data_16780 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16780 _Entry.Title ; 1H, 15N, 13C resonance assignments for CobR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-19 _Entry.Accession_date 2010-03-19 _Entry.Last_release_date 2010-03-19 _Entry.Original_release_date 2010-03-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Andrew Lawrence . D. . . 16780 2 Samantha Taylor . L. . . 16780 3 Mark Howard . J. . . 16780 4 Martin Warren . J. . . 16780 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16780 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 467 16780 '15N chemical shifts' 158 16780 '1H chemical shifts' 268 16780 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-10-30 2010-03-19 update BMRB 'complete entry, etc.' 16780 1 . . 2014-03-04 2010-03-19 original author 'original release' 16780 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16780 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Biophysical characterisation of CobR ; _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 Andrew Lawrence . D. . . 16780 1 2 Samantha Taylor . L. . . 16780 1 3 Alan Scott . F. . . 16780 1 4 Richard Pickersgill . W. . . 16780 1 5 Mark Howard . J. . . 16780 1 6 Martin Warren . J. . . 16780 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16780 _Assembly.ID 1 _Assembly.Name CobR _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 CobR 1 $CobR A . yes native no no . . . 16780 1 2 FAD 2 $FAD B . no native no no . . . 16780 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3CB0 . . X-ray 1.6 . . 16780 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CobR _Entity.Sf_category entity _Entity.Sf_framecode CobR _Entity.Entry_ID 16780 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CobR _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 ; MQTVNNIISSVSTVESKAYR DAMSHYAGAVQIVTTAGAAG RRGLTLTAACSVSDNPPTIL ICLQKIHEENRIFIENGVFA INTLAGPHQQLADAFSGRIG LTQDERFELAAWEILATGAP VLKGALAAFDCRVVSVQDHS THHVLFGEVVGLSSHAEEEA LIYLNRRYHKLEL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 173 _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 UNP Q8YHT7 . '4-hydroxyphenylacetate 3-monooxygenase' . . . . . . . . . . . . . . 16780 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 . MET . 16780 1 2 . GLN . 16780 1 3 . THR . 16780 1 4 . VAL . 16780 1 5 . ASN . 16780 1 6 . ASN . 16780 1 7 . ILE . 16780 1 8 . ILE . 16780 1 9 . SER . 16780 1 10 . SER . 16780 1 11 . VAL . 16780 1 12 . SER . 16780 1 13 . THR . 16780 1 14 . VAL . 16780 1 15 . GLU . 16780 1 16 . SER . 16780 1 17 . LYS . 16780 1 18 . ALA . 16780 1 19 . TYR . 16780 1 20 . ARG . 16780 1 21 . ASP . 16780 1 22 . ALA . 16780 1 23 . MET . 16780 1 24 . SER . 16780 1 25 . HIS . 16780 1 26 . TYR . 16780 1 27 . ALA . 16780 1 28 . GLY . 16780 1 29 . ALA . 16780 1 30 . VAL . 16780 1 31 . GLN . 16780 1 32 . ILE . 16780 1 33 . VAL . 16780 1 34 . THR . 16780 1 35 . THR . 16780 1 36 . ALA . 16780 1 37 . GLY . 16780 1 38 . ALA . 16780 1 39 . ALA . 16780 1 40 . GLY . 16780 1 41 . ARG . 16780 1 42 . ARG . 16780 1 43 . GLY . 16780 1 44 . LEU . 16780 1 45 . THR . 16780 1 46 . LEU . 16780 1 47 . THR . 16780 1 48 . ALA . 16780 1 49 . ALA . 16780 1 50 . CYS . 16780 1 51 . SER . 16780 1 52 . VAL . 16780 1 53 . SER . 16780 1 54 . ASP . 16780 1 55 . ASN . 16780 1 56 . PRO . 16780 1 57 . PRO . 16780 1 58 . THR . 16780 1 59 . ILE . 16780 1 60 . LEU . 16780 1 61 . ILE . 16780 1 62 . CYS . 16780 1 63 . LEU . 16780 1 64 . GLN . 16780 1 65 . LYS . 16780 1 66 . ILE . 16780 1 67 . HIS . 16780 1 68 . GLU . 16780 1 69 . GLU . 16780 1 70 . ASN . 16780 1 71 . ARG . 16780 1 72 . ILE . 16780 1 73 . PHE . 16780 1 74 . ILE . 16780 1 75 . GLU . 16780 1 76 . ASN . 16780 1 77 . GLY . 16780 1 78 . VAL . 16780 1 79 . PHE . 16780 1 80 . ALA . 16780 1 81 . ILE . 16780 1 82 . ASN . 16780 1 83 . THR . 16780 1 84 . LEU . 16780 1 85 . ALA . 16780 1 86 . GLY . 16780 1 87 . PRO . 16780 1 88 . HIS . 16780 1 89 . GLN . 16780 1 90 . GLN . 16780 1 91 . LEU . 16780 1 92 . ALA . 16780 1 93 . ASP . 16780 1 94 . ALA . 16780 1 95 . PHE . 16780 1 96 . SER . 16780 1 97 . GLY . 16780 1 98 . ARG . 16780 1 99 . ILE . 16780 1 100 . GLY . 16780 1 101 . LEU . 16780 1 102 . THR . 16780 1 103 . GLN . 16780 1 104 . ASP . 16780 1 105 . GLU . 16780 1 106 . ARG . 16780 1 107 . PHE . 16780 1 108 . GLU . 16780 1 109 . LEU . 16780 1 110 . ALA . 16780 1 111 . ALA . 16780 1 112 . TRP . 16780 1 113 . GLU . 16780 1 114 . ILE . 16780 1 115 . LEU . 16780 1 116 . ALA . 16780 1 117 . THR . 16780 1 118 . GLY . 16780 1 119 . ALA . 16780 1 120 . PRO . 16780 1 121 . VAL . 16780 1 122 . LEU . 16780 1 123 . LYS . 16780 1 124 . GLY . 16780 1 125 . ALA . 16780 1 126 . LEU . 16780 1 127 . ALA . 16780 1 128 . ALA . 16780 1 129 . PHE . 16780 1 130 . ASP . 16780 1 131 . CYS . 16780 1 132 . ARG . 16780 1 133 . VAL . 16780 1 134 . VAL . 16780 1 135 . SER . 16780 1 136 . VAL . 16780 1 137 . GLN . 16780 1 138 . ASP . 16780 1 139 . HIS . 16780 1 140 . SER . 16780 1 141 . THR . 16780 1 142 . HIS . 16780 1 143 . HIS . 16780 1 144 . VAL . 16780 1 145 . LEU . 16780 1 146 . PHE . 16780 1 147 . GLY . 16780 1 148 . GLU . 16780 1 149 . VAL . 16780 1 150 . VAL . 16780 1 151 . GLY . 16780 1 152 . LEU . 16780 1 153 . SER . 16780 1 154 . SER . 16780 1 155 . HIS . 16780 1 156 . ALA . 16780 1 157 . GLU . 16780 1 158 . GLU . 16780 1 159 . GLU . 16780 1 160 . ALA . 16780 1 161 . LEU . 16780 1 162 . ILE . 16780 1 163 . TYR . 16780 1 164 . LEU . 16780 1 165 . ASN . 16780 1 166 . ARG . 16780 1 167 . ARG . 16780 1 168 . TYR . 16780 1 169 . HIS . 16780 1 170 . LYS . 16780 1 171 . LEU . 16780 1 172 . GLU . 16780 1 173 . LEU . 16780 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 16780 1 . GLN 2 2 16780 1 . THR 3 3 16780 1 . VAL 4 4 16780 1 . ASN 5 5 16780 1 . ASN 6 6 16780 1 . ILE 7 7 16780 1 . ILE 8 8 16780 1 . SER 9 9 16780 1 . SER 10 10 16780 1 . VAL 11 11 16780 1 . SER 12 12 16780 1 . THR 13 13 16780 1 . VAL 14 14 16780 1 . GLU 15 15 16780 1 . SER 16 16 16780 1 . LYS 17 17 16780 1 . ALA 18 18 16780 1 . TYR 19 19 16780 1 . ARG 20 20 16780 1 . ASP 21 21 16780 1 . ALA 22 22 16780 1 . MET 23 23 16780 1 . SER 24 24 16780 1 . HIS 25 25 16780 1 . TYR 26 26 16780 1 . ALA 27 27 16780 1 . GLY 28 28 16780 1 . ALA 29 29 16780 1 . VAL 30 30 16780 1 . GLN 31 31 16780 1 . ILE 32 32 16780 1 . VAL 33 33 16780 1 . THR 34 34 16780 1 . THR 35 35 16780 1 . ALA 36 36 16780 1 . GLY 37 37 16780 1 . ALA 38 38 16780 1 . ALA 39 39 16780 1 . GLY 40 40 16780 1 . ARG 41 41 16780 1 . ARG 42 42 16780 1 . GLY 43 43 16780 1 . LEU 44 44 16780 1 . THR 45 45 16780 1 . LEU 46 46 16780 1 . THR 47 47 16780 1 . ALA 48 48 16780 1 . ALA 49 49 16780 1 . CYS 50 50 16780 1 . SER 51 51 16780 1 . VAL 52 52 16780 1 . SER 53 53 16780 1 . ASP 54 54 16780 1 . ASN 55 55 16780 1 . PRO 56 56 16780 1 . PRO 57 57 16780 1 . THR 58 58 16780 1 . ILE 59 59 16780 1 . LEU 60 60 16780 1 . ILE 61 61 16780 1 . CYS 62 62 16780 1 . LEU 63 63 16780 1 . GLN 64 64 16780 1 . LYS 65 65 16780 1 . ILE 66 66 16780 1 . HIS 67 67 16780 1 . GLU 68 68 16780 1 . GLU 69 69 16780 1 . ASN 70 70 16780 1 . ARG 71 71 16780 1 . ILE 72 72 16780 1 . PHE 73 73 16780 1 . ILE 74 74 16780 1 . GLU 75 75 16780 1 . ASN 76 76 16780 1 . GLY 77 77 16780 1 . VAL 78 78 16780 1 . PHE 79 79 16780 1 . ALA 80 80 16780 1 . ILE 81 81 16780 1 . ASN 82 82 16780 1 . THR 83 83 16780 1 . LEU 84 84 16780 1 . ALA 85 85 16780 1 . GLY 86 86 16780 1 . PRO 87 87 16780 1 . HIS 88 88 16780 1 . GLN 89 89 16780 1 . GLN 90 90 16780 1 . LEU 91 91 16780 1 . ALA 92 92 16780 1 . ASP 93 93 16780 1 . ALA 94 94 16780 1 . PHE 95 95 16780 1 . SER 96 96 16780 1 . GLY 97 97 16780 1 . ARG 98 98 16780 1 . ILE 99 99 16780 1 . GLY 100 100 16780 1 . LEU 101 101 16780 1 . THR 102 102 16780 1 . GLN 103 103 16780 1 . ASP 104 104 16780 1 . GLU 105 105 16780 1 . ARG 106 106 16780 1 . PHE 107 107 16780 1 . GLU 108 108 16780 1 . LEU 109 109 16780 1 . ALA 110 110 16780 1 . ALA 111 111 16780 1 . TRP 112 112 16780 1 . GLU 113 113 16780 1 . ILE 114 114 16780 1 . LEU 115 115 16780 1 . ALA 116 116 16780 1 . THR 117 117 16780 1 . GLY 118 118 16780 1 . ALA 119 119 16780 1 . PRO 120 120 16780 1 . VAL 121 121 16780 1 . LEU 122 122 16780 1 . LYS 123 123 16780 1 . GLY 124 124 16780 1 . ALA 125 125 16780 1 . LEU 126 126 16780 1 . ALA 127 127 16780 1 . ALA 128 128 16780 1 . PHE 129 129 16780 1 . ASP 130 130 16780 1 . CYS 131 131 16780 1 . ARG 132 132 16780 1 . VAL 133 133 16780 1 . VAL 134 134 16780 1 . SER 135 135 16780 1 . VAL 136 136 16780 1 . GLN 137 137 16780 1 . ASP 138 138 16780 1 . HIS 139 139 16780 1 . SER 140 140 16780 1 . THR 141 141 16780 1 . HIS 142 142 16780 1 . HIS 143 143 16780 1 . VAL 144 144 16780 1 . LEU 145 145 16780 1 . PHE 146 146 16780 1 . GLY 147 147 16780 1 . GLU 148 148 16780 1 . VAL 149 149 16780 1 . VAL 150 150 16780 1 . GLY 151 151 16780 1 . LEU 152 152 16780 1 . SER 153 153 16780 1 . SER 154 154 16780 1 . HIS 155 155 16780 1 . ALA 156 156 16780 1 . GLU 157 157 16780 1 . GLU 158 158 16780 1 . GLU 159 159 16780 1 . ALA 160 160 16780 1 . LEU 161 161 16780 1 . ILE 162 162 16780 1 . TYR 163 163 16780 1 . LEU 164 164 16780 1 . ASN 165 165 16780 1 . ARG 166 166 16780 1 . ARG 167 167 16780 1 . TYR 168 168 16780 1 . HIS 169 169 16780 1 . LYS 170 170 16780 1 . LEU 171 171 16780 1 . GLU 172 172 16780 1 . LEU 173 173 16780 1 stop_ save_ save_FAD _Entity.Sf_category entity _Entity.Sf_framecode FAD _Entity.Entry_ID 16780 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FAD _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID FAD _Entity.Nonpolymer_comp_label $chem_comp_FAD _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . FAD . 16780 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16780 _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 $CobR . 29459 organism . 'Brucella melitensis' 'Brucella melitensis' . . Bacteria . Brucella melitensis . . . . . . . . . . . Bmei0709 . 16780 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 16780 _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 $CobR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-14b . . . 16780 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FAD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FAD _Chem_comp.Entry_ID 16780 _Chem_comp.ID FAD _Chem_comp.Provenance PDB _Chem_comp.Name 'FLAVIN-ADENINE DINUCLEOTIDE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FAD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FAD _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C27 H33 N9 O15 P2' _Chem_comp.Formula_weight 785.550 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1B4V _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 2 13:11:59 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C ; SMILES_CANONICAL CACTVS 3.341 16780 FAD Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C SMILES CACTVS 3.341 16780 FAD Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 16780 FAD ; Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16780 FAD ; InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 ; InChI InChI 1.03 16780 FAD O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C SMILES ACDLabs 10.04 16780 FAD VWWQXMAJTJZDQX-UYBVJOGSSA-N InChIKey InChI 1.03 16780 FAD stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) ; 'SYSTEMATIC NAME' ACDLabs 10.04 16780 FAD ; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16780 FAD stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PA . PA . . P . . R 0 . . . . no no . . . . 21.838 . 0.805 . 23.170 . -1.648 -0.629 -3.229 1 . 16780 FAD O1A . O1A . . O . . N 0 . . . . no no . . . . 21.303 . -0.519 . 22.722 . -3.035 -1.088 -2.992 2 . 16780 FAD O2A . O2A . . O . . N 0 . . . . no no . . . . 21.242 . 1.938 . 22.745 . -0.678 -1.906 -3.378 3 . 16780 FAD O5B . O5B . . O . . N 0 . . . . no no . . . . 21.519 . 0.682 . 24.644 . -1.595 0.245 -4.580 4 . 16780 FAD C5B . C5B . . C . . N 0 . . . . no no . . . . 21.897 . 1.643 . 25.685 . -2.036 -0.605 -5.640 5 . 16780 FAD C4B . C4B . . C . . R 0 . . . . no no . . . . 20.997 . 1.330 . 26.945 . -2.009 0.169 -6.959 6 . 16780 FAD O4B . O4B . . O . . N 0 . . . . no no . . . . 21.460 . 2.224 . 28.053 . -0.665 0.583 -7.256 7 . 16780 FAD C3B . C3B . . C . . S 0 . . . . no no . . . . 19.460 . 1.622 . 26.806 . -2.476 -0.741 -8.111 8 . 16780 FAD O3B . O3B . . O . . N 0 . . . . no no . . . . 18.671 . 0.579 . 27.290 . -3.639 -0.203 -8.744 9 . 16780 FAD C2B . C2B . . C . . R 0 . . . . no no . . . . 19.298 . 2.973 . 27.574 . -1.277 -0.748 -9.095 10 . 16780 FAD O2B . O2B . . O . . N 0 . . . . no no . . . . 18.004 . 3.122 . 28.103 . -1.728 -0.672 -10.449 11 . 16780 FAD C1B . C1B . . C . . R 0 . . . . no no . . . . 20.276 . 2.783 . 28.699 . -0.518 0.541 -8.692 12 . 16780 FAD N9A . N9A . . N . . N 0 . . . . yes no . . . . 20.801 . 4.020 . 29.267 . 0.895 0.449 -9.063 13 . 16780 FAD C8A . C8A . . C . . N 0 . . . . yes no . . . . 21.154 . 5.153 . 28.575 . 1.889 -0.118 -8.322 14 . 16780 FAD N7A . N7A . . N . . N 0 . . . . yes no . . . . 21.668 . 6.097 . 29.360 . 3.023 -0.024 -8.953 15 . 16780 FAD C5A . C5A . . C . . N 0 . . . . yes no . . . . 21.563 . 5.585 . 30.631 . 2.830 0.606 -10.136 16 . 16780 FAD C6A . C6A . . C . . N 0 . . . . yes no . . . . 21.927 . 6.147 . 31.932 . 3.663 0.979 -11.205 17 . 16780 FAD N6A . N6A . . N . . N 0 . . . . no no . . . . 22.352 . 7.373 . 32.098 . 5.018 0.698 -11.178 18 . 16780 FAD N1A . N1A . . N . . N 0 . . . . yes no . . . . 21.585 . 5.362 . 32.997 . 3.119 1.607 -12.242 19 . 16780 FAD C2A . C2A . . C . . N 0 . . . . yes no . . . . 21.028 . 4.127 . 32.847 . 1.827 1.878 -12.277 20 . 16780 FAD N3A . N3A . . N . . N 0 . . . . yes no . . . . 20.758 . 3.492 . 31.695 . 1.010 1.549 -11.299 21 . 16780 FAD C4A . C4A . . C . . N 0 . . . . yes no . . . . 21.094 . 4.244 . 30.607 . 1.462 0.914 -10.223 22 . 16780 FAD N1 . N1 . . N . . N 0 . . . . no no . . . . 21.113 . -2.231 . 14.334 . -1.933 0.360 8.321 23 . 16780 FAD C2 . C2 . . C . . N 0 . . . . no no . . . . 21.370 . -3.317 . 13.619 . -2.802 1.033 9.070 24 . 16780 FAD O2 . O2 . . O . . N 0 . . . . no no . . . . 22.472 . -3.795 . 13.558 . -3.970 1.043 8.721 25 . 16780 FAD N3 . N3 . . N . . N 0 . . . . no no . . . . 20.335 . -4.062 . 12.992 . -2.474 1.701 10.185 26 . 16780 FAD C4 . C4 . . C . . N 0 . . . . no no . . . . 19.064 . -3.545 . 12.870 . -1.197 1.734 10.634 27 . 16780 FAD O4 . O4 . . O . . N 0 . . . . no no . . . . 18.201 . -4.199 . 12.324 . -0.897 2.340 11.644 28 . 16780 FAD C4X . C4X . . C . . N 0 . . . . no no . . . . 18.842 . -2.220 . 13.431 . -0.184 1.003 9.842 29 . 16780 FAD N5 . N5 . . N . . N 0 . . . . no no . . . . 17.621 . -1.643 . 13.324 . 1.078 0.968 10.185 30 . 16780 FAD C5X . C5X . . C . . N 0 . . . . yes no . . . . 17.401 . -0.507 . 14.054 . 1.969 0.295 9.446 31 . 16780 FAD C6 . C6 . . C . . N 0 . . . . yes no . . . . 16.092 . 0.030 . 14.034 . 3.324 0.270 9.833 32 . 16780 FAD C7 . C7 . . C . . N 0 . . . . yes no . . . . 15.729 . 1.049 . 14.879 . 4.232 -0.412 9.082 33 . 16780 FAD C7M . C7M . . C . . N 0 . . . . no no . . . . 14.319 . 1.587 . 14.859 . 5.679 -0.434 9.502 34 . 16780 FAD C8 . C8 . . C . . N 0 . . . . yes no . . . . 16.666 . 1.547 . 15.852 . 3.841 -1.085 7.930 35 . 16780 FAD C8M . C8M . . C . . N 0 . . . . no no . . . . 16.334 . 2.718 . 16.739 . 4.866 -1.832 7.116 36 . 16780 FAD C9 . C9 . . C . . N 0 . . . . yes no . . . . 17.942 . 0.981 . 15.928 . 2.523 -1.082 7.529 37 . 16780 FAD C9A . C9A . . C . . N 0 . . . . yes no . . . . 18.331 . 0.020 . 14.992 . 1.572 -0.393 8.278 38 . 16780 FAD N10 . N10 . . N . . N 0 . . . . no no . . . . 19.633 . -0.566 . 14.994 . 0.253 -0.382 7.877 39 . 16780 FAD C10 . C10 . . C . . N 0 . . . . no no . . . . 19.892 . -1.653 . 14.271 . -0.649 0.301 8.634 40 . 16780 FAD C1' . C1' . . C . . N 0 . . . . no no . . . . 20.685 . 0.069 . 15.813 . -0.168 -1.093 6.668 41 . 16780 FAD C2' . C2' . . C . . S 0 . . . . no no . . . . 21.054 . -0.797 . 17.045 . -0.070 -0.153 5.464 42 . 16780 FAD O2' . O2' . . O . . N 0 . . . . no no . . . . 19.858 . -1.073 . 17.768 . -0.919 0.977 5.673 43 . 