data_52544 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52544 _Entry.Title ; Backbone resonance assignemnts of HUWE1 HECT domain N-lobe truncation D4141-4216 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-07-10 _Entry.Accession_date 2024-07-10 _Entry.Last_release_date 2024-07-11 _Entry.Original_release_date 2024-07-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Haoran Zhang . . . 0000-0002-4104-7062 52544 2 Yan Li . . . 0000-0003-1963-839X 52544 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52544 spectral_peak_list 5 52544 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 538 52544 '15N chemical shifts' 179 52544 '1H chemical shifts' 179 52544 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 . . 2024-07-16 . original BMRB . 52544 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52542 'Backbone resonance assignemnts of full-length HUWE1 HECT domain N-lobe (3993-4254)' 52544 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52544 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone resonance assignemnts of HUWE1 HECT domain N-lobe truncation D4141-4216 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Haoran Zhang . . . . 52544 1 2 Yan Li . . . . 52544 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52544 _Assembly.ID 1 _Assembly.Name 'HUWE1 HECT domain N-lobe truncation D4141-4216' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'HUWE1 HECT domain N-lobe truncation D4141-4216' 1 $entity_1 . . yes native no no . . . 52544 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52544 _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 ; GPGSDFDVKRKYFRQELERL DEGLRKEDMAVHVRRDHVFE DSYRELHRKSPEEMKNRLYI VFEGEEGQDAGGLLREWYMI ISREMFNPMYALFRTSPGDR VTYTINPSSHCNPNHLSYFK FVGRIVAKAVYDNRLLECYF TRSFYKHILGKSGGGGSGAI RKQLAAFLEGFYEIIPKRLI SIFTEQELELLISGL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Original residues 4141-4216 in the full-length HUWE1 HECT domain N-lobe (sequence 'VRYTDMESEDYHFYQGLVYLLENDVSTLGYDLTFSTEVQEFGVCEVRDLKPNGANILVTEENKKEYVHLVCQMRMT') was replaced with a 'GGGGS' linker in this truncated version of HUWE1 HECT domain N-lobe. ; _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 195 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 Uniprot Q7Z6Z7 . HUWE1 . . . . . . . . . . . . . . 52544 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 . GLY . 52544 1 2 . PRO . 52544 1 3 . GLY . 52544 1 4 . SER . 52544 1 5 . ASP . 52544 1 6 . PHE . 52544 1 7 . ASP . 52544 1 8 . VAL . 52544 1 9 . LYS . 52544 1 10 . ARG . 52544 1 11 . LYS . 52544 1 12 . TYR . 52544 1 13 . PHE . 52544 1 14 . ARG . 52544 1 15 . GLN . 52544 1 16 . GLU . 52544 1 17 . LEU . 52544 1 18 . GLU . 52544 1 19 . ARG . 52544 1 20 . LEU . 52544 1 21 . ASP . 52544 1 22 . GLU . 52544 1 23 . GLY . 52544 1 24 . LEU . 52544 1 25 . ARG . 52544 1 26 . LYS . 52544 1 27 . GLU . 52544 1 28 . ASP . 52544 1 29 . MET . 52544 1 30 . ALA . 52544 1 31 . VAL . 52544 1 32 . HIS . 52544 1 33 . VAL . 52544 1 34 . ARG . 52544 1 35 . ARG . 52544 1 36 . ASP . 52544 1 37 . HIS . 52544 1 38 . VAL . 52544 1 39 . PHE . 52544 1 40 . GLU . 52544 1 41 . ASP . 52544 1 42 . SER . 52544 1 43 . TYR . 52544 1 44 . ARG . 52544 1 45 . GLU . 52544 1 46 . LEU . 52544 1 47 . HIS . 52544 1 48 . ARG . 52544 1 49 . LYS . 52544 1 50 . SER . 52544 1 51 . PRO . 52544 1 52 . GLU . 52544 1 53 . GLU . 52544 1 54 . MET . 52544 1 55 . LYS . 52544 1 56 . ASN . 52544 1 57 . ARG . 52544 1 58 . LEU . 52544 1 59 . TYR . 52544 1 60 . ILE . 52544 1 61 . VAL . 52544 1 62 . PHE . 52544 1 63 . GLU . 52544 1 64 . GLY . 52544 1 65 . GLU . 52544 1 66 . GLU . 52544 1 67 . GLY . 52544 1 68 . GLN . 52544 1 69 . ASP . 52544 1 70 . ALA . 52544 1 71 . GLY . 52544 1 72 . GLY . 52544 1 73 . LEU . 52544 1 74 . LEU . 52544 1 75 . ARG . 52544 1 76 . GLU . 52544 1 77 . TRP . 52544 1 78 . TYR . 52544 1 79 . MET . 52544 1 80 . ILE . 52544 1 81 . ILE . 52544 1 82 . SER . 52544 1 83 . ARG . 52544 1 84 . GLU . 52544 1 85 . MET . 52544 1 86 . PHE . 52544 1 87 . ASN . 52544 1 88 . PRO . 52544 1 89 . MET . 52544 1 90 . TYR . 52544 1 91 . ALA . 52544 1 92 . LEU . 52544 1 93 . PHE . 52544 1 94 . ARG . 52544 1 95 . THR . 52544 1 96 . SER . 52544 1 97 . PRO . 52544 1 98 . GLY . 52544 1 99 . ASP . 52544 1 100 . ARG . 52544 1 101 . VAL . 52544 1 102 . THR . 52544 1 103 . TYR . 52544 1 104 . THR . 52544 1 105 . ILE . 52544 1 106 . ASN . 52544 1 107 . PRO . 52544 1 108 . SER . 52544 1 109 . SER . 52544 1 110 . HIS . 52544 1 111 . CYS . 52544 1 112 . ASN . 52544 1 113 . PRO . 52544 1 114 . ASN . 52544 1 115 . HIS . 52544 1 116 . LEU . 52544 1 117 . SER . 52544 1 118 . TYR . 52544 1 119 . PHE . 52544 1 120 . LYS . 52544 1 121 . PHE . 52544 1 122 . VAL . 52544 1 123 . GLY . 52544 1 124 . ARG . 52544 1 125 . ILE . 52544 1 126 . VAL . 52544 1 127 . ALA . 52544 1 128 . LYS . 52544 1 129 . ALA . 52544 1 130 . VAL . 52544 1 131 . TYR . 52544 1 132 . ASP . 52544 1 133 . ASN . 52544 1 134 . ARG . 52544 1 135 . LEU . 52544 1 136 . LEU . 52544 1 137 . GLU . 52544 1 138 . CYS . 52544 1 139 . TYR . 52544 1 140 . PHE . 52544 1 141 . THR . 52544 1 142 . ARG . 52544 1 143 . SER . 52544 1 144 . PHE . 52544 1 145 . TYR . 52544 1 146 . LYS . 52544 1 147 . HIS . 52544 1 148 . ILE . 52544 1 149 . LEU . 52544 1 150 . GLY . 52544 1 151 . LYS . 52544 1 152 . SER . 52544 1 153 . GLY . 52544 1 154 . GLY . 52544 1 155 . GLY . 52544 1 156 . GLY . 52544 1 157 . SER . 52544 1 158 . GLY . 52544 1 159 . ALA . 52544 1 160 . ILE . 52544 1 161 . ARG . 52544 1 162 . LYS . 52544 1 163 . GLN . 52544 1 164 . LEU . 52544 1 165 . ALA . 52544 1 166 . ALA . 52544 1 167 . PHE . 52544 1 168 . LEU . 52544 1 169 . GLU . 52544 1 170 . GLY . 52544 1 171 . PHE . 52544 1 172 . TYR . 52544 1 173 . GLU . 52544 1 174 . ILE . 52544 1 175 . ILE . 52544 1 176 . PRO . 52544 1 177 . LYS . 52544 1 178 . ARG . 52544 1 179 . LEU . 52544 1 180 . ILE . 52544 1 181 . SER . 52544 1 182 . ILE . 52544 1 183 . PHE . 52544 1 184 . THR . 52544 1 185 . GLU . 52544 1 186 . GLN . 52544 1 187 . GLU . 52544 1 188 . LEU . 52544 1 189 . GLU . 52544 1 190 . LEU . 52544 1 191 . LEU . 52544 1 192 . ILE . 52544 1 193 . SER . 52544 1 194 . GLY . 52544 1 195 . LEU . 52544 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 52544 1 . PRO 2 2 52544 1 . GLY 3 3 52544 1 . SER 4 4 52544 1 . ASP 5 5 52544 1 . PHE 6 6 52544 1 . ASP 7 7 52544 1 . VAL 8 8 52544 1 . LYS 9 9 52544 1 . ARG 10 10 52544 1 . LYS 11 11 52544 1 . TYR 12 12 52544 1 . PHE 13 13 52544 1 . ARG 14 14 52544 1 . GLN 15 15 52544 1 . GLU 16 16 52544 1 . LEU 17 17 52544 1 . GLU 18 18 52544 1 . ARG 19 19 52544 1 . LEU 20 20 52544 1 . ASP 21 21 52544 1 . GLU 22 22 52544 1 . GLY 23 23 52544 1 . LEU 24 24 52544 1 . ARG 25 25 52544 1 . LYS 26 26 52544 1 . GLU 27 27 52544 1 . ASP 28 28 52544 1 . MET 29 29 52544 1 . ALA 30 30 52544 1 . VAL 31 31 52544 1 . HIS 32 32 52544 1 . VAL 33 33 52544 1 . ARG 34 34 52544 1 . ARG 35 35 52544 1 . ASP 36 36 52544 1 . HIS 37 37 52544 1 . VAL 38 38 52544 1 . PHE 39 39 52544 1 . GLU 40 40 52544 1 . ASP 41 41 52544 1 . SER 42 42 52544 1 . TYR 43 43 52544 1 . ARG 44 44 52544 1 . GLU 45 45 52544 1 . LEU 46 46 52544 1 . HIS 47 47 52544 1 . ARG 48 48 52544 1 . LYS 49 49 52544 1 . SER 50 50 52544 1 . PRO 51 51 52544 1 . GLU 52 52 52544 1 . GLU 53 53 52544 1 . MET 54 54 52544 1 . LYS 55 55 52544 1 . ASN 56 56 52544 1 . ARG 57 57 52544 1 . LEU 58 58 52544 1 . TYR 59 59 52544 1 . ILE 60 60 52544 1 . VAL 61 61 52544 1 . PHE 62 62 52544 1 . GLU 63 63 52544 1 . GLY 64 64 52544 1 . GLU 65 65 52544 1 . GLU 66 66 52544 1 . GLY 67 67 52544 1 . GLN 68 68 52544 1 . ASP 69 69 52544 1 . ALA 70 70 52544 1 . GLY 71 71 52544 1 . GLY 72 72 52544 1 . LEU 73 73 52544 1 . LEU 74 74 52544 1 . ARG 75 75 52544 1 . GLU 76 76 52544 1 . TRP 77 77 52544 1 . TYR 78 78 52544 1 . MET 79 79 52544 1 . ILE 80 80 52544 1 . ILE 81 81 52544 1 . SER 82 82 52544 1 . ARG 83 83 52544 1 . GLU 84 84 52544 1 . MET 85 85 52544 1 . PHE 86 86 52544 1 . ASN 87 87 52544 1 . PRO 88 88 52544 1 . MET 89 89 52544 1 . TYR 90 90 52544 1 . ALA 91 91 52544 1 . LEU 92 92 52544 1 . PHE 93 93 52544 1 . ARG 94 94 52544 1 . THR 95 95 52544 1 . SER 96 96 52544 1 . PRO 97 97 52544 1 . GLY 98 98 52544 1 . ASP 99 99 52544 1 . ARG 100 100 52544 1 . VAL 101 101 52544 1 . THR 102 102 52544 1 . TYR 103 103 52544 1 . THR 104 104 52544 1 . ILE 105 105 52544 1 . ASN 106 106 52544 1 . PRO 107 107 52544 1 . SER 108 108 52544 1 . SER 109 109 52544 1 . HIS 110 110 52544 1 . CYS 111 111 52544 1 . ASN 112 112 52544 1 . PRO 113 113 52544 1 . ASN 114 114 52544 1 . HIS 115 115 52544 1 . LEU 116 116 52544 1 . SER 117 117 52544 1 . TYR 118 118 52544 1 . PHE 119 119 52544 1 . LYS 120 120 52544 1 . PHE 121 121 52544 1 . VAL 122 122 52544 1 . GLY 123 123 52544 1 . ARG 124 124 52544 1 . ILE 125 125 52544 1 . VAL 126 126 52544 1 . ALA 127 127 52544 1 . LYS 128 128 52544 1 . ALA 129 129 52544 1 . VAL 130 130 52544 1 . TYR 131 131 52544 1 . ASP 132 132 52544 1 . ASN 133 133 52544 1 . ARG 134 134 52544 1 . LEU 135 135 52544 1 . LEU 136 136 52544 1 . GLU 137 137 52544 1 . CYS 138 138 52544 1 . TYR 139 139 52544 1 . PHE 140 140 52544 1 . THR 141 141 52544 1 . ARG 142 142 52544 1 . SER 143 143 52544 1 . PHE 144 144 52544 1 . TYR 145 145 52544 1 . LYS 146 146 52544 1 . HIS 147 147 52544 1 . ILE 148 148 52544 1 . LEU 149 149 52544 1 . GLY 150 150 52544 1 . LYS 151 151 52544 1 . SER 152 152 52544 1 . GLY 153 153 52544 1 . GLY 154 154 52544 1 . GLY 155 155 52544 1 . GLY 156 156 52544 1 . SER 157 157 52544 1 . GLY 158 158 52544 1 . ALA 159 159 52544 1 . ILE 160 160 52544 1 . ARG 161 161 52544 1 . LYS 162 162 52544 1 . GLN 163 163 52544 1 . LEU 164 164 52544 1 . ALA 165 165 52544 1 . ALA 166 166 52544 1 . PHE 167 167 52544 1 . LEU 168 168 52544 1 . GLU 169 169 52544 1 . GLY 170 170 52544 1 . PHE 171 171 52544 1 . TYR 172 172 52544 1 . GLU 173 173 52544 1 . ILE 174 174 52544 1 . ILE 175 175 52544 1 . PRO 176 176 52544 1 . LYS 177 177 52544 1 . ARG 178 178 52544 1 . LEU 179 179 52544 1 . ILE 180 180 52544 1 . SER 181 181 52544 1 . ILE 182 182 52544 1 . PHE 183 183 52544 1 . THR 184 184 52544 1 . GLU 185 185 52544 1 . GLN 186 186 52544 1 . GLU 187 187 52544 1 . LEU 188 188 52544 1 . GLU 189 189 52544 1 . LEU 190 190 52544 1 . LEU 191 191 52544 1 . ILE 192 192 52544 1 . SER 193 193 52544 1 . GLY 194 194 52544 1 . LEU 195 195 52544 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 52544 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . HUWE1 . 52544 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 52544 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET-28a . . . 52544 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52544 _Sample.ID 1 _Sample.Name 13C/15N_sample _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'HUWE1 HECT domain N-lobe truncation D4141-4216' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 600 . . uM . . . . 52544 1 2 D2O '[U-100% 2H]' . . . . . . 5 . . '% v/v' . . . . 52544 1 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 52544 1 4 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 52544 1 5 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 52544 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 52544 _Sample_condition_list.ID 1 _Sample_condition_list.Name condition_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 222.6 . mM 52544 1 pH 8.0 . pH 52544 1 pressure 1 . atm 52544 1 temperature 298 . K 52544 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52544 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52544 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52544 _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 . 52544 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52544 _Software.ID 3 _Software.Type . _Software.Name POKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52544 3 'data analysis' . 52544 3 'peak picking' . 52544 3 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 52544 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE NEO 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52544 _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 CBCA(CO)NH' yes no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52544 1 2 '3D HNCACB' yes no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52544 1 3 '3D HNCO' yes no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52544 1 4 '3D HNCACO' yes no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52544 1 5 '2D 1H-15N HSQC' yes no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52544 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '3D CBCA(CO)NH' CBCACONH.ser . 'Time-domain (raw spectral data)' . . 52544 1 2 '3D HNCACB' HNCACB.ser . 'Time-domain (raw spectral data)' . . 52544 1 3 '3D HNCO' HNCO.ser . 'Time-domain (raw spectral data)' . . 52544 1 4 '3D HNCACO' HNCACO.ser . 'Time-domain (raw spectral data)' . . 52544 1 5 '2D 1H-15N HSQC' 15N-HSQC.ser . 'Time-domain (raw spectral data)' . . 52544 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 52544 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shift_reference_set_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52544 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52544 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52544 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 52544 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name chemical_shift_list_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D CBCA(CO)NH' . . . 52544 1 2 '3D HNCACB' . . . 52544 1 3 '3D HNCO' . . . 52544 1 4 '3D HNCACO' . . . 52544 1 5 '2D 1H-15N HSQC' . . . 52544 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 . . 52544 1 3 $software_3 . . 52544 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 2 2 PRO C C 13 177.533 0.00 . 1 . . . . . 2 PRO C . 52544 1 2 . 1 . 1 2 2 PRO CA C 13 62.424 0.08 . 1 . . . . . 2 PRO CA . 52544 1 3 . 1 . 1 2 2 PRO CB C 13 31.183 0.01 . 1 . . . . . 2 PRO CB . 52544 1 4 . 1 . 1 3 3 GLY H H 1 8.639 0.00 . 1 . . . . . 3 GLY H . 52544 1 5 . 1 . 1 3 3 GLY C C 13 174.688 0.01 . 1 . . . . . 3 GLY C . 52544 1 6 . 1 . 1 3 3 GLY CA C 13 44.173 0.02 . 1 . . . . . 3 GLY CA . 52544 1 7 . 1 . 1 3 3 GLY N N 15 109.709 0.03 . 1 . . . . . 3 GLY N . 52544 1 8 . 1 . 1 4 4 SER H H 1 8.380 0.00 . 1 . . . . . 4 SER H . 52544 1 9 . 1 . 1 4 4 SER C C 13 175.045 0.02 . 1 . . . . . 4 SER C . 52544 1 10 . 1 . 1 4 4 SER CA C 13 57.993 0.05 . 1 . . . . . 4 SER CA . 52544 1 11 . 1 . 1 4 4 SER CB C 13 62.921 0.04 . 1 . . . . . 4 SER CB . 52544 1 12 . 1 . 1 4 4 SER N N 15 116.434 0.07 . 1 . . . . . 4 SER N . 52544 1 13 . 1 . 1 5 5 ASP H H 1 8.553 0.00 . 1 . . . . . 5 ASP H . 52544 1 14 . 1 . 1 5 5 ASP C C 13 177.837 0.02 . 1 . . . . . 5 ASP C . 52544 1 15 . 1 . 1 5 5 ASP CA C 13 54.747 0.02 . 1 . . . . . 5 ASP CA . 52544 1 16 . 1 . 1 5 5 ASP CB C 13 39.519 0.01 . 1 . . . . . 5 ASP CB . 52544 1 17 . 1 . 1 5 5 ASP N N 15 121.932 0.02 . 1 . . . . . 5 ASP N . 52544 1 18 . 1 . 1 6 6 PHE H H 1 8.396 0.00 . 1 . . . . . 6 PHE H . 52544 1 19 . 1 . 1 6 6 PHE C C 13 176.608 0.02 . 1 . . . . . 6 PHE C . 52544 1 20 . 1 . 1 6 6 PHE CA C 13 59.536 0.05 . 1 . . . . . 6 PHE CA . 52544 1 21 . 1 . 1 6 6 PHE CB C 13 38.143 0.03 . 1 . . . . . 6 PHE CB . 52544 1 22 . 1 . 1 6 6 PHE N N 15 121.144 0.06 . 1 . . . . . 6 PHE N . 52544 1 23 . 1 . 1 7 7 ASP H H 1 8.191 0.00 . 1 . . . . . 7 ASP H . 52544 1 24 . 1 . 1 7 7 ASP C C 13 179.125 0.02 . 1 . . . . . 7 ASP C . 52544 1 25 . 1 . 1 7 7 ASP CA C 13 56.991 0.10 . 1 . . . . . 7 ASP CA . 52544 1 26 . 1 . 1 7 7 ASP CB C 13 39.585 0.02 . 1 . . . . . 7 ASP CB . 52544 1 27 . 1 . 1 7 7 ASP N N 15 118.682 0.02 . 1 . . . . . 7 ASP N . 52544 1 28 . 1 . 1 8 8 VAL H H 1 7.753 0.00 . 1 . . . . . 8 VAL H . 52544 1 29 . 1 . 1 8 8 VAL C C 13 179.255 0.01 . 1 . . . . . 8 VAL C . 52544 1 30 . 1 . 1 8 8 VAL CA C 13 65.446 0.06 . 1 . . . . . 8 VAL CA . 52544 1 31 . 1 . 1 8 8 VAL CB C 13 30.933 0.07 . 1 . . . . . 8 VAL CB . 52544 1 32 . 1 . 1 8 8 VAL N N 15 120.142 0.03 . 1 . . . . . 8 VAL N . 52544 1 33 . 1 . 1 9 9 LYS H H 1 7.961 0.00 . 1 . . . . . 9 LYS H . 52544 1 34 . 1 . 1 9 9 LYS C C 13 178.682 0.04 . 1 . . . . . 9 LYS C . 52544 1 35 . 1 . 1 9 9 LYS CA C 13 59.084 0.04 . 1 . . . . . 9 LYS CA . 52544 1 36 . 1 . 1 9 9 LYS CB C 13 33.020 0.04 . 1 . . . . . 9 LYS CB . 52544 1 37 . 1 . 1 9 9 LYS N N 15 121.161 0.02 . 1 . . . . . 9 LYS N . 52544 1 38 . 1 . 1 10 10 ARG H H 1 8.852 0.00 . 1 . . . . . 10 ARG H . 52544 1 39 . 1 . 1 10 10 ARG C C 13 178.137 0.02 . 1 . . . . . 10 ARG C . 52544 1 40 . 1 . 1 10 10 ARG CA C 13 59.777 0.15 . 1 . . . . . 10 ARG CA . 52544 1 41 . 1 . 1 10 10 ARG CB C 13 28.873 0.05 . 1 . . . . . 10 ARG CB . 52544 1 42 . 1 . 1 10 10 ARG N N 15 118.988 0.06 . 1 . . . . . 10 ARG N . 52544 1 43 . 1 . 1 11 11 LYS H H 1 7.761 0.00 . 1 . . . . . 11 LYS H . 52544 1 44 . 1 . 1 11 11 LYS C C 13 179.097 0.00 . 1 . . . . . 11 LYS C . 52544 1 45 . 1 . 1 11 11 LYS CA C 13 58.851 0.05 . 1 . . . . . 11 LYS CA . 52544 1 46 . 1 . 1 11 11 LYS CB C 13 31.271 0.02 . 1 . . . . . 11 LYS CB . 52544 1 47 . 1 . 1 11 11 LYS N N 15 119.347 0.03 . 1 . . . . . 11 LYS N . 52544 1 48 . 1 . 1 12 12 TYR H H 1 7.785 0.00 . 1 . . . . . 12 TYR H . 52544 1 49 . 1 . 1 12 12 TYR C C 13 176.471 0.01 . 1 . . . . . 12 TYR C . 52544 1 50 . 1 . 1 12 12 TYR CA C 13 60.207 0.00 . 1 . . . . . 12 TYR CA . 52544 1 51 . 1 . 1 12 12 TYR CB C 13 36.858 0.01 . 1 . . . . . 12 TYR CB . 52544 1 52 . 1 . 1 12 12 TYR N N 15 121.489 0.05 . 1 . . . . . 12 TYR N . 52544 1 53 . 1 . 1 13 13 PHE H H 1 8.976 0.01 . 1 . . . . . 13 PHE H . 52544 1 54 . 1 . 1 13 13 PHE C C 13 176.427 0.03 . 1 . . . . . 13 PHE C . 52544 1 55 . 1 . 1 13 13 PHE CA C 13 59.850 0.02 . 1 . . . . . 13 PHE CA . 52544 1 56 . 1 . 1 13 13 PHE CB C 13 39.392 0.01 . 1 . . . . . 13 PHE CB . 52544 1 57 . 1 . 1 13 13 PHE N N 15 120.391 0.02 . 1 . . . . . 13 PHE N . 52544 1 58 . 1 . 1 14 14 ARG H H 1 8.373 0.01 . 1 . . . . . 14 ARG H . 52544 1 59 . 1 . 1 14 14 ARG C C 13 178.937 0.01 . 1 . . . . . 14 ARG C . 52544 1 60 . 1 . 1 14 14 ARG CA C 13 57.371 0.00 . 1 . . . . . 14 ARG CA . 52544 1 61 . 1 . 1 14 14 ARG CB C 13 27.133 0.05 . 1 . . . . . 14 ARG CB . 52544 1 62 . 1 . 1 14 14 ARG N N 15 116.101 0.02 . 1 . . . . . 14 ARG N . 52544 1 63 . 1 . 1 15 15 GLN H H 1 7.982 0.00 . 1 . . . . . 15 GLN H . 52544 1 64 . 1 . 1 15 15 GLN C C 13 179.353 0.01 . 1 . . . . . 15 GLN C . 52544 1 65 . 1 . 1 15 15 GLN CA C 13 57.778 0.02 . 1 . . . . . 15 GLN CA . 52544 1 66 . 1 . 1 15 15 GLN CB C 13 27.489 0.03 . 1 . . . . . 15 GLN CB . 52544 1 67 . 1 . 1 15 15 GLN N N 15 119.647 0.02 . 1 . . . . . 15 GLN N . 52544 1 68 . 1 . 1 16 16 GLU H H 1 8.314 0.00 . 1 . . . . . 16 GLU H . 52544 1 69 . 1 . 1 16 16 GLU C C 13 179.387 0.01 . 1 . . . . . 16 GLU C . 52544 1 70 . 1 . 1 16 16 GLU CA C 13 57.391 0.06 . 1 . . . . . 16 GLU CA . 52544 1 71 . 1 . 1 16 16 GLU CB C 13 28.756 0.08 . 1 . . . . . 16 GLU CB . 52544 1 72 . 1 . 1 16 16 GLU N N 15 120.446 0.01 . 1 . . . . . 16 GLU N . 52544 1 73 . 1 . 1 17 17 LEU H H 1 8.085 0.00 . 1 . . . . . 17 LEU H . 52544 1 74 . 1 . 1 17 17 LEU C C 13 179.577 0.01 . 1 . . . . . 17 LEU C . 52544 1 75 . 1 . 1 17 17 LEU CA C 13 56.929 0.02 . 1 . . . . . 17 LEU CA . 52544 1 76 . 1 . 1 17 17 LEU CB C 13 40.769 0.03 . 1 . . . . . 17 LEU CB . 52544 1 77 . 1 . 1 17 17 LEU N N 15 120.760 0.02 . 1 . . . . . 17 LEU N . 52544 1 78 . 1 . 1 18 18 GLU H H 1 7.806 0.00 . 1 . . . . . 18 GLU H . 52544 1 79 . 1 . 1 18 18 GLU C C 13 180.135 0.01 . 1 . . . . . 18 GLU C . 52544 1 80 . 1 . 1 18 18 GLU CA C 13 58.159 0.07 . 1 . . . . . 18 GLU CA . 52544 1 81 . 1 . 1 18 18 GLU CB C 13 27.925 0.00 . 1 . . . . . 18 GLU CB . 52544 1 82 . 1 . 1 18 18 GLU N N 15 117.782 0.04 . 1 . . . . . 18 GLU N . 52544 1 83 . 1 . 1 19 19 ARG H H 1 7.782 0.00 . 1 . . . . . 19 ARG H . 52544 1 84 . 1 . 1 19 19 ARG C C 13 179.769 0.02 . 1 . . . . . 19 ARG C . 52544 1 85 . 1 . 1 19 19 ARG CA C 13 58.343 0.06 . 1 . . . . . 19 ARG CA . 52544 1 86 . 1 . 1 19 19 ARG CB C 13 29.045 0.05 . 1 . . . . . 19 ARG CB . 52544 1 87 . 1 . 1 19 19 ARG N N 15 120.725 0.01 . 1 . . . . . 19 ARG N . 52544 1 88 . 1 . 1 20 20 LEU H H 1 7.649 0.00 . 1 . . . . . 20 LEU H . 52544 1 89 . 1 . 1 20 20 LEU C C 13 178.089 0.01 . 1 . . . . . 20 LEU C . 52544 1 90 . 1 . 1 20 20 LEU CA C 13 55.885 0.03 . 1 . . . . . 20 LEU CA . 52544 1 91 . 1 . 1 20 20 LEU CB C 13 40.456 0.01 . 1 . . . . . 