG CA C 13 55.039 0.00 . . . . . . . 76 ARG CA . 27394 1 335 . 1 1 76 76 ARG CB C 13 32.468 0.03 . . . . . . . 76 ARG CB . 27394 1 336 . 1 1 76 76 ARG N N 15 120.624 0.02 . . . . . . . 76 ARG N . 27394 1 337 . 1 1 77 77 ARG H H 1 8.808 0.00 . . . . . . . 77 ARG NH . 27394 1 338 . 1 1 77 77 ARG C C 13 176.774 0.01 . . . . . . . 77 ARG CO . 27394 1 339 . 1 1 77 77 ARG CA C 13 56.225 0.04 . . . . . . . 77 ARG CA . 27394 1 340 . 1 1 77 77 ARG CB C 13 30.309 0.04 . . . . . . . 77 ARG CB . 27394 1 341 . 1 1 77 77 ARG N N 15 127.612 0.02 . . . . . . . 77 ARG N . 27394 1 342 . 1 1 78 78 VAL H H 1 8.638 0.00 . . . . . . . 78 VAL NH . 27394 1 343 . 1 1 78 78 VAL C C 13 175.643 0.00 . . . . . . . 78 VAL CO . 27394 1 344 . 1 1 78 78 VAL CA C 13 57.868 0.00 . . . . . . . 78 VAL CA . 27394 1 345 . 1 1 78 78 VAL CB C 13 34.992 0.00 . . . . . . . 78 VAL CB . 27394 1 346 . 1 1 78 78 VAL N N 15 121.196 0.01 . . . . . . . 78 VAL N . 27394 1 347 . 1 1 79 79 PRO C C 13 176.883 0.00 . . . . . . . 79 PRO CO . 27394 1 348 . 1 1 79 79 PRO CA C 13 63.893 0.05 . . . . . . . 79 PRO CA . 27394 1 349 . 1 1 79 79 PRO CB C 13 32.177 0.05 . . . . . . . 79 PRO CB . 27394 1 350 . 1 1 80 80 VAL H H 1 6.957 0.00 . . . . . . . 80 VAL NH . 27394 1 351 . 1 1 80 80 VAL C C 13 173.902 0.00 . . . . . . . 80 VAL CO . 27394 1 352 . 1 1 80 80 VAL CA C 13 59.383 0.06 . . . . . . . 80 VAL CA . 27394 1 353 . 1 1 80 80 VAL CB C 13 36.001 0.03 . . . . . . . 80 VAL CB . 27394 1 354 . 1 1 80 80 VAL N N 15 115.371 0.03 . . . . . . . 80 VAL N . 27394 1 355 . 1 1 81 81 VAL H H 1 8.894 0.00 . . . . . . . 81 VAL NH . 27394 1 356 . 1 1 81 81 VAL C C 13 174.134 0.01 . . . . . . . 81 VAL CO . 27394 1 357 . 1 1 81 81 VAL CA C 13 61.489 0.05 . . . . . . . 81 VAL CA . 27394 1 358 . 1 1 81 81 VAL CB C 13 36.521 0.09 . . . . . . . 81 VAL CB . 27394 1 359 . 1 1 81 81 VAL N N 15 123.521 0.02 . . . . . . . 81 VAL N . 27394 1 360 . 1 1 82 82 ASP H H 1 8.639 0.00 . . . . . . . 82 ASP NH . 27394 1 361 . 1 1 82 82 ASP C C 13 175.396 0.01 . . . . . . . 82 ASP CO . 27394 1 362 . 1 1 82 82 ASP CA C 13 54.905 0.04 . . . . . . . 82 ASP CA . 27394 1 363 . 1 1 82 82 ASP CB C 13 43.263 0.03 . . . . . . . 82 ASP CB . 27394 1 364 . 1 1 82 82 ASP N N 15 126.898 0.01 . . . . . . . 82 ASP N . 27394 1 365 . 1 1 83 83 ILE H H 1 8.882 0.00 . . . . . . . 83 ILE NH . 27394 1 366 . 1 1 83 83 ILE C C 13 177.027 0.00 . . . . . . . 83 ILE CO . 27394 1 367 . 1 1 83 83 ILE CA C 13 60.892 0.02 . . . . . . . 83 ILE CA . 27394 1 368 . 1 1 83 83 ILE CB C 13 37.412 0.05 . . . . . . . 83 ILE CB . 27394 1 369 . 1 1 83 83 ILE N N 15 124.790 0.03 . . . . . . . 83 ILE N . 27394 1 370 . 1 1 84 84 TYR H H 1 8.139 0.00 . . . . . . . 84 TYR NH . 27394 1 371 . 1 1 84 84 TYR C C 13 176.126 0.00 . . . . . . . 84 TYR CO . 27394 1 372 . 1 1 84 84 TYR CA C 13 59.959 0.11 . . . . . . . 84 TYR CA . 27394 1 373 . 1 1 84 84 TYR CB C 13 39.630 0.02 . . . . . . . 84 TYR CB . 27394 1 374 . 1 1 84 84 TYR N N 15 122.415 0.01 . . . . . . . 84 TYR N . 27394 1 375 . 1 1 85 85 ASP H H 1 8.155 0.00 . . . . . . . 85 ASP NH . 27394 1 376 . 1 1 85 85 ASP C C 13 173.536 0.01 . . . . . . . 85 ASP CO . 27394 1 377 . 1 1 85 85 ASP CA C 13 55.375 0.08 . . . . . . . 85 ASP CA . 27394 1 378 . 1 1 85 85 ASP CB C 13 41.972 0.01 . . . . . . . 85 ASP CB . 27394 1 379 . 1 1 85 85 ASP N N 15 117.854 0.03 . . . . . . . 