16780 FAD C3' . C3' . . C . . S 0 . . . . no no . . . . 21.986 . 0.046 . 17.903 . -0.511 -0.895 4.201 44 . 16780 FAD O3' . O3' . . O . . N 0 . . . . no no . . . . 23.172 . 0.294 . 17.145 . 0.337 -2.026 3.992 45 . 16780 FAD C4' . C4' . . C . . R 0 . . . . no no . . . . 22.378 . -0.732 . 19.167 . -0.413 0.044 2.997 46 . 16780 FAD O4' . O4' . . O . . N 0 . . . . no no . . . . 21.231 . -1.036 . 19.962 . -1.262 1.174 3.206 47 . 16780 FAD C5' . C5' . . C . . N 0 . . . . no no . . . . 23.375 . 0.117 . 19.918 . -0.854 -0.697 1.734 48 . 16780 FAD O5' . O5' . . O . . N 0 . . . . no no . . . . 23.884 . -0.652 . 21.183 . -0.763 0.179 0.610 49 . 16780 FAD P . P . . P . . R 0 . . . . no no . . . . 24.507 . 0.103 . 22.345 . -1.239 -0.662 -0.677 50 . 16780 FAD O1P . O1P . . O . . N 0 . . . . no no . . . . 24.982 . -0.991 . 23.309 . -0.354 -1.835 -0.853 51 . 16780 FAD O2P . O2P . . O . . N 0 . . . . no no . . . . 25.437 . 1.054 . 21.950 . -2.754 -1.160 -0.462 52 . 16780 FAD O3P . O3P . . O . . N 0 . . . . no no . . . . 23.473 . 0.866 . 23.032 . -1.161 0.270 -1.987 53 . 16780 FAD HOA2 . HOA2 . . H . . N 0 . . . . no no . . . . 21.581 . 2.778 . 23.029 . 0.212 -1.564 -3.531 54 . 16780 FAD H51A . H51A . . H . . N 0 . . . . no no . . . . 22.988 . 1.637 . 25.912 . -1.374 -1.468 -5.712 55 . 16780 FAD H52A . H52A . . H . . N 0 . . . . no no . . . . 21.828 . 2.704 . 25.349 . -3.052 -0.942 -5.437 56 . 16780 FAD H4B . H4B . . H . . N 0 . . . . no no . . . . 21.108 . 0.232 . 27.108 . -2.659 1.041 -6.890 57 . 16780 FAD H3B . H3B . . H . . N 0 . . . . no no . . . . 19.108 . 1.700 . 25.750 . -2.674 -1.748 -7.744 58 . 16780 FAD HO3A . HO3A . . H . . N 0 . . . . no no . . . . 17.741 . 0.755 . 27.205 . -3.845 -0.782 -9.490 59 . 16780 FAD H2B . H2B . . H . . N 0 . . . . no no . . . . 19.466 . 3.869 . 26.932 . -0.653 -1.630 -8.944 60 . 16780 FAD HO2A . HO2A . . H . . N 0 . . . . no no . . . . 17.905 . 3.943 . 28.570 . -2.190 -1.501 -10.636 61 . 16780 FAD H1B . H1B . . H . . N 0 . . . . no no . . . . 19.760 . 2.196 . 29.494 . -0.978 1.416 -9.150 62 . 16780 FAD H8A . H8A . . H . . N 0 . . . . no no . . . . 21.035 . 5.292 . 27.487 . 1.754 -0.577 -7.354 63 . 16780 FAD H61A . H61A . . H . . N 0 . . . . no no . . . . 22.605 . 7.764 . 33.004 . 5.582 0.960 -11.922 64 . 16780 FAD H62A . H62A . . H . . N 0 . . . . no no . . . . 21.653 . 7.992 . 31.686 . 5.403 0.239 -10.415 65 . 16780 FAD H2A . H2A . . H . . N 0 . . . . no no . . . . 20.764 . 3.576 . 33.766 . 1.427 2.391 -13.139 66 . 16780 FAD HN3 . HN3 . . H . . N 0 . . . . no no . . . . 20.509 . -4.995 . 12.618 . -3.164 2.169 10.679 67 . 16780 FAD H6 . H6 . . H . . N 0 . . . . no no . . . . 15.330 . -0.358 . 13.337 . 3.641 0.792 10.723 68 . 16780 FAD HM71 . HM71 . . H . . N 0 . . . . no no . . . . 14.024 . 2.414 . 15.545 . 5.853 -1.285 10.162 69 . 16780 FAD HM72 . HM72 . . H . . N 0 . . . . no no . . . . 14.074 . 1.892 . 13.815 . 6.313 -0.523 8.620 70 . 16780 FAD HM73 . HM73 . . H . . N 0 . . . . no no . . . . 13.616 . 0.735 . 15.013 . 5.919 0.488 10.030 71 . 16780 FAD HM81 . HM81 . . H . . N 0 . . . . no no . . . . 17.059 . 3.103 . 17.492 . 5.285 -1.167 6.361 72 . 16780 FAD HM82 . HM82 . . H . . N 0 . . . . no no . . . . 16.034 . 3.569 . 16.084 . 5.662 -2.185 7.772 73 . 16780 FAD HM83 . HM83 . . H . . N 0 . . . . no no . . . . 15.380 . 2.487 . 17.268 . 4.393 -2.684 6.628 74 . 16780 FAD H9 . H9 . . H . . N 0 . . . . no no . . . . 18.639 . 1.291 . 16.723 . 2.228 -1.609 6.634 75 . 16780 FAD H1'1 . H1'1 . . H . . N 0 . . . . no no . . . . 21.585 . 0.310 . 15.201 . 0.478 -1.955 6.508 76 . 16780 FAD H1'2 . H1'2 . . H . . N 0 . . . . no no . . . . 20.396 . 1.103 . 16.114 . -1.198 -1.428 6.784 77 . 16780 FAD H2' . H2' . . H . . N 0 . . . . no no . . . . 21.540 . -1.757 . 16.755 . 0.959 0.182 5.348 78 . 16780 FAD HO2' . HO2' . . H . . N 0 . . . . no no . . . . 20.084 . -1.603 . 18.522 . -1.819 0.637 5.771 79 . 16780 FAD H3' . H3' . . H . . N 0 . . . . no no . . . . 21.479 . 0.996 . 18.193 . -1.541 -1.231 4.317 80 . 16780 FAD HO3' . HO3' . . H . . N 0 . . . . no no . . . . 23.753 . 0.820 . 17.680 . 1.237 -1.686 3.894 81 . 16780 FAD H4' . H4' . . H . . N 0 . . . . no no . . . . 22.834 . -1.714 . 18.902 . 0.616 0.379 2.881 82 . 16780 FAD HO4' . HO4' . . H . . N 0 . . . . no no . . . . 21.473 . -1.517 . 20.744 . -2.162 0.834 3.304 83 . 16780 FAD H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 24.215 . 0.451 . 19.265 . -0.207 -1.560 1.575 84 . 16780 FAD H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 22.960 . 1.119 . 20.176 . -1.884 -1.033 1.850 85 . 16780 FAD HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 25.826 . 1.526 . 22.676 . -3.296 -0.367 -0.351 86 . 16780 FAD stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PA O1A no N 1 . 16780 FAD 2 . SING PA O2A no N 2 . 16780 FAD 3 . SING PA O5B no N 3 . 16780 FAD 4 . SING PA O3P no N 4 . 16780 FAD 5 . SING O2A HOA2 no N 5 . 16780 FAD 6 . SING O5B C5B no N 6 . 16780 FAD 7 . SING C5B C4B no N 7 . 16780 FAD 8 . SING C5B H51A no N 8 . 16780 FAD 9 . SING C5B H52A no N 9 . 16780 FAD 10 . SING C4B O4B no N 10 . 16780 FAD 11 . SING C4B C3B no N 11 . 16780 FAD 12 . SING C4B H4B no N 12 . 16780 FAD 13 . SING O4B C1B no N 13 . 16780 FAD 14 . SING C3B O3B no N 14 . 16780 FAD 15 . SING C3B C2B no N 15 . 16780 FAD 16 . SING C3B H3B no N 16 . 16780 FAD 17 . SING O3B HO3A no N 17 . 16780 FAD 18 . SING C2B O2B no N 18 . 16780 FAD 19 . SING C2B C1B no N 19 . 16780 FAD 20 . SING C2B H2B no N 20 . 16780 FAD 21 . SING O2B HO2A no N 21 . 16780 FAD 22 . SING C1B N9A no N 22 . 16780 FAD 23 . SING C1B H1B no N 23 . 16780 FAD 24 . SING N9A C8A yes N 24 . 16780 FAD 25 . SING N9A C4A yes N 25 . 16780 FAD 26 . DOUB C8A N7A yes N 26 . 16780 FAD 27 . SING C8A H8A no N 27 . 16780 FAD 28 . SING N7A C5A yes N 28 . 16780 FAD 29 . SING C5A C6A yes N 29 . 16780 FAD 30 . DOUB C5A C4A yes N 30 . 16780 FAD 31 . SING C6A N6A no N 31 . 16780 FAD 32 . DOUB C6A N1A yes N 32 . 16780 FAD 33 . SING N6A H61A no N 33 . 16780 FAD 34 . SING N6A H62A no N 34 . 16780 FAD 35 . SING N1A C2A yes N 35 . 16780 FAD 36 . DOUB C2A N3A yes N 36 . 16780 FAD 37 . SING C2A H2A no N 37 . 16780 FAD 38 . SING N3A C4A yes N 38 . 16780 FAD 39 . SING N1 C2 no N 39 . 16780 FAD 40 . DOUB N1 C10 no N 40 . 16780 FAD 41 . DOUB C2 O2 no N 41 . 16780 FAD 42 . SING C2 N3 no N 42 . 16780 FAD 43 . SING N3 C4 no N 43 . 16780 FAD 44 . SING N3 HN3 no N 44 . 16780 FAD 45 . DOUB C4 O4 no N 45 . 16780 FAD 46 . SING C4 C4X no N 46 . 16780 FAD 47 . DOUB C4X N5 no N 47 . 16780 FAD 48 . SING C4X C10 no N 48 . 16780 FAD 49 . SING N5 C5X no N 49 . 16780 FAD 50 . DOUB C5X C6 yes N 50 . 16780 FAD 51 . SING C5X C9A yes N 51 . 16780 FAD 52 . SING C6 C7 yes N 52 . 16780 FAD 53 . SING C6 H6 no N 53 . 16780 FAD 54 . SING C7 C7M no N 54 . 16780 FAD 55 . DOUB C7 C8 yes N 55 . 16780 FAD 56 . SING C7M HM71 no N 56 . 16780 FAD 57 . SING C7M HM72 no N 57 . 16780 FAD 58 . SING C7M HM73 no N 58 . 16780 FAD 59 . SING C8 C8M no N 59 . 16780 FAD 60 . SING C8 C9 yes N 60 . 16780 FAD 61 . SING C8M HM81 no N 61 . 16780 FAD 62 . SING C8M HM82 no N 62 . 16780 FAD 63 . SING C8M HM83 no N 63 . 16780 FAD 64 . DOUB C9 C9A yes N 64 . 16780 FAD 65 . SING C9 H9 no N 65 . 16780 FAD 66 . SING C9A N10 no N 66 . 16780 FAD 67 . SING N10 C10 no N 67 . 16780 FAD 68 . SING N10 C1' no N 68 . 16780 FAD 69 . SING C1' C2' no N 69 . 16780 FAD 70 . SING C1' H1'1 no N 70 . 16780 FAD 71 . SING C1' H1'2 no N 71 . 16780 FAD 72 . SING C2' O2' no N 72 . 16780 FAD 73 . SING C2' C3' no N 73 . 16780 FAD 74 . SING C2' H2' no N 74 . 16780 FAD 75 . SING O2' HO2' no N 75 . 16780 FAD 76 . SING C3' O3' no N 76 . 16780 FAD 77 . SING C3' C4' no N 77 . 16780 FAD 78 . SING C3' H3' no N 78 . 16780 FAD 79 . SING O3' HO3' no N 79 . 16780 FAD 80 . SING C4' O4' no N 80 . 16780 FAD 81 . SING C4' C5' no N 81 . 16780 FAD 82 . SING C4' H4' no N 82 . 16780 FAD 83 . SING O4' HO4' no N 83 . 16780 FAD 84 . SING C5' O5' no N 84 . 16780 FAD 85 . SING C5' H5'1 no N 85 . 16780 FAD 86 . SING C5' H5'2 no N 86 . 