20 LEU CB . 52544 1 92 . 1 . 1 20 20 LEU N N 15 118.443 0.04 . 1 . . . . . 20 LEU N . 52544 1 93 . 1 . 1 21 21 ASP H H 1 7.311 0.00 . 1 . . . . . 21 ASP H . 52544 1 94 . 1 . 1 21 21 ASP C C 13 176.860 0.01 . 1 . . . . . 21 ASP C . 52544 1 95 . 1 . 1 21 21 ASP CA C 13 53.072 0.05 . 1 . . . . . 21 ASP CA . 52544 1 96 . 1 . 1 21 21 ASP CB C 13 40.030 0.06 . 1 . . . . . 21 ASP CB . 52544 1 97 . 1 . 1 21 21 ASP N N 15 117.297 0.02 . 1 . . . . . 21 ASP N . 52544 1 98 . 1 . 1 22 22 GLU H H 1 7.288 0.00 . 1 . . . . . 22 GLU H . 52544 1 99 . 1 . 1 22 22 GLU C C 13 177.571 0.03 . 1 . . . . . 22 GLU C . 52544 1 100 . 1 . 1 22 22 GLU CA C 13 57.978 0.05 . 1 . . . . . 22 GLU CA . 52544 1 101 . 1 . 1 22 22 GLU CB C 13 28.289 0.03 . 1 . . . . . 22 GLU CB . 52544 1 102 . 1 . 1 22 22 GLU N N 15 122.144 0.03 . 1 . . . . . 22 GLU N . 52544 1 103 . 1 . 1 23 23 GLY H H 1 8.779 0.00 . 1 . . . . . 23 GLY H . 52544 1 104 . 1 . 1 23 23 GLY C C 13 174.393 0.01 . 1 . . . . . 23 GLY C . 52544 1 105 . 1 . 1 23 23 GLY CA C 13 44.031 0.05 . 1 . . . . . 23 GLY CA . 52544 1 106 . 1 . 1 23 23 GLY N N 15 111.469 0.02 . 1 . . . . . 23 GLY N . 52544 1 107 . 1 . 1 24 24 LEU H H 1 7.703 0.00 . 1 . . . . . 24 LEU H . 52544 1 108 . 1 . 1 24 24 LEU C C 13 176.968 0.01 . 1 . . . . . 24 LEU C . 52544 1 109 . 1 . 1 24 24 LEU CA C 13 53.752 0.01 . 1 . . . . . 24 LEU CA . 52544 1 110 . 1 . 1 24 24 LEU CB C 13 41.430 0.01 . 1 . . . . . 24 LEU CB . 52544 1 111 . 1 . 1 24 24 LEU N N 15 121.612 0.02 . 1 . . . . . 24 LEU N . 52544 1 112 . 1 . 1 25 25 ARG H H 1 8.717 0.00 . 1 . . . . . 25 ARG H . 52544 1 113 . 1 . 1 25 25 ARG C C 13 175.196 0.01 . 1 . . . . . 25 ARG C . 52544 1 114 . 1 . 1 25 25 ARG CA C 13 54.050 0.09 . 1 . . . . . 25 ARG CA . 52544 1 115 . 1 . 1 25 25 ARG CB C 13 28.247 0.04 . 1 . . . . . 25 ARG CB . 52544 1 116 . 1 . 1 25 25 ARG N N 15 127.117 0.03 . 1 . . . . . 25 ARG N . 52544 1 117 . 1 . 1 26 26 LYS H H 1 8.236 0.00 . 1 . . . . . 26 LYS H . 52544 1 118 . 1 . 1 26 26 LYS C C 13 176.144 0.02 . 1 . . . . . 26 LYS C . 52544 1 119 . 1 . 1 26 26 LYS CA C 13 55.972 0.08 . 1 . . . . . 26 LYS CA . 52544 1 120 . 1 . 1 26 26 LYS CB C 13 33.373 0.08 . 1 . . . . . 26 LYS CB . 52544 1 121 . 1 . 1 26 26 LYS N N 15 124.571 0.03 . 1 . . . . . 26 LYS N . 52544 1 122 . 1 . 1 27 27 GLU H H 1 8.033 0.00 . 1 . . . . . 27 GLU H . 52544 1 123 . 1 . 1 27 27 GLU C C 13 174.959 0.02 . 1 . . . . . 27 GLU C . 52544 1 124 . 1 . 1 27 27 GLU CA C 13 53.034 0.04 . 1 . . . . . 27 GLU CA . 52544 1 125 . 1 . 1 27 27 GLU CB C 13 32.305 0.02 . 1 . . . . . 27 GLU CB . 52544 1 126 . 1 . 1 27 27 GLU N N 15 120.811 0.02 . 1 . . . . . 27 GLU N . 52544 1 127 . 1 . 1 28 28 ASP H H 1 8.263 0.00 . 1 . . . . . 28 ASP H . 52544 1 128 . 1 . 1 28 28 ASP C C 13 175.400 0.50 . 1 . . . . . 28 ASP C . 52544 1 129 . 1 . 1 28 28 ASP CA C 13 53.468 0.01 . 1 . . . . . 28 ASP CA . 52544 1 130 . 1 . 1 28 28 ASP CB C 13 40.136 0.02 . 1 . . . . . 28 ASP CB . 52544 1 131 . 1 . 1 28 28 ASP N N 15 120.203 0.03 . 1 . . . . . 28 ASP N . 52544 1 132 . 1 . 1 29 29 MET H H 1 9.035 0.00 . 1 . . . . . 29 MET H . 52544 1 133 . 1 . 1 29 29 MET C C 13 172.970 0.01 . 1 . . . . . 29 MET C . 52544 1 134 . 1 . 1 29 29 MET CA C 13 53.556 0.02 . 1 . . . . . 29 MET CA . 52544 1 135 . 1 . 1 29 29 MET CB C 13 36.003 0.02 . 1 . . . . . 29 MET CB . 52544 1 136 . 1 . 1 29 29 MET N N 15 126.632 0.03 . 1 . . . . . 29 MET N . 52544 1 137 . 1 . 1 30 30 ALA H H 1 8.437 0.00 . 1 . . . . . 30 ALA H . 52544 1 138 . 1 . 1 30 30 ALA C C 13 177.678 0.00 . 1 . . . . . 30 ALA C . 52544 1 139 . 1 . 1 30 30 ALA CA C 13 50.812 0.01 . 1 . . . . . 30 ALA CA . 52544 1 140 . 1 . 1 30 30 ALA CB C 13 18.384 0.02 . 1 . . . . . 30 ALA CB . 52544 1 141 . 1 . 1 30 30 ALA N N 15 130.220 0.04 . 1 . . . . . 30 ALA N . 52544 1 142 . 1 . 1 31 31 VAL H H 1 8.230 0.00 . 1 . . . . . 31 VAL H . 52544 1 143 . 1 . 1 31 31 VAL C C 13 173.785 0.02 . 1 . . . . . 31 VAL C . 52544 1 144 . 1 . 1 31 31 VAL CA C 13 60.316 0.01 . 1 . . . . . 31 VAL CA . 52544 1 145 . 1 . 1 31 31 VAL CB C 13 32.404 0.01 . 1 . . . . . 31 VAL CB . 52544 1 146 . 1 . 1 31 31 VAL N N 15 123.074 0.02 . 1 . . . . . 31 VAL N . 52544 1 147 . 1 . 1 32 32 HIS H H 1 8.983 0.01 . 1 . . . . . 32 HIS H . 52544 1 148 . 1 . 1 32 32 HIS C C 13 174.426 0.01 . 1 . . . . . 32 HIS C . 52544 1 149 . 1 . 1 32 32 HIS CA C 13 54.627 0.06 . 1 . . . . . 32 HIS CA . 52544 1 150 . 1 . 1 32 32 HIS CB C 13 27.765 0.11 . 1 . . . . . 32 HIS CB . 52544 1 151 . 1 . 1 32 32 HIS N N 15 126.978 0.07 . 1 . . . . . 32 HIS N . 52544 1 152 . 1 . 1 33 33 VAL H H 1 8.381 0.00 . 1 . . . . . 33 VAL H . 52544 1 153 . 1 . 1 33 33 VAL C C 13 174.440 0.00 . 1 . . . . . 33 VAL C . 52544 1 154 . 1 . 1 33 33 VAL CA C 13 56.910 0.09 . 1 . . . . . 33 VAL CA . 52544 1 155 . 1 . 1 33 33 VAL CB C 13 35.093 0.09 . 1 . . . . . 33 VAL CB . 52544 1 156 . 1 . 1 33 33 VAL N N 15 113.598 0.03 . 1 . . . . . 33 VAL N . 52544 1 157 . 1 . 1 34 34 ARG H H 1 8.996 0.00 . 1 . . . . . 34 ARG H . 52544 1 158 . 1 . 1 34 34 ARG C C 13 178.502 0.01 . 1 . . . . . 34 ARG C . 52544 1 159 . 1 . 1 34 34 ARG CA C 13 53.756 0.02 . 1 . . . . . 34 ARG CA . 52544 1 160 . 1 . 1 34 34 ARG CB C 13 30.254 0.03 . 1 . . . . . 34 ARG CB . 52544 1 161 . 1 . 1 34 34 ARG N N 15 122.421 0.04 . 1 . . . . . 34 ARG N . 52544 1 162 . 1 . 1 35 35 ARG H H 1 9.313 0.00 . 1 . . . . . 35 ARG H . 52544 1 163 . 1 . 1 35 35 ARG C C 13 176.409 0.01 . 1 . . . . . 35 ARG C . 52544 1 164 . 1 . 1 35 35 ARG CA C 13 58.939 0.01 . 1 . . . . . 35 ARG CA . 52544 1 165 . 1 . 1 35 35 ARG CB C 13 29.135 0.12 . 1 . . . . . 35 ARG CB . 52544 1 166 . 1 . 1 35 35 ARG N N 15 124.363 0.08 . 1 . . . . . 35 ARG N . 52544 1 167 . 1 . 1 36 36 ASP H H 1 8.640 0.00 . 1 . . . . . 36 ASP H . 52544 1 168 . 1 . 1 36 36 ASP C C 13 176.062 0.01 . 1 . . . . . 36 ASP C . 52544 1 169 . 1 . 1 36 36 ASP CA C 13 52.982 0.07 . 1 . . . . . 36 ASP CA . 52544 1 170 . 1 . 1 36 36 ASP CB C 13 38.574 0.03 . 1 . . . . . 36 ASP CB . 52544 1 171 . 1 . 1 36 36 ASP N N 15 112.885 0.06 . 1 . . . . . 36 ASP N . 52544 1 172 . 1 . 1 37 37 HIS H H 1 7.995 0.00 . 1 . . . . . 37 HIS H . 52544 1 173 . 1 . 1 37 37 HIS C C 13 174.874 0.01 . 1 . . . . . 37 HIS C . 52544 1 174 . 1 . 1 37 37 HIS CB C 13 28.522 0.00 . 1 . . . . . 37 HIS CB . 52544 1 175 . 1 . 1 37 37 HIS N N 15 119.056 0.04 . 1 . . . . . 37 HIS N . 52544 1 176 . 1 . 1 38 38 VAL H H 1 8.309 0.01 . 1 . . . . . 38 VAL H . 52544 1 177 . 1 . 1 38 38 VAL C C 13 179.542 0.00 . 1 . . . . . 38 VAL C . 52544 1 178 . 1 . 1 38 38 VAL CA C 13 67.666 0.12 . 1 . . . . . 38 VAL CA . 52544 1 179 . 1 . 1 38 38 VAL CB C 13 30.619 0.01 . 1 . . . . . 38 VAL CB . 52544 1 180 . 1 . 1 38 38 VAL N N 15 120.774 0.03 . 1 . . . . . 38 VAL N . 52544 1 181 . 1 . 1 39 39 PHE H H 1 9.577 0.00 . 1 . . . . . 39 PHE H . 52544 1 182 . 1 . 1 39 39 PHE C C 13 176.172 0.02 . 1 . . . . . 39 PHE C . 52544 1 183 . 1 . 1 39 39 PHE CA C 13 62.145 0.12 . 1 . . . . . 39 PHE CA . 52544 1 184 . 1 . 1 39 39 PHE CB C 13 38.536 0.06 . 1 . . . . . 39 PHE CB . 52544 1 185 . 1 . 1 39 39 PHE N N 15 124.712 0.05 . 1 . . . . . 39 PHE N . 52544 1 186 . 1 . 1 40 40 GLU H H 1 9.124 0.00 . 1 . . . . . 40 GLU H . 52544 1 187 . 1 . 1 40 40 GLU C C 13 179.855 0.02 . 1 . . . . . 40 GLU C . 52544 1 188 . 1 . 1 40 40 GLU CA C 13 58.672 0.07 . 1 . . . . . 40 GLU CA . 52544 1 189 . 1 . 1 40 40 GLU CB C 13 28.870 0.03 . 1 . . . . . 40 GLU CB . 52544 1 190 . 1 . 1 40 40 GLU N N 15 118.391 0.04 . 1 . . . . . 40 GLU N . 52544 1 191 . 1 . 1 41 41 ASP H H 1 8.938 0.01 . 1 . . . . . 41 ASP H . 52544 1 192 . 1 . 1 41 41 ASP C C 13 178.652 0.03 . 1 . . . . . 41 ASP C . 52544 1 193 . 1 . 1 41 41 ASP CA C 13 56.448 0.03 . 1 . . . . . 41 ASP CA . 52544 1 194 . 1 . 1 41 41 ASP CB C 13 38.906 0.01 . 1 . . . . . 41 ASP CB . 52544 1 195 . 1 . 1 41 41 ASP N N 15 120.227 0.04 . 1 . . . . . 41 ASP N . 52544 1 196 . 1 . 1 42 42 SER H H 1 8.293 0.00 . 1 . . . . . 42 SER H . 52544 1 197 . 1 . 1 42 42 SER C C 13 174.774 0.00 . 1 . . . . . 42 SER C . 52544 1 198 . 1 . 1 42 42 SER CB C 13 61.567 0.04 . 1 . . . . . 42 SER CB . 52544 1 199 . 1 . 1 42 42 SER N N 15 117.045 0.04 . 1 . . . . . 42 SER N . 52544 1 200 . 1 . 1 43 43 TYR H H 1 8.069 0.01 . 1 . . . . . 43 TYR H . 52544 1 201 . 1 . 1 43 43 TYR C C 13 178.163 0.02 . 1 . . . . . 43 TYR C . 52544 1 202 . 1 . 1 43 43 TYR CA C 13 60.044 0.12 . 1 . . . . . 43 TYR CA . 52544 1 203 . 1 . 1 43 43 TYR CB C 13 35.528 0.08 . 1 . . . . . 43 TYR CB . 52544 1 204 . 1 . 1 43 43 TYR N N 15 123.574 0.04 . 1 . . . . . 43 TYR N . 52544 1 205 . 1 . 1 44 44 ARG H H 1 8.145 0.00 . 1 . . . . . 44 ARG H . 52544 1 206 . 1 . 1 44 44 ARG C C 13 178.930 0.00 . 1 . . . . . 44 ARG C . 52544 1 207 . 1 . 1 44 44 ARG CA C 13 59.317 0.09 . 1 . . . . . 44 ARG CA . 52544 1 208 . 1 . 1 44 44 ARG CB C 13 28.700 0.00 . 1 . . . . . 44 ARG CB . 52544 1 209 . 1 . 1 44 44 ARG N N 15 122.488 0.02 . 1 . . . . . 44 ARG N . 52544 1 210 . 1 . 1 45 45 GLU H H 1 8.106 0.00 . 1 . . . . . 45 GLU H . 52544 1 211 . 1 . 1 45 45 GLU C C 13 178.714 0.03 . 1 . . . . . 45 GLU C . 52544 1 212 . 1 . 1 45 45 GLU CA C 13 57.392 0.02 . 1 . . . . . 45 GLU CA . 52544 1 213 . 1 . 1 45 45 GLU CB C 13 31.201 0.06 . 1 . . . . . 45 GLU CB . 52544 1 214 . 1 . 1 45 45 GLU N N 15 115.399 0.02 . 1 . . . . . 45 GLU N . 52544 1 215 . 1 . 1 46 46 LEU H H 1 8.064 0.00 . 1 . . . . . 46 LEU H . 52544 1 216 . 1 . 1 46 46 LEU C C 13 180.818 0.04 . 1 . . . . . 46 LEU C . 52544 1 217 . 1 . 1 46 46 LEU CA C 13 54.373 0.07 . 1 . . . . . 46 LEU CA . 52544 1 218 . 1 . 1 46 46 LEU CB C 13 43.913 0.02 . 1 . . . . . 46 LEU CB . 52544 1 219 . 1 . 1 46 46 LEU N N 15 112.936 0.07 . 1 . . . . . 46 LEU N . 52544 1 220 . 1 . 1 47 47 HIS H H 1 8.618 0.01 . 1 . . . . . 47 HIS H . 52544 1 221 . 1 . 1 47 47 HIS C C 13 175.291 0.02 . 1 . . . . . 47 HIS C . 52544 1 222 . 1 . 1 47 47 HIS CA C 13 59.326 0.03 . 1 . . . . . 47 HIS CA . 52544 1 223 . 1 . 1 47 47 HIS CB C 13 25.869 0.01 . 1 . . . . . 47 HIS CB . 52544 1 224 . 1 . 1 47 47 HIS N N 15 119.818 0.04 . 1 . . . . . 47 HIS N . 52544 1 225 . 1 . 1 48 48 ARG H H 1 7.906 0.01 . 1 . . . . . 48 ARG H . 52544 1 226 . 1 . 1 48 48 ARG C C 13 177.369 0.02 . 1 . . . . . 48 ARG C . 52544 1 227 . 1 . 1 48 48 ARG CA C 13 53.951 0.07 . 1 . . . . . 48 ARG CA . 52544 1 228 . 1 . 1 48 48 ARG CB C 13 28.347 0.03 . 1 . . . . . 48 ARG CB . 52544 1 229 . 1 . 1 48 48 ARG N N 15 115.796 0.02 . 1 . . . . . 48 ARG N . 52544 1 230 . 1 . 1 49 49 LYS H H 1 6.870 0.00 . 1 . . . . . 49 LYS H . 52544 1 231 . 1 . 1 49 49 LYS C C 13 177.058 0.00 . 1 . . . . . 49 LYS C . 52544 1 232 . 1 . 1 49 49 LYS CA C 13 53.889 0.03 . 1 . . . . . 49 LYS CA . 52544 1 233 . 1 . 1 49 49 LYS CB C 13 31.016 0.02 . 1 . . . . . 49 LYS CB . 52544 1 234 . 1 . 1 49 49 LYS N N 15 118.555 0.03 . 1 . . . . . 49 LYS N . 52544 1 235 . 1 . 1 50 50 SER H H 1 9.646 0.00 . 1 . . . . . 50 SER H . 52544 1 236 . 1 . 1 50 50 SER CA C 13 55.919 0.00 . 1 . . . . . 50 SER CA . 52544 1 237 . 1 . 1 50 50 SER CB C 13 61.857 0.00 . 1 . . . . . 50 SER CB . 52544 1 238 . 1 . 1 50 50 SER N N 15 121.050 0.03 . 1 . . . . . 50 SER N . 52544 1 239 . 1 . 1 51 51 PRO C C 13 177.777 0.00 . 1 . . . . . 51 PRO C . 52544 1 240 . 1 . 1 51 51 PRO CA C 13 64.705 0.02 . 1 . . . . . 51 PRO CA . 52544 1 241 . 1 . 1 51 51 PRO CB C 13 30.526 0.00 . 1 . . . . . 51 PRO CB . 52544 1 242 . 1 . 1 52 52 GLU H H 1 8.048 0.00 . 1 . . . . . 52 GLU H . 52544 1 243 . 1 . 1 52 52 GLU C C 13 180.577 0.01 . 1 . . . . . 52 GLU C . 52544 1 244 . 1 . 1 52 52 GLU CA C 13 59.833 0.08 . 1 . . . . . 52 GLU CA . 52544 1 245 . 1 . 1 52 52 GLU CB C 13 27.759 0.03 . 1 . . . . . 52 GLU CB . 52544 1 246 . 1 . 1 52 52 GLU N N 15 113.754 0.03 . 1 . . . . . 52 GLU N . 52544 1 247 . 1 . 1 53 53 GLU H H 1 7.799 0.01 . 1 . . . . . 53 GLU H . 52544 1 248 . 1 . 1 53 53 GLU C C 13 178.797 0.02 . 1 . . . . . 53 GLU C . 52544 1 249 . 1 . 1 53 53 GLU CA C 13 57.474 0.08 . 1 . . . . . 53 GLU CA . 52544 1 250 . 1 . 1 53 53 GLU CB C 13 29.277 0.00 . 1 . . . . . 53 GLU CB . 52544 1 251 . 1 . 1 53 53 GLU N N 15 120.794 0.03 . 1 . . . . . 53 GLU N . 52544 1 252 . 1 . 1 54 54 MET H H 1 7.383 0.00 . 1 . . . . . 54 MET H . 52544 1 253 . 1 . 1 54 54 MET C C 13 176.403 0.00 . 1 . . . . . 54 MET C . 52544 1 254 . 1 . 1 54 54 MET CA C 13 52.469 0.05 . 1 . . . . . 54 MET CA . 52544 1 255 . 1 . 1 54 54 MET CB C 13 27.267 0.08 . 1 . . . . . 54 MET CB . 52544 1 256 . 1 . 1 54 54 MET N N 15 113.189 0.03 . 1 . . . . . 54 MET N . 52544 1 257 . 1 . 1 55 55 LYS H H 1 7.094 0.00 . 1 . . . . . 55 LYS H . 52544 1 258 . 1 . 1 55 55 LYS C C 13 175.971 0.01 . 1 . . . . . 55 LYS C . 52544 1 259 . 1 . 1 55 55 LYS CA C 13 56.160 0.02 . 1 . . . . . 55 LYS CA . 52544 1 260 . 1 . 1 55 55 LYS CB C 13 30.424 0.09 . 1 . . . . . 55 LYS CB . 52544 1 261 . 1 . 1 55 55 LYS N N 15 117.530 0.03 . 1 . . . . . 55 LYS N . 52544 1 262 . 1 . 1 56 56 ASN H H 1 7.179 0.00 . 1 . . . . . 56 ASN H . 52544 1 263 . 1 . 1 56 56 ASN C C 13 174.750 0.01 . 1 . . . . . 56 ASN C . 52544 1 264 . 1 . 1 56 56 ASN CA C 13 52.199 0.02 . 1 . . . . . 56 ASN CA . 52544 1 265 . 1 . 1 56 56 ASN CB C 13 38.621 0.03 . 1 . . . . . 56 ASN CB . 52544 1 266 . 1 . 1 56 56 ASN N N 15 115.660 0.04 . 1 . . . . . 56 ASN N . 52544 1 267 . 1 . 1 57 57 ARG H H 1 7.930 0.00 . 1 . . . . . 57 ARG H . 52544 1 268 . 1 . 1 57 57 ARG C C 13 175.976 0.02 . 1 . . . . . 57 ARG C . 52544 1 269 . 1 . 1 57 57 ARG CA C 13 54.706 0.02 . 1 . . . . . 57 ARG CA . 52544 1 270 . 1 . 1 57 57 ARG CB C 13 29.446 0.03 . 1 . . . . . 57 ARG CB . 52544 1 271 . 1 . 1 57 57 ARG N N 15 118.866 0.06 . 1 . . . . . 57 ARG N . 52544 1 272 . 1 . 1 58 58 LEU H H 1 8.738 0.00 . 1 . . . . . 58 LEU H . 52544 1 273 . 1 . 1 58 58 LEU C C 13 176.187 0.02 . 1 . . . . . 58 LEU C . 52544 1 274 . 1 . 1 58 58 LEU CA C 13 53.482 0.05 . 1 . . . . . 58 LEU CA . 52544 1 275 . 1 . 1 58 58 LEU CB C 13 40.182 0.04 . 1 . . . . . 58 LEU CB . 52544 1 276 . 1 . 1 58 58 LEU N N 15 124.757 0.03 . 1 . . . . . 58 LEU N . 52544 1 277 . 1 . 1 59 59 TYR H H 1 8.241 0.01 . 1 . . . . . 59 TYR H . 52544 1 278 . 1 . 1 59 59 TYR C C 13 172.941 0.02 . 1 . . . . . 59 TYR C . 52544 1 279 . 1 . 1 59 59 TYR CA C 13 55.069 0.03 . 1 . . . . . 59 TYR CA . 52544 1 280 . 1 . 1 59 59 TYR CB C 13 38.067 0.02 . 1 . . . . . 59 TYR CB . 52544 1 281 . 1 . 1 59 59 TYR N N 15 125.310 0.04 . 1 . . . . . 59 TYR N . 52544 1 282 . 1 . 1 60 60 ILE H H 1 7.996 0.00 . 1 . . . . . 60 ILE H . 52544 1 283 . 1 . 1 60 60 ILE C C 13 174.958 0.04 . 1 . . . . . 60 ILE C . 52544 1 284 . 1 . 1 60 60 ILE CA C 13 57.543 0.02 . 1 . . . . . 60 ILE CA . 52544 1 285 . 1 . 1 60 60 ILE CB C 13 34.498 0.01 . 1 . . . . . 60 ILE CB . 52544 1 286 . 1 . 1 60 60 ILE N N 15 124.853 0.03 . 1 . . . . . 60 ILE N . 52544 1 287 . 1 . 1 61 61 VAL H H 1 8.302 0.01 . 1 . . . . . 61 VAL H . 52544 1 288 . 1 . 1 61 61 VAL C C 13 176.130 0.02 . 1 . . . . . 61 VAL C . 52544 1 289 . 1 . 1 61 61 VAL CA C 13 60.064 0.02 . 1 . . . . . 61 VAL CA . 52544 1 290 . 1 . 1 61 61 VAL CB C 13 32.184 0.01 . 1 . . . . . 61 VAL CB . 52544 1 291 . 1 . 1 61 61 VAL N N 15 127.229 0.06 . 1 . . . . . 61 VAL N . 52544 1 292 . 1 . 1 62 62 PHE H H 1 8.600 0.00 . 1 . . . . . 62 PHE H . 52544 1 293 . 1 . 1 62 62 PHE C C 13 177.171 0.00 . 1 . . . . . 62 PHE C . 52544 1 294 . 1 . 1 62 62 PHE CA C 13 55.301 0.05 . 1 . . . . . 62 PHE CA . 52544 1 295 . 1 . 1 62 62 PHE CB C 13 37.779 0.06 . 1 . . . . . 62 PHE CB . 52544 1 296 . 1 . 1 62 62 PHE N N 15 127.499 0.06 . 1 . . . . . 62 PHE N . 52544 1 297 . 1 . 1 63 63 GLU H H 1 8.816 0.00 . 1 . . . . . 63 GLU H . 52544 1 298 . 1 . 1 63 63 GLU C C 13 178.262 0.00 . 1 . . . . . 63 GLU C . 52544 1 299 . 1 . 1 63 63 GLU CA C 13 57.104 0.05 . 1 . . . . . 63 GLU CA . 52544 1 300 . 1 . 1 63 63 GLU CB C 13 29.213 0.02 . 1 . . . . . 63 GLU CB . 52544 1 301 . 1 . 1 63 63 GLU N N 15 125.593 0.02 . 1 . . . . . 63 GLU N . 52544 1 302 . 1 . 1 64 64 GLY H H 1 9.007 0.00 . 1 . . . . . 64 GLY H . 52544 1 303 . 1 . 1 64 64 GLY C C 13 174.032 0.02 . 1 . . . . . 64 GLY C . 52544 1 304 . 1 . 1 64 64 GLY CA C 13 44.724 0.02 . 1 . . . . . 64 GLY CA . 52544 1 305 . 1 . 1 64 64 GLY N N 15 114.057 0.03 . 1 . . . . . 64 GLY N . 52544 1 306 . 1 . 1 65 65 GLU H H 1 7.864 0.00 . 1 . . . . . 65 GLU H . 52544 1 307 . 1 . 1 65 65 GLU C C 13 176.482 0.01 . 1 . . . . . 65 GLU C . 52544 1 308 . 1 . 1 65 65 GLU CA C 13 54.077 0.10 . 1 . . . . . 65 GLU CA . 52544 1 309 . 1 . 1 65 65 GLU CB C 13 30.213 0.02 . 1 . . . . . 65 GLU CB . 52544 1 310 . 1 . 1 65 65 GLU N N 15 119.415 0.04 . 1 . . . . . 65 GLU N . 52544 1 311 . 1 . 1 66 66 GLU H H 1 8.701 0.00 . 1 . . . . . 66 GLU H . 52544 1 312 . 1 . 1 66 66 GLU C C 13 177.236 0.01 . 1 . . . . . 66 GLU C . 52544 1 313 . 1 . 1 66 66 GLU CA C 13 55.510 0.04 . 1 . . . . . 66 GLU CA . 52544 1 314 . 1 . 1 66 66 GLU CB C 13 29.757 0.02 . 1 . . . . . 66 GLU CB . 52544 1 315 . 1 . 1 66 66 GLU N N 15 122.301 0.01 . 1 . . . . . 66 GLU N . 52544 1 316 . 1 . 1 67 67 GLY H H 1 8.616 0.00 . 1 . . . . . 67 GLY H . 52544 1 317 . 1 . 1 67 67 GLY C C 13 174.364 0.01 . 1 . . . . . 67 GLY C . 52544 1 318 . 1 . 1 67 67 GLY CA C 13 44.945 0.02 . 1 . . . . . 67 GLY CA . 52544 1 319 . 1 . 1 67 67 GLY N N 15 110.261 0.03 . 1 . . . . . 67 GLY N . 52544 1 320 . 1 . 1 68 68 GLN H H 1 8.054 0.00 . 1 . . . . . 68 GLN H . 52544 1 321 . 1 . 1 68 68 GLN C C 13 175.383 0.01 . 1 . . . . . 68 GLN C . 52544 1 322 . 1 . 1 68 68 GLN CA C 13 54.395 0.05 . 1 . . . . . 68 GLN CA . 52544 1 323 . 1 . 1 68 68 GLN CB C 13 29.374 0.02 . 1 . . . . . 68 GLN CB . 52544 1 324 . 1 . 1 68 68 GLN N N 15 119.537 0.04 . 1 . . . . . 68 GLN N . 52544 1 325 . 1 . 1 69 69 ASP H H 1 8.267 0.00 . 1 . . . . . 69 ASP H . 52544 1 326 . 1 . 1 69 69 ASP C C 13 176.301 0.01 . 1 . . . . . 69 ASP C . 52544 1 327 . 1 . 1 69 69 ASP CA C 13 53.062 0.05 . 1 . . . . . 69 ASP CA . 52544 1 328 . 1 . 1 69 69 ASP CB C 13 40.724 0.03 . 1 . . . . . 69 ASP CB . 52544 1 329 . 1 . 1 69 69 ASP N N 15 120.546 0.04 . 1 . . . . . 69 ASP N . 52544 1 330 . 1 . 1 70 70 ALA H H 1 8.673 0.00 . 1 . . . . . 70 ALA H . 52544 1 331 . 1 . 1 70 70 ALA C C 13 180.687 0.02 . 1 . . . . . 70 ALA C . 52544 1 332 . 1 . 1 70 70 ALA CA C 13 54.209 0.06 . 1 . . . . . 70 ALA CA . 52544 1 333 . 1 . 1 70 70 ALA CB C 13 17.651 0.02 . 1 . . . . . 70 ALA CB . 52544 1 334 . 1 . 1 70 70 ALA N N 15 127.955 0.02 . 1 . . . . . 70 ALA N . 52544 1 335 . 1 . 1 71 71 GLY H H 1 8.663 0.00 . 1 . . . . . 71 GLY H . 52544 1 336 . 1 . 1 71 71 GLY C C 13 177.191 0.01 . 1 . . . . . 71 GLY C . 52544 1 337 . 1 . 1 71 71 GLY CA C 13 46.045 0.01 . 1 . . . . . 71 GLY CA . 52544 1 338 . 1 . 1 71 71 GLY N N 15 107.809 0.04 . 1 . . . . . 71 GLY N . 52544 1 339 . 1 . 1 72 72 GLY H H 1 8.261 0.00 . 1 . . . . . 72 GLY H . 52544 1 340 . 1 . 1 72 72 GLY C C 13 177.043 0.03 . 1 . . . . . 72 GLY C . 52544 1 341 . 1 . 1 72 72 GLY CA C 13 46.067 0.04 . 1 . . . . . 72 GLY CA . 52544 1 342 . 1 . 1 72 72 GLY N N 15 111.587 0.07 . 1 . . . . . 72 GLY N . 52544 1 343 . 1 . 1 73 73 LEU H H 1 8.081 0.00 . 1 . . . . . 73 LEU H . 52544 1 344 . 1 . 1 73 73 LEU C C 13 178.726 0.00 . 1 . . . . . 73 LEU C . 52544 1 345 . 1 . 1 73 73 LEU CA C 13 56.627 0.04 . 1 . . . . . 73 LEU CA . 52544 1 346 . 1 . 1 73 73 LEU CB C 13 40.817 0.00 . 1 . . . . . 73 LEU CB . 52544 1 347 . 1 . 1 73 73 LEU N N 15 122.745 0.03 . 1 . . . . . 73 LEU N . 52544 1 348 . 1 . 1 74 74 LEU H H 1 7.897 0.00 . 1 . . . . . 74 LEU H . 52544 1 349 . 1 . 1 74 74 LEU C C 13 178.790 0.00 . 1 . . . . . 74 LEU C . 52544 1 350 . 1 . 1 74 74 LEU CA C 13 57.133 0.03 . 1 . . . . . 74 LEU CA . 52544 1 351 . 1 . 1 74 74 LEU CB C 13 40.870 0.02 . 1 . . . . . 74 LEU CB . 52544 1 352 . 1 . 1 74 74 LEU N N 15 120.460 0.01 . 1 . . . . . 74 LEU N . 52544 1 353 . 1 . 1 75 75 ARG H H 1 7.828 0.00 . 1 . . . . . 75 ARG H . 52544 1 354 . 1 . 1 75 75 ARG C C 13 179.373 0.01 . 1 . . . . . 75 ARG C . 52544 1 355 . 1 . 1 75 75 ARG CA C 13 59.166 0.00 . 1 . . . . . 75 ARG CA . 52544 1 356 . 1 . 1 75 75 ARG CB C 13 28.978 0.04 . 1 . . . . . 75 ARG CB . 52544 1 357 . 1 . 1 75 75 ARG N N 15 117.512 0.04 . 1 . . . . . 75 ARG N . 52544 1 358 . 1 . 1 76 76 GLU H H 1 8.240 0.00 . 1 . . . . . 76 GLU H . 52544 1 359 . 1 . 1 76 76 GLU C C 13 178.063 0.01 . 1 . . . . . 76 GLU C . 52544 1 360 . 1 . 1 76 76 GLU CA C 13 58.986 0.03 . 1 . . . . . 76 GLU CA . 52544 1 361 . 1 . 1 76 76 GLU CB C 13 28.933 0.07 . 1 . . . . . 76 GLU CB . 