85 ASP N . 27394 1 380 . 1 1 86 86 ALA H H 1 8.899 0.00 . . . . . . . 86 ALA NH . 27394 1 381 . 1 1 86 86 ALA C C 13 177.349 0.00 . . . . . . . 86 ALA CO . 27394 1 382 . 1 1 86 86 ALA CA C 13 52.525 0.02 . . . . . . . 86 ALA CA . 27394 1 383 . 1 1 86 86 ALA CB C 13 20.635 0.03 . . . . . . . 86 ALA CB . 27394 1 384 . 1 1 86 86 ALA N N 15 122.470 0.03 . . . . . . . 86 ALA N . 27394 1 385 . 1 1 87 87 GLN H H 1 8.548 0.00 . . . . . . . 87 GLN NH . 27394 1 386 . 1 1 87 87 GLN HE21 H 1 7.056 0.00 . . . . . . . 87 GLN HE21 . 27394 1 387 . 1 1 87 87 GLN HE22 H 1 7.738 0.00 . . . . . . . 87 GLN HE22 . 27394 1 388 . 1 1 87 87 GLN C C 13 173.150 0.02 . . . . . . . 87 GLN CO . 27394 1 389 . 1 1 87 87 GLN CA C 13 55.198 0.02 . . . . . . . 87 GLN CA . 27394 1 390 . 1 1 87 87 GLN CB C 13 34.468 0.03 . . . . . . . 87 GLN CB . 27394 1 391 . 1 1 87 87 GLN N N 15 119.553 0.03 . . . . . . . 87 GLN N . 27394 1 392 . 1 1 87 87 GLN NE2 N 15 112.279 0.01 . . . . . . . 87 GLN NE2 . 27394 1 393 . 1 1 88 88 ARG H H 1 8.625 0.00 . . . . . . . 88 ARG NH . 27394 1 394 . 1 1 88 88 ARG C C 13 176.421 0.00 . . . . . . . 88 ARG CO . 27394 1 395 . 1 1 88 88 ARG CA C 13 54.931 0.08 . . . . . . . 88 ARG CA . 27394 1 396 . 1 1 88 88 ARG CB C 13 32.623 0.02 . . . . . . . 88 ARG CB . 27394 1 397 . 1 1 88 88 ARG N N 15 126.002 0.03 . . . . . . . 88 ARG N . 27394 1 398 . 1 1 89 89 VAL H H 1 8.687 0.00 . . . . . . . 89 VAL NH . 27394 1 399 . 1 1 89 89 VAL C C 13 174.115 0.00 . . . . . . . 89 VAL CO . 27394 1 400 . 1 1 89 89 VAL CA C 13 58.246 0.08 . . . . . . . 89 VAL CA . 27394 1 401 . 1 1 89 89 VAL CB C 13 34.456 0.05 . . . . . . . 89 VAL CB . 27394 1 402 . 1 1 89 89 VAL N N 15 117.405 0.02 . . . . . . . 89 VAL N . 27394 1 403 . 1 1 90 90 HIS H H 1 8.799 0.00 . . . . . . . 90 HIS NH . 27394 1 404 . 1 1 90 90 HIS C C 13 174.414 0.02 . . . . . . . 90 HIS CO . 27394 1 405 . 1 1 90 90 HIS CA C 13 54.509 0.03 . . . . . . . 90 HIS CA . 27394 1 406 . 1 1 90 90 HIS CB C 13 32.483 0.03 . . . . . . . 90 HIS CB . 27394 1 407 . 1 1 90 90 HIS N N 15 116.276 0.03 . . . . . . . 90 HIS N . 27394 1 408 . 1 1 91 91 ILE H H 1 8.725 0.00 . . . . . . . 91 ILE NH . 27394 1 409 . 1 1 91 91 ILE C C 13 175.189 0.00 . . . . . . . 91 ILE CO . 27394 1 410 . 1 1 91 91 ILE CA C 13 58.925 0.07 . . . . . . . 91 ILE CA . 27394 1 411 . 1 1 91 91 ILE CB C 13 40.882 0.03 . . . . . . . 91 ILE CB . 27394 1 412 . 1 1 91 91 ILE N N 15 113.832 0.01 . . . . . . . 91 ILE N . 27394 1 413 . 1 1 92 92 GLY H H 1 8.045 0.01 . . . . . . . 92 GLY NH . 27394 1 414 . 1 1 92 92 GLY C C 13 170.995 0.05 . . . . . . . 92 GLY CO . 27394 1 415 . 1 1 92 92 GLY CA C 13 46.263 0.02 . . . . . . . 92 GLY CA . 27394 1 416 . 1 1 92 92 GLY N N 15 107.862 0.03 . . . . . . . 92 GLY N . 27394 1 417 . 1 1 93 93 ASN H H 1 7.244 0.00 . . . . . . . 93 ASN NH . 27394 1 418 . 1 1 93 93 ASN HD21 H 1 6.974 0.00 . . . . . . . 93 ASN HD21 . 27394 1 419 . 1 1 93 93 ASN HD22 H 1 7.758 0.00 . . . . . . . 93 ASN HD22 . 27394 1 420 . 1 1 93 93 ASN C C 13 173.579 0.00 . . . . . . . 93 ASN CO . 27394 1 421 . 1 1 93 93 ASN CA C 13 52.029 0.00 . . . . . . . 93 ASN CA . 27394 1 422 . 1 1 93 93 ASN CB C 13 40.922 0.00 . . . . . . . 93 ASN CB . 27394 1 423 . 1 1 93 93 ASN N N 15 115.151 0.01 . . . . . . . 93 ASN N . 27394 1 424 . 1 1 93 93 ASN ND2 N 15 112.656 0.01 . . . . . . . 