16780 FAD 87 . SING O5' P no N 87 . 16780 FAD 88 . DOUB P O1P no N 88 . 16780 FAD 89 . SING P O2P no N 89 . 16780 FAD 90 . SING P O3P no N 90 . 16780 FAD 91 . SING O2P HOP2 no N 91 . 16780 FAD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16780 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CobR '[U-99% 13C; U-99% 15N]' . . 1 $CobR . . 1 . . mM . . . . 16780 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16780 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16780 1 4 FAD 'natural abundance' . . 2 $FAD . . 1.2 . . mM . . . . 16780 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16780 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16780 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 16780 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 100 . mM 16780 1 pH 6.5 . pH 16780 1 pressure 1 . atm 16780 1 temperature 333 . K 16780 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 16780 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16780 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 16780 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16780 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16780 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 16780 2 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 16780 _Software.ID 3 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 16780 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 16780 3 . 'data analysis' 16780 3 . 'peak picking' 16780 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16780 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16780 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 16780 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 16780 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16780 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16780 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16780 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16780 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16780 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 16780 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 16780 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 16780 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16780 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16780 1 2 '3D CBCA(CO)NH' . . . 16780 1 3 '3D HNCO' . . . 16780 1 4 '3D HNCACB' . . . 16780 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLN C C 13 175.93265 0 . 1 . . . . . 2 Gln C . 16780 1 2 . 1 1 3 3 THR H H 1 7.95281 0.00432 . 1 . . . . . 3 Thr H . 16780 1 3 . 1 1 3 3 THR C C 13 174.40301 0 . 1 . . . . . 3 Thr C . 16780 1 4 . 1 1 3 3 THR CA C 13 61.75094 0 . 1 . . . . . 3 Thr CA . 16780 1 5 . 1 1 3 3 THR CB C 13 69.78416 0.06166 . 1 . . . . . 3 Thr CB . 16780 1 6 . 1 1 3 3 THR N N 15 115.48575 0.04851 . 1 . . . . . 3 Thr N . 16780 1 7 . 1 1 4 4 VAL H H 1 7.89329 0.00914 . 1 . . . . . 4 Val H . 16780 1 8 . 1 1 4 4 VAL HA H 1 4.64390 0 . 1 . . . . . 4 Val HA . 16780 1 9 . 1 1 4 4 VAL C C 13 174.90155 0 . 1 . . . . . 4 Val C . 16780 1 10 . 1 1 4 4 VAL CA C 13 62.24386 0.05539 . 1 . . . . . 4 Val CA . 16780 1 11 . 1 1 4 4 VAL CB C 13 32.94473 0.00725 . 1 . . . . . 4 Val CB . 16780 1 12 . 1 1 4 4 VAL N N 15 121.58031 0.01941 . 1 . . . . . 4 Val N . 16780 1 13 . 1 1 5 5 ASN H H 1 7.76616 0.00671 . 1 . . . . . 5 Asn H . 16780 1 14 . 1 1 5 5 ASN CA C 13 54.86545 0 . 1 . . . . . 5 Asn CA . 16780 1 15 . 1 1 5 5 ASN CB C 13 40.80533 0 . 1 . . . . . 5 Asn CB . 16780 1 16 . 1 1 5 5 ASN N N 15 127.12711 0.00702 . 1 . . . . . 5 Asn N . 16780 1 17 . 1 1 6 6 ASN H H 1 6.54108 0.00326 . 1 . . . . . 6 Asn H . 16780 1 18 . 1 1 6 6 ASN C C 13 175.13614 0 . 1 . . . . . 6 Asn C . 16780 1 19 . 1 1 6 6 ASN CA C 13 53.63949 0.04252 . 1 . . . . . 6 Asn CA . 16780 1 20 . 1 1 6 6 ASN CB C 13 39.05886 0.00140 . 1 . . . . . 6 Asn CB . 16780 1 21 . 1 1 6 6 ASN N N 15 111.19602 0.09355 . 1 . . . . . 6 Asn N . 16780 1 22 . 1 1 7 7 ILE H H 1 7.86991 0.00610 . 1 . . . . . 7 Ile H . 16780 1 23 . 1 1 7 7 ILE C C 13 176.69296 0 . 1 . . . . . 7 Ile C . 16780 1 24 . 1 1 7 7 ILE CA C 13 61.52847 0.05115 . 1 . . . . . 7 Ile CA . 16780 1 25 . 1 1 7 7 ILE CB C 13 38.88493 0 . 1 . . . . . 7 Ile CB . 16780 1 26 . 1 1 7 7 ILE N N 15 120.47170 0.05046 . 1 . . . . . 7 Ile N . 16780 1 27 . 1 1 8 8 ILE H H 1 8.00503 0.00509 . 1 . . . . . 8 Ile H . 16780 1 28 . 1 1 8 8 ILE CA C 13 61.14003 0 . 1 . . . . . 8 Ile CA . 16780 1 29 . 1 1 8 8 ILE CB C 13 38.80747 0 . 1 . . . . . 8 Ile CB . 16780 1 30 . 1 1 8 8 ILE N N 15 123.82744 0.03305 . 1 . . . . . 8 Ile N . 16780 1 31 . 1 1 9 9 SER H H 1 8.02244 0.00415 . 1 . . . . . 9 Ser H . 16780 1 32 . 1 1 9 9 SER N N 15 118.38249 0.00683 . 1 . . . . . 9 Ser N . 16780 1 33 . 1 1 10 10 SER H H 1 7.99014 0.00196 . 1 . . . . . 10 Ser H . 16780 1 34 . 1 1 10 10 SER C C 13 172.30432 0 . 1 . . . . . 10 Ser C . 16780 1 35 . 1 1 10 10 SER CA C 13 58.35405 0.03242 . 1 . . . . . 10 Ser CA . 16780 1 36 . 1 1 10 10 SER CB C 13 64.08675 0.08107 . 1 . . . . . 10 Ser CB . 16780 1 37 . 1 1 10 10 SER N N 15 116.42093 0.00141 . 1 . . . . . 10 Ser N . 16780 1 38 . 1 1 11 11 VAL H H 1 7.64476 0.02942 . 1 . . . . . 11 Val H . 16780 1 39 . 1 1 11 11 VAL C C 13 175.63383 0 . 1 . . . . . 11 Val C . 16780 1 40 . 1 1 11 11 VAL CA C 13 61.84504 0.09416 . 1 . . . . . 11 Val CA . 16780 1 41 . 1 1 11 11 VAL CB C 13 32.89523 0.02382 . 1 . . . . . 11 Val CB . 16780 1 42 . 1 1 11 11 VAL N N 15 119.62483 0.02767 . 1 . . . . . 11 Val N . 16780 1 43 . 1 1 12 12 SER H H 1 8.15542 0.00747 . 1 . . . . . 12 Ser H . 16780 1 44 . 1 1 12 12 SER C C 13 174.36234 0 . 1 . . . . . 12 Ser C . 16780 1 45 . 1 1 12 12 SER CA C 13 57.87578 0.03454 . 1 . . . . . 12 Ser CA . 16780 1 46 . 1 1 12 12 SER CB C 13 64.15657 0.05833 . 1 . . . . . 12 Ser CB . 16780 1 47 . 1 1 12 12 SER N N 15 118.89601 0.00592 . 1 . . . . . 12 Ser N . 16780 1 48 . 1 1 13 13 THR H H 1 7.73832 0.00634 . 1 . . . . . 13 Thr H . 16780 1 49 . 1 1 13 13 THR CA C 13 61.47383 0 . 1 . . . . . 13 Thr CA . 16780 1 50 . 1 1 13 13 THR CB C 13 70.23425 0 . 1 . . . . . 13 Thr CB . 16780 1 51 . 1 1 13 13 THR N N 15 112.75673 0.02877 . 1 . . . . . 13 Thr N . 16780 1 52 . 1 1 14 14 VAL CB C 13 38.31531 0 . 1 . . . . . 14 Val CB . 16780 1 53 . 1 1 16 16 SER C C 13 176.14336 0 . 1 . . . . . 16 Ser C . 16780 1 54 . 1 1 16 16 SER CB C 13 63.53583 0 . 1 . . . . . 16 Ser CB . 16780 1 55 . 1 1 17 17 LYS H H 1 8.42621 0.00703 . 1 . . . . . 17 Lys H . 16780 1 56 . 1 1 17 17 LYS C C 13 177.99610 0 . 1 . . . . . 17 Lys C . 16780 1 57 . 1 1 17 17 LYS CA C 13 60.00241 0.02071 . 1 . . . . . 17 Lys CA . 16780 1 58 . 1 1 17 17 LYS CB C 13 31.71487 0.04057 . 1 . . . . . 17 Lys CB . 16780 1 59 . 1 1 17 17 LYS N N 15 120.11276 0.03782 . 1 . . . . . 17 Lys N . 16780 1 60 . 1 1 18 18 ALA H H 1 6.87331 0.00600 . 1 . . . . . 18 Ala H . 16780 1 61 . 1 1 18 18 ALA HA H 1 4.03065 0 . 1 . . . . . 18 Ala HA . 16780 1 62 . 1 1 18 18 ALA C C 13 180.34124 0 . 1 . . . . . 18 Ala C . 16780 1 63 . 1 1 18 18 ALA CA C 13 54.80078 0.01622 . 1 . . . . . 18 Ala CA . 16780 1 64 . 1 1 18 18 ALA CB C 13 18.12779 0.05996 . 1 . . . . . 18 Ala CB . 16780 1 65 . 1 1 18 18 ALA N N 15 121.09287 0.03173 . 1 . . . . . 18 Ala N . 16780 1 66 . 1 1 19 19 TYR H H 1 7.91289 0.00670 . 1 . . . . . 19 Tyr H . 16780 1 67 . 1 1 19 19 TYR HA H 1 4.11461 0 . 1 . . . . . 19 Tyr HA . 16780 1 68 . 1 1 19 19 TYR CA C 13 61.18065 0 . 1 . . . . . 19 Tyr CA . 16780 1 69 . 1 1 19 19 TYR CB C 13 38.31531 0 . 1 . . . . . 19 Tyr CB . 16780 1 70 . 1 1 19 19 TYR N N 15 118.81394 0.02823 . 1 . . . . . 19 Tyr N . 16780 1 71 . 1 1 20 20 ARG C C 13 178.44397 0 . 1 . . . . . 20 Arg C . 16780 1 72 . 1 1 20 20 ARG CA C 13 60.76037 0 . 1 . . . . . 20 Arg CA . 16780 1 73 . 1 1 20 20 ARG CB C 13 29.60760 3.33136e-04 . 1 . . . . . 20 Arg CB . 16780 1 74 . 1 1 21 21 ASP H H 1 8.14963 0.00772 . 1 . . . . . 21 Asp H . 16780 1 75 . 1 1 21 21 ASP C C 13 180.32535 0 . 1 . . . . . 21 Asp C . 16780 1 76 . 1 1 21 21 ASP CA C 13 58.01245 0.07229 . 