52544 1 362 . 1 . 1 76 76 GLU N N 15 120.541 0.04 . 1 . . . . . 76 GLU N . 52544 1 363 . 1 . 1 77 77 TRP H H 1 8.988 0.00 . 1 . . . . . 77 TRP H . 52544 1 364 . 1 . 1 77 77 TRP HE1 H 1 9.550 0.00 . 1 . . . . . 77 TRP HE1 . 52544 1 365 . 1 . 1 77 77 TRP C C 13 177.236 0.02 . 1 . . . . . 77 TRP C . 52544 1 366 . 1 . 1 77 77 TRP CA C 13 62.512 0.06 . 1 . . . . . 77 TRP CA . 52544 1 367 . 1 . 1 77 77 TRP CB C 13 28.596 0.07 . 1 . . . . . 77 TRP CB . 52544 1 368 . 1 . 1 77 77 TRP N N 15 120.851 0.07 . 1 . . . . . 77 TRP N . 52544 1 369 . 1 . 1 77 77 TRP NE1 N 15 126.061 0.00 . 1 . . . . . 77 TRP NE1 . 52544 1 370 . 1 . 1 78 78 TYR H H 1 8.665 0.00 . 1 . . . . . 78 TYR H . 52544 1 371 . 1 . 1 78 78 TYR C C 13 179.607 0.00 . 1 . . . . . 78 TYR C . 52544 1 372 . 1 . 1 78 78 TYR CA C 13 62.022 0.05 . 1 . . . . . 78 TYR CA . 52544 1 373 . 1 . 1 78 78 TYR CB C 13 37.162 0.03 . 1 . . . . . 78 TYR CB . 52544 1 374 . 1 . 1 78 78 TYR N N 15 117.207 0.04 . 1 . . . . . 78 TYR N . 52544 1 375 . 1 . 1 79 79 MET H H 1 7.978 0.00 . 1 . . . . . 79 MET H . 52544 1 376 . 1 . 1 79 79 MET C C 13 178.674 0.04 . 1 . . . . . 79 MET C . 52544 1 377 . 1 . 1 79 79 MET CA C 13 58.205 0.08 . 1 . . . . . 79 MET CA . 52544 1 378 . 1 . 1 79 79 MET CB C 13 31.276 0.00 . 1 . . . . . 79 MET CB . 52544 1 379 . 1 . 1 79 79 MET N N 15 119.330 0.03 . 1 . . . . . 79 MET N . 52544 1 380 . 1 . 1 80 80 ILE H H 1 8.650 0.00 . 1 . . . . . 80 ILE H . 52544 1 381 . 1 . 1 80 80 ILE C C 13 179.113 0.00 . 1 . . . . . 80 ILE C . 52544 1 382 . 1 . 1 80 80 ILE CA C 13 64.709 0.02 . 1 . . . . . 80 ILE CA . 52544 1 383 . 1 . 1 80 80 ILE CB C 13 38.029 0.06 . 1 . . . . . 80 ILE CB . 52544 1 384 . 1 . 1 80 80 ILE N N 15 119.814 0.04 . 1 . . . . . 80 ILE N . 52544 1 385 . 1 . 1 81 81 ILE H H 1 8.824 0.00 . 1 . . . . . 81 ILE H . 52544 1 386 . 1 . 1 81 81 ILE C C 13 176.382 0.03 . 1 . . . . . 81 ILE C . 52544 1 387 . 1 . 1 81 81 ILE CA C 13 64.333 0.08 . 1 . . . . . 81 ILE CA . 52544 1 388 . 1 . 1 81 81 ILE CB C 13 35.235 0.02 . 1 . . . . . 81 ILE CB . 52544 1 389 . 1 . 1 81 81 ILE N N 15 120.807 0.05 . 1 . . . . . 81 ILE N . 52544 1 390 . 1 . 1 82 82 SER H H 1 7.623 0.00 . 1 . . . . . 82 SER H . 52544 1 391 . 1 . 1 82 82 SER C C 13 173.994 0.00 . 1 . . . . . 82 SER C . 52544 1 392 . 1 . 1 82 82 SER CA C 13 60.304 0.08 . 1 . . . . . 82 SER CA . 52544 1 393 . 1 . 1 82 82 SER CB C 13 62.291 0.04 . 1 . . . . . 82 SER CB . 52544 1 394 . 1 . 1 82 82 SER N N 15 114.351 0.02 . 1 . . . . . 82 SER N . 52544 1 395 . 1 . 1 83 83 ARG H H 1 7.134 0.00 . 1 . . . . . 83 ARG H . 52544 1 396 . 1 . 1 83 83 ARG C C 13 180.344 0.00 . 1 . . . . . 83 ARG C . 52544 1 397 . 1 . 1 83 83 ARG CA C 13 57.334 0.04 . 1 . . . . . 83 ARG CA . 52544 1 398 . 1 . 1 83 83 ARG CB C 13 29.828 0.05 . 1 . . . . . 83 ARG CB . 52544 1 399 . 1 . 1 83 83 ARG N N 15 118.622 0.04 . 1 . . . . . 83 ARG N . 52544 1 400 . 1 . 1 84 84 GLU H H 1 8.585 0.00 . 1 . . . . . 84 GLU H . 52544 1 401 . 1 . 1 84 84 GLU C C 13 178.677 0.01 . 1 . . . . . 84 GLU C . 52544 1 402 . 1 . 1 84 84 GLU CA C 13 57.751 0.01 . 1 . . . . . 84 GLU CA . 52544 1 403 . 1 . 1 84 84 GLU CB C 13 29.693 0.04 . 1 . . . . . 84 GLU CB . 52544 1 404 . 1 . 1 84 84 GLU N N 15 119.077 0.10 . 1 . . . . . 84 GLU N . 52544 1 405 . 1 . 1 85 85 MET H H 1 7.688 0.00 . 1 . . . . . 85 MET H . 52544 1 406 . 1 . 1 85 85 MET C C 13 174.879 0.01 . 1 . . . . . 85 MET C . 52544 1 407 . 1 . 1 85 85 MET CA C 13 57.380 0.03 . 1 . . . . . 85 MET CA . 52544 1 408 . 1 . 1 85 85 MET CB C 13 31.091 0.04 . 1 . . . . . 85 MET CB . 52544 1 409 . 1 . 1 85 85 MET N N 15 114.713 0.03 . 1 . . . . . 85 MET N . 52544 1 410 . 1 . 1 86 86 PHE H H 1 6.403 0.00 . 1 . . . . . 86 PHE H . 52544 1 411 . 1 . 1 86 86 PHE C C 13 175.264 0.00 . 1 . . . . . 86 PHE C . 52544 1 412 . 1 . 1 86 86 PHE CA C 13 55.888 0.00 . 1 . . . . . 86 PHE CA . 52544 1 413 . 1 . 1 86 86 PHE CB C 13 36.909 0.01 . 1 . . . . . 86 PHE CB . 52544 1 414 . 1 . 1 86 86 PHE N N 15 113.814 0.02 . 1 . . . . . 86 PHE N . 52544 1 415 . 1 . 1 87 87 ASN H H 1 7.854 0.00 . 1 . . . . . 87 ASN H . 52544 1 416 . 1 . 1 87 87 ASN C C 13 176.475 0.00 . 1 . . . . . 87 ASN C . 52544 1 417 . 1 . 1 87 87 ASN CA C 13 51.057 0.00 . 1 . . . . . 87 ASN CA . 52544 1 418 . 1 . 1 87 87 ASN CB C 13 38.154 0.00 . 1 . . . . . 87 ASN CB . 52544 1 419 . 1 . 1 87 87 ASN N N 15 123.867 0.05 . 1 . . . . . 87 ASN N . 52544 1 420 . 1 . 1 88 88 PRO C C 13 178.913 0.01 . 1 . . . . . 88 PRO C . 52544 1 421 . 1 . 1 88 88 PRO CA C 13 63.660 0.06 . 1 . . . . . 88 PRO CA . 52544 1 422 . 1 . 1 88 88 PRO CB C 13 30.970 0.00 . 1 . . . . . 88 PRO CB . 52544 1 423 . 1 . 1 89 89 MET H H 1 8.538 0.00 . 1 . . . . . 89 MET H . 52544 1 424 . 1 . 1 89 89 MET C C 13 177.387 0.02 . 1 . . . . . 89 MET C . 52544 1 425 . 1 . 1 89 89 MET CA C 13 57.052 0.04 . 1 . . . . . 89 MET CA . 52544 1 426 . 1 . 1 89 89 MET CB C 13 31.023 0.01 . 1 . . . . . 89 MET CB . 52544 1 427 . 1 . 1 89 89 MET N N 15 118.383 0.02 . 1 . . . . . 89 MET N . 52544 1 428 . 1 . 1 90 90 TYR H H 1 6.995 0.00 . 1 . . . . . 90 TYR H . 52544 1 429 . 1 . 1 90 90 TYR C C 13 175.780 0.00 . 1 . . . . . 90 TYR C . 52544 1 430 . 1 . 1 90 90 TYR CA C 13 57.063 0.04 . 1 . . . . . 90 TYR CA . 52544 1 431 . 1 . 1 90 90 TYR CB C 13 37.041 0.07 . 1 . . . . . 90 TYR CB . 52544 1 432 . 1 . 1 90 90 TYR N N 15 116.328 0.03 . 1 . . . . . 90 TYR N . 52544 1 433 . 1 . 1 91 91 ALA H H 1 7.456 0.00 . 1 . . . . . 91 ALA H . 52544 1 434 . 1 . 1 91 91 ALA C C 13 175.658 0.02 . 1 . . . . . 91 ALA C . 52544 1 435 . 1 . 1 91 91 ALA CA C 13 52.049 0.03 . 1 . . . . . 91 ALA CA . 52544 1 436 . 1 . 1 91 91 ALA CB C 13 16.991 0.01 . 1 . . . . . 91 ALA CB . 52544 1 437 . 1 . 1 91 91 ALA N N 15 113.792 0.03 . 1 . . . . . 91 ALA N . 52544 1 438 . 1 . 1 92 92 LEU H H 1 7.730 0.00 . 1 . . . . . 92 LEU H . 52544 1 439 . 1 . 1 92 92 LEU C C 13 177.791 0.01 . 1 . . . . . 92 LEU C . 52544 1 440 . 1 . 1 92 92 LEU CA C 13 55.702 0.07 . 1 . . . . . 92 LEU CA . 52544 1 441 . 1 . 1 92 92 LEU CB C 13 40.933 0.01 . 1 . . . . . 92 LEU CB . 52544 1 442 . 1 . 1 92 92 LEU N N 15 115.872 0.04 . 1 . . . . . 92 LEU N . 52544 1 443 . 1 . 1 93 93 PHE H H 1 7.685 0.01 . 1 . . . . . 93 PHE H . 52544 1 444 . 1 . 1 93 93 PHE C C 13 175.430 0.01 . 1 . . . . . 93 PHE C . 52544 1 445 . 1 . 1 93 93 PHE CA C 13 55.325 0.09 . 1 . . . . . 93 PHE CA . 52544 1 446 . 1 . 1 93 93 PHE CB C 13 43.936 0.06 . 1 . . . . . 93 PHE CB . 52544 1 447 . 1 . 1 93 93 PHE N N 15 112.888 0.03 . 1 . . . . . 93 PHE N . 52544 1 448 . 1 . 1 94 94 ARG H H 1 9.579 0.00 . 1 . . . . . 94 ARG H . 52544 1 449 . 1 . 1 94 94 ARG C C 13 174.829 0.01 . 1 . . . . . 94 ARG C . 52544 1 450 . 1 . 1 94 94 ARG CA C 13 53.003 0.06 . 1 . . . . . 94 ARG CA . 52544 1 451 . 1 . 1 94 94 ARG CB C 13 32.728 0.02 . 1 . . . . . 94 ARG CB . 52544 1 452 . 1 . 1 94 94 ARG N N 15 120.282 0.07 . 1 . . . . . 94 ARG N . 52544 1 453 . 1 . 1 95 95 THR H H 1 8.522 0.00 . 1 . . . . . 95 THR H . 52544 1 454 . 1 . 1 95 95 THR C C 13 174.871 0.01 . 1 . . . . . 95 THR C . 52544 1 455 . 1 . 1 95 95 THR CA C 13 60.603 0.07 . 1 . . . . . 95 THR CA . 52544 1 456 . 1 . 1 95 95 THR CB C 13 68.936 0.02 . 1 . . . . . 95 THR CB . 52544 1 457 . 1 . 1 95 95 THR N N 15 114.552 0.02 . 1 . . . . . 95 THR N . 52544 1 458 . 1 . 1 96 96 SER H H 1 8.299 0.00 . 1 . . . . . 96 SER H . 52544 1 459 . 1 . 1 96 96 SER C C 13 173.005 0.00 . 1 . . . . . 96 SER C . 52544 1 460 . 1 . 1 96 96 SER CA C 13 54.448 0.00 . 1 . . . . . 96 SER CA . 52544 1 461 . 1 . 1 96 96 SER CB C 13 63.069 0.00 . 1 . . . . . 96 SER CB . 52544 1 462 . 1 . 1 96 96 SER N N 15 119.324 0.02 . 1 . . . . . 96 SER N . 52544 1 463 . 1 . 1 97 97 PRO C C 13 176.592 0.01 . 1 . . . . . 97 PRO C . 52544 1 464 . 1 . 1 97 97 PRO CA C 13 62.462 0.08 . 1 . . . . . 97 PRO CA . 52544 1 465 . 1 . 1 97 97 PRO CB C 13 31.163 0.05 . 1 . . . . . 97 PRO CB . 52544 1 466 . 1 . 1 98 98 GLY H H 1 8.032 0.00 . 1 . . . . . 98 GLY H . 52544 1 467 . 1 . 1 98 98 GLY C C 13 172.995 0.00 . 1 . . . . . 98 GLY C . 52544 1 468 . 1 . 1 98 98 GLY CA C 13 43.950 0.01 . 1 . . . . . 98 GLY CA . 52544 1 469 . 1 . 1 98 98 GLY N N 15 109.359 0.03 . 1 . . . . . 98 GLY N . 52544 1 470 . 1 . 1 99 99 ASP H H 1 8.319 0.00 . 1 . . . . . 99 ASP H . 52544 1 471 . 1 . 1 99 99 ASP C C 13 176.256 0.03 . 1 . . . . . 99 ASP C . 52544 1 472 . 1 . 1 99 99 ASP CA C 13 54.879 0.06 . 1 . . . . . 99 ASP CA . 52544 1 473 . 1 . 1 99 99 ASP CB C 13 39.694 0.01 . 1 . . . . . 99 ASP CB . 52544 1 474 . 1 . 1 99 99 ASP N N 15 120.073 0.07 . 1 . . . . . 99 ASP N . 52544 1 475 . 1 . 1 100 100 ARG H H 1 7.645 0.00 . 1 . . . . . 100 ARG H . 52544 1 476 . 1 . 1 100 100 ARG C C 13 175.426 0.01 . 1 . . . . . 100 ARG C . 52544 1 477 . 1 . 1 100 100 ARG CA C 13 53.358 0.02 . 1 . . . . . 100 ARG CA . 52544 1 478 . 1 . 1 100 100 ARG CB C 13 30.538 0.02 . 1 . . . . . 100 ARG CB . 52544 1 479 . 1 . 1 100 100 ARG N N 15 117.176 0.03 . 1 . . . . . 100 ARG N . 52544 1 480 . 1 . 1 101 101 VAL H H 1 8.334 0.00 . 1 . . . . . 101 VAL H . 52544 1 481 . 1 . 1 101 101 VAL C C 13 175.253 0.03 . 1 . . . . . 101 VAL C . 52544 1 482 . 1 . 1 101 101 VAL CA C 13 63.029 0.07 . 1 . . . . . 101 VAL CA . 52544 1 483 . 1 . 1 101 101 VAL CB C 13 29.971 0.06 . 1 . . . . . 101 VAL CB . 52544 1 484 . 1 . 1 101 101 VAL N N 15 124.588 0.03 . 1 . . . . . 101 VAL N . 52544 1 485 . 1 . 1 102 102 THR H H 1 7.332 0.00 . 1 . . . . . 102 THR H . 52544 1 486 . 1 . 1 102 102 THR C C 13 173.133 0.00 . 1 . . . . . 102 THR C . 52544 1 487 . 1 . 1 102 102 THR CA C 13 58.796 0.02 . 1 . . . . . 102 THR CA . 52544 1 488 . 1 . 1 102 102 THR CB C 13 71.359 0.00 . 1 . . . . . 102 THR CB . 52544 1 489 . 1 . 1 102 102 THR N N 15 117.515 0.02 . 1 . . . . . 102 THR N . 52544 1 490 . 1 . 1 103 103 TYR H H 1 8.328 0.00 . 1 . . . . . 103 TYR H . 52544 1 491 . 1 . 1 103 103 TYR C C 13 175.439 0.02 . 1 . . . . . 103 TYR C . 52544 1 492 . 1 . 1 103 103 TYR CA C 13 56.690 0.07 . 1 . . . . . 103 TYR CA . 52544 1 493 . 1 . 1 103 103 TYR CB C 13 41.583 0.08 . 1 . . . . . 103 TYR CB . 52544 1 494 . 1 . 1 103 103 TYR N N 15 118.755 0.05 . 1 . . . . . 103 TYR N . 52544 1 495 . 1 . 1 104 104 THR H H 1 8.997 0.00 . 1 . . . . . 104 THR H . 52544 1 496 . 1 . 1 104 104 THR C C 13 173.990 0.01 . 1 . . . . . 104 THR C . 52544 1 497 . 1 . 1 104 104 THR CA C 13 57.489 0.02 . 1 . . . . . 104 THR CA . 52544 1 498 . 1 . 1 104 104 THR CB C 13 69.880 0.06 . 1 . . . . . 104 THR CB . 52544 1 499 . 1 . 1 104 104 THR N N 15 112.212 0.06 . 1 . . . . . 104 THR N . 52544 1 500 . 1 . 1 105 105 ILE H H 1 8.128 0.00 . 1 . . . . . 105 ILE H . 52544 1 501 . 1 . 1 105 105 ILE C C 13 175.322 0.01 . 1 . . . . . 105 ILE C . 52544 1 502 . 1 . 1 105 105 ILE CA C 13 62.203 0.02 . 1 . . . . . 105 ILE CA . 52544 1 503 . 1 . 1 105 105 ILE CB C 13 37.627 0.00 . 1 . . . . . 105 ILE CB . 52544 1 504 . 1 . 1 105 105 ILE N N 15 125.048 0.03 . 1 . . . . . 105 ILE N . 52544 1 505 . 1 . 1 106 106 ASN H H 1 8.621 0.01 . 1 . . . . . 106 ASN H . 52544 1 506 . 1 . 1 106 106 ASN CB C 13 37.933 0.00 . 1 . . . . . 106 ASN CB . 52544 1 507 . 1 . 1 106 106 ASN N N 15 125.715 0.05 . 1 . . . . . 106 ASN N . 52544 1 508 . 1 . 1 107 107 PRO C C 13 177.472 0.00 . 1 . . . . . 107 PRO C . 52544 1 509 . 1 . 1 107 107 PRO CA C 13 63.225 0.00 . 1 . . . . . 107 PRO CA . 52544 1 510 . 1 . 1 107 107 PRO CB C 13 31.114 0.00 . 1 . . . . . 107 PRO CB . 52544 1 511 . 1 . 1 108 108 SER H H 1 7.225 0.00 . 1 . . . . . 108 SER H . 52544 1 512 . 1 . 1 108 108 SER C C 13 174.635 0.00 . 1 . . . . . 108 SER C . 52544 1 513 . 1 . 1 108 108 SER CA C 13 56.169 0.10 . 1 . . . . . 108 SER CA . 52544 1 514 . 1 . 1 108 108 SER CB C 13 61.221 0.01 . 1 . . . . . 108 SER CB . 52544 1 515 . 1 . 1 108 108 SER N N 15 111.480 0.04 . 1 . . . . . 108 SER N . 52544 1 516 . 1 . 1 109 109 SER H H 1 7.702 0.00 . 1 . . . . . 109 SER H . 52544 1 517 . 1 . 1 109 109 SER CA C 13 60.311 0.00 . 1 . . . . . 109 SER CA . 52544 1 518 . 1 . 1 109 109 SER CB C 13 61.556 0.00 . 1 . . . . . 109 SER CB . 52544 1 519 . 1 . 1 109 109 SER N N 15 117.796 0.04 . 1 . . . . . 109 SER N . 52544 1 520 . 1 . 1 113 113 PRO C C 13 178.320 0.00 . 1 . . . . . 113 PRO C . 52544 1 521 . 1 . 1 113 113 PRO CA C 13 63.366 0.00 . 1 . . . . . 113 PRO CA . 52544 1 522 . 1 . 1 113 113 PRO CB C 13 31.132 0.00 . 1 . . . . . 113 PRO CB . 52544 1 523 . 1 . 1 114 114 ASN H H 1 7.831 0.00 . 1 . . . . . 114 ASN H . 52544 1 524 . 1 . 1 114 114 ASN C C 13 177.219 0.01 . 1 . . . . . 114 ASN C . 52544 1 525 . 1 . 1 114 114 ASN CA C 13 51.724 0.01 . 1 . . . . . 114 ASN CA . 52544 1 526 . 1 . 1 114 114 ASN CB C 13 38.047 0.00 . 1 . . . . . 114 ASN CB . 52544 1 527 . 1 . 1 114 114 ASN N N 15 114.691 0.04 . 1 . . . . . 114 ASN N . 52544 1 528 . 1 . 1 115 115 HIS H H 1 8.504 0.00 . 1 . . . . . 115 HIS H . 52544 1 529 . 1 . 1 115 115 HIS C C 13 175.928 0.01 . 1 . . . . . 115 HIS C . 52544 1 530 . 1 . 1 115 115 HIS CA C 13 59.809 0.04 . 1 . . . . . 115 HIS CA . 52544 1 531 . 1 . 1 115 115 HIS CB C 13 30.567 0.02 . 1 . . . . . 115 HIS CB . 52544 1 532 . 1 . 1 115 115 HIS N N 15 119.536 0.02 . 1 . . . . . 115 HIS N . 52544 1 533 . 1 . 1 116 116 LEU H H 1 7.694 0.01 . 1 . . . . . 116 LEU H . 52544 1 534 . 1 . 1 116 116 LEU C C 13 179.784 0.02 . 1 . . . . . 116 LEU C . 52544 1 535 . 1 . 1 116 116 LEU CA C 13 57.756 0.01 . 1 . . . . . 116 LEU CA . 52544 1 536 . 1 . 1 116 116 LEU CB C 13 38.410 0.03 . 1 . . . . . 116 LEU CB . 52544 1 537 . 1 . 1 116 116 LEU N N 15 119.688 0.06 . 1 . . . . . 116 LEU N . 52544 1 538 . 1 . 1 117 117 SER H H 1 7.731 0.00 . 1 . . . . . 117 SER H . 52544 1 539 . 1 . 1 117 117 SER C C 13 178.918 0.00 . 1 . . . . . 117 SER C . 52544 1 540 . 1 . 1 117 117 SER CA C 13 60.156 0.03 . 1 . . . . . 117 SER CA . 52544 1 541 . 1 . 1 117 117 SER CB C 13 61.637 0.05 . 1 . . . . . 117 SER CB . 52544 1 542 . 1 . 1 117 117 SER N N 15 115.212 0.05 . 1 . . . . . 117 SER N . 52544 1 543 . 1 . 1 118 118 TYR H H 1 8.069 0.00 . 1 . . . . . 118 TYR H . 52544 1 544 . 1 . 1 118 118 TYR C C 13 178.686 0.00 . 1 . . . . . 118 TYR C . 52544 1 545 . 1 . 1 118 118 TYR CA C 13 60.795 0.01 . 1 . . . . . 118 TYR CA . 52544 1 546 . 1 . 1 118 118 TYR CB C 13 36.841 0.00 . 1 . . . . . 118 TYR CB . 52544 1 547 . 1 . 1 118 118 TYR N N 15 121.595 0.02 . 1 . . . . . 118 TYR N . 52544 1 548 . 1 . 1 119 119 PHE H H 1 9.069 0.00 . 1 . . . . . 119 PHE H . 52544 1 549 . 1 . 1 119 119 PHE C C 13 178.502 0.00 . 1 . . . . . 119 PHE C . 52544 1 550 . 1 . 1 119 119 PHE CA C 13 64.162 0.08 . 1 . . . . . 119 PHE CA . 52544 1 551 . 1 . 1 119 119 PHE CB C 13 38.978 0.00 . 1 . . . . . 119 PHE CB . 52544 1 552 . 1 . 1 119 119 PHE N N 15 119.351 0.06 . 1 . . . . . 119 PHE N . 52544 1 553 . 1 . 1 120 120 LYS H H 1 7.838 0.00 . 1 . . . . . 120 LYS H . 52544 1 554 . 1 . 1 120 120 LYS C C 13 178.370 0.00 . 1 . . . . . 120 LYS C . 52544 1 555 . 1 . 1 120 120 LYS CA C 13 59.039 0.00 . 1 . . . . . 120 LYS CA . 52544 1 556 . 1 . 1 120 120 LYS CB C 13 31.002 0.04 . 1 . . . . . 120 LYS CB . 52544 1 557 . 1 . 1 120 120 LYS N N 15 119.847 0.03 . 1 . . . . . 120 LYS N . 52544 1 558 . 1 . 1 121 121 PHE H H 1 7.874 0.00 . 1 . . . . . 121 PHE H . 52544 1 559 . 1 . 1 121 121 PHE C C 13 176.270 0.03 . 1 . . . . . 121 PHE C . 52544 1 560 . 1 . 1 121 121 PHE CA C 13 59.633 0.07 . 1 . . . . . 121 PHE CA . 52544 1 561 . 1 . 1 121 121 PHE CB C 13 38.291 0.03 . 1 . . . . . 121 PHE CB . 52544 1 562 . 1 . 1 121 121 PHE N N 15 118.992 0.03 . 1 . . . . . 121 PHE N . 52544 1 563 . 1 . 1 122 122 VAL H H 1 8.970 0.00 . 1 . . . . . 122 VAL H . 52544 1 564 . 1 . 1 122 122 VAL CA C 13 66.021 0.00 . 1 . . . . . 122 VAL CA . 52544 1 565 . 1 . 1 122 122 VAL CB C 13 30.620 0.00 . 1 . . . . . 122 VAL CB . 52544 1 566 . 1 . 1 122 122 VAL N N 15 118.938 0.05 . 1 . . . . . 122 VAL N . 52544 1 567 . 1 . 1 123 123 GLY C C 13 175.105 0.00 . 1 . . . . . 123 GLY C . 52544 1 568 . 1 . 1 123 123 GLY CA C 13 46.496 0.02 . 1 . . . . . 123 GLY CA . 52544 1 569 . 1 . 1 124 124 ARG H H 1 7.838 0.00 . 1 . . . . . 124 ARG H . 52544 1 570 . 1 . 1 124 124 ARG C C 13 177.178 0.00 . 1 . . . . . 124 ARG C . 52544 1 571 . 1 . 1 124 124 ARG CA C 13 57.705 0.00 . 1 . . . . . 124 ARG CA . 52544 1 572 . 1 . 1 124 124 ARG CB C 13 29.371 0.01 . 1 . . . . . 124 ARG CB . 52544 1 573 . 1 . 1 124 124 ARG N N 15 120.212 0.03 . 1 . . . . . 124 ARG N . 52544 1 574 . 1 . 1 125 125 ILE H H 1 8.164 0.00 . 1 . . . . . 125 ILE H . 52544 1 575 . 1 . 1 125 125 ILE C C 13 177.405 0.03 . 1 . . . . . 125 ILE C . 52544 1 576 . 1 . 1 125 125 ILE CA C 13 60.712 0.09 . 1 . . . . . 125 ILE CA . 52544 1 577 . 1 . 1 125 125 ILE CB C 13 34.051 0.02 . 1 . . . . . 125 ILE CB . 52544 1 578 . 1 . 1 125 125 ILE N N 15 119.571 0.03 . 1 . . . . . 125 ILE N . 52544 1 579 . 1 . 1 126 126 VAL H H 1 8.459 0.00 . 1 . . . . . 126 VAL H . 52544 1 580 . 1 . 1 126 126 VAL C C 13 177.295 0.02 . 1 . . . . . 126 VAL C . 52544 1 581 . 1 . 1 126 126 VAL CA C 13 65.851 0.03 . 1 . . . . . 126 VAL CA . 52544 1 582 . 1 . 1 126 126 VAL CB C 13 30.694 0.13 . 1 . . . . . 126 VAL CB . 52544 1 583 . 1 . 1 126 126 VAL N N 15 119.932 0.02 . 1 . . . . . 126 VAL N . 52544 1 584 . 1 . 1 127 127 ALA H H 1 7.867 0.00 . 1 . . . . . 127 ALA H . 52544 1 585 . 1 . 1 127 127 ALA C C 13 179.321 0.00 . 1 . . . . . 127 ALA C . 52544 1 586 . 1 . 1 127 127 ALA CA C 13 54.325 0.09 . 1 . . . . . 127 ALA CA . 52544 1 587 . 1 . 1 127 127 ALA CB C 13 19.280 0.00 . 1 . . . . . 127 ALA CB . 52544 1 588 . 1 . 1 127 127 ALA N N 15 119.030 0.03 . 1 . . . . . 127 ALA N . 52544 1 589 . 1 . 1 128 128 LYS H H 1 8.941 0.00 . 1 . . . . . 128 LYS H . 52544 1 590 . 1 . 1 128 128 LYS C C 13 177.257 0.02 . 1 . . . . . 128 LYS C . 52544 1 591 . 1 . 1 128 128 LYS CA C 13 56.931 0.08 . 1 . . . . . 128 LYS CA . 52544 1 592 . 1 . 1 128 128 LYS CB C 13 31.320 0.02 . 1 . . . . . 128 LYS CB . 52544 1 593 . 1 . 1 128 128 LYS N N 15 120.684 0.03 . 1 . . . . . 128 LYS N . 52544 1 594 . 1 . 1 129 129 ALA H H 1 8.550 0.00 . 1 . . . . . 129 ALA H . 52544 1 595 . 1 . 1 129 129 ALA C C 13 179.940 0.01 . 1 . . . . . 129 ALA C . 52544 1 596 . 1 . 1 129 129 ALA CA C 13 54.963 0.05 . 1 . . . . . 129 ALA CA . 52544 1 597 . 1 . 1 129 129 ALA CB C 13 16.740 0.01 . 1 . . . . . 129 ALA CB . 52544 1 598 . 1 . 1 129 129 ALA N N 15 123.429 0.04 . 1 . . . . . 129 ALA N . 52544 1 599 . 1 . 1 130 130 VAL H H 1 7.705 0.00 . 1 . . . . . 130 VAL H . 52544 1 600 . 1 . 1 130 130 VAL C C 13 181.400 0.01 . 1 . . . . . 130 VAL C . 52544 1 601 . 1 . 1 130 130 VAL CA C 13 64.599 0.01 . 1 . . . . . 130 VAL CA . 52544 1 602 . 1 . 1 130 130 VAL CB C 13 30.537 0.06 . 1 . . . . . 130 VAL CB . 52544 1 603 . 1 . 1 130 130 VAL N N 15 117.667 0.03 . 1 . . . . . 130 VAL N . 52544 1 604 . 1 . 1 131 131 TYR H H 1 9.601 0.00 . 1 . . . . . 131 TYR H . 52544 1 605 . 1 . 1 131 131 TYR C C 13 177.312 0.01 . 1 . . . . . 131 TYR C . 52544 1 606 . 1 . 1 131 131 TYR CA C 13 62.135 0.09 . 1 . . . . . 131 TYR CA . 52544 1 607 . 1 . 1 131 131 TYR CB C 13 37.976 0.03 . 1 . . . . . 131 TYR CB . 52544 1 608 . 1 . 1 131 131 TYR N N 15 125.834 0.08 . 1 . . . . . 131 TYR N . 52544 1 609 . 1 . 1 132 132 ASP H H 1 9.026 0.00 . 1 . . . . . 132 ASP H . 52544 1 610 . 1 . 1 132 132 ASP C C 13 176.163 0.01 . 1 . . . . . 132 ASP C . 52544 1 611 . 1 . 1 132 132 ASP CA C 13 54.008 0.08 . 1 . . . . . 132 ASP CA . 52544 1 612 . 1 . 1 132 132 ASP CB C 13 39.534 0.03 . 1 . . . . . 132 ASP CB . 52544 1 613 . 1 . 1 132 132 ASP N N 15 119.286 0.02 . 1 . . . . . 132 ASP N . 52544 1 614 . 1 . 1 133 133 ASN H H 1 8.269 0.01 . 1 . . . . . 133 ASN H . 52544 1 615 . 1 . 1 133 133 ASN C C 13 174.240 0.01 . 1 . . . . . 133 ASN C . 52544 1 616 . 1 . 1 133 133 ASN CA C 13 52.689 0.16 . 1 . . . . . 133 ASN CA . 52544 1 617 . 1 . 1 133 133 ASN CB C 13 36.382 0.05 . 1 . . . . . 133 ASN CB . 52544 1 618 . 1 . 1 133 133 ASN N N 15 119.365 0.04 . 1 . . . . . 133 ASN N . 52544 1 619 . 1 . 1 134 134 ARG H H 1 8.494 0.00 . 1 . . . . . 134 ARG H . 52544 1 620 . 1 . 1 134 134 ARG C C 13 174.308 0.01 . 1 . . . . . 134 ARG C . 52544 1 621 . 1 . 1 134 134 ARG CA C 13 52.354 0.07 . 1 . . . . . 134 ARG CA . 52544 1 622 . 1 . 1 134 134 ARG CB C 13 30.802 0.03 . 1 . . . . . 134 ARG CB . 52544 1 623 . 1 . 1 134 134 ARG N N 15 119.394 0.03 . 1 . . . . . 134 ARG N . 52544 1 624 . 1 . 1 135 135 LEU H H 1 7.770 0.00 . 1 . . . . . 135 LEU H . 52544 1 625 . 1 . 1 135 135 LEU C C 13 177.181 0.01 . 