93 ASN ND2 . 27394 1 425 . 1 1 94 94 PRO C C 13 174.711 0.00 . . . . . . . 94 PRO CO . 27394 1 426 . 1 1 94 94 PRO CA C 13 65.364 0.05 . . . . . . . 94 PRO CA . 27394 1 427 . 1 1 94 94 PRO CB C 13 31.155 0.02 . . . . . . . 94 PRO CB . 27394 1 428 . 1 1 95 95 ASP H H 1 7.733 0.00 . . . . . . . 95 ASP NH . 27394 1 429 . 1 1 95 95 ASP C C 13 176.702 0.00 . . . . . . . 95 ASP CO . 27394 1 430 . 1 1 95 95 ASP CA C 13 52.080 0.02 . . . . . . . 95 ASP CA . 27394 1 431 . 1 1 95 95 ASP CB C 13 40.248 0.05 . . . . . . . 95 ASP CB . 27394 1 432 . 1 1 95 95 ASP N N 15 112.545 0.01 . . . . . . . 95 ASP N . 27394 1 433 . 1 1 96 96 GLY H H 1 7.320 0.00 . . . . . . . 96 GLY NH . 27394 1 434 . 1 1 96 96 GLY C C 13 170.495 0.00 . . . . . . . 96 GLY CO . 27394 1 435 . 1 1 96 96 GLY CA C 13 43.792 0.00 . . . . . . . 96 GLY CA . 27394 1 436 . 1 1 96 96 GLY N N 15 106.583 0.02 . . . . . . . 96 GLY N . 27394 1 437 . 1 1 97 97 PRO C C 13 173.543 0.01 . . . . . . . 97 PRO CO . 27394 1 438 . 1 1 97 97 PRO CA C 13 64.371 0.16 . . . . . . . 97 PRO CA . 27394 1 439 . 1 1 97 97 PRO CB C 13 32.096 0.05 . . . . . . . 97 PRO CB . 27394 1 440 . 1 1 98 98 ALA H H 1 8.486 0.00 . . . . . . . 98 ALA NH . 27394 1 441 . 1 1 98 98 ALA C C 13 176.856 0.03 . . . . . . . 98 ALA CO . 27394 1 442 . 1 1 98 98 ALA CA C 13 50.107 0.03 . . . . . . . 98 ALA CA . 27394 1 443 . 1 1 98 98 ALA CB C 13 20.133 0.03 . . . . . . . 98 ALA CB . 27394 1 444 . 1 1 98 98 ALA N N 15 125.982 0.03 . . . . . . . 98 ALA N . 27394 1 445 . 1 1 99 99 LEU H H 1 8.295 0.00 . . . . . . . 99 LEU NH . 27394 1 446 . 1 1 99 99 LEU C C 13 174.103 0.02 . . . . . . . 99 LEU CO . 27394 1 447 . 1 1 99 99 LEU CA C 13 53.664 0.10 . . . . . . . 99 LEU CA . 27394 1 448 . 1 1 99 99 LEU CB C 13 45.193 0.02 . . . . . . . 99 LEU CB . 27394 1 449 . 1 1 99 99 LEU N N 15 119.728 0.03 . . . . . . . 99 LEU N . 27394 1 450 . 1 1 100 100 ASP H H 1 8.094 0.00 . . . . . . . 100 ASP NH . 27394 1 451 . 1 1 100 100 ASP C C 13 174.571 0.00 . . . . . . . 100 ASP CO . 27394 1 452 . 1 1 100 100 ASP CA C 13 53.292 0.02 . . . . . . . 100 ASP CA . 27394 1 453 . 1 1 100 100 ASP CB C 13 44.067 0.04 . . . . . . . 100 ASP CB . 27394 1 454 . 1 1 100 100 ASP N N 15 119.297 0.04 . . . . . . . 100 ASP N . 27394 1 455 . 1 1 101 101 PHE H H 1 8.939 0.00 . . . . . . . 101 PHE NH . 27394 1 456 . 1 1 101 101 PHE C C 13 176.070 0.01 . . . . . . . 101 PHE CO . 27394 1 457 . 1 1 101 101 PHE CA C 13 54.490 0.03 . . . . . . . 101 PHE CA . 27394 1 458 . 1 1 101 101 PHE CB C 13 42.956 0.04 . . . . . . . 101 PHE CB . 27394 1 459 . 1 1 101 101 PHE N N 15 119.832 0.03 . . . . . . . 101 PHE N . 27394 1 460 . 1 1 102 102 GLU H H 1 9.110 0.00 . . . . . . . 102 GLU NH . 27394 1 461 . 1 1 102 102 GLU C C 13 174.720 0.00 . . . . . . . 102 GLU CO . 27394 1 462 . 1 1 102 102 GLU CA C 13 55.399 0.11 . . . . . . . 102 GLU CA . 27394 1 463 . 1 1 102 102 GLU CB C 13 33.746 0.02 . . . . . . . 102 GLU CB . 27394 1 464 . 1 1 102 102 GLU N N 15 122.082 0.02 . . . . . . . 102 GLU N . 27394 1 465 . 1 1 103 103 VAL H H 1 8.874 0.00 . . . . . . . 103 VAL NH . 27394 1 466 . 1 1 103 103 VAL C C 13 177.018 0.00 . . . . . . . 103 VAL CO . 27394 1 467 . 1 1 103 103 VAL CA C 13 61.947 0.10 . . . . . . . 103 VAL CA . 27394 1 468 . 1 1 103 103 VAL CB C 13 33.699 0.00 . . . . . . . 103 VAL CB . 27394 1 469 . 