1 . . . . . 21 Asp CA . 16780 1 77 . 1 1 21 21 ASP CB C 13 39.69352 0.09361 . 1 . . . . . 21 Asp CB . 16780 1 78 . 1 1 21 21 ASP N N 15 118.37321 0.03788 . 1 . . . . . 21 Asp N . 16780 1 79 . 1 1 22 22 ALA H H 1 7.79525 0.00944 . 1 . . . . . 22 Ala H . 16780 1 80 . 1 1 22 22 ALA HA H 1 3.85309 0 . 1 . . . . . 22 Ala HA . 16780 1 81 . 1 1 22 22 ALA CA C 13 55.92359 0.00676 . 1 . . . . . 22 Ala CA . 16780 1 82 . 1 1 22 22 ALA CB C 13 18.92096 0.16518 . 1 . . . . . 22 Ala CB . 16780 1 83 . 1 1 22 22 ALA N N 15 125.76279 0.03597 . 1 . . . . . 22 Ala N . 16780 1 84 . 1 1 23 23 MET H H 1 8.63531 0.00871 . 1 . . . . . 23 Met H . 16780 1 85 . 1 1 23 23 MET C C 13 179.79727 0 . 1 . . . . . 23 Met C . 16780 1 86 . 1 1 23 23 MET CA C 13 56.84778 0.09824 . 1 . . . . . 23 Met CA . 16780 1 87 . 1 1 23 23 MET CB C 13 31.30251 0.03606 . 1 . . . . . 23 Met CB . 16780 1 88 . 1 1 23 23 MET N N 15 119.05396 0.01815 . 1 . . . . . 23 Met N . 16780 1 89 . 1 1 24 24 SER H H 1 7.99929 0.00692 . 1 . . . . . 24 Ser H . 16780 1 90 . 1 1 24 24 SER HA H 1 5.09174 0 . 1 . . . . . 24 Ser HA . 16780 1 91 . 1 1 24 24 SER C C 13 176.71549 0 . 1 . . . . . 24 Ser C . 16780 1 92 . 1 1 24 24 SER CA C 13 61.02177 0 . 1 . . . . . 24 Ser CA . 16780 1 93 . 1 1 24 24 SER CB C 13 63.17730 0.01323 . 1 . . . . . 24 Ser CB . 16780 1 94 . 1 1 24 24 SER N N 15 117.23338 0.12103 . 1 . . . . . 24 Ser N . 16780 1 95 . 1 1 25 25 HIS H H 1 8.10746 0.00950 . 1 . . . . . 25 His H . 16780 1 96 . 1 1 25 25 HIS C C 13 171.02227 0 . 1 . . . . . 25 His C . 16780 1 97 . 1 1 25 25 HIS CA C 13 54.15798 0.06947 . 1 . . . . . 25 His CA . 16780 1 98 . 1 1 25 25 HIS CB C 13 28.95397 0.09556 . 1 . . . . . 25 His CB . 16780 1 99 . 1 1 25 25 HIS N N 15 119.07038 0.07812 . 1 . . . . . 25 His N . 16780 1 100 . 1 1 26 26 TYR H H 1 7.84354 0.01834 . 1 . . . . . 26 Tyr H . 16780 1 101 . 1 1 26 26 TYR HA H 1 4.64078 0 . 1 . . . . . 26 Tyr HA . 16780 1 102 . 1 1 26 26 TYR C C 13 174.62950 0 . 1 . . . . . 26 Tyr C . 16780 1 103 . 1 1 26 26 TYR CA C 13 55.60402 0.06548 . 1 . . . . . 26 Tyr CA . 16780 1 104 . 1 1 26 26 TYR CB C 13 41.00106 0.00952 . 1 . . . . . 26 Tyr CB . 16780 1 105 . 1 1 26 26 TYR N N 15 125.20910 0.09558 . 1 . . . . . 26 Tyr N . 16780 1 106 . 1 1 27 27 ALA H H 1 9.29881 0.00713 . 1 . . . . . 27 Ala H . 16780 1 107 . 1 1 27 27 ALA C C 13 176.21696 0 . 1 . . . . . 27 Ala C . 16780 1 108 . 1 1 27 27 ALA CA C 13 52.42412 0.03640 . 1 . . . . . 27 Ala CA . 16780 1 109 . 1 1 27 27 ALA CB C 13 20.70568 0.09313 . 1 . . . . . 27 Ala CB . 16780 1 110 . 1 1 27 27 ALA N N 15 129.89029 0.07301 . 1 . . . . . 27 Ala N . 16780 1 111 . 1 1 28 28 GLY H H 1 8.54635 0.01127 . 1 . . . . . 28 Gly H . 16780 1 112 . 1 1 28 28 GLY C C 13 173.07684 0 . 1 . . . . . 28 Gly C . 16780 1 113 . 1 1 28 28 GLY CA C 13 44.94352 0.05460 . 1 . . . . . 28 Gly CA . 16780 1 114 . 1 1 28 28 GLY N N 15 105.06318 0.04301 . 1 . . . . . 28 Gly N . 16780 1 115 . 1 1 29 29 ALA H H 1 9.59062 0.02281 . 1 . . . . . 29 Ala H . 16780 1 116 . 1 1 29 29 ALA C C 13 177.39160 0 . 1 . . . . . 29 Ala C . 16780 1 117 . 1 1 29 29 ALA CA C 13 52.85272 0.04327 . 1 . . . . . 29 Ala CA . 16780 1 118 . 1 1 29 29 ALA CB C 13 18.18024 0.09909 . 1 . . . . . 29 Ala CB . 16780 1 119 . 1 1 29 29 ALA N N 15 129.73063 0.08763 . 1 . . . . . 29 Ala N . 16780 1 120 . 1 1 30 30 VAL H H 1 7.97555 0.00837 . 1 . . . . . 30 Val H . 16780 1 121 . 1 1 30 30 VAL HA H 1 3.59369 0 . 1 . . . . . 30 Val HA . 16780 1 122 . 1 1 30 30 VAL C C 13 172.56972 0 . 1 . . . . . 30 Val C . 16780 1 123 . 1 1 30 30 VAL CA C 13 64.70724 0.02936 . 1 . . . . . 30 Val CA . 16780 1 124 . 1 1 30 30 VAL CB C 13 31.55010 0 . 1 . . . . . 30 Val CB . 16780 1 125 . 1 1 30 30 VAL N N 15 124.65530 0.02831 . 1 . . . . . 30 Val N . 16780 1 126 . 1 1 31 31 GLN H H 1 8.04013 0.00961 . 1 . . . . . 31 Gln H . 16780 1 127 . 1 1 31 31 GLN HA H 1 5.43567 0 . 1 . . . . . 31 Gln HA . 16780 1 128 . 1 1 31 31 GLN C C 13 178.07882 0 . 1 . . . . . 31 Gln C . 16780 1 129 . 1 1 31 31 GLN CA C 13 50.86657 0.08415 . 1 . . . . . 31 Gln CA . 16780 1 130 . 1 1 31 31 GLN CB C 13 30.94692 0 . 1 . . . . . 31 Gln CB . 16780 1 131 . 1 1 31 31 GLN N N 15 122.79696 0.04601 . 1 . . . . . 31 Gln N . 16780 1 132 . 1 1 32 32 ILE H H 1 8.88654 0.00843 . 1 . . . . . 32 Ile H . 16780 1 133 . 1 1 32 32 ILE HA H 1 4.48404 0 . 1 . . . . . 32 Ile HA . 16780 1 134 . 1 1 32 32 ILE C C 13 177.47333 0 . 1 . . . . . 32 Ile C . 16780 1 135 . 1 1 32 32 ILE CA C 13 61.43646 0.00826 . 1 . . . . . 32 Ile CA . 16780 1 136 . 1 1 32 32 ILE CB C 13 40.79722 0 . 1 . . . . . 32 Ile CB . 16780 1 137 . 1 1 32 32 ILE N N 15 119.03875 0.01997 . 1 . . . . . 32 Ile N . 16780 1 138 . 1 1 33 33 VAL H H 1 8.96867 0.01113 . 1 . . . . . 33 Val H . 16780 1 139 . 1 1 33 33 VAL HA H 1 5.75348 0 . 1 . . . . . 33 Val HA . 16780 1 140 . 1 1 33 33 VAL C C 13 175.15418 0 . 1 . . . . . 33 Val C . 16780 1 141 . 1 1 33 33 VAL CA C 13 58.97066 0.07806 . 1 . . . . . 33 Val CA . 16780 1 142 . 1 1 33 33 VAL CB C 13 33.24532 0.03629 . 1 . . . . . 33 Val CB . 16780 1 143 . 1 1 33 33 VAL N N 15 130.16959 0.01064 . 1 . . . . . 33 Val N . 16780 1 144 . 1 1 34 34 THR H H 1 9.52451 0.00828 . 1 . . . . . 34 Thr H . 16780 1 145 . 1 1 34 34 THR HA H 1 5.84212 0 . 1 . . . . . 34 Thr HA . 16780 1 146 . 1 1 34 34 THR C C 13 174.04119 0 . 1 . . . . . 34 Thr C . 16780 1 147 . 1 1 34 34 THR CA C 13 59.44050 0 . 1 . . . . . 34 Thr CA . 16780 1 148 . 1 1 34 34 THR CB C 13 72.09063 0 . 1 . . . . . 34 Thr CB . 16780 1 149 . 1 1 34 34 THR N N 15 115.65006 0.04255 . 1 . . . . . 34 Thr N . 16780 1 150 . 1 1 35 35 THR H H 1 8.27737 0.01273 . 1 . . . . . 35 Thr H . 16780 1 151 . 1 1 35 35 THR C C 13 170.50623 0 . 1 . . . . . 35 Thr C . 16780 1 152 . 1 1 35 35 THR CA C 13 61.47589 0.04287 . 1 . . . . . 35 Thr CA . 16780 1 153 . 1 1 35 35 THR CB C 13 68.92701 0.01422 . 1 . . . . . 35 Thr CB . 16780 1 154 . 1 1 35 35 THR N N 15 111.55888 0.03353 . 1 . . . . . 35 Thr N . 16780 1 155 . 1 1 36 36 ALA H H 1 6.89756 0.00650 . 1 . . . . . 36 Ala H . 16780 1 156 . 1 1 36 36 ALA HA H 1 4.62928 0 . 1 . . . . . 36 Ala HA . 16780 1 157 . 1 1 36 36 ALA C C 13 175.14708 0 . 1 . . . . . 36 Ala C . 16780 1 158 . 1 1 36 36 ALA CA C 13 51.91689 0.05247 . 1 . . . . . 36 Ala CA . 16780 1 159 . 1 1 36 36 ALA CB C 13 21.48698 0.13933 . 1 . . . . . 36 Ala CB . 16780 1 160 . 1 1 36 36 ALA N N 15 123.32573 0.03675 . 1 . . . . . 36 Ala N . 16780 1 161 . 1 1 37 37 GLY H H 1 7.10280 0.00518 . 1 . . . . . 37 Gly H . 16780 1 162 . 1 1 37 37 GLY HA2 H 1 4.08263 0 . 1 . . . . . 37 Gly HA . 16780 1 163 . 1 1 37 37 GLY HA3 H 1 4.08263 0 . 1 . . . . . 37 Gly HA . 16780 1 164 . 1 1 37 37 GLY C C 13 171.31480 0 . 1 . . . . . 37 Gly C . 16780 1 165 . 1 1 37 37 GLY CA C 13 44.42520 0 . 1 . . . . . 37 Gly CA . 16780 1 166 . 1 1 37 37 GLY N N 15 105.74239 0.03029 . 1 . . . . . 37 Gly N . 16780 1 167 . 1 1 38 38 ALA H H 1 8.71261 0.00464 . 1 . . . . . 38 Ala H . 16780 1 168 . 1 1 38 38 ALA C C 13 178.52911 0 . 1 . . . . . 38 Ala C . 16780 1 169 . 1 1 38 38 ALA CA C 13 55.00043 0.07735 . 1 . . . . . 38 Ala CA . 16780 1 170 . 1 1 38 38 ALA CB C 13 18.09033 0 . 1 . . . . . 38 Ala CB . 16780 1 171 . 1 1 38 38 ALA N N 15 124.61318 0.15645 . 1 . . . . . 38 Ala N . 16780 1 172 . 1 1 39 39 ALA H H 1 8.54280 0.00950 . 1 . . . . . 39 Ala H . 16780 1 173 . 1 1 39 39 ALA C C 13 176.69980 0 . 1 . . . . . 39 Ala C . 16780 1 174 . 1 1 39 39 ALA CA C 13 52.07540 0.09899 . 1 . . . . . 39 Ala CA . 16780 1 175 . 1 1 39 39 ALA CB C 13 19.62003 0.14909 . 1 . . . . . 39 Ala CB . 16780 1 176 . 1 1 39 39 ALA N N 15 117.14797 0.04152 . 1 . . . . . 39 Ala N . 16780 1 177 . 1 1 40 40 GLY H H 1 7.36760 0.00727 . 1 . . . . . 40 Gly H . 16780 1 178 . 1 1 40 40 GLY HA2 H 1 4.34776 0 . 2 . . . . . 40 Gly HA . 16780 1 179 . 1 1 40 40 GLY HA3 H 1 4.34776 0 . 2 . . . . . 40 Gly HA . 16780 1 180 . 1 1 40 40 GLY C C 13 171.52366 0 . 1 . . . . . 40 Gly C . 16780 1 181 . 1 1 40 40 GLY CA C 13 43.32250 0.02902 . 1 . . . . . 40 Gly CA . 16780 1 182 . 