1 . . . . . 135 LEU C . 52544 1 626 . 1 . 1 135 135 LEU CA C 13 53.241 0.02 . 1 . . . . . 135 LEU CA . 52544 1 627 . 1 . 1 135 135 LEU CB C 13 42.240 0.04 . 1 . . . . . 135 LEU CB . 52544 1 628 . 1 . 1 135 135 LEU N N 15 120.947 0.05 . 1 . . . . . 135 LEU N . 52544 1 629 . 1 . 1 136 136 LEU H H 1 8.426 0.00 . 1 . . . . . 136 LEU H . 52544 1 630 . 1 . 1 136 136 LEU C C 13 176.926 0.02 . 1 . . . . . 136 LEU C . 52544 1 631 . 1 . 1 136 136 LEU CA C 13 51.981 0.03 . 1 . . . . . 136 LEU CA . 52544 1 632 . 1 . 1 136 136 LEU CB C 13 44.230 0.03 . 1 . . . . . 136 LEU CB . 52544 1 633 . 1 . 1 136 136 LEU N N 15 120.170 0.02 . 1 . . . . . 136 LEU N . 52544 1 634 . 1 . 1 137 137 GLU H H 1 8.197 0.00 . 1 . . . . . 137 GLU H . 52544 1 635 . 1 . 1 137 137 GLU C C 13 174.759 0.01 . 1 . . . . . 137 GLU C . 52544 1 636 . 1 . 1 137 137 GLU CA C 13 54.242 0.05 . 1 . . . . . 137 GLU CA . 52544 1 637 . 1 . 1 137 137 GLU CB C 13 26.988 0.08 . 1 . . . . . 137 GLU CB . 52544 1 638 . 1 . 1 137 137 GLU N N 15 122.196 0.03 . 1 . . . . . 137 GLU N . 52544 1 639 . 1 . 1 138 138 CYS H H 1 6.904 0.00 . 1 . . . . . 138 CYS H . 52544 1 640 . 1 . 1 138 138 CYS C C 13 171.896 0.01 . 1 . . . . . 138 CYS C . 52544 1 641 . 1 . 1 138 138 CYS CA C 13 54.972 0.03 . 1 . . . . . 138 CYS CA . 52544 1 642 . 1 . 1 138 138 CYS CB C 13 29.236 0.00 . 1 . . . . . 138 CYS CB . 52544 1 643 . 1 . 1 138 138 CYS N N 15 117.869 0.02 . 1 . . . . . 138 CYS N . 52544 1 644 . 1 . 1 139 139 TYR H H 1 7.391 0.00 . 1 . . . . . 139 TYR H . 52544 1 645 . 1 . 1 139 139 TYR C C 13 174.606 0.03 . 1 . . . . . 139 TYR C . 52544 1 646 . 1 . 1 139 139 TYR CA C 13 55.138 0.04 . 1 . . . . . 139 TYR CA . 52544 1 647 . 1 . 1 139 139 TYR CB C 13 37.764 0.02 . 1 . . . . . 139 TYR CB . 52544 1 648 . 1 . 1 139 139 TYR N N 15 122.100 0.05 . 1 . . . . . 139 TYR N . 52544 1 649 . 1 . 1 140 140 PHE H H 1 7.586 0.01 . 1 . . . . . 140 PHE H . 52544 1 650 . 1 . 1 140 140 PHE C C 13 175.502 0.01 . 1 . . . . . 140 PHE C . 52544 1 651 . 1 . 1 140 140 PHE CA C 13 54.538 0.02 . 1 . . . . . 140 PHE CA . 52544 1 652 . 1 . 1 140 140 PHE CB C 13 39.864 0.02 . 1 . . . . . 140 PHE CB . 52544 1 653 . 1 . 1 140 140 PHE N N 15 120.495 0.02 . 1 . . . . . 140 PHE N . 52544 1 654 . 1 . 1 141 141 THR H H 1 7.803 0.00 . 1 . . . . . 141 THR H . 52544 1 655 . 1 . 1 141 141 THR C C 13 175.085 0.04 . 1 . . . . . 141 THR C . 52544 1 656 . 1 . 1 141 141 THR CA C 13 60.297 0.05 . 1 . . . . . 141 THR CA . 52544 1 657 . 1 . 1 141 141 THR CB C 13 69.387 0.09 . 1 . . . . . 141 THR CB . 52544 1 658 . 1 . 1 141 141 THR N N 15 110.665 0.03 . 1 . . . . . 141 THR N . 52544 1 659 . 1 . 1 142 142 ARG H H 1 8.698 0.00 . 1 . . . . . 142 ARG H . 52544 1 660 . 1 . 1 142 142 ARG C C 13 178.979 0.02 . 1 . . . . . 142 ARG C . 52544 1 661 . 1 . 1 142 142 ARG CA C 13 59.041 0.03 . 1 . . . . . 142 ARG CA . 52544 1 662 . 1 . 1 142 142 ARG CB C 13 28.422 0.04 . 1 . . . . . 142 ARG CB . 52544 1 663 . 1 . 1 142 142 ARG N N 15 122.348 0.06 . 1 . . . . . 142 ARG N . 52544 1 664 . 1 . 1 143 143 SER H H 1 8.317 0.00 . 1 . . . . . 143 SER H . 52544 1 665 . 1 . 1 143 143 SER C C 13 175.414 0.00 . 1 . . . . . 143 SER C . 52544 1 666 . 1 . 1 143 143 SER CA C 13 59.966 0.06 . 1 . . . . . 143 SER CA . 52544 1 667 . 1 . 1 143 143 SER CB C 13 61.480 0.04 . 1 . . . . . 143 SER CB . 52544 1 668 . 1 . 1 143 143 SER N N 15 111.725 0.04 . 1 . . . . . 143 SER N . 52544 1 669 . 1 . 1 144 144 PHE H H 1 7.737 0.00 . 1 . . . . . 144 PHE H . 52544 1 670 . 1 . 1 144 144 PHE C C 13 177.969 0.00 . 1 . . . . . 144 PHE C . 52544 1 671 . 1 . 1 144 144 PHE CA C 13 60.359 0.02 . 1 . . . . . 144 PHE CA . 52544 1 672 . 1 . 1 144 144 PHE CB C 13 38.451 0.01 . 1 . . . . . 144 PHE CB . 52544 1 673 . 1 . 1 144 144 PHE N N 15 124.524 0.02 . 1 . . . . . 144 PHE N . 52544 1 674 . 1 . 1 145 145 TYR H H 1 7.409 0.00 . 1 . . . . . 145 TYR H . 52544 1 675 . 1 . 1 145 145 TYR C C 13 178.279 0.00 . 1 . . . . . 145 TYR C . 52544 1 676 . 1 . 1 145 145 TYR CA C 13 60.587 0.02 . 1 . . . . . 145 TYR CA . 52544 1 677 . 1 . 1 145 145 TYR CB C 13 36.735 0.07 . 1 . . . . . 145 TYR CB . 52544 1 678 . 1 . 1 145 145 TYR N N 15 115.431 0.02 . 1 . . . . . 145 TYR N . 52544 1 679 . 1 . 1 146 146 LYS H H 1 7.950 0.01 . 1 . . . . . 146 LYS H . 52544 1 680 . 1 . 1 146 146 LYS C C 13 178.854 0.01 . 1 . . . . . 146 LYS C . 52544 1 681 . 1 . 1 146 146 LYS CA C 13 60.053 0.06 . 1 . . . . . 146 LYS CA . 52544 1 682 . 1 . 1 146 146 LYS CB C 13 30.947 0.02 . 1 . . . . . 146 LYS CB . 52544 1 683 . 1 . 1 146 146 LYS N N 15 116.601 0.04 . 1 . . . . . 146 LYS N . 52544 1 684 . 1 . 1 147 147 HIS H H 1 7.657 0.00 . 1 . . . . . 147 HIS H . 52544 1 685 . 1 . 1 147 147 HIS C C 13 179.466 0.00 . 1 . . . . . 147 HIS C . 52544 1 686 . 1 . 1 147 147 HIS CA C 13 58.627 0.03 . 1 . . . . . 147 HIS CA . 52544 1 687 . 1 . 1 147 147 HIS CB C 13 29.198 0.00 . 1 . . . . . 147 HIS CB . 52544 1 688 . 1 . 1 147 147 HIS N N 15 117.230 0.03 . 1 . . . . . 147 HIS N . 52544 1 689 . 1 . 1 148 148 ILE H H 1 7.424 0.00 . 1 . . . . . 148 ILE H . 52544 1 690 . 1 . 1 148 148 ILE C C 13 178.175 0.01 . 1 . . . . . 148 ILE C . 52544 1 691 . 1 . 1 148 148 ILE CA C 13 64.105 0.00 . 1 . . . . . 148 ILE CA . 52544 1 692 . 1 . 1 148 148 ILE CB C 13 36.310 0.07 . 1 . . . . . 148 ILE CB . 52544 1 693 . 1 . 1 148 148 ILE N N 15 119.533 0.03 . 1 . . . . . 148 ILE N . 52544 1 694 . 1 . 1 149 149 LEU H H 1 7.380 0.00 . 1 . . . . . 149 LEU H . 52544 1 695 . 1 . 1 149 149 LEU C C 13 176.766 0.01 . 1 . . . . . 149 LEU C . 52544 1 696 . 1 . 1 149 149 LEU CA C 13 54.447 0.06 . 1 . . . . . 149 LEU CA . 52544 1 697 . 1 . 1 149 149 LEU CB C 13 41.688 0.00 . 1 . . . . . 149 LEU CB . 52544 1 698 . 1 . 1 149 149 LEU N N 15 116.327 0.05 . 1 . . . . . 149 LEU N . 52544 1 699 . 1 . 1 150 150 GLY H H 1 7.679 0.00 . 1 . . . . . 150 GLY H . 52544 1 700 . 1 . 1 150 150 GLY C C 13 175.611 0.01 . 1 . . . . . 150 GLY C . 52544 1 701 . 1 . 1 150 150 GLY CA C 13 45.117 0.03 . 1 . . . . . 150 GLY CA . 52544 1 702 . 1 . 1 150 150 GLY N N 15 105.183 0.04 . 1 . . . . . 150 GLY N . 52544 1 703 . 1 . 1 151 151 LYS H H 1 8.013 0.00 . 1 . . . . . 151 LYS H . 52544 1 704 . 1 . 1 151 151 LYS C C 13 176.167 0.02 . 1 . . . . . 151 LYS C . 52544 1 705 . 1 . 1 151 151 LYS CA C 13 54.542 0.04 . 1 . . . . . 151 LYS CA . 52544 1 706 . 1 . 1 151 151 LYS CB C 13 32.065 0.07 . 1 . . . . . 151 LYS CB . 52544 1 707 . 1 . 1 151 151 LYS N N 15 118.863 0.02 . 1 . . . . . 151 LYS N . 52544 1 708 . 1 . 1 152 152 SER H H 1 8.000 0.00 . 1 . . . . . 152 SER H . 52544 1 709 . 1 . 1 152 152 SER C C 13 175.028 0.00 . 1 . . . . . 152 SER C . 52544 1 710 . 1 . 1 152 152 SER CA C 13 57.161 0.00 . 1 . . . . . 152 SER CA . 52544 1 711 . 1 . 1 152 152 SER CB C 13 62.804 0.00 . 1 . . . . . 152 SER CB . 52544 1 712 . 1 . 1 152 152 SER N N 15 115.542 0.01 . 1 . . . . . 152 SER N . 52544 1 713 . 1 . 1 158 158 GLY H H 1 8.531 0.01 . 1 . . . . . 158 GLY H . 52544 1 714 . 1 . 1 158 158 GLY C C 13 175.744 0.00 . 1 . . . . . 158 GLY C . 52544 1 715 . 1 . 1 158 158 GLY CA C 13 45.810 0.04 . 1 . . . . . 158 GLY CA . 52544 1 716 . 1 . 1 158 158 GLY N N 15 110.922 0.05 . 1 . . . . . 158 GLY N . 52544 1 717 . 1 . 1 159 159 ALA H H 1 8.157 0.00 . 1 . . . . . 159 ALA H . 52544 1 718 . 1 . 1 159 159 ALA C C 13 178.157 0.01 . 1 . . . . . 159 ALA C . 52544 1 719 . 1 . 1 159 159 ALA CA C 13 52.955 0.06 . 1 . . . . . 159 ALA CA . 52544 1 720 . 1 . 1 159 159 ALA CB C 13 18.396 0.03 . 1 . . . . . 159 ALA CB . 52544 1 721 . 1 . 1 159 159 ALA N N 15 122.506 0.04 . 1 . . . . . 159 ALA N . 52544 1 722 . 1 . 1 160 160 ILE H H 1 7.278 0.00 . 1 . . . . . 160 ILE H . 52544 1 723 . 1 . 1 160 160 ILE C C 13 175.858 0.00 . 1 . . . . . 160 ILE C . 52544 1 724 . 1 . 1 160 160 ILE CA C 13 59.011 0.02 . 1 . . . . . 160 ILE CA . 52544 1 725 . 1 . 1 160 160 ILE CB C 13 37.742 0.06 . 1 . . . . . 160 ILE CB . 52544 1 726 . 1 . 1 160 160 ILE N N 15 107.276 0.04 . 1 . . . . . 160 ILE N . 52544 1 727 . 1 . 1 161 161 ARG H H 1 7.148 0.00 . 1 . . . . . 161 ARG H . 52544 1 728 . 1 . 1 161 161 ARG C C 13 179.025 0.00 . 1 . . . . . 161 ARG C . 52544 1 729 . 1 . 1 161 161 ARG CA C 13 59.002 0.00 . 1 . . . . . 161 ARG CA . 52544 1 730 . 1 . 1 161 161 ARG CB C 13 29.555 0.04 . 1 . . . . . 161 ARG CB . 52544 1 731 . 1 . 1 161 161 ARG N N 15 121.102 0.04 . 1 . . . . . 161 ARG N . 52544 1 732 . 1 . 1 162 162 LYS H H 1 8.830 0.00 . 1 . . . . . 162 LYS H . 52544 1 733 . 1 . 1 162 162 LYS C C 13 179.350 0.01 . 1 . . . . . 162 LYS C . 52544 1 734 . 1 . 1 162 162 LYS CA C 13 58.844 0.01 . 1 . . . . . 162 LYS CA . 52544 1 735 . 1 . 1 162 162 LYS CB C 13 31.079 0.09 . 1 . . . . . 162 LYS CB . 52544 1 736 . 1 . 1 162 162 LYS N N 15 119.531 0.04 . 1 . . . . . 162 LYS N . 52544 1 737 . 1 . 1 163 163 GLN H H 1 9.813 0.00 . 1 . . . . . 163 GLN H . 52544 1 738 . 1 . 1 163 163 GLN C C 13 177.392 0.02 . 1 . . . . . 163 GLN C . 52544 1 739 . 1 . 1 163 163 GLN CA C 13 59.342 0.01 . 1 . . . . . 163 GLN CA . 52544 1 740 . 1 . 1 163 163 GLN CB C 13 27.246 0.05 . 1 . . . . . 163 GLN CB . 52544 1 741 . 1 . 1 163 163 GLN N N 15 122.854 0.07 . 1 . . . . . 163 GLN N . 52544 1 742 . 1 . 1 164 164 LEU H H 1 8.140 0.01 . 1 . . . . . 164 LEU H . 52544 1 743 . 1 . 1 164 164 LEU C C 13 177.983 0.01 . 1 . . . . . 164 LEU C . 52544 1 744 . 1 . 1 164 164 LEU CA C 13 56.318 0.03 . 1 . . . . . 164 LEU CA . 52544 1 745 . 1 . 1 164 164 LEU CB C 13 41.233 0.02 . 1 . . . . . 164 LEU CB . 52544 1 746 . 1 . 1 164 164 LEU N N 15 118.149 0.02 . 1 . . . . . 164 LEU N . 52544 1 747 . 1 . 1 165 165 ALA H H 1 7.888 0.00 . 1 . . . . . 165 ALA H . 52544 1 748 . 1 . 1 165 165 ALA C C 13 180.565 0.01 . 1 . . . . . 165 ALA C . 52544 1 749 . 1 . 1 165 165 ALA CA C 13 54.189 0.01 . 1 . . . . . 165 ALA CA . 52544 1 750 . 1 . 1 165 165 ALA CB C 13 16.780 0.09 . 1 . . . . . 165 ALA CB . 52544 1 751 . 1 . 1 165 165 ALA N N 15 119.126 0.05 . 1 . . . . . 165 ALA N . 52544 1 752 . 1 . 1 166 166 ALA H H 1 7.598 0.00 . 1 . . . . . 166 ALA H . 52544 1 753 . 1 . 1 166 166 ALA C C 13 178.808 0.02 . 1 . . . . . 166 ALA C . 52544 1 754 . 1 . 1 166 166 ALA CA C 13 54.233 0.04 . 1 . . . . . 166 ALA CA . 52544 1 755 . 1 . 1 166 166 ALA CB C 13 18.361 0.01 . 1 . . . . . 166 ALA CB . 52544 1 756 . 1 . 1 166 166 ALA N N 15 121.241 0.04 . 1 . . . . . 166 ALA N . 52544 1 757 . 1 . 1 167 167 PHE H H 1 8.062 0.00 . 1 . . . . . 167 PHE H . 52544 1 758 . 1 . 1 167 167 PHE C C 13 177.862 0.00 . 1 . . . . . 167 PHE C . 52544 1 759 . 1 . 1 167 167 PHE CA C 13 60.334 0.05 . 1 . . . . . 167 PHE CA . 52544 1 760 . 1 . 1 167 167 PHE CB C 13 38.564 0.03 . 1 . . . . . 167 PHE CB . 52544 1 761 . 1 . 1 167 167 PHE N N 15 118.602 0.03 . 1 . . . . . 167 PHE N . 52544 1 762 . 1 . 1 168 168 LEU H H 1 8.831 0.00 . 1 . . . . . 168 LEU H . 52544 1 763 . 1 . 1 168 168 LEU C C 13 177.556 0.02 . 1 . . . . . 168 LEU C . 52544 1 764 . 1 . 1 168 168 LEU CA C 13 56.261 0.02 . 1 . . . . . 168 LEU CA . 52544 1 765 . 1 . 1 168 168 LEU CB C 13 38.924 0.03 . 1 . . . . . 168 LEU CB . 52544 1 766 . 1 . 1 168 168 LEU N N 15 118.320 0.02 . 1 . . . . . 168 LEU N . 52544 1 767 . 1 . 1 169 169 GLU H H 1 8.068 0.00 . 1 . . . . . 169 GLU H . 52544 1 768 . 1 . 1 169 169 GLU C C 13 180.208 0.00 . 1 . . . . . 169 GLU C . 52544 1 769 . 1 . 1 169 169 GLU CA C 13 58.638 0.02 . 1 . . . . . 169 GLU CA . 52544 1 770 . 1 . 1 169 169 GLU CB C 13 28.867 0.00 . 1 . . . . . 169 GLU CB . 52544 1 771 . 1 . 1 169 169 GLU N N 15 118.642 0.02 . 1 . . . . . 169 GLU N . 52544 1 772 . 1 . 1 170 170 GLY H H 1 7.757 0.01 . 1 . . . . . 170 GLY H . 52544 1 773 . 1 . 1 170 170 GLY C C 13 174.852 0.00 . 1 . . . . . 170 GLY C . 52544 1 774 . 1 . 1 170 170 GLY CA C 13 45.697 0.01 . 1 . . . . . 170 GLY CA . 52544 1 775 . 1 . 1 170 170 GLY N N 15 103.423 0.03 . 1 . . . . . 170 GLY N . 52544 1 776 . 1 . 1 171 171 PHE H H 1 8.006 0.00 . 1 . . . . . 171 PHE H . 52544 1 777 . 1 . 1 171 171 PHE C C 13 178.631 0.04 . 1 . . . . . 171 PHE C . 52544 1 778 . 1 . 1 171 171 PHE CA C 13 58.897 0.04 . 1 . . . . . 171 PHE CA . 52544 1 779 . 1 . 1 171 171 PHE CB C 13 39.160 0.08 . 1 . . . . . 171 PHE CB . 52544 1 780 . 1 . 1 171 171 PHE N N 15 122.314 0.03 . 1 . . . . . 171 PHE N . 52544 1 781 . 1 . 1 172 172 TYR H H 1 9.042 0.00 . 1 . . . . . 172 TYR H . 52544 1 782 . 1 . 1 172 172 TYR C C 13 178.635 0.00 . 1 . . . . . 172 TYR C . 52544 1 783 . 1 . 1 172 172 TYR CA C 13 54.793 0.11 . 1 . . . . . 172 TYR CA . 52544 1 784 . 1 . 1 172 172 TYR CB C 13 35.934 0.04 . 1 . . . . . 172 TYR CB . 52544 1 785 . 1 . 1 172 172 TYR N N 15 116.982 0.04 . 1 . . . . . 172 TYR N . 52544 1 786 . 1 . 1 173 173 GLU H H 1 7.194 0.00 . 1 . . . . . 173 GLU H . 52544 1 787 . 1 . 1 173 173 GLU C C 13 177.201 0.01 . 1 . . . . . 173 GLU C . 52544 1 788 . 1 . 1 173 173 GLU CA C 13 57.385 0.03 . 1 . . . . . 173 GLU CA . 52544 1 789 . 1 . 1 173 173 GLU CB C 13 29.900 0.09 . 1 . . . . . 173 GLU CB . 52544 1 790 . 1 . 1 173 173 GLU N N 15 116.388 0.02 . 1 . . . . . 173 GLU N . 52544 1 791 . 1 . 1 174 174 ILE H H 1 7.068 0.00 . 1 . . . . . 174 ILE H . 52544 1 792 . 1 . 1 174 174 ILE C C 13 174.353 0.01 . 1 . . . . . 174 ILE C . 52544 1 793 . 1 . 1 174 174 ILE CA C 13 60.453 0.02 . 1 . . . . . 174 ILE CA . 52544 1 794 . 1 . 1 174 174 ILE CB C 13 37.016 0.05 . 1 . . . . . 174 ILE CB . 52544 1 795 . 1 . 1 174 174 ILE N N 15 115.301 0.02 . 1 . . . . . 174 ILE N . 52544 1 796 . 1 . 1 175 175 ILE H H 1 7.911 0.00 . 1 . . . . . 175 ILE H . 52544 1 797 . 1 . 1 175 175 ILE C C 13 171.482 0.00 . 1 . . . . . 175 ILE C . 52544 1 798 . 1 . 1 175 175 ILE CA C 13 54.764 0.00 . 1 . . . . . 175 ILE CA . 52544 1 799 . 1 . 1 175 175 ILE N N 15 118.736 0.02 . 1 . . . . . 175 ILE N . 52544 1 800 . 1 . 1 176 176 PRO C C 13 177.805 0.01 . 1 . . . . . 176 PRO C . 52544 1 801 . 1 . 1 176 176 PRO CA C 13 61.820 0.01 . 1 . . . . . 176 PRO CA . 52544 1 802 . 1 . 1 176 176 PRO CB C 13 31.784 0.00 . 1 . . . . . 176 PRO CB . 52544 1 803 . 1 . 1 177 177 LYS H H 1 8.376 0.00 . 1 . . . . . 177 LYS H . 52544 1 804 . 1 . 1 177 177 LYS C C 13 179.044 0.01 . 1 . . . . . 177 LYS C . 52544 1 805 . 1 . 1 177 177 LYS CA C 13 58.775 0.05 . 1 . . . . . 177 LYS CA . 52544 1 806 . 1 . 1 177 177 LYS CB C 13 30.869 0.07 . 1 . . . . . 177 LYS CB . 52544 1 807 . 1 . 1 177 177 LYS N N 15 126.355 0.05 . 1 . . . . . 177 LYS N . 52544 1 808 . 1 . 1 178 178 ARG H H 1 8.702 0.00 . 1 . . . . . 178 ARG H . 52544 1 809 . 1 . 1 178 178 ARG C C 13 177.096 0.01 . 1 . . . . . 178 ARG C . 52544 1 810 . 1 . 1 178 178 ARG CA C 13 57.210 0.01 . 1 . . . . . 178 ARG CA . 52544 1 811 . 1 . 1 178 178 ARG CB C 13 28.035 0.04 . 1 . . . . . 178 ARG CB . 52544 1 812 . 1 . 1 178 178 ARG N N 15 114.989 0.02 . 1 . . . . . 178 ARG N . 52544 1 813 . 1 . 1 179 179 LEU H H 1 7.437 0.00 . 1 . . . . . 179 LEU H . 52544 1 814 . 1 . 1 179 179 LEU C C 13 177.122 0.00 . 1 . . . . . 179 LEU C . 52544 1 815 . 1 . 1 179 179 LEU CA C 13 55.289 0.03 . 1 . . . . . 179 LEU CA . 52544 1 816 . 1 . 1 179 179 LEU CB C 13 41.451 0.05 . 1 . . . . . 179 LEU CB . 52544 1 817 . 1 . 1 179 179 LEU N N 15 117.551 0.01 . 1 . . . . . 179 LEU N . 52544 1 818 . 1 . 1 180 180 ILE H H 1 7.676 0.01 . 1 . . . . . 180 ILE H . 52544 1 819 . 1 . 1 180 180 ILE C C 13 175.682 0.02 . 1 . . . . . 180 ILE C . 52544 1 820 . 1 . 1 180 180 ILE CA C 13 58.636 0.03 . 1 . . . . . 180 ILE CA . 52544 1 821 . 1 . 1 180 180 ILE CB C 13 38.793 0.02 . 1 . . . . . 180 ILE CB . 52544 1 822 . 1 . 1 180 180 ILE N N 15 115.903 0.04 . 1 . . . . . 180 ILE N . 52544 1 823 . 1 . 1 181 181 SER H H 1 7.786 0.00 . 1 . . . . . 181 SER H . 52544 1 824 . 1 . 1 181 181 SER C C 13 174.114 0.00 . 1 . . . . . 181 SER C . 52544 1 825 . 1 . 1 181 181 SER CA C 13 59.480 0.06 . 1 . . . . . 181 SER CA . 52544 1 826 . 1 . 1 181 181 SER CB C 13 62.679 0.02 . 1 . . . . . 181 SER CB . 52544 1 827 . 1 . 1 181 181 SER N N 15 111.052 0.04 . 1 . . . . . 181 SER N . 52544 1 828 . 1 . 1 182 182 ILE H H 1 6.864 0.00 . 1 . . . . . 182 ILE H . 52544 1 829 . 1 . 1 182 182 ILE C C 13 176.551 0.01 . 1 . . . . . 182 ILE C . 52544 1 830 . 1 . 1 182 182 ILE CA C 13 61.704 0.12 . 1 . . . . . 182 ILE CA . 52544 1 831 . 1 . 1 182 182 ILE CB C 13 36.517 0.03 . 1 . . . . . 182 ILE CB . 52544 1 832 . 1 . 1 182 182 ILE N N 15 114.627 0.01 . 1 . . . . . 182 ILE N . 52544 1 833 . 1 . 1 183 183 PHE H H 1 7.363 0.00 . 1 . . . . . 183 PHE H . 52544 1 834 . 1 . 1 183 183 PHE C C 13 175.367 0.01 . 1 . . . . . 183 PHE C . 52544 1 835 . 1 . 1 183 183 PHE CA C 13 57.947 0.08 . 1 . . . . . 183 PHE CA . 52544 1 836 . 1 . 1 183 183 PHE CB C 13 39.278 0.03 . 1 . . . . . 183 PHE CB . 52544 1 837 . 1 . 1 183 183 PHE N N 15 121.240 0.02 . 1 . . . . . 183 PHE N . 52544 1 838 . 1 . 1 184 184 THR H H 1 8.923 0.00 . 1 . . . . . 184 THR H . 52544 1 839 . 1 . 1 184 184 THR C C 13 175.892 0.02 . 1 . . . . . 184 THR C . 52544 1 840 . 1 . 1 184 184 THR CA C 13 59.783 0.00 . 1 . . . . . 184 THR CA . 52544 1 841 . 1 . 1 184 184 THR CB C 13 70.173 0.00 . 1 . . . . . 184 THR CB . 52544 1 842 . 1 . 1 184 184 THR N N 15 109.454 0.04 . 1 . . . . . 184 THR N . 52544 1 843 . 1 . 1 185 185 GLU H H 1 10.110 0.01 . 1 . . . . . 185 GLU H . 52544 1 844 . 1 . 1 185 185 GLU C C 13 178.164 0.00 . 1 . . . . . 185 GLU C . 52544 1 845 . 1 . 1 185 185 GLU CA C 13 60.189 0.07 . 1 . . . . . 185 GLU CA . 52544 1 846 . 1 . 1 185 185 GLU CB C 13 27.474 0.02 . 1 . . . . . 185 GLU CB . 52544 1 847 . 1 . 1 185 185 GLU N N 15 120.080 0.08 . 1 . . . . . 185 GLU N . 52544 1 848 . 1 . 1 186 186 GLN H H 1 8.177 0.00 . 1 . . . . . 186 GLN H . 52544 1 849 . 1 . 1 186 186 GLN C C 13 178.856 0.01 . 1 . . . . . 186 GLN C . 52544 1 850 . 1 . 1 186 186 GLN CA C 13 57.904 0.07 . 1 . . . . . 186 GLN CA . 52544 1 851 . 1 . 1 186 186 GLN CB C 13 27.229 0.04 . 1 . . . . . 186 GLN CB . 52544 1 852 . 1 . 1 186 186 GLN N N 15 118.686 0.02 . 1 . . . . . 186 GLN N . 52544 1 853 . 1 . 1 187 187 GLU H H 1 7.392 0.00 . 1 . . . . . 187 GLU H . 52544 1 854 . 1 . 1 187 187 GLU C C 13 177.725 0.01 . 1 . . . . . 187 GLU C . 52544 1 855 . 1 . 1 187 187 GLU CA C 13 57.308 0.01 . 1 . . . . . 187 GLU CA . 52544 1 856 . 1 . 1 187 187 GLU CB C 13 28.962 0.06 . 1 . . . . . 187 GLU CB . 52544 1 857 . 1 . 1 187 187 GLU N N 15 119.376 0.02 . 1 . . . . . 187 GLU N . 52544 1 858 . 1 . 1 188 188 LEU H H 1 8.585 0.00 . 1 . . . . . 188 LEU H . 52544 1 859 . 1 . 1 188 188 LEU C C 13 177.405 0.01 . 1 . . . . . 188 LEU C . 52544 1 860 . 1 . 1 188 188 LEU CA C 13 56.161 0.02 . 1 . . . . . 188 LEU CA . 52544 1 861 . 1 . 1 188 188 LEU CB C 13 40.442 0.00 . 1 . . . . . 188 LEU CB . 52544 1 862 . 1 . 1 188 188 LEU N N 15 119.570 0.02 . 1 . . . . . 188 LEU N . 52544 1 863 . 1 . 1 189 189 GLU H H 1 6.949 0.00 . 1 . . . . . 189 GLU H . 52544 1 864 . 1 . 1 189 189 GLU C C 13 178.658 0.01 . 1 . . . . . 189 GLU C . 52544 1 865 . 1 . 1 189 189 GLU CA C 13 58.731 0.09 . 1 . . . . . 189 GLU CA . 52544 1 866 . 1 . 1 189 189 GLU CB C 13 28.054 0.04 . 1 . . . . . 189 GLU CB . 52544 1 867 . 1 . 1 189 189 GLU N N 15 117.834 0.02 . 1 . . . . . 189 GLU N . 52544 1 868 . 1 . 1 190 190 LEU H H 1 7.101 0.00 . 1 . . . . . 190 LEU H . 52544 1 869 . 1 . 1 190 190 LEU C C 13 179.741 0.01 . 1 . . . . . 190 LEU C . 52544 1 870 . 1 . 1 190 190 LEU CA C 13 56.421 0.02 . 1 . . . . . 190 LEU CA . 52544 1 871 . 1 . 1 190 190 LEU CB C 13 40.486 0.00 . 1 . . . . . 190 LEU CB . 52544 1 872 . 1 . 1 190 190 LEU N N 15 119.887 0.03 . 1 . . . . . 190 LEU N . 52544 1 873 . 1 . 1 191 191 LEU H H 1 8.261 0.00 . 1 . . . . . 191 LEU H . 52544 1 874 . 1 . 1 191 191 LEU C C 13 177.212 0.01 . 1 . . . . . 191 LEU C . 52544 1 875 . 1 . 1 191 191 LEU CA C 13 56.290 0.03 . 1 . . . . . 191 LEU CA . 52544 1 876 . 1 . 1 191 191 LEU CB C 13 42.141 0.02 . 1 . . . . . 191 LEU CB . 52544 1 877 . 1 . 1 191 191 LEU N N 15 121.264 0.03 . 1 . . . . . 191 LEU N . 52544 1 878 . 1 . 1 192 192 ILE H H 1 7.698 0.00 . 1 . . . . . 192 ILE H . 52544 1 879 . 1 . 1 192 192 ILE C C 13 175.995 0.00 . 1 . . . . . 192 ILE C . 52544 1 880 . 1 . 1 192 192 ILE CA C 13 63.593 0.06 . 1 . . . . . 192 ILE CA . 52544 1 881 . 1 . 1 192 192 ILE CB C 13 37.992 0.02 . 1 . . . . . 192 ILE CB . 52544 1 882 . 1 . 1 192 192 ILE N N 15 114.347 0.04 . 1 . . . . . 192 ILE N . 52544 1 883 . 1 . 1 193 193 SER H H 1 8.148 0.00 . 1 . . . . . 193 SER H . 52544 1 884 . 1 . 1 193 193 SER C C 13 175.972 0.02 . 1 . . . . . 193 SER C . 52544 1 885 . 1 . 