1 1 103 103 VAL N N 15 124.758 0.02 . . . . . . . 103 VAL N . 27394 1 470 . 1 1 104 104 GLY H H 1 9.095 0.00 . . . . . . . 104 GLY NH . 27394 1 471 . 1 1 104 104 GLY C C 13 173.441 0.01 . . . . . . . 104 GLY CO . 27394 1 472 . 1 1 104 104 GLY CA C 13 45.723 0.02 . . . . . . . 104 GLY CA . 27394 1 473 . 1 1 104 104 GLY N N 15 114.155 0.01 . . . . . . . 104 GLY N . 27394 1 474 . 1 1 105 105 ARG H H 1 8.419 0.00 . . . . . . . 105 ARG NH . 27394 1 475 . 1 1 105 105 ARG C C 13 176.082 0.01 . . . . . . . 105 ARG CO . 27394 1 476 . 1 1 105 105 ARG CA C 13 55.907 0.06 . . . . . . . 105 ARG CA . 27394 1 477 . 1 1 105 105 ARG CB C 13 30.922 0.05 . . . . . . . 105 ARG CB . 27394 1 478 . 1 1 105 105 ARG N N 15 120.326 0.05 . . . . . . . 105 ARG N . 27394 1 479 . 1 1 106 106 HIS H H 1 8.543 0.01 . . . . . . . 106 HIS NH . 27394 1 480 . 1 1 106 106 HIS C C 13 175.002 0.03 . . . . . . . 106 HIS CO . 27394 1 481 . 1 1 106 106 HIS CA C 13 56.004 0.00 . . . . . . . 106 HIS CA . 27394 1 482 . 1 1 106 106 HIS CB C 13 30.120 0.00 . . . . . . . 106 HIS CB . 27394 1 483 . 1 1 106 106 HIS N N 15 120.542 0.02 . . . . . . . 106 HIS N . 27394 1 484 . 1 1 107 107 ARG H H 1 8.513 0.00 . . . . . . . 107 ARG NH . 27394 1 485 . 1 1 107 107 ARG C C 13 176.729 0.02 . . . . . . . 107 ARG CO . 27394 1 486 . 1 1 107 107 ARG CA C 13 56.366 0.04 . . . . . . . 107 ARG CA . 27394 1 487 . 1 1 107 107 ARG CB C 13 30.787 0.09 . . . . . . . 107 ARG CB . 27394 1 488 . 1 1 107 107 ARG N N 15 123.248 0.05 . . . . . . . 107 ARG N . 27394 1 489 . 1 1 108 108 GLY H H 1 8.522 0.01 . . . . . . . 108 GLY NH . 27394 1 490 . 1 1 108 108 GLY CA C 13 45.362 0.00 . . . . . . . 108 GLY CA . 27394 1 491 . 1 1 108 108 GLY N N 15 110.352 0.03 . . . . . . . 108 GLY N . 27394 1 492 . 1 1 109 109 SER C C 13 174.442 0.00 . . . . . . . 109 SER CO . 27394 1 493 . 1 1 109 109 SER CA C 13 58.521 0.02 . . . . . . . 109 SER CA . 27394 1 494 . 1 1 109 109 SER CB C 13 64.002 0.00 . . . . . . . 109 SER CB . 27394 1 495 . 1 1 110 110 ALA H H 1 8.432 0.00 . . . . . . . 110 ALA NH . 27394 1 496 . 1 1 110 110 ALA C C 13 178.109 0.01 . . . . . . . 110 ALA CO . 27394 1 497 . 1 1 110 110 ALA CA C 13 52.793 0.03 . . . . . . . 110 ALA CA . 27394 1 498 . 1 1 110 110 ALA CB C 13 19.252 0.03 . . . . . . . 110 ALA CB . 27394 1 499 . 1 1 110 110 ALA N N 15 125.965 0.03 . . . . . . . 110 ALA N . 27394 1 500 . 1 1 111 111 GLY H H 1 8.347 0.00 . . . . . . . 111 GLY NH . 27394 1 501 . 1 1 111 111 GLY C C 13 173.700 0.01 . . . . . . . 111 GLY CO . 27394 1 502 . 1 1 111 111 GLY CA C 13 45.217 0.01 . . . . . . . 111 GLY CA . 27394 1 503 . 1 1 111 111 GLY N N 15 107.991 0.02 . . . . . . . 111 GLY N . 27394 1 504 . 1 1 112 112 ARG H H 1 8.111 0.00 . . . . . . . 112 ARG NH . 27394 1 505 . 1 1 112 112 ARG CA C 13 53.944 0.00 . . . . . . . 112 ARG CA . 27394 1 506 . 1 1 112 112 ARG CB C 13 30.282 0.00 . . . . . . . 112 ARG CB . 27394 1 507 . 1 1 112 112 ARG N N 15 121.499 0.01 . . . . . . . 112 ARG N . 27394 1 508 . 1 1 115 115 GLN C C 13 176.248 0.02 . . . . . . . 115 GLN CO . 27394 1 509 . 1 1 115 115 GLN CA C 13 55.818 0.00 . . . . . . . 115 GLN CA . 27394 1 510 . 1 1 115 115 GLN CB C 13 29.738 0.05 . . . . . . . 115 GLN CB . 27394 1 511 . 1 1 116 116 THR H H 1 8.292 0.00 . . . . . . . 116 THR NH . 27394 1 512 . 1 1 116 116 THR C C 13 174.621 0.02 . . . . . . . 116 THR CO . 