1 1 40 40 GLY N N 15 105.31473 0.02439 . 1 . . . . . 40 Gly N . 16780 1 183 . 1 1 41 41 ARG H H 1 7.88288 0.00590 . 1 . . . . . 41 Arg H . 16780 1 184 . 1 1 41 41 ARG HA H 1 4.93163 0 . 1 . . . . . 41 Arg HA . 16780 1 185 . 1 1 41 41 ARG C C 13 175.15531 0 . 1 . . . . . 41 Arg C . 16780 1 186 . 1 1 41 41 ARG CA C 13 54.18972 0.04813 . 1 . . . . . 41 Arg CA . 16780 1 187 . 1 1 41 41 ARG CB C 13 32.07360 0.05910 . 1 . . . . . 41 Arg CB . 16780 1 188 . 1 1 41 41 ARG N N 15 118.25224 0.03755 . 1 . . . . . 41 Arg N . 16780 1 189 . 1 1 42 42 ARG H H 1 7.51640 0.00449 . 1 . . . . . 42 Arg H . 16780 1 190 . 1 1 42 42 ARG HA H 1 4.84988 0 . 1 . . . . . 42 Arg HA . 16780 1 191 . 1 1 42 42 ARG C C 13 173.73507 0 . 1 . . . . . 42 Arg C . 16780 1 192 . 1 1 42 42 ARG CA C 13 54.77846 0.06520 . 1 . . . . . 42 Arg CA . 16780 1 193 . 1 1 42 42 ARG CB C 13 33.74030 0.06844 . 1 . . . . . 42 Arg CB . 16780 1 194 . 1 1 42 42 ARG N N 15 125.81692 0.04494 . 1 . . . . . 42 Arg N . 16780 1 195 . 1 1 43 43 GLY H H 1 9.46124 0.00476 . 1 . . . . . 43 Gly H . 16780 1 196 . 1 1 43 43 GLY C C 13 172.20915 0 . 1 . . . . . 43 Gly C . 16780 1 197 . 1 1 43 43 GLY CA C 13 45.30032 0.11239 . 1 . . . . . 43 Gly CA . 16780 1 198 . 1 1 43 43 GLY N N 15 112.36407 0.02432 . 1 . . . . . 43 Gly N . 16780 1 199 . 1 1 44 44 LEU H H 1 8.61799 0.01476 . 1 . . . . . 44 Leu H . 16780 1 200 . 1 1 44 44 LEU C C 13 174.12119 0 . 1 . . . . . 44 Leu C . 16780 1 201 . 1 1 44 44 LEU CA C 13 55.85010 0.03863 . 1 . . . . . 44 Leu CA . 16780 1 202 . 1 1 44 44 LEU CB C 13 44.39297 0.10825 . 1 . . . . . 44 Leu CB . 16780 1 203 . 1 1 44 44 LEU N N 15 115.47582 0.14332 . 1 . . . . . 44 Leu N . 16780 1 204 . 1 1 45 45 THR H H 1 7.13334 0.01067 . 1 . . . . . 45 Thr H . 16780 1 205 . 1 1 45 45 THR C C 13 173.13222 0 . 1 . . . . . 45 Thr C . 16780 1 206 . 1 1 45 45 THR CA C 13 62.64291 0.03984 . 1 . . . . . 45 Thr CA . 16780 1 207 . 1 1 45 45 THR CB C 13 67.78914 0 . 1 . . . . . 45 Thr CB . 16780 1 208 . 1 1 45 45 THR N N 15 121.79113 0.04075 . 1 . . . . . 45 Thr N . 16780 1 209 . 1 1 46 46 LEU H H 1 8.80288 0.01104 . 1 . . . . . 46 Leu H . 16780 1 210 . 1 1 46 46 LEU HA H 1 5.21318 0 . 1 . . . . . 46 Leu HA . 16780 1 211 . 1 1 46 46 LEU C C 13 174.64795 0 . 1 . . . . . 46 Leu C . 16780 1 212 . 1 1 46 46 LEU CA C 13 54.94376 0.03339 . 1 . . . . . 46 Leu CA . 16780 1 213 . 1 1 46 46 LEU CB C 13 47.10709 0.05120 . 1 . . . . . 46 Leu CB . 16780 1 214 . 1 1 46 46 LEU N N 15 130.18910 0.04101 . 1 . . . . . 46 Leu N . 16780 1 215 . 1 1 47 47 THR H H 1 7.55126 0.01749 . 1 . . . . . 47 Thr H . 16780 1 216 . 1 1 47 47 THR HA H 1 4.65428 0 . 1 . . . . . 47 Thr HA . 16780 1 217 . 1 1 47 47 THR C C 13 175.45064 0 . 1 . . . . . 47 Thr C . 16780 1 218 . 1 1 47 47 THR CA C 13 61.78514 0.07448 . 1 . . . . . 47 Thr CA . 16780 1 219 . 1 1 47 47 THR CB C 13 70.30799 0 . 1 . . . . . 47 Thr CB . 16780 1 220 . 1 1 47 47 THR N N 15 110.67121 0.04645 . 1 . . . . . 47 Thr N . 16780 1 221 . 1 1 48 48 ALA H H 1 7.65971 0.02185 . 1 . . . . . 48 Ala H . 16780 1 222 . 1 1 48 48 ALA C C 13 172.56332 0 . 1 . . . . . 48 Ala C . 16780 1 223 . 1 1 48 48 ALA CA C 13 52.75073 0.02888 . 1 . . . . . 48 Ala CA . 16780 1 224 . 1 1 48 48 ALA CB C 13 16.75690 0.06540 . 1 . . . . . 48 Ala CB . 16780 1 225 . 1 1 48 48 ALA N N 15 129.18739 0.11871 . 1 . . . . . 48 Ala N . 16780 1 226 . 1 1 49 49 ALA H H 1 7.64313 0.01003 . 1 . . . . . 49 Ala H . 16780 1 227 . 1 1 49 49 ALA HA H 1 5.04214 0 . 1 . . . . . 49 Ala HA . 16780 1 228 . 1 1 49 49 ALA C C 13 176.48362 0 . 1 . . . . . 49 Ala C . 16780 1 229 . 1 1 49 49 ALA CA C 13 50.52780 0.02659 . 1 . . . . . 49 Ala CA . 16780 1 230 . 1 1 49 49 ALA CB C 13 23.71977 0.05617 . 1 . . . . . 49 Ala CB . 16780 1 231 . 1 1 49 49 ALA N N 15 126.20000 0.05632 . 1 . . . . . 49 Ala N . 16780 1 232 . 1 1 50 50 CYS H H 1 7.82429 0.01587 . 1 . . . . . 50 Cys H . 16780 1 233 . 1 1 50 50 CYS C C 13 172.29201 0 . 1 . . . . . 50 Cys C . 16780 1 234 . 1 1 50 50 CYS CA C 13 57.28317 0.04161 . 1 . . . . . 50 Cys CA . 16780 1 235 . 1 1 50 50 CYS CB C 13 30.34546 0.07549 . 1 . . . . . 50 Cys CB . 16780 1 236 . 1 1 50 50 CYS N N 15 111.79678 0.07983 . 1 . . . . . 50 Cys N . 16780 1 237 . 1 1 51 51 SER H H 1 8.63471 0.01011 . 1 . . . . . 51 Ser H . 16780 1 238 . 1 1 51 51 SER HA H 1 5.22400 0 . 1 . . . . . 51 Ser HA . 16780 1 239 . 1 1 51 51 SER C C 13 174.61708 0 . 1 . . . . . 51 Ser C . 16780 1 240 . 1 1 51 51 SER CA C 13 58.14128 0.04406 . 1 . . . . . 51 Ser CA . 16780 1 241 . 1 1 51 51 SER CB C 13 62.31975 0 . 1 . . . . . 51 Ser CB . 16780 1 242 . 1 1 51 51 SER N N 15 115.63247 0.02874 . 1 . . . . . 51 Ser N . 16780 1 243 . 1 1 52 52 VAL H H 1 8.86811 0.01762 . 1 . . . . . 52 Val H . 16780 1 244 . 1 1 52 52 VAL HA H 1 3.96577 0 . 1 . . . . . 52 Val HA . 16780 1 245 . 1 1 52 52 VAL C C 13 176.68570 0 . 1 . . . . . 52 Val C . 16780 1 246 . 1 1 52 52 VAL CA C 13 63.12432 0.03468 . 1 . . . . . 52 Val CA . 16780 1 247 . 1 1 52 52 VAL CB C 13 33.21316 0 . 1 . . . . . 52 Val CB . 16780 1 248 . 1 1 52 52 VAL N N 15 129.12164 0.03245 . 1 . . . . . 52 Val N . 16780 1 249 . 1 1 53 53 SER H H 1 7.32799 0.01532 . 1 . . . . . 53 Ser H . 16780 1 250 . 1 1 53 53 SER HA H 1 4.20075 0 . 1 . . . . . 53 Ser HA . 16780 1 251 . 1 1 53 53 SER C C 13 172.29582 0 . 1 . . . . . 53 Ser C . 16780 1 252 . 1 1 53 53 SER CA C 13 56.25402 1.53288e-04 . 1 . . . . . 53 Ser CA . 16780 1 253 . 1 1 53 53 SER CB C 13 65.29737 0.05642 . 1 . . . . . 53 Ser CB . 16780 1 254 . 1 1 53 53 SER N N 15 106.09546 0.08732 . 1 . . . . . 53 Ser N . 16780 1 255 . 1 1 54 54 ASP H H 1 7.65558 0.01315 . 1 . . . . . 54 Asp H . 16780 1 256 . 1 1 54 54 ASP HA H 1 4.17726 0 . 1 . . . . . 54 Asp HA . 16780 1 257 . 1 1 54 54 ASP C C 13 175.62419 0 . 1 . . . . . 54 Asp C . 16780 1 258 . 1 1 54 54 ASP CA C 13 52.23490 0.00613 . 1 . . . . . 54 Asp CA . 16780 1 259 . 1 1 54 54 ASP CB C 13 41.04324 0 . 1 . . . . . 54 Asp CB . 16780 1 260 . 1 1 54 54 ASP N N 15 120.15504 0.05867 . 1 . . . . . 54 Asp N . 16780 1 261 . 1 1 55 55 ASN H H 1 8.50658 0.00804 . 1 . . . . . 55 Asn H . 16780 1 262 . 1 1 55 55 ASN HA H 1 4.62602 0 . 1 . . . . . 55 Asn HA . 16780 1 263 . 1 1 55 55 ASN CA C 13 51.73720 0 . 1 . . . . . 55 Asn CA . 16780 1 264 . 1 1 55 55 ASN CB C 13 38.81711 0 . 1 . . . . . 55 Asn CB . 16780 1 265 . 1 1 55 55 ASN N N 15 117.76785 0.03501 . 1 . . . . . 55 Asn N . 16780 1 266 . 1 1 57 57 PRO C C 13 179.80890 0 . 1 . . . . . 57 Pro C . 16780 1 267 . 1 1 57 57 PRO CA C 13 63.76458 0 . 1 . . . . . 57 Pro CA . 16780 1 268 . 1 1 57 57 PRO CB C 13 30.38460 0.06597 . 1 . . . . . 57 Pro CB . 16780 1 269 . 1 1 58 58 THR H H 1 8.39679 0.01732 . 1 . . . . . 58 Thr H . 16780 1 270 . 1 1 58 58 THR HA H 1 4.61201 0 . 1 . . . . . 58 Thr HA . 16780 1 271 . 1 1 58 58 THR C C 13 173.13198 0 . 1 . . . . . 58 Thr C . 16780 1 272 . 1 1 58 58 THR CA C 13 61.94696 0 . 1 . . . . . 58 Thr CA . 16780 1 273 . 1 1 58 58 THR CB C 13 73.45353 0 . 1 . . . . . 58 Thr CB . 16780 1 274 . 1 1 58 58 THR N N 15 123.91886 0.06529 . 1 . . . . . 58 Thr N . 16780 1 275 . 1 1 59 59 ILE CA C 13 59.61677 0 . 1 . . . . . 59 Ile CA . 16780 1 276 . 1 1 59 59 ILE CB C 13 42.98045 0.02812 . 1 . . . . . 59 Ile CB . 16780 1 277 . 1 1 60 60 LEU H H 1 8.31984 0.01593 . 1 . . . . . 60 Leu H . 16780 1 278 . 1 1 60 60 LEU C C 13 175.40615 0 . 1 . . . . . 60 Leu C . 16780 1 279 . 1 1 60 60 LEU CA C 13 52.41914 0.05704 . 1 . . . . . 60 Leu CA . 16780 1 280 . 1 1 60 60 LEU CB C 13 44.74686 0.07877 . 1 . . . . . 60 Leu CB . 16780 1 281 . 1 1 60 60 LEU N N 15 125.52659 0.19084 . 1 . . . . . 60 Leu N . 16780 1 282 . 1 1 61 61 ILE H H 1 8.06810 0.01097 . 1 . . . . . 61 Ile H . 16780 1 283 . 1 1 61 61 ILE HA H 1 5.07746 0 . 1 . . . . . 61 Ile HA . 16780 1 284 . 1 1 61 61 ILE C C 13 174.92598 0 . 1 . . . . . 61 Ile C . 16780 1 285 . 1 1 61 61 ILE CA C 13 59.01153 0.06090 . 1 . . . . . 61 Ile CA . 16780 1 286 . 1 1 61 61 ILE CB C 13 42.50512 0.08435 . 1 . . . . . 61 Ile CB . 16780 1 287 . 1 1 61 61 ILE N N 15 110.41016 0.08812 . 