1 193 193 SER CA C 13 57.701 0.01 . 1 . . . . . 193 SER CA . 52544 1 886 . 1 . 1 193 193 SER CB C 13 65.531 0.02 . 1 . . . . . 193 SER CB . 52544 1 887 . 1 . 1 193 193 SER N N 15 110.348 0.03 . 1 . . . . . 193 SER N . 52544 1 888 . 1 . 1 194 194 GLY H H 1 8.116 0.00 . 1 . . . . . 194 GLY H . 52544 1 889 . 1 . 1 194 194 GLY C C 13 172.536 0.01 . 1 . . . . . 194 GLY C . 52544 1 890 . 1 . 1 194 194 GLY CA C 13 44.866 0.09 . 1 . . . . . 194 GLY CA . 52544 1 891 . 1 . 1 194 194 GLY N N 15 111.995 0.04 . 1 . . . . . 194 GLY N . 52544 1 892 . 1 . 1 195 195 LEU H H 1 7.585 0.00 . 1 . . . . . 195 LEU H . 52544 1 893 . 1 . 1 195 195 LEU C C 13 182.108 0.00 . 1 . . . . . 195 LEU C . 52544 1 894 . 1 . 1 195 195 LEU CA C 13 55.759 0.00 . 1 . . . . . 195 LEU CA . 52544 1 895 . 1 . 1 195 195 LEU CB C 13 42.637 0.00 . 1 . . . . . 195 LEU CB . 52544 1 896 . 1 . 1 195 195 LEU N N 15 126.289 0.02 . 1 . . . . . 195 LEU N . 52544 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 52544 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name 15N-HSQC _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 ?-? 121.782 8.085 ?-? 117.830 7.049 ?-? 119.686 7.619 ?-? 125.314 7.663 G3N-H 109.679 8.641 S4N-H 116.438 8.377 D5N-H 121.935 8.552 F6N-H 121.166 8.395 D7N-H 118.694 8.193 V8N-H 120.108 7.753 K9N-H 121.138 7.958 R10N-H 119.031 8.850 K11N-H 119.351 7.762 Y12N-H 121.451 7.787 F13N-H 120.417 8.979 R14N-H 116.084 8.370 Q15N-H 119.634 7.981 E16N-H 120.458 8.313 L17N-H 120.764 8.090 E18N-H 117.789 7.806 R19N-H 120.728 7.780 L20N-H 118.365 7.650 D21N-H 117.329 7.311 E22N-H 122.095 7.288 G23N-H 111.452 8.782 L24N-H 121.601 7.705 R25N-H 127.111 8.720 K26N-H 124.568 8.238 E27N-H 120.800 8.032 D28N-H 120.171 8.264 M29N-H 126.621 9.034 A30N-H 130.190 8.433 V31N-H 123.077 8.230 H32N-H 126.909 8.988 V33N-H 113.591 8.378 R34N-H 122.399 8.990 R35N-H 124.347 9.310 D36N-H 112.846 8.640 H37N-H 119.008 7.994 V38N-H 120.805 8.311 F39N-H 124.641 9.571 E40N-H 118.295 9.124 D41N-H 120.186 8.937 S42N-H 116.995 8.292 Y43N-H 123.500 8.071 R44N-H 122.464 8.146 E45N-H 115.375 8.104 L46N-H 112.918 8.067 H47N-H 119.827 8.624 R48N-H 115.773 7.910 K49N-H 118.536 6.870 S50N-H 121.051 9.645 E52N-H 113.709 8.047 E53N-H 120.828 7.803 M54N-H 113.158 7.382 K55N-H 117.490 7.095 N56N-H 115.656 7.181 R57N-H 118.917 7.934 L58N-H 124.717 8.738 Y59N-H 125.288 8.246 I60N-H 124.844 7.990 V61N-H 127.252 8.303 F62N-H 127.482 8.598 E63N-H 125.570 8.819 G64N-H 114.027 9.008 E65N-H 119.421 7.861 E66N-H 122.289 8.705 G67N-H 110.241 8.617 Q68N-H 119.455 8.056 D69N-H 120.574 8.265 A70N-H 127.938 8.677 G71N-H 107.805 8.665 G72N-H 111.580 8.261 L73N-H 122.741 8.084 L74N-H 120.459 7.895 R75N-H 117.461 7.828 E76N-H 120.548 8.239 W77N-H 120.763 8.988 W77NE1-HE1 126.061 9.550 Y78N-H 117.144 8.668 M79N-H 119.322 7.979 I80N-H 119.768 8.648 I81N-H 120.800 8.825 S82N-H 114.330 7.628 R83N-H 118.601 7.138 E84N-H 119.019 8.585 M85N-H 114.712 7.692 F86N-H 113.805 6.400 N87N-H 123.809 7.856 M89N-H 118.350 8.536 Y90N-H 116.286 6.996 A91N-H 113.769 7.453 L92N-H 115.909 7.728 F93N-H 112.865 7.689 R94N-H 120.278 9.578 T95N-H 114.522 8.522 S96N-H 119.328 8.298 G98N-H 109.341 8.033 D99N-H 120.181 8.323 R100N-H 117.152 7.645 V101N-H 124.611 8.335 T102N-H 117.527 7.333 Y103N-H 118.762 8.329 T104N-H 112.230 8.994 I105N-H 125.043 8.128 N106N-H 125.676 8.617 S108N-H 111.430 7.221 S109N-H 117.837 7.701 N114N-H 114.695 7.829 H115N-H 119.548 8.501 L116N-H 119.726 7.696 S117N-H 115.174 7.731 Y118N-H 121.561 8.071 F119N-H 119.309 9.066 K120N-H 119.817 7.834 F121N-H 118.992 7.873 V122N-H 118.881 8.968 R124N-H 120.248 7.837 I125N-H 119.583 8.167 V126N-H 119.910 8.460 A127N-H 119.037 7.866 K128N-H 120.655 8.939 A129N-H 123.455 8.550 V130N-H 117.668 7.704 Y131N-H 125.815 9.598 D132N-H 119.260 9.026 N133N-H 119.369 8.269 R134N-H 119.379 8.494 L135N-H 120.920 7.775 L136N-H 120.130 8.425 E137N-H 122.206 8.200 C138N-H 117.853 6.902 Y139N-H 122.059 7.390 F140N-H 120.471 7.593 T141N-H 110.684 7.805 R142N-H 122.365 8.696 S143N-H 111.660 8.317 F144N-H 124.509 7.736 Y145N-H 115.417 7.405 K146N-H 116.583 7.945 H147N-H 117.253 7.658 I148N-H 119.527 7.417 L149N-H 116.283 7.382 G150N-H 105.176 7.680 K151N-H 118.835 8.012 S152N-H 115.534 7.994 G158N-H 110.860 8.527 A159N-H 122.492 8.158 I160N-H 107.269 7.276 R161N-H 121.075 7.148 K162N-H 119.510 8.833 Q163N-H 122.883 9.819 L164N-H 118.123 8.147 A165N-H 119.133 7.887 A166N-H 121.127 7.597 F167N-H 118.630 8.062 L168N-H 118.296 8.834 E169N-H 118.630 8.068 G170N-H 103.432 7.760 F171N-H 122.317 8.007 Y172N-H 116.909 9.044 E173N-H 116.357 7.194 I174N-H 115.330 7.072 I175N-H 118.763 7.913 K177N-H 126.347 8.374 R178N-H 114.979 8.705 L179N-H 117.538 7.432 I180N-H 115.900 7.681 S181N-H 111.005 7.786 I182N-H 114.618 6.862 F183N-H 121.227 7.361 T184N-H 109.402 8.923 E185N-H 120.041 10.113 Q186N-H 118.681 8.175 E187N-H 119.371 7.393 L188N-H 119.567 8.585 E189N-H 117.819 6.946 L190N-H 119.865 7.102 L191N-H 121.244 8.260 I192N-H 114.366 7.696 S193N-H 110.304 8.152 G194N-H 111.950 8.118 L195N-H 126.316 7.587 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . N 15 N . 'not observed' 35 ppm . . . . . . 52544 1 2 . . H 1 HN . 'not observed' 12 ppm . . . . . . 52544 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 . . 52544 1 3 $software_3 . . 52544 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 52544 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name HNCACB _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '3D HNCACB' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 ?-?-? 62.920 121.321 8.572 ?-?-? 57.260 121.933 8.081 ?-?-? 68.638 114.673 8.525 ?-?-? 28.400 117.932 7.039 ?-?-? 55.174 117.999 7.055 ?-?-? 19.295 120.777 8.914 ?-?-? 56.291 117.571 7.694 ?-?-? 62.236 125.717 8.615 ?-?-? 39.652 119.867 8.554 ?-?-? 42.121 121.566 7.403 ?-?-? 44.865 119.856 8.613 ?-?-? 32.028 125.138 7.652 ?-?-? 44.503 110.914 8.469 ?-?-? 53.075 122.477 8.114 ?-?-? 42.234 121.320 6.774 ?-?-? 44.485 120.284 8.226 ?-?-? 26.380 122.392 7.417 ?-?-? 42.026 121.311 7.665 ?-?-? 44.322 110.334 8.369 ?-?-? 42.316 121.308 7.342 ?-?-? 55.541 125.422 8.807 ?-?-? 32.449 114.383 6.859 ?-?-? 44.403 101.374 8.314 ?-?-? 57.763 110.914 8.543 ?-?-? 39.480 120.742 8.554 ?-?-? 68.779 113.805 8.519 ?-?-? 54.716 121.610 8.701 ?-?-? 62.451 108.312 8.026 ?-?-? 44.403 100.507 8.343 ?-?-? 33.386 125.657 8.232 ?-?-? 43.934 134.040 8.032 ?-?-? 54.013 121.032 8.701 ?-?-? 57.997 124.211 7.287 ?-?-? 60.576 116.117 7.410 ?-?-? 44.871 113.226 8.114 ?-?-? 27.995 128.259 8.719 ?-?-? 28.230 134.329 7.328 ?-?-? 29.636 125.368 7.657 ?-?-? 29.402 120.453 7.710 ?-?-? 49.794 101.663 6.771 ?-?-? 42.527 123.344 7.581 ?-?-? 42.059 113.805 8.355 ?-?-? 44.276 116.657 8.322 ?-?-? 44.403 131.728 8.308 ?-?-? 36.902 123.633 7.862 ?-?-? 29.167 116.406 8.050 ?-?-? 44.871 104.265 8.613 ?-?-? 31.980 101.663 6.747 ?-?-? 44.378 127.037 8.378 ?-?-? 44.403 127.970 8.343 ?-?-? 16.979 129.993 8.443 ?-?-? 42.258 121.984 7.143 ?-?-? 44.168 102.241 8.343 ?-?-? 39.715 117.852 7.645 ?-?-? 44.871 101.663 8.613 ?-?-? 35.261 124.790 8.238 ?-?-? 54.481 124.501 8.056 ?-?-? 44.403 112.937 8.378 ?-?-? 42.290 121.627 7.616 ?-?-? 44.403 101.374 8.373 ?-?-? 26.979 121.617 7.616 ?-?-? 57.096 112.934 8.083 ?-?-? 24.714 121.321 6.841 ?-?-? 44.168 105.710 8.642 ?-?-? 44.871 108.601 8.613 ?-?-? 45.340 108.312 8.361 ?-?-? 57.294 115.539 7.897 ?-?-? 53.537 119.069 7.997 ?-?-? 44.637 119.297 7.985 ?-?-? 44.403 124.211 8.320 ?-?-? 44.403 123.922 8.220 ?-?-? 44.124 115.208 8.379 ?-?-? 44.168 106.578 8.642 ?-?-? 62.685 110.046 8.032 ?-?-? 42.252 121.529 7.233 ?-?-? 44.507 108.309 8.362 ?-?-? 42.527 110.046 8.038 ?-?-? 55.185 117.563 7.704 ?-?-? 45.809 106.288 8.619 ?-?-? 35.963 122.350 7.414 ?-?-? 27.292 111.203 6.724 ?-?-? 44.403 125.946 8.378 ?-?-? 44.637 108.023 8.672 ?-?-? 29.636 109.468 8.619 ?-?-? 54.013 121.610 8.707 ?-?-? 43.934 106.288 8.032 ?-?-? 33.152 123.922 8.232 ?-?-? 44.403 133.462 8.226 ?-?-? 44.168 130.571 8.637 ?-?-? 44.871 132.017 8.613 ?-?-? 44.403 135.197 8.220 ?-?-? 46.043 108.601 8.660 ?-?-? 44.286 127.216 8.302 ?-?-? 47.918 125.657 7.581 ?-?-? 29.636 119.297 7.135 ?-?-? 44.637 127.102 7.557 ?-?-? 44.403 107.734 8.367 ?-?-? 30.808 119.297 6.877 ?-?-? 44.168 113.805 8.642 ?-?-? 42.059 113.805 8.226 ?-?-? 56.702 118.987 8.309 ?-?-? 40.652 118.430 8.273 ?-?-? 45.340 109.179 8.367 ?-?-? 57.294 115.539 6.994 ?-?-? 44.168 134.618 8.378 ?-?-? 44.403 103.109 8.320 ?-?-? 55.653 119.297 8.701 ?-?-? 25.126 121.317 6.774 ?-?-? 43.465 110.336 8.373 ?-?-? 28.464 116.117 7.193 ?-?-? 49.559 129.993 8.443 ?-?-? 44.168 103.976 8.373 ?-?-? 18.151 121.610 7.246 ?-?-? 32.449 119.297 8.056 ?-?-? 28.230 123.344 7.287 ?-?-? 54.716 120.742 8.554 ?-?-? 54.479 110.535 7.798 ?-?-? 58.935 121.032 7.358 ?-?-? 25.886 119.008 7.135 ?-?-? 40.184 116.117 7.311 ?-?-? 44.403 131.728 8.378 ?-?-? 18.385 101.663 6.777 ?-?-? 32.013 101.650 6.774 ?-?-? 39.715 116.406 7.639 ?-?-? 19.323 102.241 7.416 ?-?-? 57.294 117.563 7.997 ?-?-? 40.837 119.869 8.266 ?-?-? 51.434 119.586 8.296 ?-?-? 62.920 114.383 8.378 ?-?-? 28.933 124.790 8.332 ?-?-? 45.106 127.391 7.575 ?-?-? 44.403 117.563 8.232 ?-?-? 44.403 131.438 8.226 ?-?-? 53.335 119.297 7.641 ?-?-? 53.075 116.117 7.305 ?-?-? 45.106 126.813 8.707 ?-?-? 55.760 127.390 7.584 ?-?-? 44.403 100.507 8.373 ?-?-? 44.083 111.781 8.639 ?-?-? 30.105 123.922 8.349 ?-?-? 44.403 137.220 8.373 ?-?-? 60.343 119.614 8.052 ?-?-? 44.403 125.079 8.320 ?-?-? 60.980 121.032 7.153 ?-?-? 55.073 117.787 7.691 ?-?-? 34.793 121.321 6.777 ?-?-? 26.120 121.321 6.765 ?-?-? 58.935 115.250 8.707 ?-?-? 43.934 107.734 8.026 ?-?-? 32.683 112.070 6.871 ?-?-? 43.465 127.102 7.586 ?-?-? 46.747 113.805 8.326 ?-?-? 35.496 102.241 7.440 ?-?-? 44.871 120.742 8.607 ?-?-? 32.683 112.070 7.487 ?-?-? 44.871 116.984 7.322 ?-?-? 62.920 110.625 8.378 ?-?-? 26.260 121.333 7.663 ?-?-? 69.717 114.672 8.519 ?-?-? 54.451 116.411 8.066 ?-?-? 44.403 125.079 8.367 ?-?-? 25.947 121.992 7.141 ?-?-? 42.691 122.375 7.416 ?-?-? 44.871 117.852 8.613 ?-?-? 49.794 104.843 7.674 ?-?-? 54.950 122.766 8.549 ?-?-? 35.377 101.636 6.768 ?-?-? 44.637 102.819 8.232 ?-?-? 33.152 121.899 7.135 ?-?-? 42.293 120.453 7.240 ?-?-? 44.403 135.486 8.361 ?-?-? 44.447 108.893 8.365 ?-?-? 44.403 122.188 8.373 ?-?-? 29.636 124.501 8.701 ?-?-? 62.451 113.515 8.038 ?-?-? 61.748 114.961 8.009 ?-?-? 60.609 115.244 8.533 ?-?-? 44.403 113.805 8.314 ?-?-? 40.887 121.610 6.765 ?-?-? 44.507 108.023 8.222 ?-?-? 46.512 114.094 8.326 ?-?-? 29.870 125.368 8.701 ?-?-? 61.748 121.032 7.363 ?-?-? 30.568 120.205 7.643 ?-?-? 44.871 111.781 8.056 ?-?-? 44.403 127.970 8.367 ?-?-? 44.377 107.154 8.230 ?-?-? 57.997 121.032 7.293 ?-?-? 55.653 111.492 8.613 ?-?-? 44.403 130.571 8.226 ?-?-? 35.730 101.663 7.146 ?-?-? 29.636 121.032 8.701 ?-?-? 44.871 115.250 8.607 ?-?-? 33.152 121.610 7.410 ?-?-? 44.403 104.554 8.314 ?-?-? 44.871 124.501 8.619 ?-?-? 44.459 106.867 8.374 ?-?-? 53.992 120.150 7.859 ?-?-? 44.936 127.362 8.611 ?-?-? 58.097 115.232 8.380 ?-?-? 26.823 119.875 8.842 ?-?-? 57.093 119.562 8.535 ?-?-? 44.278 112.069 8.304 ?-?-? 44.403 121.899 7.287 ?-?-? 50.966 130.860 8.443 ?-?-? 45.809 112.070 8.531 ?-?-? 42.527 128.259 7.581 ?-?-? 26.267 120.607 7.663 ?-?-? 46.043 107.156 8.660 ?-?-? 44.594 122.136 8.549 ?-?-? 44.510 112.069 8.467 ?-?-? 30.448 119.273 7.645 ?-?-? 44.871 111.203 8.120 ?-?-? 54.231 120.531 7.862 ?-?-? 29.402 112.070 7.493 ?-?-? 54.448 119.505 7.992 ?-?-? 29.402 112.070 6.871 ?-?-? 33.026 122.377 7.417 ?-?-? 35.027 121.321 6.783 ?-?-? 44.403 102.819 8.220 ?-?-? 55.888 130.282 7.586 ?-?-? 44.403 113.805 8.226 ?-?-? 33.152 111.492 6.712 ?-?-? 57.294 113.515 7.997 ?-?-? 40.812 119.364 8.268 ?-?-? 54.013 123.344 8.701 ?-?-? 44.168 134.618 8.320 ?-?-? 44.871 113.226 8.613 ?-?-? 44.403 136.353 8.378 ?-?-? 45.809 122.477 8.015 ?-?-? 44.403 114.672 8.226 ?-?-? 46.043 108.601 8.637 ?-?-? 44.265 108.313 8.314 ?-?-? 44.416 112.683 8.226 ?-?-? 24.868 121.594 7.231 ?-?-? 36.356 118.710 8.267 ?-?-? 55.706 120.481 7.584 ?-?-? 42.634 127.117 7.579 ?-?-? 44.403 114.961 8.361 ?-?-? 44.273 106.002 8.315 ?-?-? 35.730 102.241 7.129 ?-?-? 48.352 121.853 8.087 ?-?-? 64.443 125.626 9.607 ?-?-? 54.481 128.259 8.062 ?-?-? 44.403 128.837 8.361 ?-?-? 54.416 118.665 8.290 ?-?-? 44.403 105.132 8.332 ?-?-? 44.403 132.595 8.373 ?-?-? 29.342 119.842 8.266 ?-?-? 30.034 118.718 7.862 ?-?-? 33.386 102.241 7.416 ?-?-? 44.305 118.548 8.373 ?-?-? 57.997 123.344 7.287 ?-?-? 62.677 125.089 7.653 ?-?-? 44.403 108.890 8.320 ?-?-? 43.740 116.135 8.602 ?-?-? 26.828 121.386 7.331 ?-?-? 37.371 115.828 7.182 ?-?-? 42.059 114.094 8.314 ?-?-? 54.481 122.477 7.586 ?-?-? 44.403 136.353 8.355 ?-?-? 44.252 106.864 8.310 ?-?-? 44.277 111.203 8.309 ?-?-? 43.934 111.492 8.032 ?-?-? 44.168 117.852 8.314 ?-?-? 44.403 124.211 8.367 ?-?-? 31.980 118.141 8.003 ?-?-? 35.475 121.576 7.229 ?-?-? 44.871 108.023 8.619 ?-?-? 57.529 115.828 7.170 ?-?-? 44.430 108.852 8.227 ?-?-? 47.450 108.023 8.660 ?-?-? 42.762 120.742 7.410 ?-?-? 42.293 122.477 6.771 ?-?-? 30.105 123.922 8.332 ?-?-? 29.402 121.610 8.056 ?-?-? 58.935 120.453 7.152 ?-?-? 54.950 116.406 7.651 ?-?-? 44.403 105.132 8.308 ?-?-? 42.527 120.453 6.853 ?-?-? 44.403 112.070 8.367 ?-?-? 56.003 123.343 8.235 ?-?-? 46.043 112.359 8.261 ?-?-? 42.527 124.211 7.586 ?-?-? 37.353 121.883 8.091 ?-?-? 44.586 117.109 7.644 ?-?-? 62.919 115.238 8.382 ?-?-? 60.341 118.430 7.135 ?-?-? 44.403 128.837 8.332 ?-?-? 55.653 121.032 8.701 ?-?-? 44.168 107.445 8.637 ?-?-? 56.200 118.557 8.071 ?-?-? 44.423 110.086 8.228 ?-?-? 43.998 110.046 8.027 ?-?-? 44.316 103.107 8.365 ?-?-? 35.730 121.610 7.416 ?-?-? 44.731 127.124 7.581 ?-?-? 27.058 123.055 9.810 ?-?-? 44.474 110.052 8.359 ?-?-? 44.290 110.046 8.316 ?-?-? 44.511 111.780 8.228 ?-?-? 42.640 127.390 7.580 ?-?-? 36.433 102.241 7.416 ?-?-? 44.871 111.492 8.613 ?-?-? 44.168 103.976 8.326 ?-?-? 44.168 121.321 6.783 ?-?-? 44.871 103.398 8.613 ?-?-? 49.090 101.663 6.777 ?-?-? 29.759 121.609 8.698 ?-?-? 44.441 107.706 8.354 ?-?-? 44.266 107.676 8.318 ?-?-? 44.403 126.813 8.226 ?-?-? 39.246 122.477 8.003 ?-?-? 44.422 101.956 8.222 ?-?-? 34.558 101.663 6.771 ?-?-? 44.403 133.462 8.355 ?-?-? 44.403 105.132 8.361 ?-?-? 40.069 118.430 7.310 ?-?-? 55.744 124.211 7.582 ?-?-? 25.886 121.321 7.141 ?-?-? 40.887 119.586 7.340 ?-?-? 44.871 136.642 8.607 ?-?-? 29.758 123.055 8.697 ?-?-? 44.871 112.359 8.613 ?-?-? 55.653 130.282 7.581 ?-?-? 53.544 115.539 7.645 ?-?-? 44.637 103.976 8.226 ?-?-? 33.152 111.203 6.724 ?-?-? 62.724 117.218 7.996 ?-?-? 53.075 118.430 7.305 ?-?-? 44.168 115.828 8.308 ?-?-? 44.403 106.867 8.343 ?-?-? 29.167 119.008 6.912 ?-?-? 44.412 104.840 8.228 ?-?-? 44.168 133.462 8.320 ?-?-? 44.403 105.710 8.226 ?-?-? 44.465 106.569 8.225 ?-?-? 44.758 110.045 8.032 ?-?-? 55.653 127.970 7.586 ?-?-? 44.403 134.618 8.361 ?-?-? 62.805 117.563 8.383 ?-?-? 39.480 123.055 8.549 ?-?-? 44.403 104.554 8.337 ?-?-? 44.168 114.961 8.314 ?-?-? 49.274 122.098 7.137 ?-?-? 62.451 110.914 8.525 ?-?-? 44.168 108.023 8.637 ?-?-? 44.403 127.970 8.332 ?-?-? 42.650 120.214 6.843 ?-?-? 42.171 120.582 7.662 ?-?-? 44.300 118.653 8.319 ?-?-? 44.960 105.435 8.609 ?-?-? 28.116 125.945 8.716 ?-?-? 44.168 112.648 8.642 ?-?-? 44.768 117.865 6.903 ?-?-? 44.168 131.728 8.314 ?-?-? 44.871 107.156 8.613 ?-?-? 44.403 102.241 8.355 ?-?-? 60.258 118.712 8.175 ?-?-? 44.637 126.813 8.232 ?-?-? 44.220 112.939 8.325 ?-?-? 49.794 102.241 7.416 ?-?-? 49.189 122.302 7.415 ?-?-? 26.341 121.306 7.413 ?-?-? 35.496 102.241 7.416 ?-?-? 54.469 121.632 8.054 ?-?-? 26.354 120.453 6.853 ?-?-? 55.419 121.610 8.701 ?-?-? 41.356 122.766 7.710 ?-?-? 44.871 106.288 8.619 ?-?-? 44.168 117.563 8.378 ?-?-? 24.948 119.586 7.334 ?-?-? 35.542 121.570 7.614 ?-?-? 44.871 114.094 8.613 ?-?-? 32.683 114.672 8.525 ?-?-? 62.920 123.922 8.332 ?-?-? 62.920 113.515 7.997 ?-?-? 44.403 103.976 8.332 ?-?-? 28.298 121.410 7.283 ?-?-? 49.325 121.321 6.771 ?-?-? 19.760 122.364 7.420 ?-?-? 53.778 122.766 7.704 ?-?-? 19.557 121.610 7.410 ?-?-? 55.888 123.344 7.586 ?-?-? 35.730 102.241 7.146 ?-?-? 57.997 117.563 8.384 ?-?-? 29.167 121.899 7.381 ?-?-? 44.871 116.984 8.613 ?-?-? 44.168 121.321 6.771 ?-?-? 43.934 110.625 8.026 ?-?-? 44.403 106.867 8.320 ?-?-? 44.403 109.757 8.367 ?-?-? 44.168 102.241 8.314 ?-?-? 44.871 102.530 8.613 ?-?-? 44.168 125.079 8.332 ?-?-? 29.870 123.922 8.695 ?-?-? 55.653 123.055 8.701 ?-?-? 44.403 105.999 8.373 ?-?-? 44.403 124.790 8.226 ?-?-? 44.403 113.805 8.361 P2CA-G3N-H 62.505 109.676 8.638 P2CB-G3N-H 31.172 109.712 8.642 G3CA-N-H 44.163 109.742 8.637 G3CA-S4N-H 44.205 116.401 8.381 S4CA-N-H 57.999 116.414 8.382 S4CA-D5N-H 58.050 121.951 8.552 S4CB-N-H 62.882 116.404 8.380 S4CB-D5N-H 62.908 121.944 8.552 D5CA-N-H 54.749 121.945 8.552 D5CA-F6N-H 54.774 121.176 8.393 D5CB-N-H 39.514 121.939 8.552 D5CB-F6N-H 39.529 121.158 8.397 F6CA-N-H 59.597 121.134 8.395 F6CA-D7N-H 59.529 118.698 8.189 F6CB-N-H 38.098 121.184 8.395 F6CB-D7N-H 38.169 118.632 8.192 D7CA-N-H 57.010 118.687 8.190 D7CA-V8N-H 57.103 120.171 7.751 D7CB-N-H 39.579 118.690 8.190 D7CB-V8N-H 39.559 120.076 7.747 V8CA-N-H 65.476 120.163 7.752 V8CA-K9N-H 65.502 121.163 7.969 V8CB-N-H 30.865 120.139 7.755 K9CA-N-H 59.128 121.153 7.959 K9CB-N-H 32.982 121.177 7.957 R10CA-N-H 59.742 118.959 8.853 R10CA-K11N-H 59.980 119.346 7.760 R10CB-N-H 28.875 118.946 8.855 R10CB-K11N-H 28.808 119.372 7.758 K11CA-N-H 58.791 119.390 7.762 K11CA-Y12N-H 58.905 121.520 7.784 K11CB-N-H 31.258 119.363 7.761 K11CB-Y12N-H 31.262 121.375 7.775 Y12CA-N-H 60.211 121.489 7.785 Y12CB-N-H 36.868 121.533 7.784 F13CA-N-H 59.848 120.403 8.974 F13CA-R14N-H 59.832 116.107 8.370 F13CB-N-H 39.381 120.376 8.983 R14CA-N-H 57.370 116.084 8.376 R14CB-N-H 27.082 116.117 8.374 Q15CA-N-H 57.795 119.614 7.977 Q15CB-N-H 27.448 119.656 7.984 Q15CB-E16N-H 27.526 120.453 8.314 E16CA-N-H 57.451 120.418 8.312 E16CB-N-H 28.698 120.453 8.314 E16CB-L17N-H 28.708 120.733 8.079 L17CA-N-H 56.946 120.764 8.082 L17CB-N-H 40.793 120.732 8.086 L17CB-E18N-H 40.729 117.774 7.805 E18CA-N-H 58.232 117.789 7.804 E18CB-N-H 27.921 117.777 7.805 R19CA-N-H 58.367 120.723 7.780 R19CA-L20N-H 58.405 118.474 7.650 R19CB-N-H 29.023 120.730 7.784 R19CB-L20N-H 29.111 118.383 7.644 L20CA-N-H 55.920 118.464 7.646 L20CA-D21N-H 55.856 117.268 7.304 L20CB-N-H 40.465 118.447 7.647 D21CA-N-H 53.087 117.310 7.309 D21CA-E22N-H 53.129 122.149 7.288 D21CB-N-H 40.090 117.288 7.309 D21CB-E22N-H 39.955 122.126 7.286 E22CA-N-H 58.019 122.131 7.287 E22CA-G23N-H 58.015 111.454 8.777 E22CB-N-H 28.251 122.127 7.287 E22CB-G23N-H 28.293 111.454 8.778 G23CA-N-H 44.009 111.478 8.776 G23CA-L24N-H 44.097 121.617 7.704 L24CA-N-H 53.766 121.636 7.702 L24CB-N-H 41.422 121.637 7.703 L24CB-R25N-H 41.438 127.104 8.716 R25CA-N-H 53.963 127.105 8.715 R25CA-K26N-H 54.172 124.592 8.236 R25CB-N-H 28.191 127.112 8.716 R25CB-K26N-H 28.276 124.577 8.235 K26CA-N-H 56.037 124.568 8.235 K26CA-E27N-H 55.866 120.782 8.031 K26CB-N-H 33.323 124.580 8.236 K26CB-E27N-H 33.484 120.773 8.042 E27CA-N-H 53.069 120.814 8.031 E27CB-N-H 32.289 120.832 8.028 E27CB-D28N-H 32.291 120.181 8.263 D28C-N-H 174.540 120.251 8.264 D28CA-N-H 53.480 120.171 8.264 D28CB-N-H 40.111 120.171 8.264 D28CB-M29N-H 40.159 126.587 9.031 M29CA-N-H 53.532 126.635 9.032 M29CA-A30N-H 53.581 130.165 8.440 M29CB-N-H 35.986 126.643 9.034 M29CB-A30N-H 35.991 130.174 8.434 A30CA-N-H 50.820 130.184 8.440 A30CA-V31N-H 50.798 123.053 8.227 A30CB-N-H 18.409 130.204 8.439 A30CB-V31N-H 18.363 123.045 8.236 V31CA-N-H 60.320 123.044 8.226 V31CA-H32N-H 60.320 126.891 8.984 V31CB-N-H 32.390 123.075 8.234 V31CB-H32N-H 32.405 126.882 8.987 H32CA-N-H 54.665 127.000 8.989 H32CA-V33N-H 54.540 113.554 8.380 H32CB-N-H 27.676 126.899 8.985 H32CB-V33N-H 27.703 113.574 8.383 V33CA-N-H 56.998 113.650 8.384 V33CB-N-H 35.181 113.595 8.383 R34CA-N-H 53.778 122.477 8.989 R34CA-R35N-H 53.734 124.320 9.316 R34CB-N-H 30.219 122.411 9.000 R34CB-R35N-H 30.288 124.473 9.316 R35CA-N-H 58.928 124.381 9.308 R35CB-N-H 29.013 124.437 9.319 D36CA-N-H 53.049 112.805 8.635 D36CB-N-H 38.614 112.893 8.646 D36CB-H37N-H 38.543 119.008 8.003 H37CB-N-H 28.522 119.043 7.998 V38CA-N-H 67.607 120.742 8.308 V38CA-F39N-H 67.830 124.678 9.580 V38CB-N-H 30.632 120.805 8.299 F39CA-N-H 62.226 124.701 9.578 F39CA-E40N-H 62.230 118.374 9.127 F39CB-N-H 38.465 124.774 9.575 F39CB-E40N-H 38.604 118.378 9.134 E40CA-N-H 58.612 