27394 1 513 . 1 1 116 116 THR CA C 13 61.862 0.08 . . . . . . . 116 THR CA . 27394 1 514 . 1 1 116 116 THR CB C 13 69.874 0.01 . . . . . . . 116 THR CB . 27394 1 515 . 1 1 116 116 THR N N 15 115.673 0.06 . . . . . . . 116 THR N . 27394 1 516 . 1 1 117 117 THR H H 1 8.217 0.00 . . . . . . . 117 THR NH . 27394 1 517 . 1 1 117 117 THR C C 13 174.427 0.01 . . . . . . . 117 THR CO . 27394 1 518 . 1 1 117 117 THR CA C 13 61.813 0.06 . . . . . . . 117 THR CA . 27394 1 519 . 1 1 117 117 THR CB C 13 69.897 0.01 . . . . . . . 117 THR CB . 27394 1 520 . 1 1 117 117 THR N N 15 116.281 0.01 . . . . . . . 117 THR N . 27394 1 521 . 1 1 118 118 SER H H 1 8.372 0.00 . . . . . . . 118 SER NH . 27394 1 522 . 1 1 118 118 SER C C 13 174.239 0.02 . . . . . . . 118 SER CO . 27394 1 523 . 1 1 118 118 SER CA C 13 58.410 0.04 . . . . . . . 118 SER CA . 27394 1 524 . 1 1 118 118 SER CB C 13 63.917 0.01 . . . . . . . 118 SER CB . 27394 1 525 . 1 1 118 118 SER N N 15 118.455 0.03 . . . . . . . 118 SER N . 27394 1 526 . 1 1 119 119 ILE H H 1 8.136 0.00 . . . . . . . 119 ILE NH . 27394 1 527 . 1 1 119 119 ILE C C 13 175.785 0.00 . . . . . . . 119 ILE CO . 27394 1 528 . 1 1 119 119 ILE CA C 13 61.210 0.03 . . . . . . . 119 ILE CA . 27394 1 529 . 1 1 119 119 ILE CB C 13 38.883 0.01 . . . . . . . 119 ILE CB . 27394 1 530 . 1 1 119 119 ILE N N 15 122.643 0.02 . . . . . . . 119 ILE N . 27394 1 531 . 1 1 120 120 ARG H H 1 8.388 0.00 . . . . . . . 120 ARG NH . 27394 1 532 . 1 1 120 120 ARG C C 13 174.815 0.90 . . . . . . . 120 ARG CO . 27394 1 533 . 1 1 120 120 ARG CA C 13 55.826 0.11 . . . . . . . 120 ARG CA . 27394 1 534 . 1 1 120 120 ARG CB C 13 30.920 0.04 . . . . . . . 120 ARG CB . 27394 1 535 . 1 1 120 120 ARG N N 15 125.648 0.02 . . . . . . . 120 ARG N . 27394 1 536 . 1 1 121 121 LEU H H 1 8.298 0.00 . . . . . . . 121 LEU NH . 27394 1 537 . 1 1 121 121 LEU CA C 13 58.707 0.00 . . . . . . . 121 LEU CA . 27394 1 538 . 1 1 121 121 LEU CB C 13 38.595 0.00 . . . . . . . 121 LEU CB . 27394 1 539 . 1 1 121 121 LEU N N 15 125.508 0.01 . . . . . . . 121 LEU N . 27394 1 540 . 1 1 122 122 PRO CA C 13 63.282 0.00 . . . . . . . 122 PRO CA . 27394 1 541 . 1 1 122 122 PRO CB C 13 32.204 0.00 . . . . . . . 122 PRO CB . 27394 1 542 . 1 1 123 123 ASN H H 1 8.446 0.00 . . . . . . . 123 ASN NH . 27394 1 543 . 1 1 123 123 ASN HD21 H 1 6.942 0.00 . . . . . . . 123 ASN HD21 . 27394 1 544 . 1 1 123 123 ASN HD22 H 1 7.627 0.00 . . . . . . . 123 ASN HD22 . 27394 1 545 . 1 1 123 123 ASN C C 13 175.304 0.00 . . . . . . . 123 ASN CO . 27394 1 546 . 1 1 123 123 ASN CA C 13 53.287 0.07 . . . . . . . 123 ASN CA . 27394 1 547 . 1 1 123 123 ASN CB C 13 38.585 0.02 . . . . . . . 123 ASN CB . 27394 1 548 . 1 1 123 123 ASN N N 15 117.985 0.01 . . . . . . . 123 ASN N . 27394 1 549 . 1 1 123 123 ASN ND2 N 15 112.775 0.02 . . . . . . . 123 ASN ND2 . 27394 1 550 . 1 1 124 124 LEU H H 1 8.253 0.00 . . . . . . . 124 LEU NH . 27394 1 551 . 1 1 124 124 LEU C C 13 177.545 0.00 . . . . . . . 124 LEU CO . 27394 1 552 . 1 1 124 124 LEU CA C 13 55.444 0.06 . . . . . . . 124 LEU CA . 27394 1 553 . 1 1 124 124 LEU CB C 13 42.197 0.05 . . . . . . . 124 LEU CB . 27394 1 554 . 1 1 124 124 LEU N N 15 123.004 0.02 . . . . . . . 124 LEU N . 27394 1 555 . 1 1 125 125 SER H H 1 8.285 0.00 . . . . . . . 125 SER NH . 27394 1 556 . 1 1 125 125 SER C C 13 174.359 0.00 . . . . . . . 