1 . . . . . 61 Ile N . 16780 1 288 . 1 1 62 62 CYS H H 1 7.71184 0.01266 . 1 . . . . . 62 Cys H . 16780 1 289 . 1 1 62 62 CYS HA H 1 5.52674 0 . 1 . . . . . 62 Cys HA . 16780 1 290 . 1 1 62 62 CYS C C 13 174.89130 0 . 1 . . . . . 62 Cys C . 16780 1 291 . 1 1 62 62 CYS CA C 13 56.51619 0.06985 . 1 . . . . . 62 Cys CA . 16780 1 292 . 1 1 62 62 CYS CB C 13 29.11296 0.06308 . 1 . . . . . 62 Cys CB . 16780 1 293 . 1 1 62 62 CYS N N 15 117.84442 0.02828 . 1 . . . . . 62 Cys N . 16780 1 294 . 1 1 63 63 LEU H H 1 9.19551 0.00973 . 1 . . . . . 63 Leu H . 16780 1 295 . 1 1 63 63 LEU HA H 1 5.21741 0 . 1 . . . . . 63 Leu HA . 16780 1 296 . 1 1 63 63 LEU C C 13 176.92459 0 . 1 . . . . . 63 Leu C . 16780 1 297 . 1 1 63 63 LEU CA C 13 52.25792 0.05510 . 1 . . . . . 63 Leu CA . 16780 1 298 . 1 1 63 63 LEU CB C 13 46.09124 0.04192 . 1 . . . . . 63 Leu CB . 16780 1 299 . 1 1 63 63 LEU N N 15 123.24943 0.03696 . 1 . . . . . 63 Leu N . 16780 1 300 . 1 1 64 64 GLN H H 1 8.41657 0.01490 . 1 . . . . . 64 Gln H . 16780 1 301 . 1 1 64 64 GLN C C 13 177.95712 0 . 1 . . . . . 64 Gln C . 16780 1 302 . 1 1 64 64 GLN CA C 13 57.70245 0.08561 . 1 . . . . . 64 Gln CA . 16780 1 303 . 1 1 64 64 GLN CB C 13 28.68748 0 . 1 . . . . . 64 Gln CB . 16780 1 304 . 1 1 64 64 GLN N N 15 122.89798 0.01125 . 1 . . . . . 64 Gln N . 16780 1 305 . 1 1 65 65 LYS H H 1 8.68200 0.00870 . 1 . . . . . 65 Lys H . 16780 1 306 . 1 1 65 65 LYS C C 13 178.82452 0 . 1 . . . . . 65 Lys C . 16780 1 307 . 1 1 65 65 LYS CA C 13 58.38610 0.15049 . 1 . . . . . 65 Lys CA . 16780 1 308 . 1 1 65 65 LYS CB C 13 32.54199 0.03687 . 1 . . . . . 65 Lys CB . 16780 1 309 . 1 1 65 65 LYS N N 15 123.19549 0.02000 . 1 . . . . . 65 Lys N . 16780 1 310 . 1 1 66 66 ILE H H 1 7.85238 0.00404 . 1 . . . . . 66 Ile H . 16780 1 311 . 1 1 66 66 ILE C C 13 175.39438 0 . 1 . . . . . 66 Ile C . 16780 1 312 . 1 1 66 66 ILE CA C 13 62.68809 0.07948 . 1 . . . . . 66 Ile CA . 16780 1 313 . 1 1 66 66 ILE CB C 13 38.25889 0.01936 . 1 . . . . . 66 Ile CB . 16780 1 314 . 1 1 66 66 ILE N N 15 114.17327 0.04950 . 1 . . . . . 66 Ile N . 16780 1 315 . 1 1 67 67 HIS H H 1 6.13690 0.01399 . 1 . . . . . 67 His H . 16780 1 316 . 1 1 67 67 HIS HA H 1 4.87427 0 . 1 . . . . . 67 His HA . 16780 1 317 . 1 1 67 67 HIS CA C 13 54.67903 0 . 1 . . . . . 67 His CA . 16780 1 318 . 1 1 67 67 HIS N N 15 117.90155 0.23113 . 1 . . . . . 67 His N . 16780 1 319 . 1 1 70 70 ASN C C 13 175.92711 0 . 1 . . . . . 70 Asn C . 16780 1 320 . 1 1 71 71 ARG H H 1 8.09713 0.01114 . 1 . . . . . 71 Arg H . 16780 1 321 . 1 1 71 71 ARG HA H 1 3.84906 0 . 1 . . . . . 71 Arg HA . 16780 1 322 . 1 1 71 71 ARG C C 13 177.73154 0 . 1 . . . . . 71 Arg C . 16780 1 323 . 1 1 71 71 ARG CA C 13 59.02386 0.09162 . 1 . . . . . 71 Arg CA . 16780 1 324 . 1 1 71 71 ARG CB C 13 29.62860 0.09777 . 1 . . . . . 71 Arg CB . 16780 1 325 . 1 1 71 71 ARG N N 15 119.96678 0.08051 . 1 . . . . . 71 Arg N . 16780 1 326 . 1 1 72 72 ILE H H 1 7.93342 0.00947 . 1 . . . . . 72 Ile H . 16780 1 327 . 1 1 72 72 ILE HA H 1 3.39446 0 . 1 . . . . . 72 Ile HA . 16780 1 328 . 1 1 72 72 ILE C C 13 177.49410 0 . 1 . . . . . 72 Ile C . 16780 1 329 . 1 1 72 72 ILE CA C 13 65.75299 0.05523 . 1 . . . . . 72 Ile CA . 16780 1 330 . 1 1 72 72 ILE CB C 13 38.62330 0.04859 . 1 . . . . . 72 Ile CB . 16780 1 331 . 1 1 72 72 ILE N N 15 120.30701 0.01310 . 1 . . . . . 72 Ile N . 16780 1 332 . 1 1 73 73 PHE H H 1 7.26646 0.00734 . 1 . . . . . 73 Phe H . 16780 1 333 . 1 1 73 73 PHE HA H 1 3.93383 0 . 1 . . . . . 73 Phe HA . 16780 1 334 . 1 1 73 73 PHE C C 13 176.97241 0 . 1 . . . . . 73 Phe C . 16780 1 335 . 1 1 73 73 PHE CA C 13 62.46555 0.04714 . 1 . . . . . 73 Phe CA . 16780 1 336 . 1 1 73 73 PHE CB C 13 40.24310 0.02761 . 1 . . . . . 73 Phe CB . 16780 1 337 . 1 1 73 73 PHE N N 15 115.32347 0.02057 . 1 . . . . . 73 Phe N . 16780 1 338 . 1 1 74 74 ILE H H 1 6.54567 0.00922 . 1 . . . . . 74 Ile H . 16780 1 339 . 1 1 74 74 ILE HA H 1 3.35563 0 . 1 . . . . . 74 Ile HA . 16780 1 340 . 1 1 74 74 ILE C C 13 178.26966 0 . 1 . . . . . 74 Ile C . 16780 1 341 . 1 1 74 74 ILE CA C 13 64.98983 0.05002 . 1 . . . . . 74 Ile CA . 16780 1 342 . 1 1 74 74 ILE CB C 13 38.90747 0.08794 . 1 . . . . . 74 Ile CB . 16780 1 343 . 1 1 74 74 ILE N N 15 116.30604 0.03691 . 1 . . . . . 74 Ile N . 16780 1 344 . 1 1 75 75 GLU H H 1 7.91736 0.00648 . 1 . . . . . 75 Glu H . 16780 1 345 . 1 1 75 75 GLU HA H 1 3.85777 0 . 1 . . . . . 75 Glu HA . 16780 1 346 . 1 1 75 75 GLU C C 13 179.04040 0 . 1 . . . . . 75 Glu C . 16780 1 347 . 1 1 75 75 GLU CA C 13 58.95628 0.03475 . 1 . . . . . 75 Glu CA . 16780 1 348 . 1 1 75 75 GLU CB C 13 29.94933 0.04155 . 1 . . . . . 75 Glu CB . 16780 1 349 . 1 1 75 75 GLU N N 15 118.20997 0.04865 . 1 . . . . . 75 Glu N . 16780 1 350 . 1 1 76 76 ASN H H 1 8.20728 0.00944 . 1 . . . . . 76 Asn H . 16780 1 351 . 1 1 76 76 ASN HA H 1 4.58057 0 . 1 . . . . . 76 Asn HA . 16780 1 352 . 1 1 76 76 ASN C C 13 178.23511 0 . 1 . . . . . 76 Asn C . 16780 1 353 . 1 1 76 76 ASN CA C 13 54.43600 0.09058 . 1 . . . . . 76 Asn CA . 16780 1 354 . 1 1 76 76 ASN CB C 13 38.04370 0.08530 . 1 . . . . . 76 Asn CB . 16780 1 355 . 1 1 76 76 ASN N N 15 115.36867 0.02723 . 1 . . . . . 76 Asn N . 16780 1 356 . 1 1 77 77 GLY H H 1 7.64925 0.00618 . 1 . . . . . 77 Gly H . 16780 1 357 . 1 1 77 77 GLY HA2 H 1 4.11212 0 . 2 . . . . . 77 Gly HA . 16780 1 358 . 1 1 77 77 GLY HA3 H 1 4.11212 0 . 2 . . . . . 77 Gly HA . 16780 1 359 . 1 1 77 77 GLY C C 13 173.60588 0 . 1 . . . . . 77 Gly C . 16780 1 360 . 1 1 77 77 GLY CA C 13 46.45762 0.05457 . 1 . . . . . 77 Gly CA . 16780 1 361 . 1 1 77 77 GLY N N 15 105.31828 0.05154 . 1 . . . . . 77 Gly N . 16780 1 362 . 1 1 78 78 VAL H H 1 7.18111 0.00622 . 1 . . . . . 78 Val H . 16780 1 363 . 1 1 78 78 VAL HA H 1 5.23022 0 . 1 . . . . . 78 Val HA . 16780 1 364 . 1 1 78 78 VAL C C 13 174.12097 0 . 1 . . . . . 78 Val C . 16780 1 365 . 1 1 78 78 VAL CA C 13 58.46241 0.03607 . 1 . . . . . 78 Val CA . 16780 1 366 . 1 1 78 78 VAL CB C 13 36.42285 0.09189 . 1 . . . . . 78 Val CB . 16780 1 367 . 1 1 78 78 VAL N N 15 110.06434 0.05595 . 1 . . . . . 78 Val N . 16780 1 368 . 1 1 79 79 PHE H H 1 8.73638 0.01002 . 1 . . . . . 79 Phe H . 16780 1 369 . 1 1 79 79 PHE HA H 1 5.57648 0 . 1 . . . . . 79 Phe HA . 16780 1 370 . 1 1 79 79 PHE C C 13 170.87039 0 . 1 . . . . . 79 Phe C . 16780 1 371 . 1 1 79 79 PHE CA C 13 56.99779 0.09220 . 1 . . . . . 79 Phe CA . 16780 1 372 . 1 1 79 79 PHE CB C 13 41.07752 0.04652 . 1 . . . . . 79 Phe CB . 16780 1 373 . 1 1 79 79 PHE N N 15 117.63474 0.05221 . 1 . . . . . 79 Phe N . 16780 1 374 . 1 1 80 80 ALA H H 1 9.09164 0.00969 . 1 . . . . . 80 Ala H . 16780 1 375 . 1 1 80 80 ALA HA H 1 5.74693 0 . 1 . . . . . 80 Ala HA . 16780 1 376 . 1 1 80 80 ALA C C 13 176.71863 0 . 1 . . . . . 80 Ala C . 16780 1 377 . 1 1 80 80 ALA CA C 13 50.02912 0.05835 . 1 . . . . . 80 Ala CA . 16780 1 378 . 1 1 80 80 ALA CB C 13 20.71895 0.05101 . 1 . . . . . 80 Ala CB . 16780 1 379 . 1 1 80 80 ALA N N 15 120.67263 0.04556 . 1 . . . . . 80 Ala N . 16780 1 380 . 1 1 81 81 ILE H H 1 9.17132 0.00756 . 1 . . . . . 81 Ile H . 16780 1 381 . 1 1 81 81 ILE HA H 1 4.46794 0 . 1 . . . . . 81 Ile HA . 16780 1 382 . 1 1 81 81 ILE C C 13 174.10730 0 . 1 . . . . . 81 Ile C . 16780 1 383 . 1 1 81 81 ILE CA C 13 60.56903 0.01472 . 1 . . . . . 81 Ile CA . 16780 1 384 . 1 1 81 81 ILE CB C 13 40.54271 0.08515 . 1 . . . . . 81 Ile CB . 16780 1 385 . 1 1 81 81 ILE N N 15 120.01128 0.03445 . 1 . . . . . 81 Ile N . 16780 1 386 . 1 1 82 82 ASN H H 1 8.13699 0.01030 . 1 . . . . . 82 Asn H . 16780 1 387 . 1 1 82 82 ASN HA H 1 5.28231 0 . 1 . . . . . 82 Asn HA . 16780 1 388 . 1 1 82 82 ASN C C 13 172.57288 0 . 1 . . . . . 82 Asn C . 16780 1 389 . 1 1 82 82 ASN CA C 13 52.66875 0.02171 . 1 . . . . . 82 Asn CA . 16780 1 390 . 1 1 82 82 ASN CB C 13 41.84377 0.01414 . 1 . . . . . 82 Asn CB . 16780 1 391 . 1 1 82 82 ASN N N 15 124.71483 0.03805 . 1 . . . . . 82 Asn N . 16780 1 392 . 1 1 83 83 THR H H 1 9.48324 0.01106 . 1 . . . . . 83 Thr H . 