118.397 9.120 E40CA-D41N-H 58.770 120.236 8.931 E40CB-N-H 28.839 118.386 9.124 D41CA-N-H 56.460 120.168 8.933 D41CA-S42N-H 56.473 117.130 8.292 D41CB-N-H 38.893 120.288 8.936 S42CB-N-H 61.605 117.030 8.291 Y43CA-N-H 60.162 123.596 8.065 Y43CB-N-H 35.449 123.619 8.067 R44CA-N-H 59.404 122.477 8.144 R44CB-N-H 28.698 122.477 8.144 E45CA-N-H 57.369 115.382 8.112 E45CB-N-H 31.139 115.421 8.108 L46CA-N-H 54.439 112.897 8.066 L46CB-N-H 43.892 112.936 8.067 H47CA-N-H 59.356 119.757 8.613 H47CB-N-H 25.859 119.780 8.609 R48CA-N-H 54.018 115.818 7.915 R48CB-N-H 28.319 115.804 7.915 K49CA-N-H 53.918 118.538 6.867 K49CB-N-H 30.992 118.526 6.870 S50CA-N-H 55.919 121.068 9.643 S50CB-N-H 61.857 121.073 9.646 P51CA-E52N-H 64.685 113.775 8.049 P51CB-E52N-H 30.522 113.751 8.047 E52CA-N-H 59.939 113.735 8.045 E52CA-E53N-H 59.732 120.734 7.788 E52CB-N-H 27.762 113.735 8.048 E52CB-E53N-H 27.792 120.742 7.788 E53CA-N-H 57.363 120.784 7.803 E53CA-M54N-H 57.526 113.191 7.383 M54CA-N-H 52.493 113.218 7.382 M54CA-K55N-H 52.513 117.591 7.097 M54CB-N-H 27.183 113.226 7.386 K55CA-N-H 56.139 117.567 7.093 K55CB-N-H 30.298 117.529 7.091 K55CB-N56N-H 30.490 115.580 7.177 N56CA-N-H 52.197 115.681 7.176 N56CA-R57N-H 52.222 118.783 7.930 N56CB-N-H 38.636 115.697 7.180 N56CB-R57N-H 38.582 118.873 7.927 R57CA-N-H 54.720 118.783 7.930 R57CA-L58N-H 54.716 124.790 8.736 R57CB-N-H 29.456 118.969 7.930 R57CB-L58N-H 29.409 124.736 8.736 L58CA-N-H 53.482 124.791 8.734 L58CA-Y59N-H 53.545 125.289 8.248 L58CB-N-H 40.131 124.805 8.736 L58CB-Y59N-H 40.180 125.274 8.241 Y59CA-N-H 55.077 125.315 8.241 Y59CA-I60N-H 55.034 124.817 8.002 Y59CB-N-H 38.042 125.277 8.239 Y59CB-I60N-H 38.066 124.813 7.996 I60CA-N-H 57.549 124.858 8.000 I60CA-V61N-H 57.567 127.153 8.302 I60CB-N-H 34.500 124.855 7.992 I60CB-V61N-H 34.488 127.154 8.290 V61CA-N-H 60.082 127.255 8.313 V61CA-F62N-H 60.073 127.550 8.601 V61CB-N-H 32.166 127.200 8.298 V61CB-F62N-H 32.200 127.540 8.600 F62CA-N-H 55.355 127.545 8.599 F62CB-N-H 37.780 127.535 8.601 F62CB-E63N-H 37.704 125.609 8.813 E63CA-N-H 57.138 125.608 8.813 E63CA-G64N-H 57.142 114.075 9.005 E63CB-N-H 29.197 125.592 8.813 E63CB-G64N-H 29.246 114.110 9.004 G64CA-N-H 44.722 114.089 9.002 G64CA-E65N-H 44.756 119.423 7.861 E65CA-N-H 54.186 119.330 7.865 E65CA-E66N-H 54.104 122.277 8.700 E65CB-N-H 30.238 119.399 7.864 E66CA-N-H 55.551 122.302 8.700 E66CA-G67N-H 55.522 110.235 8.614 E66CB-N-H 29.789 122.301 8.700 E66CB-G67N-H 29.732 110.227 8.614 G67CA-N-H 44.926 110.260 8.614 G67CA-Q68N-H 44.976 119.586 8.053 Q68CA-N-H 54.387 119.571 8.053 Q68CA-D69N-H 54.454 120.553 8.266 Q68CB-N-H 29.348 119.540 8.053 Q68CB-D69N-H 29.402 120.453 8.267 D69CA-N-H 53.113 120.511 8.266 D69CA-A70N-H 52.998 127.916 8.672 D69CB-N-H 40.694 120.558 8.266 D69CB-A70N-H 40.720 127.928 8.671 A70CA-N-H 54.300 127.955 8.672 A70CA-G71N-H 54.166 107.869 8.667 A70CB-N-H 17.627 127.965 8.673 A70CB-G71N-H 17.669 107.830 8.661 G71CA-N-H 46.053 107.858 8.662 G72CA-N-H 46.092 111.585 8.259 G72CA-L73N-H 46.095 122.716 8.078 L73CA-N-H 56.667 122.788 8.078 L73CB-N-H 40.814 122.779 8.084 L74CA-N-H 57.144 120.471 7.898 L74CA-R75N-H 57.169 117.481 7.831 L74CB-N-H 40.859 120.466 7.897 L74CB-R75N-H 40.892 117.522 7.826 R75CA-N-H 59.167 117.527 7.828 R75CB-N-H 28.938 117.480 7.829 E76CA-N-H 58.999 120.574 8.239 E76CA-W77N-H 59.018 120.946 8.989 E76CB-N-H 29.004 120.539 8.241 W77CA-N-H 62.568 120.859 8.988 W77CB-N-H 28.663 120.915 8.987 Y78CA-N-H 62.097 117.220 8.662 Y78CA-M79N-H 61.982 119.297 7.974 Y78CB-N-H 37.191 117.193 8.665 M79CA-N-H 58.290 119.325 7.977 M79CB-N-H 31.277 119.297 7.979 I80CA-N-H 64.730 119.778 8.652 I80CB-N-H 38.060 119.789 8.650 I80CB-I81N-H 37.947 120.720 8.823 I81CA-N-H 64.419 120.829 8.824 I81CA-S82N-H 64.231 114.370 7.622 I81CB-N-H 35.214 120.832 8.825 S82CA-N-H 60.332 114.356 7.620 S82CA-R83N-H 60.194 118.625 7.135 S82CB-N-H 62.266 114.342 7.621 S82CB-R83N-H 62.345 118.605 7.133 R83CA-N-H 57.371 118.595 7.134 R83CB-N-H 29.782 118.606 7.133 E84CA-N-H 57.763 119.008 8.584 E84CB-N-H 29.738 119.009 8.580 E84CB-M85N-H 29.636 114.672 7.686 M85CA-N-H 57.418 114.728 7.686 M85CA-F86N-H 57.357 113.834 6.400 M85CB-N-H 31.042 114.672 7.686 M85CB-F86N-H 31.137 113.788 6.410 F86CA-N-H 55.890 113.822 6.401 F86CA-N87N-H 55.888 123.922 7.845 F86CB-N-H 36.918 113.848 6.404 N87CA-N-H 51.057 123.843 7.854 N87CB-N-H 38.154 123.856 7.856 P88CA-M89N-H 63.717 118.384 8.538 M89CA-N-H 57.095 118.387 8.538 M89CB-N-H 31.011 118.384 8.540 Y90CA-N-H 57.123 116.289 6.994 Y90CA-A91N-H 57.052 113.763 7.458 Y90CB-N-H 36.950 116.331 6.998 Y90CB-A91N-H 37.127 113.750 7.454 A91CA-N-H 52.019 113.819 7.456 A91CB-N-H 17.004 113.833 7.459 L92CA-N-H 55.775 115.917 7.725 L92CB-N-H 40.921 115.919 7.727 F93CA-N-H 55.376 112.905 7.687 F93CA-R94N-H 55.403 120.234 9.580 F93CB-N-H 43.881 112.883 7.683 R94CA-N-H 53.034 120.346 9.577 R94CA-T95N-H 53.053 114.551 8.520 R94CB-N-H 32.713 120.272 9.579 R94CB-T95N-H 32.715 114.522 8.521 T95CA-N-H 60.678 114.528 8.521 T95CB-N-H 68.956 114.568 8.521 T95CB-S96N-H 68.950 119.329 8.300 S96CA-N-H 54.448 119.346 8.297 S96CB-N-H 63.069 119.326 8.298 P97CA-G98N-H 62.537 109.347 8.031 P97CB-G98N-H 31.117 109.309 8.030 G98CA-N-H 43.931 109.348 8.031 G98CA-D99N-H 43.963 119.961 8.315 D99CA-N-H 54.959 120.027 8.316 D99CA-R100N-H 54.804 117.180 7.645 D99CB-N-H 39.692 120.051 8.317 D99CB-R100N-H 39.679 117.160 7.644 R100CA-N-H 53.373 117.218 7.645 R100CA-V101N-H 53.374 124.552 8.332 R100CB-N-H 30.520 117.166 7.645 R100CB-V101N-H 30.567 124.611 8.330 V101CA-N-H 62.965 124.603 8.332 V101CA-T102N-H 63.127 117.505 7.341 V101CB-N-H 30.022 124.611 8.329 V101CB-T102N-H 29.890 117.488 7.335 T102CA-N-H 58.813 117.523 7.331 T102CB-N-H 71.359 117.552 7.335 Y103CA-N-H 56.755 118.800 8.329 Y103CB-N-H 41.500 118.811 8.326 T104CA-N-H 57.510 112.179 8.996 T104CB-N-H 69.810 112.254 8.998 T104CB-I105N-H 69.863 124.992 8.123 I105CA-N-H 62.187 125.102 8.128 I105CB-N-H 37.627 125.060 8.123 N106CB-N-H 37.933 125.717 8.616 S108CA-N-H 56.073 111.536 7.226 S108CB-N-H 61.227 111.469 7.230 S109CA-N-H 60.311 117.812 7.707 S109CB-N-H 61.556 117.785 7.702 N114CA-N-H 51.734 114.663 7.836 N114CB-N-H 38.042 114.760 7.835 N114CB-H115N-H 38.050 119.554 8.501 H115CA-N-H 59.851 119.544 8.503 H115CB-N-H 30.551 119.531 8.503 L116CA-N-H 57.745 119.659 7.682 L116CA-S117N-H 57.763 115.250 7.727 L116CB-N-H 38.412 119.706 7.694 L116CB-S117N-H 38.451 115.103 7.734 S117CA-N-H 60.186 115.257 7.732 S117CB-N-H 61.589 115.236 7.731 Y118CA-N-H 60.801 121.640 8.067 Y118CB-N-H 36.842 121.600 8.067 F119CA-N-H 64.244 119.413 9.066 F119CB-N-H 38.976 119.374 9.075 K120CA-N-H 59.041 119.860 7.842 K120CB-N-H 31.046 119.891 7.839 F121CA-N-H 59.706 118.999 7.870 F121CB-N-H 38.262 118.956 7.873 V122CA-N-H 66.021 118.996 8.967 V122CB-N-H 30.620 119.000 8.969 G123CA-R124N-H 46.480 120.158 7.838 R124CA-N-H 57.703 120.234 7.836 R124CB-N-H 29.380 120.206 7.831 I125CA-N-H 60.798 119.563 8.164 I125CB-N-H 34.035 119.612 8.158 V126CA-N-H 65.813 119.934 8.459 V126CA-A127N-H 65.862 119.004 7.866 V126CB-N-H 30.564 119.926 8.456 A127CA-N-H 54.260 119.037 7.865 A127CA-K128N-H 54.456 120.659 8.941 A127CB-N-H 19.281 119.069 7.864 K128CA-N-H 57.010 120.690 8.940 K128CB-N-H 31.302 120.724 8.940 A129CA-N-H 55.016 123.389 8.548 A129CB-N-H 16.747 123.442 8.552 V130CA-N-H 64.613 117.628 7.704 V130CB-N-H 30.477 117.722 7.704 Y131CA-N-H 62.222 125.854 9.604 Y131CB-N-H 38.010 125.960 9.594 D132CA-N-H 53.933 119.283 9.024 D132CB-N-H 39.491 119.295 9.027 D132CB-N133N-H 39.565 119.306 8.256 N133CA-N-H 52.854 119.391 8.268 N133CB-N-H 36.341 119.390 8.272 N133CB-R134N-H 36.458 119.460 8.484 R134CA-N-H 52.427 119.379 8.494 R134CB-N-H 30.808 119.411 8.494 R134CB-L135N-H 30.764 121.063 7.768 L135CA-N-H 53.208 120.950 7.768 L135CA-L136N-H 53.267 120.160 8.429 L135CB-N-H 42.276 120.929 7.768 L136CA-N-H 51.962 120.207 8.426 L136CA-E137N-H 51.961 122.217 8.196 L136CB-N-H 44.214 120.179 8.431 L136CB-E137N-H 44.211 122.132 8.192 E137CA-N-H 54.287 122.191 8.199 E137CB-N-H 27.005 122.232 8.196 E137CB-C138N-H 26.878 117.837 6.904 C138CA-N-H 54.998 117.887 6.904 C138CB-N-H 29.233 117.869 6.904 Y139CA-N-H 55.178 122.019 7.392 Y139CB-N-H 37.792 122.082 7.388 Y139CB-F140N-H 37.762 120.500 7.571 F140CA-N-H 54.553 120.468 7.581 F140CB-N-H 39.840 120.483 7.580 T141CA-N-H 60.274 110.640 7.799 T141CA-R142N-H 60.244 122.346 8.700 T141CB-N-H 69.387 110.638 7.801 T141CB-R142N-H 69.494 122.345 8.698 R142CA-N-H 59.009 122.266 8.696 R142CB-N-H 28.464 122.477 8.695 S143CA-N-H 59.908 111.754 8.315 S143CB-N-H 61.442 111.711 8.321 F144CA-N-H 60.338 124.555 7.733 F144CB-N-H 38.441 124.530 7.737 Y145CA-N-H 60.608 115.453 7.410 Y145CB-N-H 36.666 115.454 7.409 K146CA-N-H 60.098 116.640 7.954 K146CA-H147N-H 60.098 117.244 7.658 K146CB-N-H 30.926 116.626 7.952 H147CA-N-H 58.661 117.204 7.662 H147CB-N-H 29.198 117.189 7.651 I148CA-N-H 64.108 119.489 7.426 I148CA-L149N-H 64.107 116.306 7.388 I148CB-N-H 36.244 119.565 7.425 L149CA-N-H 54.511 116.293 7.379 L149CA-G150N-H 54.376 105.169 7.680 L149CB-N-H 41.690 116.289 7.376 G150CA-N-H 45.088 105.172 7.677 K151CA-N-H 54.565 118.889 8.012 K151CA-S152N-H 54.481 115.539 8.003 K151CB-N-H 32.075 118.856 8.011 K151CB-S152N-H 31.980 115.539 8.003 S152CA-N-H 57.161 115.540 8.000 S152CB-N-H 62.804 115.538 7.999 G158CA-N-H 45.798 110.936 8.527 G158CA-A159N-H 45.863 122.531 8.152 A159CA-N-H 52.959 122.502 8.161 A159CA-I160N-H 53.030 107.326 7.275 A159CB-N-H 18.429 122.565 8.157 A159CB-I160N-H 18.397 107.313 7.279 I160CA-N-H 58.989 107.308 7.275 I160CB-N-H 37.805 107.240 7.278 I160CB-R161N-H 37.657 121.109 7.144 R161CA-N-H 59.002 121.101 7.151 R161CB-N-H 29.505 121.119 7.150 R161CB-K162N-H 29.588 119.514 8.831 K162CA-N-H 58.837 119.540 8.830 K162CB-N-H 30.990 119.504 8.827 Q163CA-N-H 59.352 122.890 9.814 Q163CB-N-H 27.292 122.766 9.810 L164CA-N-H 56.275 118.141 8.130 L164CA-A165N-H 56.356 119.150 7.886 L164CB-N-H 41.241 118.152 8.139 L164CB-A165N-H 41.256 119.086 7.882 A165CA-N-H 54.176 119.133 7.887 A165CB-N-H 16.724 119.140 7.889 A165CB-A166N-H 16.908 121.216 7.600 A166CA-N-H 54.278 121.269 7.598 A166CB-N-H 18.355 121.246 7.597 F167CA-N-H 60.286 118.567 8.060 F167CB-N-H 38.594 118.622 8.063 L168CA-N-H 56.280 118.347 8.830 L168CB-N-H 38.949 118.321 8.828 E169CA-N-H 58.654 118.658 8.068 E169CB-N-H 28.867 118.630 8.065 G170CA-N-H 45.686 103.421 7.764 F171CA-N-H 58.861 122.335 8.004 F171CB-N-H 39.078 122.273 8.000 Y172CA-N-H 54.716 116.984 9.041 Y172CA-E173N-H 54.950 116.406 7.199 Y172CB-N-H 35.898 117.028 9.036 E173CA-N-H 57.416 116.402 7.191 E173CB-N-H 29.831 116.377 7.191 E173CB-I174N-H 29.847 115.290 7.062 I174CA-N-H 60.476 115.306 7.063 I174CA-I175N-H 60.437 118.689 7.905 I174CB-N-H 36.944 115.288 7.066 I174CB-I175N-H 37.037 118.729 7.908 I175CA-N-H 54.764 118.729 7.908 P176CA-K177N-H 61.831 126.284 8.370 K177CA-N-H 58.798 126.336 8.377 K177CA-R178N-H 58.700 114.961 8.707 K177CB-N-H 30.794 126.422 8.377 R178CA-N-H 57.206 114.994 8.698 R178CA-L179N-H 57.203 117.568 7.438 R178CB-N-H 27.995 114.961 8.701 R178CB-L179N-H 28.086 117.547 7.436 L179CA-N-H 55.336 117.549 7.437 L179CA-I180N-H 55.269 115.863 7.673 L179CB-N-H 41.508 117.545 7.440 L179CB-I180N-H 41.383 115.966 7.682 I180CA-N-H 58.665 115.935 7.673 I180CB-N-H 38.808 115.901 7.674 S181CA-N-H 59.542 111.080 7.785 S181CB-N-H 62.662 111.085 7.785 I182CA-N-H 61.766 114.631 6.864 I182CA-F183N-H 61.537 121.244 7.363 I182CB-N-H 36.549 114.632 6.864 F183CA-N-H 58.032 121.254 7.363 F183CB-N-H 39.317 121.260 7.364 T184CA-N-H 59.784 109.430 8.916 T184CB-N-H 70.174 109.420 8.922 E185CA-N-H 60.121 120.113 10.099 E185CB-N-H 27.450 120.032 10.117 Q186CA-N-H 57.978 118.682 8.174 Q186CB-N-H 27.257 118.668 8.175 Q186CB-E187N-H 27.175 119.392 7.386 E187CA-N-H 57.314 119.371 7.393 E187CB-N-H 28.899 119.329 7.391 L188CA-N-H 56.138 119.584 8.583 L188CA-E189N-H 56.177 117.803 6.953 L188CB-N-H 40.444 119.596 8.586 E189CA-N-H 58.685 117.842 6.949 E189CA-L190N-H 58.858 119.843 7.100 E189CB-N-H 28.002 117.850 6.952 E189CB-L190N-H 28.106 119.918 7.101 L190CA-N-H 56.442 119.895 7.101 L190CB-N-H 40.484 119.940 7.099 L191CA-N-H 56.323 121.258 8.261 L191CA-I192N-H 56.254 114.298 7.701 L191CB-N-H 42.163 121.273 8.258 I192CA-N-H 63.655 114.305 7.693 I192CB-N-H 38.009 114.370 7.697 S193CA-N-H 57.695 110.349 8.147 S193CB-N-H 65.555 110.328 8.144 G194CA-N-H 44.929 111.990 8.116 G194CA-L195N-H 44.742 126.248 7.583 L195CA-N-H 55.759 126.281 7.584 L195CB-N-H 42.637 126.279 7.584 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CA|CB . 'not observed' 60 ppm . . . . . . 52544 2 2 . . N 15 N . 'not observed' 37 ppm . . . . . . 52544 2 3 . . H 1 HN . 'not observed' 12 ppm . . . . . . 52544 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 . . 52544 2 3 $software_3 . . 52544 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 52544 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name CBCA(CO)NH _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '3D CBCA(CO)NH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 ?-?-? 39.897 120.751 8.054 ?-?-? 59.166 120.743 8.238 ?-?-? 57.898 120.762 8.554 ?-?-? 32.983 111.286 6.719 ?-?-? 29.320 119.899 8.598 ?-?-? 31.316 125.807 8.638 ?-?-? 16.741 115.828 7.698 ?-?-? 44.400 133.462 8.332 ?-?-? 44.912 123.520 8.051 ?-?-? 44.400 137.220 8.326 ?-?-? 42.759 128.837 8.373 ?-?-? 44.430 119.299 8.224 ?-?-? 32.748 114.965 6.868 ?-?-? 53.367 121.298 8.268 ?-?-? 45.103 124.501 8.056 ?-?-? 62.213 127.680 8.637 ?-?-? 44.449 122.135 8.222 ?-?-? 54.478 114.383 7.997 ?-?-? 32.680 112.070 6.865 ?-?-? 62.917 108.601 8.337 ?-?-? 59.197 118.639 8.071 ?-?-? 31.274 111.781 8.637 ?-?-? 62.736 112.070 8.474 ?-?-? 44.247 121.322 8.327 ?-?-? 57.612 112.067 8.473 ?-?-? 44.240 115.904 8.303 ?-?-? 55.572 127.388 8.610 ?-?-? 44.400 121.610 8.302 ?-?-? 44.400 114.961 8.355 ?-?-? 57.526 112.070 8.537 ?-?-? 44.127 115.219 8.382 ?-?-? 62.682 101.374 8.513 ?-?-? 40.088 121.075 8.128 ?-?-? 29.633 125.079 7.657 ?-?-? 62.828 110.637 8.382 ?-?-? 44.946 112.679 8.055 ?-?-? 44.308 127.968 8.368 ?-?-? 55.387 136.666 8.612 ?-?-? 44.948 118.362 8.054 ?-?-? 44.165 134.618 8.308 ?-?-? 44.400 128.837 8.314 ?-?-? 44.165 134.618 8.373 ?-?-? 57.526 112.937 8.472 ?-?-? 62.638 129.804 8.476 ?-?-? 62.513 129.707 8.485 ?-?-? 57.291 122.477 8.619 ?-?-? 44.400 129.704 8.314 ?-?-? 32.991 112.174 6.732 ?-?-? 44.396 134.329 8.226 ?-?-? 44.165 124.211 8.378 ?-?-? 62.682 114.961 8.484 ?-?-? 29.366 114.936 6.870 ?-?-? 56.345 119.233 7.384 ?-?-? 44.400 127.970 8.314 ?-?-? 54.010 125.657 8.238 ?-?-? 44.267 131.728 8.371 ?-?-? 57.171 110.658 8.382 ?-?-? 55.430 125.431 8.611 ?-?-? 37.709 120.994 7.702 ?-?-? 57.628 110.915 8.527 ?-?-? 44.394 120.256 8.228 ?-?-? 62.682 108.890 8.478 ?-?-? 44.400 122.188 8.326 ?-?-? 29.399 112.359 7.487 ?-?-? 54.981 125.339 7.668 ?-?-? 44.400 136.353 8.314 ?-?-? 31.274 126.813 8.637 ?-?-? 44.400 137.220 8.308 ?-?-? 53.997 122.490 8.237 ?-?-? 44.400 131.728 8.314 ?-?-? 42.759 127.970 8.332 ?-?-? 40.649 117.852 7.645 ?-?-? 63.385 122.477 8.631 ?-?-? 44.165 127.391 7.715 ?-?-? 44.308 137.219 8.369 ?-?-? 44.165 124.211 8.255 ?-?-? 29.825 113.283 8.615 ?-?-? 31.274 127.680 8.642 ?-?-? 28.461 116.984 8.666 ?-?-? 62.688 111.803 8.390 ?-?-? 31.274 112.359 8.032 ?-?-? 29.867 112.359 8.619 ?-?-? 54.417 119.643 8.610 ?-?-? 44.165 123.344 8.314 ?-?-? 31.977 114.383 7.997 ?-?-? 44.868 135.775 8.056 ?-?-? 43.931 120.453 7.704 ?-?-? 44.400 124.211 8.326 ?-?-? 54.244 122.766 8.267 ?-?-? 62.682 132.595 8.472 ?-?-? 29.867 109.179 8.619 ?-?-? 56.324 119.148 7.889 ?-?-? 44.868 117.274 8.056 ?-?-? 44.400 133.462 8.232 ?-?-? 39.712 113.226 7.645 ?-?-? 63.385 110.046 8.026 ?-?-? 62.448 113.515 8.642 ?-?-? 44.400 108.890 8.226 ?-?-? 44.243 129.773 8.372 ?-?-? 39.712 114.094 7.645 ?-?-? 31.039 114.672 8.642 ?-?-? 62.682 106.867 8.472 ?-?-? 62.323 112.645 8.637 ?-?-? 44.466 123.954 8.230 ?-?-? 62.682 102.241 8.466 ?-?-? 28.930 124.790 8.332 ?-?-? 62.682 106.867 8.490 ?-?-? 57.526 129.704 8.478 ?-?-? 57.632 109.756 8.471 ?-?-? 44.356 121.221 8.232 ?-?-? 44.165 120.453 9.587 ?-?-? 62.213 116.406 8.637 ?-?-? 44.210 121.355 8.379 ?-?-? 44.165 121.321 7.985 ?-?-? 62.213 101.952 8.642 ?-?-? 54.478 123.633 8.267 ?-?-? 57.526 111.781 8.085 ?-?-? 62.536 110.914 8.531 ?-?-? 53.306 125.079 8.249 ?-?-? 44.400 133.462 8.373 ?-?-? 62.448 101.085 8.637 ?-?-? 62.321 111.780 8.639 ?-?-? 44.395 124.939 8.229 ?-?-? 44.513 131.566 8.224 ?-?-? 44.016 131.488 8.231 ?-?-? 32.914 112.937 7.493 ?-?-? 31.039 105.710 8.642 ?-?-? 44.868 128.259 8.050 ?-?-? 40.884 126.813 8.672 ?-?-? 44.487 137.206 8.232 ?-?-? 45.103 124.211 7.581 ?-?-? 62.213 126.813 8.642 ?-?-? 27.758 112.359 7.481 ?-?-? 68.307 128.259 8.109 ?-?-? 60.573 128.259 8.085 ?-?-? 31.274 115.539 8.642 ?-?-? 53.350 120.993 8.106 ?-?-? 31.274 112.648 8.637 ?-?-? 44.283 132.609 8.374 ?-?-? 16.976 107.445 7.275 ?-?-? 44.389 130.572 8.226 ?-?-? 59.493 121.761 8.089 ?-?-? 27.258 111.518 6.717 ?-?-? 25.736 121.736 8.094 ?-?-? 44.311 135.484 8.370 ?-?-? 44.400 136.353 8.373 ?-?-? 57.994 119.875 8.560 ?-?-? 63.151 108.890 8.642 ?-?-? 44.236 122.212 8.371 ?-?-? 57.526 107.734 8.484 ?-?-? 16.976 123.344 8.220 ?-?-? 70.417 119.875 10.103 ?-?-? 44.450 125.928 8.226 ?-?-? 31.274 102.819 8.631 ?-?-? 32.680 112.937 6.877 ?-?-? 29.359 112.088 6.867 ?-?-? 62.448 115.539 8.637 ?-?-? 62.448 106.578 8.642 ?-?-? 44.911 113.702 8.048 ?-?-? 44.400 129.704 8.226 ?-?-? 44.400 108.890 8.320 ?-?-? 62.682 105.132 8.466 ?-?-? 44.333 116.693 8.230 ?-?-? 54.947 119.297 7.645 ?-?-? 62.213 105.710 8.637 ?-?-? 41.587 127.970 8.326 ?-?-? 62.917 119.875 8.554 ?-?-? 18.382 124.211 8.232 ?-?-? 44.868 129.415 7.586 ?-?-? 62.448 107.156 8.038 ?-?-? 62.297 119.277 8.636 ?-?-? 62.927 120.762 8.551 ?-?-? 44.471 135.262 8.226 ?-?-? 31.039 108.312 8.038 ?-?-? 62.448 111.492 8.026 ?-?-? 27.289 111.492 7.422 ?-?-? 62.213 103.687 8.642 ?-?-? 31.114 111.503 7.222 ?-?-? 62.682 129.704 8.525 ?-?-? 44.868 127.391 7.586 ?-?-? 44.400 134.618 8.326 ?-?-? 60.340 118.951 8.336 ?-?-? 62.448 124.790 8.642 ?-?-? 62.682 109.468 8.384 ?-?-? 32.680 112.359 7.481 ?-?-? 55.441 111.513 8.610 ?-?-? 57.994 112.648 8.772 ?-?-? 42.759 127.970 8.373 ?-?-? 62.728 112.926 8.473 ?-?-? 29.689 125.341 7.668 ?-?-? 29.399 122.766 8.267 ?-?-? 44.400 135.486 8.314 ?-?-? 45.727 121.321 8.160 ?-?-? 44.165 123.344 8.378 ?-?-? 45.692 123.632 8.151 ?-?-? 62.682 107.734 8.478 ?-?-? 55.498 113.289 8.614 ?-?-? 29.867 111.492 8.613 ?-?-? 44.434 132.579 8.225 ?-?-? 62.448 110.625 8.032 ?-?-? 44.231 125.097 8.378 ?-?-? 43.931 122.766 7.704 ?-?-? 44.165 116.695 8.144 ?-?-? 44.868 116.406 8.056 ?-?-? 44.247 120.452 8.377 ?-?-? 40.123 125.109 8.248 ?-?-? 54.947 125.079 7.657 ?-?-? 62.571 109.757 8.476 ?-?-? 55.416 105.421 8.619 ?-?-? 62.448 102.819 8.648 ?-?-? 44.400 128.837 8.232 ?-?-? 43.822 116.103 8.598 ?-?-? 44.268 132.604 8.311 ?-?-? 44.400 128.837 8.373 ?-?-? 33.149 111.492 7.422 ?-?-? 32.567 114.672 8.520 ?-?-? 62.530 112.071 8.535 ?-?-? 62.682 117.563 8.472 ?-?-? 39.712 121.032 7.651 ?-?-? 44.400 108.890 8.367 ?-?-? 28.227 123.344 8.238 ?-?-? 55.416 106.288 8.613 ?-?-? 57.582 112.069 8.522 ?-?-? 55.650 110.336 8.384 ?-?-? 62.213 114.672 8.642 ?-?-? 51.431 107.445 7.275 ?-?-? 29.867 105.421 8.613 ?-?-? 62.213 104.843 8.637 ?-?-? 44.399 136.067 8.226 ?-?-? 44.486 136.169 8.231 ?-?-? 44.202 119.523 8.373 ?-?-? 