125 SER CO . 27394 1 557 . 1 1 125 125 SER CA C 13 58.635 0.02 . . . . . . . 125 SER CA . 27394 1 558 . 1 1 125 125 SER CB C 13 63.850 0.01 . . . . . . . 125 SER CB . 27394 1 559 . 1 1 125 125 SER N N 15 116.303 0.05 . . . . . . . 125 SER N . 27394 1 560 . 1 1 126 126 ALA H H 1 8.253 0.00 . . . . . . . 126 ALA NH . 27394 1 561 . 1 1 126 126 ALA C C 13 178.099 0.01 . . . . . . . 126 ALA CO . 27394 1 562 . 1 1 126 126 ALA CA C 13 52.879 0.04 . . . . . . . 126 ALA CA . 27394 1 563 . 1 1 126 126 ALA CB C 13 19.164 0.06 . . . . . . . 126 ALA CB . 27394 1 564 . 1 1 126 126 ALA N N 15 125.663 0.02 . . . . . . . 126 ALA N . 27394 1 565 . 1 1 127 127 GLY H H 1 8.226 0.00 . . . . . . . 127 GLY NH . 27394 1 566 . 1 1 127 127 GLY C C 13 173.463 0.01 . . . . . . . 127 GLY CO . 27394 1 567 . 1 1 127 127 GLY CA C 13 45.224 0.00 . . . . . . . 127 GLY CA . 27394 1 568 . 1 1 127 127 GLY N N 15 107.869 0.03 . . . . . . . 127 GLY N . 27394 1 569 . 1 1 128 128 ALA H H 1 7.929 0.00 . . . . . . . 128 ALA NH . 27394 1 570 . 1 1 128 128 ALA C C 13 176.998 0.01 . . . . . . . 128 ALA CO . 27394 1 571 . 1 1 128 128 ALA CA C 13 52.202 0.02 . . . . . . . 128 ALA CA . 27394 1 572 . 1 1 128 128 ALA CB C 13 19.479 0.04 . . . . . . . 128 ALA CB . 27394 1 573 . 1 1 128 128 ALA N N 15 123.192 0.01 . . . . . . . 128 ALA N . 27394 1 574 . 1 1 129 129 TRP H H 1 8.143 0.00 . . . . . . . 129 TRP NH . 27394 1 575 . 1 1 129 129 TRP C C 13 174.690 0.00 . . . . . . . 129 TRP CO . 27394 1 576 . 1 1 129 129 TRP CA C 13 54.995 0.00 . . . . . . . 129 TRP CA . 27394 1 577 . 1 1 129 129 TRP CB C 13 29.265 0.00 . . . . . . . 129 TRP CB . 27394 1 578 . 1 1 129 129 TRP N N 15 121.932 0.02 . . . . . . . 129 TRP N . 27394 1 579 . 1 1 130 130 PRO C C 13 177.256 0.00 . . . . . . . 130 PRO CO . 27394 1 580 . 1 1 130 130 PRO CA C 13 63.436 0.03 . . . . . . . 130 PRO CA . 27394 1 581 . 1 1 130 130 PRO CB C 13 32.160 0.08 . . . . . . . 130 PRO CB . 27394 1 582 . 1 1 131 131 THR H H 1 8.204 0.00 . . . . . . . 131 THR NH . 27394 1 583 . 1 1 131 131 THR C C 13 174.522 0.01 . . . . . . . 131 THR CO . 27394 1 584 . 1 1 131 131 THR CA C 13 62.121 0.07 . . . . . . . 131 THR CA . 27394 1 585 . 1 1 131 131 THR CB C 13 69.806 0.02 . . . . . . . 131 THR CB . 27394 1 586 . 1 1 131 131 THR N N 15 113.448 0.04 . . . . . . . 131 THR N . 27394 1 587 . 1 1 132 132 ASP H H 1 8.293 0.00 . . . . . . . 132 ASP NH . 27394 1 588 . 1 1 132 132 ASP C C 13 176.159 0.00 . . . . . . . 132 ASP CO . 27394 1 589 . 1 1 132 132 ASP CA C 13 54.338 0.01 . . . . . . . 132 ASP CA . 27394 1 590 . 1 1 132 132 ASP CB C 13 41.229 0.04 . . . . . . . 132 ASP CB . 27394 1 591 . 1 1 132 132 ASP N N 15 121.671 0.02 . . . . . . . 132 ASP N . 27394 1 592 . 1 1 133 133 GLY H H 1 8.069 0.01 . . . . . . . 133 GLY NH . 27394 1 593 . 1 1 133 133 GLY C C 13 170.992 0.00 . . . . . . . 133 GLY CO . 27394 1 594 . 1 1 133 133 GLY CA C 13 44.626 0.00 . . . . . . . 133 GLY CA . 27394 1 595 . 1 1 133 133 GLY N N 15 108.820 0.01 . . . . . . . 133 GLY N . 27394 1 596 . 1 1 135 135 PRO C C 13 177.036 0.01 . . . . . . . 135 PRO CO . 27394 1 597 . 1 1 135 135 PRO CA C 13 63.095 0.05 . . . . . . . 135 PRO CA . 27394 1 598 . 1 1 135 135 PRO CB C 13 31.985 0.01 . . . . . . . 135 PRO CB . 27394 1 599 . 1 1 136 136 GLN H H 1 8.524 0.01 . . . . . . . 136 GLN NH . 27394 1 600 . 1 1 136 136 GLN C C 13 176.312 0.02 . . . . . . . 136 GLN CO . 27394 1 601 . 1 1 136 136 GLN CA C 13 55.885 0.09 . . . . . . . 136 GLN CA . 27394 1 602 . 1 1 136 136 GLN CB C 13 29.479 0.08 . . . . . . . 136 GLN CB . 27394 1 603 . 1 1 136 136 GLN N N 15 120.869 0.05 . . . . . . . 136 GLN N . 27394 1 604 . 1 1 137 137 THR H H 1 8.185 0.00 . . . . . . . 137 THR NH . 27394 1 605 . 1 1 137 137 THR C C 13 175.083 0.00 . . . . . . . 137 THR CO . 27394 1 606 . 1 1 137 137 THR CA C 13 62.028 0.07 . . . . . . . 137 THR CA . 27394 1 607 . 1 1 137 137 THR CB C 13 69.923 0.01 . . . . . . . 137 THR CB . 27394 1 608 . 1 1 137 137 THR N N 15 114.832 0.03 . . . . . . . 137 THR N . 27394 1 609 . 1 1 138 138 GLY H H 1 8.473 0.00 . . . . . . . 138 GLY NH . 27394 1 610 . 1 1 138 138 GLY C C 13 174.339 0.02 . . . . . . . 138 GLY CO . 27394 1 611 . 1 1 138 138 GLY CA C 13 45.477 0.00 . . . . . . . 138 GLY CA . 27394 1 612 . 1 1 138 138 GLY N N 15 111.129 0.03 . . . . . . . 138 GLY N . 27394 1 613 . 1 1 139 139 THR H H 1 8.126 0.00 . . . . . . . 139 THR NH . 27394 1 614 . 1 1 139 139 THR C C 13 174.809 0.01 . . . . . . . 139 THR CO . 27394 1 615 . 1 1 139 139 THR CA C 13 62.033 0.00 . . . . . . . 139 THR CA . 27394 1 616 . 1 1 139 139 THR CB C 13 69.935 0.00 . . . . . . . 139 THR CB . 27394 1 617 . 1 1 139 139 THR N N 15 113.832 0.02 . . . . . . . 139 THR N . 27394 1 618 . 1 1 140 140 LEU H H 1 8.385 0.00 . . . . . . . 140 LEU NH . 27394 1 619 . 1 1 140 140 LEU C C 13 177.955 0.01 . . . . . . . 140 LEU CO . 27394 1 620 . 1 1 140 140 LEU CA C 13 55.555 0.05 . . . . . . . 140 LEU CA . 27394 1 621 . 1 1 140 140 LEU CB C 13 42.360 0.00 . . . . . . . 140 LEU CB . 27394 1 622 . 1 1 140 140 LEU N N 15 124.707 0.04 . . . . . . . 140 LEU N . 27394 1 623 . 1 1 141 141 GLY H H 1 8.464 0.00 . . . . . . . 141 GLY NH . 27394 1 624 . 1 1 141 141 GLY C C 13 174.405 0.00 . . . . . . . 141 GLY CO . 27394 1 625 . 1 1 141 141 GLY CA C 13 45.407 0.01 . . . . . . . 141 GLY CA . 27394 1 626 . 1 1 141 141 GLY N N 15 109.918 0.03 . . . . . . . 141 GLY N . 27394 1 627 . 1 1 142 142 SER H H 1 8.299 0.00 . . . . . . . 142 SER NH . 27394 1 628 . 1 1 142 142 SER C C 13 175.389 0.00 . . . . . . . 142 SER CO . 27394 1 629 . 1 1 142 142 SER CA C 13 58.806 0.03 . . . . . . . 142 SER CA . 27394 1 630 . 1 1 142 142 SER CB C 13 63.931 0.01 . . . . . . . 142 SER CB . 27394 1 631 . 1 1 142 142 SER N N 15 115.645 0.04 . . . . . . . 142 SER N . 27394 1 632 . 1 1 143 143 GLY H H 1 8.551 0.00 . . . . . . . 143 GLY NH . 27394 1 633 . 1 1 143 143 GLY C C 13 174.214 0.01 . . . . . . . 143 GLY CO . 27394 1 634 . 1 1 143 143 GLY CA C 13 45.587 0.03 . . . . . . . 143 GLY CA . 27394 1 635 . 1 1 143 143 GLY N N 15 110.909 0.02 . . . . . . . 143 GLY N . 27394 1 636 . 1 1 144 144 GLN H H 1 8.185 0.00 . . . . . . . 144 GLN NH . 27394 1 637 . 1 1 144 144 GLN HE21 H 1 6.886 0.00 . . . . . . . 144 GLN HE21 . 27394 1 638 . 1 1 144 144 GLN HE22 H 1 7.561 0.00 . . . . . . . 144 GLN HE22 . 27394 1 639 . 1 1 144 144 GLN C C 13 176.052 0.00 . . . . . . . 144 GLN CO . 27394 1 640 . 1 1 144 144 GLN CA C 13 55.975 0.04 . . . . . . . 144 GLN CA . 27394 1 641 . 1 1 144 144 GLN CB C 13 29.566 0.04 . . . . . . . 144 GLN CB . 27394 1 642 . 1 1 144 144 GLN N N 15 119.684 0.01 . . . . . . . 144 GLN N . 27394 1 643 . 1 1 144 144 GLN NE2 N 15 112.419 0.02 . . . . . . . 