55.416 112.359 8.613 P2CA-G3N-H 62.342 109.691 8.641 P2CB-G3N-H 31.187 109.687 8.640 P2CB-G3N-H 31.189 109.695 8.640 G3CA-S4N-H 44.152 116.405 8.383 S4CA-D5N-H 57.929 121.940 8.552 S4CB-D5N-H 62.973 121.892 8.552 D5CA-F6N-H 54.717 121.181 8.395 D5CB-F6N-H 39.515 121.146 8.396 F6CA-D7N-H 59.482 118.661 8.192 F6CB-D7N-H 38.163 118.672 8.192 D7CA-V8N-H 56.861 120.159 7.754 D7CB-V8N-H 39.617 120.149 7.753 V8CA-K9N-H 65.359 121.150 7.959 V8CB-K9N-H 31.002 121.130 7.961 K9CA-R10N-H 59.040 119.102 8.850 K9CB-R10N-H 33.058 118.884 8.850 R10CA-K11N-H 59.610 119.363 7.761 R10CB-K11N-H 28.937 119.370 7.763 K11CA-Y12N-H 58.856 121.502 7.788 K11CB-Y12N-H 31.294 121.506 7.789 Y12CA-F13N-H 60.203 120.403 8.975 Y12CB-F13N-H 36.847 120.349 8.959 F13CA-R14N-H 59.869 116.117 8.378 F13CB-R14N-H 39.404 116.117 8.376 R14CA-Q15N-H 57.372 119.614 7.981 R14CB-Q15N-H 27.184 119.675 7.981 Q15CA-E16N-H 57.760 120.453 8.314 Q15CB-E16N-H 27.494 120.451 8.314 E16CA-L17N-H 57.331 120.782 8.084 E16CB-L17N-H 28.863 120.775 8.087 L17CA-E18N-H 56.913 117.690 7.802 L17CB-E18N-H 40.784 117.801 7.807 E18CA-R19N-H 58.085 120.730 7.780 E18CB-R19N-H 27.928 120.733 7.785 R19CA-L20N-H 58.258 118.457 7.650 R19CB-L20N-H 29.001 118.463 7.650 L20CA-D21N-H 55.880 117.283 7.310 L20CB-D21N-H 40.447 117.292 7.310 D21CA-E22N-H 53.000 122.124 7.288 D21CB-E22N-H 40.045 122.134 7.288 E22CA-G23N-H 57.901 111.478 8.778 E22CB-G23N-H 28.323 111.478 8.779 G23CA-L24N-H 43.986 121.608 7.703 L24CA-R25N-H 53.739 127.125 8.717 L24CB-R25N-H 41.430 127.135 8.715 R25CA-K26N-H 54.015 124.562 8.237 R25CB-K26N-H 28.273 124.566 8.236 K26CA-E27N-H 56.012 120.815 8.033 K26CB-E27N-H 33.312 120.824 8.032 E27CA-D28N-H 52.998 120.208 8.262 E27CB-D28N-H 32.336 120.181 8.262 D28CA-M29N-H 53.455 126.592 9.037 D28CB-M29N-H 40.137 126.609 9.036 M29CA-A30N-H 53.554 130.257 8.436 M29CB-A30N-H 36.031 130.250 8.435 A30CA-V31N-H 50.818 123.072 8.227 A30CB-V31N-H 18.381 123.089 8.230 V31CA-H32N-H 60.308 126.994 8.986 V31CB-H32N-H 32.416 127.018 8.984 H32CA-V33N-H 54.677 113.595 8.381 H32CB-V33N-H 27.915 113.624 8.382 V33CA-R34N-H 56.822 122.477 9.000 V33CB-R34N-H 35.005 122.359 8.997 R35CA-D36N-H 58.951 112.852 8.638 R35CB-D36N-H 29.256 112.871 8.646 D36CA-H37N-H 52.915 119.050 7.999 D36CB-H37N-H 38.564 119.051 7.992 V38CA-F39N-H 67.561 124.674 9.579 V38CB-F39N-H 30.606 124.791 9.582 F39CA-E40N-H 61.979 118.430 9.124 F39CB-E40N-H 38.540 118.430 9.124 E40CA-D41N-H 58.634 120.243 8.940 E40CB-D41N-H 28.901 120.195 8.937 D41CA-S42N-H 56.412 117.044 8.296 D41CB-S42N-H 38.919 117.039 8.292 S42CB-Y43N-H 61.529 123.568 8.080 Y43CA-R44N-H 59.926 122.494 8.147 Y43CB-R44N-H 35.607 122.520 8.144 R44CA-E45N-H 59.229 115.418 8.103 R44CB-E45N-H 28.703 115.405 8.108 E45CA-L46N-H 57.414 112.932 8.066 E45CB-L46N-H 31.264 112.845 8.062 L46CA-H47N-H 54.307 119.795 8.621 L46CB-H47N-H 43.933 119.880 8.615 H47CA-R48N-H 59.296 115.767 7.898 H47CB-R48N-H 25.879 115.804 7.904 R48CA-K49N-H 53.884 118.520 6.870 R48CB-K49N-H 28.375 118.589 6.869 K49CA-S50N-H 53.861 121.088 9.649 K49CB-S50N-H 31.039 121.032 9.646 P51CA-E52N-H 64.725 113.721 8.046 P51CB-E52N-H 30.531 113.759 8.046 E52CA-E53N-H 59.829 120.810 7.802 E52CB-E53N-H 27.723 120.810 7.803 E53CA-M54N-H 57.532 113.132 7.380 E53CB-M54N-H 29.277 113.200 7.381 M54CA-K55N-H 52.401 117.501 7.094 M54CB-K55N-H 27.350 117.538 7.093 K55CA-N56N-H 56.181 115.672 7.182 K55CB-N56N-H 30.484 115.622 7.176 N56CA-R57N-H 52.179 118.816 7.933 N56CB-R57N-H 38.646 118.920 7.933 R57CA-L58N-H 54.683 124.752 8.739 R57CB-L58N-H 29.474 124.729 8.741 L58CA-Y59N-H 53.420 125.297 8.239 L58CB-Y59N-H 40.236 125.374 8.226 Y59CA-I60N-H 55.096 124.902 7.997 Y59CB-I60N-H 38.093 124.870 7.995 I60CA-V61N-H 57.514 127.230 8.304 I60CB-V61N-H 34.506 127.282 8.295 V61CA-F62N-H 60.037 127.468 8.601 V61CB-F62N-H 32.185 127.425 8.599 F62CA-E63N-H 55.248 125.550 8.816 F62CB-E63N-H 37.854 125.596 8.815 E63CA-G64N-H 57.033 114.064 9.007 E63CB-G64N-H 29.196 114.067 9.008 G64CA-E65N-H 44.695 119.441 7.864 E65CA-E66N-H 53.942 122.307 8.702 E65CB-E66N-H 30.189 122.309 8.701 E66CA-G67N-H 55.457 110.308 8.616 E66CB-G67N-H 29.749 110.336 8.616 G67CA-Q68N-H 44.934 119.531 8.054 Q68CA-D69N-H 54.343 120.563 8.267 Q68CB-D69N-H 29.373 120.556 8.267 D69CA-A70N-H 53.075 127.966 8.674 D69CB-A70N-H 40.758 127.972 8.673 A70CA-G71N-H 54.162 107.808 8.664 A70CB-G71N-H 17.658 107.817 8.665 G71CA-G72N-H 46.038 111.581 8.261 G72CA-L73N-H 46.015 122.717 8.083 L73CA-L74N-H 56.588 120.453 7.897 L73CB-L74N-H 40.820 120.458 7.894 L74CA-R75N-H 57.086 117.591 7.823 L74CB-R75N-H 40.860 117.500 7.826 R75CA-E76N-H 59.166 120.453 8.244 R75CB-E76N-H 29.018 120.515 8.237 E76CA-W77N-H 58.941 120.830 8.990 E76CB-W77N-H 28.861 120.916 8.989 W77CA-Y78N-H 62.456 117.218 8.664 W77CB-Y78N-H 28.528 117.185 8.661 Y78CA-M79N-H 61.986 119.363 7.974 Y78CB-M79N-H 37.133 119.297 7.979 M79CA-I80N-H 58.120 119.856 8.646 M79CB-I80N-H 31.274 119.875 8.648 I80CA-I81N-H 64.688 120.837 8.825 I80CB-I81N-H 38.081 120.813 8.820 I81CA-S82N-H 64.350 114.331 7.623 I81CB-S82N-H 35.256 114.379 7.622 S82CA-R83N-H 60.387 118.590 7.131 S82CB-R83N-H 62.261 118.612 7.133 R83CA-E84N-H 57.297 119.322 8.586 R83CB-E84N-H 29.874 119.045 8.587 E84CA-M85N-H 57.739 114.727 7.686 E84CB-M85N-H 29.706 114.728 7.684 M85CA-F86N-H 57.366 113.805 6.403 M85CB-F86N-H 31.093 113.840 6.402 F86CA-N87N-H 55.885 123.922 7.856 F86CB-N87N-H 36.899 123.922 7.856 P88CA-M89N-H 63.604 118.371 8.538 P88CB-M89N-H 30.970 118.372 8.537 M89CA-Y90N-H 57.009 116.318 6.995 M89CB-Y90N-H 31.035 116.333 6.996 Y90CA-A91N-H 57.015 113.796 7.457 Y90CB-A91N-H 37.045 113.793 7.455 A91CA-L92N-H 52.079 115.890 7.731 A91CB-L92N-H 16.978 115.873 7.731 L92CA-F93N-H 55.629 112.871 7.690 L92CB-F93N-H 40.945 112.911 7.671 F93CA-R94N-H 55.195 120.255 9.576 F93CB-R94N-H 43.992 120.303 9.579 R94CA-T95N-H 52.923 114.562 8.523 R94CB-T95N-H 32.757 114.572 8.523 T95CA-S96N-H 60.529 119.325 8.300 T95CB-S96N-H 68.903 119.334 8.298 P97CA-G98N-H 62.386 109.376 8.032 P97CB-G98N-H 31.210 109.375 8.031 G98CA-D99N-H 43.956 120.050 8.320 D99CA-R100N-H 54.874 117.167 7.646 D99CB-R100N-H 39.712 117.155 7.645 R100CA-V101N-H 53.327 124.582 8.334 R100CB-V101N-H 30.526 124.589 8.334 V101CA-T102N-H 62.996 117.525 7.334 V101CB-T102N-H 30.000 117.534 7.329 T102CA-Y103N-H 58.779 118.769 8.327 T102CB-Y103N-H 71.359 118.755 8.327 Y103CA-T104N-H 56.625 112.154 8.999 Y103CB-T104N-H 41.666 112.303 9.005 T104CA-I105N-H 57.469 125.032 8.127 T104CB-I105N-H 69.966 125.022 8.129 I105CA-N106N-H 62.219 125.792 8.634 P107CA-S108N-H 63.225 111.436 7.221 P107CB-S108N-H 31.114 111.503 7.222 S108CA-S109N-H 56.264 117.718 7.703 S108CB-S109N-H 61.215 117.852 7.700 P113CA-N114N-H 63.366 114.679 7.833 P113CB-N114N-H 31.132 114.750 7.830 N114CA-H115N-H 51.714 119.531 8.505 N114CB-H115N-H 38.049 119.494 8.507 H115CA-L116N-H 59.767 119.568 7.702 H115CB-L116N-H 30.584 119.641 7.702 L116CA-S117N-H 57.760 115.250 7.727 L116CB-S117N-H 38.368 115.173 7.733 S117CA-Y118N-H 60.126 121.605 8.069 S117CB-Y118N-H 61.685 121.591 8.071 Y118CA-F119N-H 60.789 119.254 9.061 Y118CB-F119N-H 36.841 119.407 9.071 F119CA-K120N-H 64.080 119.818 7.839 F119CB-K120N-H 38.981 119.824 7.836 K120CA-F121N-H 59.038 118.992 7.874 K120CB-F121N-H 30.959 119.026 7.873 F121CA-V122N-H 59.561 118.901 8.977 F121CB-V122N-H 38.321 118.950 8.970 G123CA-R124N-H 46.513 120.181 7.837 R124CA-I125N-H 57.707 119.589 8.167 R124CB-I125N-H 29.363 119.525 8.164 I125CA-V126N-H 60.625 119.906 8.464 I125CB-V126N-H 34.068 119.980 8.454 V126CA-A127N-H 65.878 119.037 7.867 V126CB-A127N-H 30.823 119.041 7.867 A127CA-K128N-H 54.258 120.711 8.940 A127CB-K128N-H 19.280 120.702 8.940 K128CA-A129N-H 56.853 123.482 8.551 K128CB-A129N-H 31.339 123.395 8.548 A129CA-V130N-H 54.910 117.664 7.705 A129CB-V130N-H 16.733 117.651 7.707 V130CA-Y131N-H 64.585 125.752 9.604 V130CB-Y131N-H 30.596 125.909 9.602 Y131CA-D132N-H 62.048 119.300 9.026 Y131CB-D132N-H 37.942 119.254 9.025 D132CA-N133N-H 54.084 119.396 8.271 D132CB-N133N-H 39.546 119.383 8.269 N133CA-R134N-H 52.524 119.373 8.495 N133CB-R134N-H 36.348 119.376 8.494 R134CA-L135N-H 52.281 120.933 7.773 R134CB-L135N-H 30.834 120.964 7.767 L135CA-L136N-H 53.249 120.156 8.428 L135CB-L136N-H 42.205 120.179 8.422 L136CA-E137N-H 52.020 122.217 8.198 L136CB-E137N-H 44.266 122.215 8.193 E137CA-C138N-H 54.196 117.867 6.905 E137CB-C138N-H 27.081 117.869 6.906 C138CA-Y139N-H 54.947 122.188 7.393 C138CB-Y139N-H 29.238 122.166 7.396 Y139CA-F140N-H 55.097 120.496 7.588 Y139CB-F140N-H 37.739 120.479 7.589 F140CA-T141N-H 54.523 110.639 7.807 F140CB-T141N-H 39.888 110.698 7.800 T141CA-R142N-H 60.372 122.358 8.697 T141CB-R142N-H 69.281 122.294 8.699 R142CA-S143N-H 59.072 111.686 8.309 R142CB-S143N-H 28.380 111.759 8.319 S143CA-F144N-H 60.023 124.552 7.735 S143CB-F144N-H 61.519 124.522 7.738 F144CA-Y145N-H 60.380 115.394 7.410 F144CB-Y145N-H 38.460 115.430 7.411 Y145CA-K146N-H 60.565 116.522 7.960 Y145CB-K146N-H 36.804 116.601 7.950 K146CA-H147N-H 59.964 117.285 7.659 K146CB-H147N-H 30.968 117.189 7.653 H147CA-I148N-H 58.594 119.524 7.429 I148CA-L149N-H 64.099 116.325 7.380 I148CB-L149N-H 36.376 116.418 7.383 L149CA-G150N-H 54.455 105.183 7.679 L149CB-G150N-H 41.687 105.166 7.679 G150CA-K151N-H 45.146 118.857 8.012 K151CA-S152N-H 54.581 115.540 8.000 K151CB-S152N-H 32.139 115.552 8.001 G158CA-A159N-H 45.770 122.528 8.158 A159CA-I160N-H 52.877 107.283 7.278 A159CB-I160N-H 18.363 107.287 7.279 I160CA-R161N-H 59.033 121.084 7.147 I160CB-R161N-H 37.764 121.193 7.151 R161CA-K162N-H 59.001 119.459 8.829 R161CB-K162N-H 29.572 119.546 8.832 K162CA-Q163N-H 58.831 122.839 9.809 K162CA-Q163N-H 58.864 122.981 9.808 K162CB-Q163N-H 31.169 122.862 9.812 Q163CA-L164N-H 59.332 118.144 8.142 Q163CB-L164N-H 27.200 118.160 8.142 L164CA-A165N-H 56.324 119.148 7.889 L164CB-A165N-H 41.203 119.147 7.894 A165CA-A166N-H 54.201 121.245 7.598 A165CB-A166N-H 16.707 121.262 7.598 A166CA-F167N-H 54.188 118.641 8.060 A166CB-F167N-H 18.368 118.578 8.062 F167CA-L168N-H 60.382 118.356 8.832 F167CB-L168N-H 38.533 118.307 8.832 L168CA-E169N-H 56.241 118.620 8.071 L168CB-E169N-H 38.899 118.626 8.064 E169CA-G170N-H 58.621 103.441 7.756 E169CB-G170N-H 28.867 103.448 7.748 G170CA-F171N-H 45.707 122.376 8.010 F171CA-Y172N-H 58.932 116.984 9.047 F171CB-Y172N-H 39.243 116.984 9.041 Y172CA-E173N-H 54.713 116.406 7.193 Y172CB-E173N-H 35.971 116.400 7.193 E173CA-I174N-H 57.353 115.293 7.070 E173CB-I174N-H 30.021 115.343 7.067 I174CA-I175N-H 60.445 118.747 7.911 I174CB-I175N-H 37.066 118.774 7.911 P176CA-K177N-H 61.809 126.348 8.375 P176CB-K177N-H 31.784 126.333 8.378 K177CA-R178N-H 58.827 115.009 8.700 K177CB-R178N-H 30.944 114.975 8.703 R178CA-L179N-H 57.221 117.529 7.437 R178CB-L179N-H 28.025 117.544 7.434 L179CA-I180N-H 55.261 115.968 7.671 L179CB-I180N-H 41.462 115.889 7.668 I180CA-S181N-H 58.608 111.048 7.783 I180CB-S181N-H 38.778 111.089 7.789 S181CA-I182N-H 59.417 114.610 6.865 S181CB-I182N-H 62.696 114.623 6.862 I182CA-F183N-H 61.810 121.187 7.364 I182CB-F183N-H 36.485 121.245 7.358 F183CA-T184N-H 57.863 109.466 8.924 F183CB-T184N-H 39.258 109.515 8.922 F183CB-T184N-H 39.258 109.515 8.922 T184CA-E185N-H 59.782 120.161 10.104 T184CB-E185N-H 70.173 120.106 10.113 T184CB-E185N-H 70.173 120.106 10.113 E185CA-Q186N-H 60.257 118.699 8.176 E185CB-Q186N-H 27.499 118.670 8.179 Q186CA-E187N-H 57.830 119.361 7.392 Q186CB-E187N-H 27.255 119.403 7.396 E187CA-L188N-H 57.301 119.596 8.587 E187CB-L188N-H 29.025 119.546 8.582 L188CA-E189N-H 56.169 117.812 6.948 L188CB-E189N-H 40.440 117.853 6.949 E189CA-L190N-H 58.650 119.900 7.099 E189CB-L190N-H 28.053 119.889 7.103 L190CA-L191N-H 56.399 121.278 8.261 L190CB-L191N-H 40.488 121.264 8.258 L191CA-I192N-H 56.293 114.399 7.693 L191CB-I192N-H 42.119 114.290 7.697 I192CA-S193N-H 63.531 110.363 8.147 I192CB-S193N-H 37.976 110.349 8.151 S193CA-G194N-H 57.708 111.966 8.118 S193CB-G194N-H 65.507 111.983 8.115 G194CA-L195N-H 44.928 126.292 7.585 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CA|CB . 'not observed' 60 ppm . . . . . . 52544 3 2 . . N 15 N . 'not observed' 37 ppm . . . . . . 52544 3 3 . . H 1 HN . 'not observed' 12 ppm . . . . . . 52544 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 . . 52544 3 3 $software_3 . . 52544 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 52544 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name HNCO _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '3D HNCO' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 ?-?-? 176.526 129.993 8.705 ?-?-? 174.019 112.886 7.864 ?-?-? 177.696 121.581 8.230 ?-?-? 177.319 113.364 7.389 ?-?-? 176.217 115.596 7.649 ?-?-? 177.207 119.559 8.543 ?-?-? 173.691 122.312 7.420 ?-?-? 177.351 113.513 6.934 ?-?-? 176.635 109.468 8.646 ?-?-? 176.745 114.094 7.659 ?-?-? 176.963 121.899 7.460 ?-?-? 177.182 120.453 8.611 ?-?-? 174.994 136.931 8.294 ?-?-? 177.401 118.430 8.458 ?-?-? 178.146 120.919 7.765 ?-?-? 173.682 125.079 7.413 ?-?-? 176.526 132.595 8.705 ?-?-? 174.776 121.899 6.907 ?-?-? 175.432 113.805 8.998 ?-?-? 176.198 107.734 8.059 ?-?-? 179.370 121.321 9.821 ?-?-? 172.479 118.430 7.589 ?-?-? 173.930 121.609 7.418 ?-?-? 179.151 103.687 7.777 ?-?-? 174.666 124.211 8.376 ?-?-? 174.776 123.922 8.000 ?-?-? 177.182 118.141 7.648 ?-?-? 175.432 118.719 9.586 ?-?-? 180.135 125.946 7.777 ?-?-? 173.383 121.321 6.773 ?-?-? 178.604 116.984 7.095 ?-?-? 175.432 112.359 8.505 ?-?-? 179.340 123.054 9.813 ?-?-? 175.896 110.896 8.534 ?-?-? 176.307 130.860 8.669 ?-?-? 174.886 129.960 8.294 ?-?-? 174.750 117.246 7.936 ?-?-? 172.916 126.524 8.000 ?-?-? 172.479 114.672 7.589 ?-?-? 177.291 112.648 9.034 ?-?-? 175.323 121.610 7.330 ?-?-? 172.807 124.790 8.129 ?-?-? 176.854 112.937 7.295 ?-?-? 175.541 123.055 8.023 ?-?-? 177.182 105.421 7.683 ?-?-? 175.323 112.648 8.270 ?-?-? 173.314 121.610 7.618 ?-?-? 176.088 132.306 8.035 ?-?-? 175.132 108.889 8.369 ?-?-? 173.791 129.704 8.987 ?-?-? 175.464 110.914 8.476 ?-?-? 174.899 112.401 8.259 ?-?-? 177.401 114.383 6.872 ?-?-? 175.020 108.890 8.316 ?-?-? 176.088 128.548 8.035 ?-?-? 175.651 125.368 8.153 ?-?-? 178.713 114.672 7.377 ?-?-? 174.229 119.586 8.669 ?-?-? 178.604 117.274 8.857 ?-?-? 177.838 121.321 8.505 ?-?-? 174.994 101.085 8.247 ?-?-? 174.338 121.610 7.413 ?-?-? 178.932 118.141 7.988 ?-?-? 176.088 127.391 8.035 ?-?-? 176.198 115.250 8.270 ?-?-? 176.526 118.430 7.366 ?-?-? 175.323 116.406 8.270 ?-?-? 173.354 123.344 7.612 ?-?-? 177.510 108.601 7.236 ?-?-? 177.401 116.117 7.166 ?-?-? 176.745 111.781 7.659 ?-?-? 175.651 114.961 8.023 ?-?-? 175.869 113.515 8.047 ?-?-? 178.604 117.852 7.201 ?-?-? 174.229 129.704 8.493 ?-?-? 175.760 109.179 8.940 ?-?-? 176.635 120.164 8.188 ?-?-? 173.736 120.126 6.853 ?-?-? 175.459 119.039 7.147 ?-?-? 180.682 105.132 8.658 ?-?-? 179.151 112.359 7.753 ?-?-? 176.088 110.625 8.035 ?-?-? 172.588 112.070 7.589 ?-?-? 178.057 125.079 7.307 ?-?-? 175.869 123.344 8.740 ?-?-? 174.447 113.805 7.706 ?-?-? 175.072 110.623 8.374 ?-?-? 176.164 114.093 8.003 ?-?-? 176.745 114.672 8.000 ?-?-? 175.323 130.860 8.270 ?-?-? 179.042 125.946 8.822 ?-?-? 176.088 105.421 8.035 ?-?-? 175.063 108.890 8.229 ?-?-? 178.276 114.961 7.941 ?-?-? 174.338 122.477 7.777 ?-?-? 174.447 110.046 7.706 ?-?-? 176.198 111.492 8.000 ?-?-? 176.151 117.108 8.001 ?-?-? 177.583 108.885 8.346 ?-?-? 176.416 116.984 8.658 ?-?-? 176.408 119.008 7.099 ?-?-? 178.932 121.321 8.540 ?-?-? 172.479 100.796 7.589 ?-?-? 179.588 117.852 7.976 ?-?-? 174.010 122.766 7.131 ?-?-? 174.994 109.179 8.552 ?-?-? 176.198 119.875 9.128 ?-?-? 175.979 107.734 8.117 ?-?-? 179.151 118.719 7.753 ?-?-? 177.510 115.828 8.070 ?-?-? 179.042 116.406 8.693 ?-?-? 176.416 112.070 8.376 ?-?-? 174.766 121.764 8.089 ?-?-? 176.088 116.695 9.116 ?-?-? 177.510 112.937 7.225 ?-?-? 174.994 136.931 8.258 ?-?-? 179.370 121.610 8.834 ?-?-? 176.307 126.524 8.681 ?-?-? 175.869 118.141 7.695 ?-?-? 174.869 112.278 6.404 ?-?-? 176.635 123.344 8.023 ?-?-? 173.557 119.950 8.845 ?-?-? 178.385 116.117 7.882 ?-?-? 176.635 123.922 8.188 ?-?-? 177.073 125.657 8.082 ?-?-? 179.042 116.695 8.834 ?-?-? 177.073 122.477 9.668 ?-?-? 174.776 123.633 7.859 ?-?-? 174.994 130.571 8.258 ?-?-? 178.137 105.709 7.284 ?-?-? 175.104 104.554 8.235 ?-?-? 177.838 119.586 8.399 ?-?-? 176.198 121.321 7.648 ?-?-? 176.854 125.079 7.283 ?-?-? 175.760 128.259 9.034 ?-?-? 178.672 120.454 8.852 ?-?-? 178.713 116.984 8.669 ?-?-? 178.932 123.055 8.070 ?-?-? 178.166 115.828 7.319 ?-?-? 175.432 127.102 8.270 ?-?-? 178.057 117.852 7.765 ?-?-? 172.479 103.398 7.589 ?-?-? 173.751 120.744 7.665 ?-?-? 175.979 110.336 8.035 ?-?-? 177.620 125.946 8.235 ?-?-? 174.666 123.344 7.589 ?-?-? 172.510 124.789 7.584 ?-?-? 176.241 112.981 7.645 ?-?-? 175.354 119.007 8.271 ?-?-? 179.260 122.766 7.953 ?-?-? 174.557 121.899 7.589 ?-?-? 176.198 104.265 7.648 ?-?-? 179.807 112.359 7.730 ?-?-? 173.666 121.888 7.145 ?-?-? 176.448 125.079 8.699 ?-?-? 175.172 123.027 8.239 ?-?-? 174.994 133.173 8.258 ?-?-? 178.166 108.890 7.283 ?-?-? 173.656 121.359 7.335 ?-?-? 174.970 111.784 8.307 ?-?-? 179.807 121.321 7.648 ?-?-? 179.151 114.961 7.788 ?-?-? 176.138 121.070 8.102 ?-?-? 179.059 123.059 7.776 ?-?-? 174.101 117.839 7.042 ?-?-? 176.963 115.539 8.223 ?-?-? 177.479 109.757 8.642 ?-?-? 174.010 110.336 7.871 ?-?-? 174.776 124.211 7.929 ?-?-? 174.994 106.288 8.305 ?-?-? 179.370 119.008 8.305 ?-?-? 175.609 117.275 8.018 ?-?-? 176.166 123.632 8.247 ?-?-? 177.964 113.842 7.412 ?-?-? 174.994 107.445 8.270 ?-?-? 175.948 126.235 8.734 ?-?-? 177.510 109.757 8.775 ?-?-? 178.713 111.492 8.059 ?-?-? 173.992 121.648 7.233 ?-?-? 174.009 121.000 7.864 ?-?-? 180.318 126.074 9.561 ?-?-? 174.338 136.064 8.059 ?-?-? 179.917 113.515 7.706 ?-?-? 176.198 129.704 8.000 ?-?-? 177.073 124.211 8.082 ?-?-? 176.198 122.188 8.270 ?-?-? 172.479 104.554 7.589 ?-?-? 177.510 112.937 8.787 ?-?-? 177.182 106.288 8.622 ?-?-? 174.010 116.984 7.142 ?-?-? 176.416 126.235 8.705 ?-?-? 174.447 129.415 7.706 ?-?-? 174.404 124.446 7.705 ?-?-? 176.220 118.718 7.647 ?-?-? 178.057 120.164 7.307 ?-?-? 179.151 116.117 7.788 ?-?-? 176.416 123.922 8.705 ?-?-? 174.886 132.292 8.296 ?-?-? 174.906 123.317 8.292 ?-?-? 179.151 123.055 7.753 ?-?-? 176.582 110.940 8.032 ?-?-? 174.445 112.018 8.390 ?-?-? 174.338 112.937 8.059 ?-?-? 173.682 123.922 7.424 ?-?-? 174.994 117.852 8.552 ?-?-? 175.869 119.586 7.154 ?-?-? 172.479 122.188 7.589 ?-?-? 176.963 121.899 8.716 ?-?-? 175.104 120.742 8.693 ?-?-? 174.010 123.922 7.142 ?-?-? 175.019 115.560 8.240 ?-?-? 178.166 115.539 8.998 ?-?-? 177.182 116.984 8.622 ?-?-? 175.432 122.188 8.270 ?-?-? 176.526 119.586 7.366 ?-?-? 175.028 119.153 8.555 ?-?-? 176.635 115.828 8.188 ?-?-? 174.010 116.117 8.599 ?-?-? 176.416 120.742 8.705 ?-?-? 176.854 108.023 7.283 ?-?-? 174.010 123.633 7.859 ?-?-? 177.073 116.117 7.436 ?-?-? 176.635 137.220 8.035 ?-?-? 179.059 117.960 8.834 ?-?-? 174.338 124.790 8.059 ?-?-? 176.635 100.507 8.035 ?-?-? 174.338 108.023 8.059 ?-?-? 176.088 122.477 8.035 ?-?-? 174.449 116.303 7.708 ?-?-? 175.323 117.852 8.270 ?-?-? 176.198 111.781 7.648 ?-?-? 174.426 125.698 7.704 ?-?-? 175.213 127.391 8.235 ?-?-? 174.010 117.852 7.871 ?-?-? 174.338 117.852 8.059 ?-?-? 174.338 123.633 8.059 ?-?-? 174.119 112.937 6.860 ?-?-? 176.088 125.946 8.599 ?-?-? 176.963 128.548 8.716 ?-?-? 175.651 120.453 8.023 ?-?-? 178.604 113.226 7.683 ?-?-? 175.979 112.937 7.178 ?-?-? 172.479 121.032 7.589 ?-?-? 174.994 124.790 8.552 ?-?-? 177.838 117.852 8.059 ?-?-? 175.104 106.288 8.364 ?-?-? 175.323 111.492 8.270 ?-?-? 174.229 121.032 8.493 ?-?-? 179.588 121.899 9.574 ?-?-? 179.479 126.235 9.574 ?-?-? 176.416 115.828 7.095 ?-?-? 174.338 134.907 8.059 ?-?-? 176.854 106.867 7.295 ?-?-? 174.010 122.188 7.871 ?-?-? 173.791 128.548 8.975 ?-?-? 174.994 110.625 8.305 ?-?-? 175.213 126.235 8.235 ?-?-? 176.088 112.648 8.000 ?-?-? 175.104 107.445 8.376 ?-?-? 175.104 107.156 8.235 ?-?-? 173.354 120.164 7.624 ?-?-? 174.951 125.676 8.309 ?-?-? 174.338 115.539 8.059 ?-?-? 175.869 123.922 7.154 ?-?-? 176.307 105.421 7.648 ?-?-? 172.479 123.633 7.589 ?-?-? 172.479 119.586 7.589 ?-?-? 176.854 126.235 7.295 ?-?-? 174.338 128.548 8.059 ?-?-? 176.307 129.415 8.681 ?-?-? 177.182 101.085 8.622 ?-?-? 176.088 115.828 8.106 ?-?-? 178.932 121.321 7.988 ?-?-? 176.963 125.657 8.716 ?-?-? 177.510 116.984 8.070 ?-?-? 175.104 110.336 8.235 ?-?-? 174.338 111.781 8.059 ?-?-? 180.682 109.468 8.658 ?-?-? 174.418 115.029 7.706 ?-?-? 174.338 114.094 8.059 ?-?-? 176.088 109.179 8.035 ?-?-? 174.338 131.149 8.059 ?-?-? 179.698 120.164 7.648 ?-?-? 176.526 115.828 8.705 ?-?-? 176.963 124.211 8.716 ?-?-? 176.198 126.813 8.235 ?-?-? 176.416 119.586 8.705 ?-?-? 174.367 126.117 8.055 ?-?-? 178.166 112.648 8.998 ?-?-? 174.010 121.321 7.142 ?-?-? 174.404 120.095 7.705 ?-?-? 176.526 116.984 8.705 ?-?-? 176.526 114.383 8.705 ?-?-? 177.770 112.144 8.051 ?-?-? 172.479 102.241 7.589 ?-?-? 174.933 118.737 8.264 ?-?-? 176.198 117.852 8.282 ?-?-? 177.948 120.742 7.894 ?-?-? 174.868 122.133 8.301 ?-?-? 177.073 119.008 7.436 ?-?-? 174.994 107.445 8.317 ?-?-? 176.745 108.023 7.683 ?-?-? 179.807 115.539 7.648 ?-?-? 174.994 120.453 8.552 ?-?-? 176.635 113.515 8.035 ?-?-? 173.026 128.548 8.446 ?-?-? 176.526 121.032 8.035 ?-?-? 176.635 115.828 8.012 ?-?-? 175.213 133.751 8.235 ?-?-? 175.379 123.376 8.268 ?-?-? 176.088 129.126 8.599 ?-?-? 174.994 132.306 8.552 ?-?-? 174.338 127.391 8.059 ?-?-? 177.182 104.843 8.622 ?-?-? 177.182 108.601 8.622 ?-?-? 