144 GLN NE2 . 27394 1 644 . 1 1 145 145 LEU H H 1 8.291 0.00 . . . . . . . 145 LEU NH . 27394 1 645 . 1 1 145 145 LEU C C 13 177.294 0.01 . . . . . . . 145 LEU CO . 27394 1 646 . 1 1 145 145 LEU CA C 13 55.474 0.12 . . . . . . . 145 LEU CA . 27394 1 647 . 1 1 145 145 LEU CB C 13 42.328 0.02 . . . . . . . 145 LEU CB . 27394 1 648 . 1 1 145 145 LEU N N 15 123.097 0.04 . . . . . . . 145 LEU N . 27394 1 649 . 1 1 146 146 GLN H H 1 8.393 0.08 . . . . . . . 146 GLN NH . 27394 1 650 . 1 1 146 146 GLN C C 13 175.585 0.00 . . . . . . . 146 GLN CO . 27394 1 651 . 1 1 146 146 GLN CA C 13 55.834 0.00 . . . . . . . 146 GLN CA . 27394 1 652 . 1 1 146 146 GLN CB C 13 29.600 0.04 . . . . . . . 146 GLN CB . 27394 1 653 . 1 1 146 146 GLN N N 15 120.981 0.13 . . . . . . . 146 GLN N . 27394 1 654 . 1 1 147 147 GLN H H 1 8.370 0.00 . . . . . . . 147 GLN NH . 27394 1 655 . 1 1 147 147 GLN C C 13 175.516 0.00 . . . . . . . 147 GLN CO . 27394 1 656 . 1 1 147 147 GLN CA C 13 55.593 0.10 . . . . . . . 147 GLN CA . 27394 1 657 . 1 1 147 147 GLN CB C 13 29.661 0.05 . . . . . . . 147 GLN CB . 27394 1 658 . 1 1 147 147 GLN N N 15 121.690 0.03 . . . . . . . 147 GLN N . 27394 1 659 . 1 1 148 148 LEU H H 1 8.356 0.00 . . . . . . . 148 LEU NH . 27394 1 660 . 1 1 148 148 LEU C C 13 174.750 0.00 . . . . . . . 148 LEU CO . 27394 1 661 . 1 1 148 148 LEU CA C 13 53.114 0.00 . . . . . . . 148 LEU CA . 27394 1 662 . 1 1 148 148 LEU CB C 13 41.640 0.00 . . . . . . . 148 LEU CB . 27394 1 663 . 1 1 148 148 LEU N N 15 125.381 0.03 . . . . . . . 148 LEU N . 27394 1 664 . 1 1 150 150 PRO C C 13 176.815 0.00 . . . . . . . 150 PRO CO . 27394 1 665 . 1 1 150 150 PRO CA C 13 62.986 0.04 . . . . . . . 150 PRO CA . 27394 1 666 . 1 1 150 150 PRO CB C 13 32.090 0.06 . . . . . . . 150 PRO CB . 27394 1 667 . 1 1 151 151 ALA H H 1 8.465 0.00 . . . . . . . 151 ALA NH . 27394 1 668 . 1 1 151 151 ALA C C 13 178.086 0.00 . . . . . . . 151 ALA CO . 27394 1 669 . 1 1 151 151 ALA CA C 13 52.683 0.03 . . . . . . . 151 ALA CA . 27394 1 670 . 1 1 151 151 ALA CB C 13 19.269 0.04 . . . . . . . 151 ALA CB . 27394 1 671 . 1 1 151 151 ALA N N 15 124.314 0.01 . . . . . . . 151 ALA N . 27394 1 672 . 1 1 152 152 THR H H 1 8.146 0.00 . . . . . . . 152 THR NH . 27394 1 673 . 1 1 152 152 THR C C 13 174.643 0.00 . . . . . . . 152 THR CO . 27394 1 674 . 1 1 152 152 THR CA C 13 61.870 0.09 . . . . . . . 152 THR CA . 27394 1 675 . 1 1 152 152 THR CB C 13 69.864 0.00 . . . . . . . 152 THR CB . 27394 1 676 . 1 1 152 152 THR N N 15 113.101 0.03 . . . . . . . 152 THR N . 27394 1 677 . 1 1 153 153 THR H H 1 8.139 0.00 . . . . . . . 153 THR NH . 27394 1 678 . 1 1 153 153 THR C C 13 174.073 0.02 . . . . . . . 153 THR CO . 27394 1 679 . 1 1 153 153 THR CA C 13 62.013 0.00 . . . . . . . 153 THR CA . 27394 1 680 . 1 1 153 153 THR CB C 13 69.887 0.00 . . . . . . . 153 THR CB . 27394 1 681 . 1 1 153 153 THR N N 15 116.818 0.02 . . . . . . . 153 THR N . 27394 1 682 . 1 1 154 154 ARG H H 1 8.335 0.00 . . . . . . . 154 ARG NH . 27394 1 683 . 1 1 154 154 ARG C C 13 175.637 0.00 . . . . . . . 154 ARG CO . 27394 1 684 . 1 1 154 154 ARG CA C 13 56.046 0.00 . . . . . . . 154 ARG CA . 27394 1 685 . 1 1 154 154 ARG CB C 13 30.939 0.00 . . . . . . . 154 ARG CB . 27394 1 686 . 1 1 154 154 ARG N N 15 124.283 0.04 . . . . . . . 154 ARG N . 27394 1 stop_ save_