178.823 121.032 7.389 ?-?-? 174.405 123.186 7.704 ?-?-? 175.651 115.828 8.000 ?-?-? 177.182 103.687 8.622 ?-?-? 174.143 121.021 8.923 ?-?-? 180.354 117.563 8.599 ?-?-? 174.875 117.796 8.299 ?-?-? 175.869 122.766 7.154 ?-?-? 180.135 122.188 7.788 ?-?-? 173.901 123.055 7.413 ?-?-? 179.151 117.274 7.753 ?-?-? 174.338 116.695 8.059 ?-?-? 180.354 117.563 8.576 ?-?-? 176.963 123.633 8.200 ?-?-? 178.057 122.477 8.987 ?-?-? 179.588 123.055 9.574 ?-?-? 175.869 118.430 7.154 ?-?-? 177.401 122.188 8.141 ?-?-? 177.401 120.164 6.872 ?-?-? 177.781 115.268 8.047 ?-?-? 176.854 103.687 7.683 ?-?-? 174.776 113.805 6.872 ?-?-? 174.338 129.993 8.059 ?-?-? 175.471 125.293 7.667 ?-?-? 175.979 118.430 7.178 ?-?-? 176.526 107.734 8.035 ?-?-? 179.370 119.008 8.247 ?-?-? 178.057 118.719 7.307 ?-?-? 177.948 116.984 7.413 ?-?-? 175.651 125.079 9.034 ?-?-? 176.854 123.633 7.283 ?-?-? 175.296 117.297 7.886 ?-?-? 174.898 128.780 8.305 ?-?-? 176.088 123.344 8.000 ?-?-? 178.713 116.984 8.070 ?-?-? 173.572 122.477 8.752 ?-?-? 179.847 118.656 8.945 ?-?-? 177.696 118.067 8.585 ?-?-? 174.994 105.132 8.305 ?-?-? 179.151 126.813 7.753 ?-?-? 178.057 116.984 7.436 ?-?-? 175.104 121.610 8.235 ?-?-? 172.479 113.515 7.589 ?-?-? 171.932 123.633 7.389 ?-?-? 175.979 117.274 7.178 ?-?-? 178.166 123.922 8.176 ?-?-? 174.338 137.220 8.059 ?-?-? 174.338 100.507 8.059 ?-?-? 176.088 108.023 8.035 ?-?-? 176.854 119.297 7.295 ?-?-? 174.666 124.501 7.589 ?-?-? 174.447 128.259 7.706 ?-?-? 174.010 132.306 7.859 ?-?-? 174.776 113.805 6.907 ?-?-? 174.447 112.648 7.706 ?-?-? 174.776 116.117 8.529 ?-?-? 179.698 122.766 8.258 ?-?-? 174.774 126.311 8.064 ?-?-? 176.745 117.852 7.319 ?-?-? 177.401 116.695 9.022 ?-?-? 175.323 122.188 7.882 ?-?-? 176.526 106.578 8.035 ?-?-? 176.416 120.164 7.095 ?-?-? 178.265 112.452 9.014 ?-?-? 174.010 116.695 7.871 ?-?-? 178.932 119.875 8.540 ?-?-? 174.229 117.852 8.493 ?-?-? 174.994 128.548 8.552 ?-?-? 174.847 111.737 8.528 ?-?-? 174.918 104.010 8.291 ?-?-? 176.854 118.141 7.283 ?-?-? 174.338 132.306 8.059 ?-?-? 174.909 115.530 8.303 ?-?-? 177.838 127.970 8.388 ?-?-? 179.588 114.961 7.812 ?-?-? 173.135 127.102 7.718 ?-?-? 176.635 116.984 8.200 ?-?-? 177.838 116.695 8.834 ?-?-? 174.901 101.424 8.300 ?-?-? 174.338 101.663 8.059 ?-?-? 180.573 122.766 7.601 ?-?-? 173.026 121.610 8.317 ?-?-? 175.213 119.008 7.330 ?-?-? 177.182 125.079 8.552 ?-?-? 176.088 108.890 8.000 ?-?-? 175.104 119.586 8.705 ?-?-? 174.447 106.288 7.706 ?-?-? 174.700 108.794 8.379 ?-?-? 176.088 107.734 8.012 ?-?-? 174.010 120.164 7.131 ?-?-? 178.713 118.430 7.107 ?-?-? 174.834 112.976 8.525 ?-?-? 179.151 112.359 7.777 ?-?-? 175.651 113.515 8.023 ?-?-? 176.745 106.867 7.683 ?-?-? 180.573 119.586 7.601 ?-?-? 176.088 123.633 8.035 ?-?-? 178.932 115.539 7.671 ?-?-? 175.979 123.055 8.740 ?-?-? 177.838 118.430 8.388 ?-?-? 178.932 124.501 8.082 ?-?-? 176.198 122.477 7.648 ?-?-? 179.370 117.852 8.247 ?-?-? 174.338 110.336 8.059 ?-?-? 178.495 123.055 8.082 ?-?-? 174.948 125.546 8.264 ?-?-? 177.182 107.445 8.622 ?-?-? 175.352 101.424 8.267 ?-?-? 175.869 116.984 7.154 ?-?-? 180.135 123.633 7.788 ?-?-? 176.307 106.578 7.636 ?-?-? 176.198 103.109 7.648 ?-?-? 177.073 119.586 9.656 ?-?-? 176.526 122.766 7.366 ?-?-? 177.182 123.922 8.822 ?-?-? 177.291 116.695 7.060 ?-?-? 174.702 117.956 8.381 ?-?-? 180.573 122.477 7.800 ?-?-? 175.104 123.922 8.693 ?-?-? 176.526 114.672 8.035 ?-?-? 174.338 102.819 8.059 ?-?-? 177.182 116.695 7.072 ?-?-? 173.901 122.188 8.141 ?-?-? 178.166 115.828 8.176 ?-?-? 176.963 120.742 8.716 ?-?-? 176.672 121.667 8.017 ?-?-? 176.198 119.875 7.648 ?-?-? 174.010 115.828 7.131 ?-?-? 178.604 116.406 7.683 ?-?-? 176.526 115.828 8.035 ?-?-? 175.979 114.094 7.178 ?-?-? 175.432 121.899 9.574 ?-?-? 177.202 125.614 8.618 ?-?-? 173.135 117.274 8.329 ?-?-? 177.401 114.672 7.001 ?-?-? 175.979 113.515 8.117 ?-?-? 178.385 117.274 7.835 ?-?-? 174.447 130.860 7.706 ?-?-? 177.291 117.852 9.034 ?-?-? 178.932 116.695 8.540 ?-?-? 177.291 111.492 7.695 ?-?-? 176.198 123.633 7.648 ?-?-? 175.979 114.672 8.117 ?-?-? 176.088 129.993 8.035 ?-?-? 176.416 118.141 8.705 ?-?-? 173.682 120.742 7.424 ?-?-? 176.963 129.993 8.716 ?-?-? 175.651 108.601 8.023 ?-?-? 176.088 106.578 8.035 ?-?-? 173.901 119.586 7.330 ?-?-? 176.526 112.070 8.035 ?-?-? 175.979 121.899 8.740 ?-?-? 176.635 114.672 8.188 ?-?-? 177.182 113.805 7.072 ?-?-? 175.323 115.250 8.270 ?-?-? 177.510 114.672 8.070 ?-?-? 177.182 133.173 8.622 ?-?-? 176.088 108.601 8.611 ?-?-? 179.698 115.539 7.683 ?-?-? 177.182 115.539 8.270 ?-?-? 174.994 120.742 8.705 ?-?-? 176.198 108.023 7.648 ?-?-? 174.338 105.421 8.059 ?-?-? 174.994 101.085 8.270 ?-?-? 178.276 111.203 9.010 ?-?-? 174.960 117.348 8.262 ?-?-? 174.010 124.790 7.859 ?-?-? 174.010 123.633 8.129 ?-?-? 175.213 111.781 8.364 ?-?-? 177.182 115.539 8.622 ?-?-? 175.104 104.843 8.364 ?-?-? 175.104 112.937 8.235 ?-?-? 176.526 122.766 8.235 ?-?-? 175.104 114.094 8.235 ?-?-? 175.432 123.055 9.574 ?-?-? 175.979 107.734 8.141 ?-?-? 180.682 106.288 8.669 ?-?-? 175.323 125.946 8.270 ?-?-? 179.370 117.563 8.317 ?-?-? 178.057 115.828 7.307 ?-?-? 176.416 126.524 8.693 ?-?-? 177.182 134.329 8.622 ?-?-? 176.963 125.079 8.200 ?-?-? 174.911 125.782 8.298 ?-?-? 172.916 128.837 8.435 ?-?-? 175.651 112.648 7.788 G3C-S4N-H 174.696 116.406 8.382 S4C-D5N-H 175.024 121.940 8.555 D5C-F6N-H 177.860 121.031 8.397 F6C-D7N-H 176.592 118.723 8.192 D7C-V8N-H 179.141 120.146 7.757 V8C-K9N-H 179.263 121.163 7.961 K9C-R10N-H 178.632 119.009 8.851 R10C-K11N-H 178.144 119.296 7.763 K11C-Y12N-H 179.095 121.516 7.788 Y12C-F13N-H 176.462 120.378 8.982 F13C-R14N-H 176.422 116.080 8.376 R14C-Q15N-H 178.930 119.667 7.985 Q15C-E16N-H 179.365 120.428 8.316 E16C-L17N-H 179.399 120.762 8.088 L17C-E18N-H 179.588 117.852 7.812 E18C-R19N-H 180.128 120.716 7.784 R19C-L20N-H 179.750 118.468 7.651 L20C-D21N-H 178.103 117.297 7.311 D21C-E22N-H 176.864 122.188 7.290 E22C-G23N-H 177.542 111.492 8.781 G23C-L24N-H 174.410 121.610 7.705 L24C-R25N-H 176.976 127.069 8.720 R25C-K26N-H 175.189 124.500 8.241 K26C-E27N-H 176.121 120.820 8.034 E27C-D28N-H 174.938 120.258 8.264 D28C-M29N-H 175.711 126.637 9.036 M29C-A30N-H 172.987 130.283 8.441 A30C-V31N-H 177.681 123.098 8.232 V31C-H32N-H 173.765 127.117 8.980 H32C-V33N-H 174.438 113.601 8.383 V33C-R34N-H 174.444 122.421 8.996 R34C-R35N-H 178.502 124.372 9.312 R35C-D36N-H 176.420 112.936 8.639 D36C-H37N-H 176.051 119.118 7.991 H37C-V38N-H 174.864 120.742 8.320 V38C-F39N-H 179.542 124.690 9.577 F39C-E40N-H 176.152 118.432 9.124 E40C-D41N-H 179.833 120.248 8.944 D41C-S42N-H 178.623 117.030 8.295 S42C-Y43N-H 174.774 123.621 8.064 Y43C-R44N-H 178.187 122.476 8.147 R44C-E45N-H 178.928 115.403 8.105 E45C-L46N-H 178.681 112.936 8.067 L46C-H47N-H 180.855 119.828 8.624 H47C-R48N-H 175.269 115.777 7.901 R48C-K49N-H 177.348 118.569 6.873 K49C-S50N-H 177.051 120.991 9.650 P51C-E52N-H 177.778 113.806 8.049 E52C-E53N-H 180.584 120.822 7.803 E53C-M54N-H 178.777 113.163 7.387 M54C-K55N-H 176.401 117.521 7.097 K55C-N56N-H 175.962 115.670 7.181 N56C-R57N-H 174.744 118.867 7.931 R57C-L58N-H 175.960 124.732 8.738 L58C-Y59N-H 176.169 125.370 8.241 Y59C-I60N-H 172.962 124.839 7.995 I60C-V61N-H 174.918 127.225 8.306 V61C-F62N-H 176.105 127.491 8.602 F62C-E63N-H 177.172 125.595 8.818 E63C-G64N-H 178.256 114.057 9.009 G64C-E65N-H 174.008 119.419 7.866 E65C-E66N-H 176.466 122.311 8.703 E66C-G67N-H 177.218 110.252 8.618 G67C-Q68N-H 174.368 119.525 8.056 Q68C-D69N-H 175.376 120.566 8.269 D69C-A70N-H 176.295 127.969 8.676 A70C-G71N-H 180.707 107.707 8.666 G71C-G72N-H 177.181 111.491 8.263 G72C-L73N-H 177.013 122.720 8.083 L73C-L74N-H 178.721 120.454 7.899 L74C-R75N-H 178.786 117.555 7.829 R75C-E76N-H 179.386 120.552 8.243 E76C-W77N-H 178.074 120.739 8.993 W77C-Y78N-H 177.213 117.273 8.666 Y78C-M79N-H 179.604 119.354 7.980 M79C-I80N-H 178.627 119.783 8.651 I80C-I81N-H 179.109 120.888 8.826 I81C-S82N-H 176.356 114.350 7.628 S82C-R83N-H 173.994 118.727 7.135 R83C-E84N-H 180.345 119.054 8.586 E84C-M85N-H 178.667 114.717 7.691 M85C-F86N-H 174.866 113.773 6.406 F86C-N87N-H 175.267 123.848 7.858 P88C-M89N-H 178.906 118.368 8.540 M89C-Y90N-H 177.368 116.406 6.995 Y90C-A91N-H 175.781 113.804 7.457 A91C-L92N-H 175.676 115.804 7.734 L92C-F93N-H 177.796 112.945 7.688 F93C-R94N-H 175.442 120.162 9.582 R94C-T95N-H 174.818 114.558 8.524 T95C-S96N-H 174.860 119.296 8.302 P97C-G98N-H 176.578 109.378 8.033 G98C-D99N-H 172.996 120.166 8.323 D99C-R100N-H 176.217 117.161 7.647 R100C-V101N-H 175.432 124.501 8.341 V101C-T102N-H 175.234 117.518 7.334 T102C-Y103N-H 173.133 118.661 8.334 Y103C-T104N-H 175.457 112.258 8.996 T104C-I105N-H 173.981 125.054 8.131 I105C-N106N-H 175.333 125.673 8.616 P107C-S108N-H 177.470 111.505 7.229 S108C-S109N-H 174.635 117.775 7.700 P113C-N114N-H 178.320 114.658 7.830 N114C-H115N-H 177.225 119.559 8.509 H115C-L116N-H 175.915 119.742 7.695 L116C-S117N-H 179.766 115.251 7.735 S117C-Y118N-H 178.918 121.566 8.071 Y118C-F119N-H 178.684 119.352 9.072 F119C-K120N-H 178.502 119.844 7.838 K120C-F121N-H 178.366 119.026 7.875 F121C-V122N-H 176.245 118.897 8.971 G123C-R124N-H 175.105 120.222 7.839 R124C-I125N-H 177.174 119.566 8.166 I125C-V126N-H 177.374 119.924 8.463 V126C-A127N-H 177.279 118.953 7.869 A127C-K128N-H 179.324 120.651 8.942 K128C-A129N-H 177.225 123.475 8.553 A129C-V130N-H 179.926 117.657 7.705 V130C-Y131N-H 181.392 125.814 9.604 Y131C-D132N-H 177.305 119.281 9.027 D132C-N133N-H 176.151 119.292 8.276 N133C-R134N-H 174.246 119.378 8.497 R134C-L135N-H 174.319 120.962 7.772 L135C-L136N-H 177.175 120.186 8.431 L136C-E137N-H 176.942 122.165 8.200 E137C-C138N-H 174.750 117.863 6.906 C138C-Y139N-H 171.911 122.073 7.396 Y139C-F140N-H 174.627 120.484 7.590 F140C-T141N-H 175.511 110.640 7.805 T141C-R142N-H 175.049 122.295 8.700 R142C-S143N-H 178.963 111.780 8.323 S143C-F144N-H 175.414 124.524 7.737 F144C-Y145N-H 177.974 115.449 7.411 Y145C-K146N-H 178.279 116.600 7.947 K146C-H147N-H 178.846 117.263 7.660 H147C-I148N-H 179.463 119.520 7.424 I148C-L149N-H 178.166 116.406 7.377 L149C-G150N-H 176.776 105.131 7.677 G150C-K151N-H 175.599 118.869 8.015 K151C-S152N-H 176.146 115.543 8.001 G158C-A159N-H 175.741 122.450 8.158 A159C-I160N-H 178.169 107.277 7.280 I160C-R161N-H 175.865 121.094 7.150 R161C-K162N-H 179.023 119.586 8.831 K162C-Q163N-H 179.341 122.761 9.813 Q163C-L164N-H 177.375 118.138 8.145 L164C-A165N-H 177.969 119.007 7.890 A165C-A166N-H 180.576 121.265 7.598 A166C-F167N-H 178.792 118.625 8.062 F167C-L168N-H 177.866 118.308 8.834 L168C-E169N-H 177.537 118.649 8.070 E169C-G170N-H 180.205 103.373 7.759 G170C-F171N-H 174.852 122.294 8.009 F171C-Y172N-H 178.592 116.952 9.045 Y172C-E173N-H 178.633 116.388 7.195 E173C-I174N-H 177.192 115.294 7.070 I174C-I175N-H 174.366 118.738 7.914 P176C-K177N-H 177.813 126.389 8.378 K177C-R178N-H 179.053 114.991 8.703 R178C-L179N-H 177.081 117.562 7.441 L179C-I180N-H 177.127 115.878 7.679 I180C-S181N-H 175.698 111.005 7.786 S181C-I182N-H 174.114 114.617 6.865 I182C-F183N-H 176.556 121.247 7.365 F183C-T184N-H 175.375 109.414 8.927 T184C-E185N-H 175.889 120.168 10.113 E185C-Q186N-H 178.160 118.732 8.180 Q186C-E187N-H 178.848 119.398 7.395 E187C-L188N-H 177.717 119.581 8.587 L188C-E189N-H 177.398 117.840 6.951 E189C-L190N-H 178.643 119.874 7.101 L190C-L191N-H 179.727 121.321 8.264 L191C-I192N-H 177.204 114.352 7.696 I192C-S193N-H 175.995 110.347 8.149 S193C-G194N-H 175.957 112.077 8.117 G194C-L195N-H 172.517 126.309 7.587 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CO . 'not observed' 14 ppm . . . . . . 52544 4 2 . . N 15 N . 'not observed' 37 ppm . . . . . . 52544 4 3 . . H 1 HN . 'not observed' 12 ppm . . . . . . 52544 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 . . 52544 4 3 $software_3 . . 52544 4 stop_ save_ save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 52544 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name HN(CA)CO _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '3D HNCACO' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 ?-?-? 175.669 118.940 8.548 ?-?-? 181.179 125.378 7.670 ?-?-? 174.897 113.278 7.850 ?-?-? 177.243 114.339 7.700 ?-?-? 177.561 118.628 8.078 ?-?-? 175.451 117.984 7.043 ?-?-? 175.415 116.007 7.652 ?-?-? 174.550 121.822 8.089 ?-?-? 175.354 123.490 8.055 ?-?-? 178.825 117.615 7.831 ?-?-? 178.144 118.571 8.172 ?-?-? 176.610 118.554 8.194 ?-?-? 173.361 121.319 9.650 ?-?-? 175.333 125.684 8.602 ?-?-? 176.385 114.614 8.516 ?-?-? 171.263 117.852 6.900 ?-?-? 175.413 118.322 7.645 ?-?-? 177.389 116.117 7.006 ?-?-? 182.092 125.079 7.586 ?-?-? 179.467 120.742 8.238 ?-?-? 175.042 110.936 8.469 ?-?-? 175.151 108.837 8.226 ?-?-? 175.418 121.637 8.059 ?-?-? 179.177 118.527 8.167 ?-?-? 175.383 120.732 8.051 ?-?-? 175.092 108.890 8.320 ?-?-? 176.107 120.929 8.020 ?-?-? 176.186 120.164 7.991 ?-?-? 175.452 121.027 8.105 ?-?-? 175.463 125.304 7.669 ?-?-? 175.132 108.960 8.359 P2C-G3N-H 177.533 109.746 8.639 G3C-N-H 174.692 109.749 8.637 G3C-S4N-H 174.676 116.397 8.378 S4C-N-H 175.066 116.608 8.379 D5C-N-H 177.826 121.899 8.554 D5C-F6N-H 177.825 121.232 8.396 F6C-N-H 176.623 121.032 8.396 D7C-N-H 179.108 118.683 8.190 V8C-N-H 179.248 120.164 7.751 K9C-N-H 178.698 121.215 7.962 K9C-R10N-H 178.716 118.968 8.851 R10C-N-H 178.155 119.008 8.854 R10C-K11N-H 178.112 119.279 7.759 K11C-N-H 179.099 119.341 7.762 Y12C-N-H 176.480 121.509 7.789 F13C-N-H 176.469 120.408 8.980 F13C-R14N-H 176.390 116.137 8.360 R14C-N-H 178.943 116.063 8.373 Q15C-N-H 179.342 119.671 7.985 E16C-N-H 179.374 120.450 8.315 L17C-N-H 179.565 120.768 8.083 E18C-N-H 180.145 117.787 7.805 E18C-R19N-H 180.131 120.731 7.777 R19C-N-H 179.787 120.708 7.784 L20C-N-H 178.095 118.467 7.651 L20C-D21N-H 178.068 117.305 7.320 D21C-N-H 176.852 117.297 7.311 D21C-E22N-H 176.865 122.209 7.290 E22C-N-H 177.564 122.158 7.290 E22C-G23N-H 177.608 111.492 8.777 G23C-N-H 174.374 111.443 8.786 G23C-L24N-H 174.394 121.577 7.701 L24C-N-H 176.951 121.610 7.704 L24C-R25N-H 176.976 127.110 8.714 R25C-N-H 175.205 127.179 8.716 R25C-K26N-H 175.195 124.576 8.235 K26C-N-H 176.160 124.626 8.235 K26C-E27N-H 176.152 120.831 8.037 E27C-N-H 174.970 120.824 8.032 E27C-D28N-H 174.970 120.184 8.261 D28C-N-H 175.701 120.251 8.264 D28C-M29N-H 175.648 126.707 9.039 M29C-N-H 172.960 126.654 9.035 M29C-A30N-H 172.963 130.226 8.441 A30C-N-H 177.678 130.267 8.434 A30C-V31N-H 177.676 123.065 8.229 V31C-N-H 173.785 123.124 8.227 V31C-H32N-H 173.806 127.037 8.966 H32C-N-H 174.414 127.030 8.983 V33C-N-H 174.435 113.599 8.378 R34C-N-H 178.495 122.401 9.000 R34C-R35N-H 178.510 124.185 9.309 R35C-N-H 176.397 124.389 9.311 D36C-N-H 176.074 112.992 8.636 H37C-N-H 174.884 119.116 7.990 F39C-N-H 176.176 124.743 9.574 F39C-E40N-H 176.189 118.360 9.118 E40C-N-H 179.876 118.431 9.121 D41C-N-H 178.681 120.252 8.949 Y43C-N-H 178.138 123.540 8.068 R44C-N-H 178.932 122.511 8.141 E45C-N-H 178.748 115.388 8.103 L46C-N-H 180.781 113.088 8.055 H47C-N-H 175.312 119.862 8.622 R48C-N-H 177.389 115.828 7.897 K49C-N-H 177.061 118.608 6.871 K49C-S50N-H 177.061 121.044 9.646 P51C-E52N-H 177.777 113.768 8.050 E52C-N-H 180.571 113.777 8.050 E53C-N-H 178.817 120.821 7.804 M54C-N-H 176.404 113.226 7.387 K55C-N-H 175.980 117.505 7.093 N56C-N-H 174.756 115.700 7.179 R57C-N-H 175.991 118.865 7.926 L58C-N-H 176.205 124.759 8.740 Y59C-N-H 172.920 125.305 8.245 I60C-N-H 174.936 124.880 7.993 I60C-V61N-H 175.019 127.347 8.299 V61C-N-H 176.161 127.189 8.305 V61C-F62N-H 176.124 127.387 8.595 F62C-N-H 177.168 127.567 8.605 F62C-E63N-H 177.173 125.617 8.815 E63C-N-H 178.263 125.598 8.820 E63C-G64N-H 178.267 113.983 9.007 G64C-N-H 174.056 114.040 9.013 E65C-N-H 176.482 119.470 7.864 E65C-E66N-H 176.499 122.310 8.700 E66C-N-H 177.246 122.304 8.701 E66C-G67N-H 177.243 110.233 8.618 G67C-N-H 174.347 110.254 8.616 G67C-Q68N-H 174.377 119.544 8.054 Q68C-N-H 175.380 119.543 8.055 Q68C-D69N-H 175.394 120.555 8.266 D69C-N-H 176.312 120.575 8.267 D69C-A70N-H 176.295 127.970 8.672 A70C-N-H 180.670 127.970 8.672 A70C-G71N-H 180.684 107.796 8.654 G71C-N-H 177.201 107.795 8.663 G72C-N-H 177.073 111.700 8.261 L73C-N-H 178.730 122.752 8.078 L74C-N-H 178.794 120.462 7.898 R75C-N-H 179.361 117.491 7.833 E76C-N-H 178.052 120.604 8.240 W77C-N-H 177.260 120.840 8.982 Y78C-N-H 179.610 117.219 8.667 M79C-N-H 178.675 119.386 7.978 M79C-I80N-H 178.720 119.869 8.651 I80C-N-H 179.118 119.790 8.657 I81C-N-H 176.408 120.735 8.826 R83C-N-H 180.342 118.639 7.137 E84C-N-H 178.687 119.081 8.587 M85C-N-H 174.892 114.748 7.690 F86C-N-H 175.261 113.811 6.398 N87C-N-H 176.475 123.812 7.855 P88C-M89N-H 178.920 118.430 8.537 M89C-N-H 177.386 118.400 8.539 M89C-Y90N-H 177.406 116.324 6.992 Y90C-N-H 175.779 116.340 6.992 A91C-N-H 175.639 113.805 7.457 A91C-L92N-H 175.660 115.799 7.736 L92C-N-H 177.786 115.865 7.724 F93C-N-H 175.418 112.835 7.685 R94C-N-H 174.840 120.403 9.579 T95C-N-H 174.879 114.581 8.521 T95C-S96N-H 174.873 119.297 8.302 S96C-N-H 173.005 119.339 8.298 P97C-G98N-H 176.606 109.400 8.033 G98C-N-H 172.995 109.354 8.032 D99C-N-H 176.275 120.078 8.316 D99C-R100N-H 176.277 117.232 7.645 R100C-N-H 175.416 117.166 7.646 R100C-V101N-H 175.431 124.611 8.336 V101C-N-H 175.234 124.611 8.336 V101C-T102N-H 175.290 117.466 7.323 T102C-N-H 173.133 117.516 7.329 Y103C-N-H 175.421 118.727 8.326 T104C-N-H 174.000 112.108 8.994 I105C-N-H 175.311 125.079 8.132 P107C-S108N-H 177.474 111.481 7.227 N114C-N-H 177.213 114.634 7.827 H115C-N-H 175.942 119.531 8.506 L116C-N-H 179.802 119.774 7.685 Y118C-N-H 178.688 121.600 8.069 K120C-N-H 178.373 119.872 7.837 F121C-N-H 176.296 118.951 7.880 R124C-N-H 177.182 120.232 7.845 I125C-N-H 177.436 119.561 8.165 V126C-N-H 177.311 119.946 8.455 A127C-N-H 179.317 119.058 7.870 K128C-N-H 177.276 120.680 8.945 K128C-A129N-H 177.270 123.380 8.550 A129C-N-H 179.955 123.417 8.550 V130C-N-H 181.408 117.680 7.706 Y131C-N-H 177.320 125.731 9.599 D132C-N-H 176.174 119.332 9.025 N133C-N-H 174.234 119.392 8.273 R134C-N-H 174.291 119.395 8.497 R134C-L135N-H 174.315 120.861 7.770 L135C-N-H 177.188 120.939 7.768 L136C-N-H 176.910 120.160 8.416 E137C-N-H 174.764 122.188 8.197 E137C-C138N-H 174.764 117.852 6.900 C138C-N-H 171.878 117.924 6.902 C138C-Y139N-H 171.898 122.125 7.390 Y139C-N-H 174.631 122.089 7.385 Y139C-F140N-H 174.560 120.528 7.590 F140C-N-H 175.494 120.542 7.588 T141C-N-H 175.121 110.714 7.807 R142C-N-H 178.995 122.382 8.697 F144C-N-H 177.965 124.476 7.743 Y145C-N-H 178.280 115.420 7.410 K146C-N-H 178.862 116.633 7.945 H147C-N-H 179.470 117.215 7.652 I148C-N-H 178.184 119.571 7.425 L149C-N-H 176.756 116.295 7.378 G150C-N-H 175.624 105.284 7.681 K151C-N-H 176.170 118.870 8.014 K151C-S152N-H 176.186 115.539 7.997 S152C-N-H 175.028 115.559 7.998 G158C-N-H 175.746 110.969 8.539 A159C-N-H 178.155 122.477 8.156 A159C-I160N-H 178.146 107.183 7.276 I160C-N-H 175.853 107.277 7.280 I160C-R161N-H 175.857 121.032 7.146 R161C-N-H 179.028 121.114 7.148 K162C-N-H 179.358 119.586 8.830 Q163C-N-H 177.409 122.850 9.816 L164C-N-H 177.998 118.186 8.137 A165C-N-H 180.563 119.192 7.888 A165C-A166N-H 180.556 121.280 7.598 A166C-N-H 178.824 121.255 7.599 F167C-N-H 177.858 118.548 8.063 L168C-N-H 177.575 118.308 8.829 E169C-N-H 180.210 118.680 8.070 F171C-N-H 178.670 122.292 8.008 Y172C-N-H 178.636 117.034 9.041 E173C-N-H 177.209 116.368 7.193 I174C-N-H 174.339 115.267 7.073 I175C-N-H 171.482 118.719 7.915 P176C-K177N-H 177.797 126.313 8.376 K177C-N-H 179.035 126.426 8.377 R178C-N-H 177.111 115.038 8.698 L179C-N-H 177.117 117.579 7.439 I180C-N-H 175.666 115.824 7.683 I182C-N-H 176.546 114.656 6.864 F183C-N-H 175.359 121.260 7.363 T184C-N-H 175.867 109.470 8.929 T184C-E185N-H 175.921 120.117 10.106 E185C-N-H 178.168 119.876 10.116 Q186C-N-H 178.864 118.671 8.178 E187C-N-H 177.730 119.385 7.394 E187C-L188N-H 177.728 119.537 8.588 L188C-N-H 177.412 119.555 8.586 E189C-N-H 178.673 117.855 6.944 L190C-N-H 179.755 119.858 7.103 L191C-N-H 177.219 121.213 8.264 I192C-N-H 175.994 114.394 7.708 S193C-N-H 175.988 110.395 8.145 G194C-N-H 172.544 112.005 8.111 G194C-L195N-H 172.546 126.309 7.586 L195C-N-H 182.108 126.279 7.582 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CO . 'not observed' 14 ppm . . . . . . 52544 5 2 . . N 15 N . 'not observed' 37 ppm . . . . . . 52544 5 3 . . H 1 HN . 'not observed' 12 ppm . . . . . . 52544 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 . . 52544 5 3 $software_3 . . 52544 5 stop_ save_