16780 1 393 . 1 1 83 83 THR HA H 1 4.77145 0 . 1 . . . . . 83 Thr HA . 16780 1 394 . 1 1 83 83 THR C C 13 175.60896 0 . 1 . . . . . 83 Thr C . 16780 1 395 . 1 1 83 83 THR CA C 13 63.89464 0.01403 . 1 . . . . . 83 Thr CA . 16780 1 396 . 1 1 83 83 THR CB C 13 68.28016 0.03813 . 1 . . . . . 83 Thr CB . 16780 1 397 . 1 1 83 83 THR N N 15 125.37331 0.04702 . 1 . . . . . 83 Thr N . 16780 1 398 . 1 1 84 84 LEU H H 1 8.29507 0.00713 . 1 . . . . . 84 Leu H . 16780 1 399 . 1 1 84 84 LEU HA H 1 4.10344 0 . 1 . . . . . 84 Leu HA . 16780 1 400 . 1 1 84 84 LEU C C 13 176.54840 0 . 1 . . . . . 84 Leu C . 16780 1 401 . 1 1 84 84 LEU CA C 13 55.43214 0.01172 . 1 . . . . . 84 Leu CA . 16780 1 402 . 1 1 84 84 LEU CB C 13 42.67062 0.08953 . 1 . . . . . 84 Leu CB . 16780 1 403 . 1 1 84 84 LEU N N 15 125.79718 0.02926 . 1 . . . . . 84 Leu N . 16780 1 404 . 1 1 85 85 ALA H H 1 10.70730 0.01174 . 1 . . . . . 85 Ala H . 16780 1 405 . 1 1 85 85 ALA HA H 1 5.11786 0 . 1 . . . . . 85 Ala HA . 16780 1 406 . 1 1 85 85 ALA C C 13 177.70937 0 . 1 . . . . . 85 Ala C . 16780 1 407 . 1 1 85 85 ALA CA C 13 49.79487 0.15461 . 1 . . . . . 85 Ala CA . 16780 1 408 . 1 1 85 85 ALA CB C 13 22.99889 0.25589 . 1 . . . . . 85 Ala CB . 16780 1 409 . 1 1 85 85 ALA N N 15 125.71761 0.07710 . 1 . . . . . 85 Ala N . 16780 1 410 . 1 1 86 86 GLY H H 1 7.74995 0.01222 . 1 . . . . . 86 Gly H . 16780 1 411 . 1 1 86 86 GLY HA2 H 1 3.44504 0 . 2 . . . . . 86 Gly HA . 16780 1 412 . 1 1 86 86 GLY HA3 H 1 3.44504 0 . 2 . . . . . 86 Gly HA . 16780 1 413 . 1 1 86 86 GLY CA C 13 48.83039 0 . 1 . . . . . 86 Gly CA . 16780 1 414 . 1 1 86 86 GLY N N 15 105.53625 0.03588 . 1 . . . . . 86 Gly N . 16780 1 415 . 1 1 87 87 PRO C C 13 175.62495 0 . 1 . . . . . 87 Pro C . 16780 1 416 . 1 1 87 87 PRO CA C 13 63.97941 0.03319 . 1 . . . . . 87 Pro CA . 16780 1 417 . 1 1 87 87 PRO CB C 13 31.93778 0.02913 . 1 . . . . . 87 Pro CB . 16780 1 418 . 1 1 88 88 HIS H H 1 7.71938 0.01123 . 1 . . . . . 88 His H . 16780 1 419 . 1 1 88 88 HIS HA H 1 4.78364 0 . 1 . . . . . 88 His HA . 16780 1 420 . 1 1 88 88 HIS C C 13 175.46670 0 . 1 . . . . . 88 His C . 16780 1 421 . 1 1 88 88 HIS CA C 13 56.33519 0.01745 . 1 . . . . . 88 His CA . 16780 1 422 . 1 1 88 88 HIS CB C 13 32.95041 0.01691 . 1 . . . . . 88 His CB . 16780 1 423 . 1 1 88 88 HIS N N 15 116.43768 0.02219 . 1 . . . . . 88 His N . 16780 1 424 . 1 1 89 89 GLN H H 1 7.51004 0.00877 . 1 . . . . . 89 Gln H . 16780 1 425 . 1 1 89 89 GLN C C 13 178.05317 0 . 1 . . . . . 89 Gln C . 16780 1 426 . 1 1 89 89 GLN CA C 13 60.76018 0.03236 . 1 . . . . . 89 Gln CA . 16780 1 427 . 1 1 89 89 GLN CB C 13 27.84034 0.01603 . 1 . . . . . 89 Gln CB . 16780 1 428 . 1 1 89 89 GLN N N 15 121.66113 0.04864 . 1 . . . . . 89 Gln N . 16780 1 429 . 1 1 90 90 GLN H H 1 8.47262 0.00968 . 1 . . . . . 90 Gln H . 16780 1 430 . 1 1 90 90 GLN HA H 1 4.70757 0 . 1 . . . . . 90 Gln HA . 16780 1 431 . 1 1 90 90 GLN C C 13 178.76560 0 . 1 . . . . . 90 Gln C . 16780 1 432 . 1 1 90 90 GLN CA C 13 59.44284 0.00218 . 1 . . . . . 90 Gln CA . 16780 1 433 . 1 1 90 90 GLN CB C 13 27.73327 0.05212 . 1 . . . . . 90 Gln CB . 16780 1 434 . 1 1 90 90 GLN N N 15 116.99551 0.10693 . 1 . . . . . 90 Gln N . 16780 1 435 . 1 1 91 91 LEU H H 1 7.36900 0.00610 . 1 . . . . . 91 Leu H . 16780 1 436 . 1 1 91 91 LEU HA H 1 3.93051 0 . 1 . . . . . 91 Leu HA . 16780 1 437 . 1 1 91 91 LEU C C 13 178.52427 0 . 1 . . . . . 91 Leu C . 16780 1 438 . 1 1 91 91 LEU CA C 13 57.30073 0.07707 . 1 . . . . . 91 Leu CA . 16780 1 439 . 1 1 91 91 LEU CB C 13 42.18322 0.04795 . 1 . . . . . 91 Leu CB . 16780 1 440 . 1 1 91 91 LEU N N 15 120.25179 0.03390 . 1 . . . . . 91 Leu N . 16780 1 441 . 1 1 92 92 ALA H H 1 7.79603 0.00751 . 1 . . . . . 92 Ala H . 16780 1 442 . 1 1 92 92 ALA C C 13 181.16705 0 . 1 . . . . . 92 Ala C . 16780 1 443 . 1 1 92 92 ALA CA C 13 54.40675 0.00862 . 1 . . . . . 92 Ala CA . 16780 1 444 . 1 1 92 92 ALA CB C 13 17.75828 0.08666 . 1 . . . . . 92 Ala CB . 16780 1 445 . 1 1 92 92 ALA N N 15 121.50108 0.04534 . 1 . . . . . 92 Ala N . 16780 1 446 . 1 1 93 93 ASP H H 1 7.83809 0.01333 . 1 . . . . . 93 Asp H . 16780 1 447 . 1 1 93 93 ASP HA H 1 4.52897 0 . 1 . . . . . 93 Asp HA . 16780 1 448 . 1 1 93 93 ASP C C 13 175.50290 0 . 1 . . . . . 93 Asp C . 16780 1 449 . 1 1 93 93 ASP CA C 13 56.85312 0.04741 . 1 . . . . . 93 Asp CA . 16780 1 450 . 1 1 93 93 ASP CB C 13 40.84349 0.02380 . 1 . . . . . 93 Asp CB . 16780 1 451 . 1 1 93 93 ASP N N 15 118.14840 0.03929 . 1 . . . . . 93 Asp N . 16780 1 452 . 1 1 94 94 ALA H H 1 8.40294 0.00744 . 1 . . . . . 94 Ala H . 16780 1 453 . 1 1 94 94 ALA C C 13 180.90030 0 . 1 . . . . . 94 Ala C . 16780 1 454 . 1 1 94 94 ALA CA C 13 55.11393 0.00880 . 1 . . . . . 94 Ala CA . 16780 1 455 . 1 1 94 94 ALA CB C 13 18.91048 0.14270 . 1 . . . . . 94 Ala CB . 16780 1 456 . 1 1 94 94 ALA N N 15 123.77817 0.07177 . 1 . . . . . 94 Ala N . 16780 1 457 . 1 1 95 95 PHE H H 1 8.46506 0.01536 . 1 . . . . . 95 Phe H . 16780 1 458 . 1 1 95 95 PHE HA H 1 4.11005 0 . 1 . . . . . 95 Phe HA . 16780 1 459 . 1 1 95 95 PHE C C 13 175.43133 0 . 1 . . . . . 95 Phe C . 16780 1 460 . 1 1 95 95 PHE CA C 13 61.34364 0.01768 . 1 . . . . . 95 Phe CA . 16780 1 461 . 1 1 95 95 PHE CB C 13 38.23380 0.05138 . 1 . . . . . 95 Phe CB . 16780 1 462 . 1 1 95 95 PHE N N 15 114.23212 0.03600 . 1 . . . . . 95 Phe N . 16780 1 463 . 1 1 96 96 SER H H 1 7.63661 0.01266 . 1 . . . . . 96 Ser H . 16780 1 464 . 1 1 96 96 SER HA H 1 5.31672 0 . 1 . . . . . 96 Ser HA . 16780 1 465 . 1 1 96 96 SER C C 13 176.15060 0 . 1 . . . . . 96 Ser C . 16780 1 466 . 1 1 96 96 SER CA C 13 58.52606 0.01566 . 1 . . . . . 96 Ser CA . 16780 1 467 . 1 1 96 96 SER CB C 13 65.86165 0.05072 . 1 . . . . . 96 Ser CB . 16780 1 468 . 1 1 96 96 SER N N 15 114.22792 0.05420 . 1 . . . . . 96 Ser N . 16780 1 469 . 1 1 97 97 GLY H H 1 7.50495 0.01824 . 1 . . . . . 97 Gly H . 16780 1 470 . 1 1 97 97 GLY C C 13 175.94663 0 . 1 . . . . . 97 Gly C . 16780 1 471 . 1 1 97 97 GLY CA C 13 46.89471 0.05295 . 1 . . . . . 97 Gly CA . 16780 1 472 . 1 1 97 97 GLY N N 15 110.36030 0.14169 . 1 . . . . . 97 Gly N . 16780 1 473 . 1 1 98 98 ARG H H 1 7.71098 0.00496 . 1 . . . . . 98 Arg H . 16780 1 474 . 1 1 98 98 ARG HA H 1 3.82382 0 . 1 . . . . . 98 Arg HA . 16780 1 475 . 1 1 98 98 ARG C C 13 176.95336 0 . 1 . . . . . 98 Arg C . 16780 1 476 . 1 1 98 98 ARG CA C 13 58.55183 0.00204 . 1 . . . . . 98 Arg CA . 16780 1 477 . 1 1 98 98 ARG CB C 13 31.77964 0.10363 . 1 . . . . . 98 Arg CB . 16780 1 478 . 1 1 98 98 ARG N N 15 118.84027 0.01707 . 1 . . . . . 98 Arg N . 16780 1 479 . 1 1 99 99 ILE H H 1 7.74645 0.01444 . 1 . . . . . 99 Ile H . 16780 1 480 . 1 1 99 99 ILE C C 13 175.99658 0 . 1 . . . . . 99 Ile C . 16780 1 481 . 1 1 99 99 ILE CA C 13 59.96903 0.01873 . 1 . . . . . 99 Ile CA . 16780 1 482 . 1 1 99 99 ILE CB C 13 38.67666 0.01972 . 1 . . . . . 99 Ile CB . 16780 1 483 . 1 1 99 99 ILE N N 15 110.48722 0.02031 . 1 . . . . . 99 Ile N . 16780 1 484 . 1 1 100 100 GLY H H 1 7.33262 0.01124 . 1 . . . . . 100 Gly H . 16780 1 485 . 1 1 100 100 GLY C C 13 174.70420 0 . 1 . . . . . 100 Gly C . 16780 1 486 . 1 1 100 100 GLY CA C 13 46.70439 0.03979 . 1 . . . . . 100 Gly CA . 16780 1 487 . 1 1 100 100 GLY N N 15 108.84286 0.03389 . 1 . . . . . 100 Gly N . 16780 1 488 . 1 1 101 101 LEU H H 1 7.53827 0.01316 . 1 . . . . . 101 Leu H . 16780 1 489 . 1 1 101 101 LEU C C 13 178.51384 0 . 1 . . . . . 101 Leu C . 16780 1 490 . 1 1 101 101 LEU CA C 13 55.32770 0.04146 . 1 . . . . . 101 Leu CA . 16780 1 491 . 1 1 101 101 LEU CB C 13 42.80646 0.06530 . 1 . . . . . 101 Leu CB . 16780 1 492 . 1 1 101 101 LEU N N 15 118.20859 0.08355 . 1 . . . . . 101 Leu N . 16780 1 493 . 1 1 102 102 THR H H 1 8.90279 0.01713 . 1 . . . . . 102 Thr H . 16780 1 494 . 1 1 102 102 THR HA H 1 4.28739 0 . 1 . . . . . 102 Thr HA . 16780 1 495 . 1 1 102 102 THR C C 13 177.69261 0 . 1 . . . . . 102 Thr C . 16780 1 496 . 1 1 102 102 THR CA C 13 61.43479 0.17071 . 1 . . . . . 102 Thr CA . 16780 1 497 . 1 1 102 102 THR CB C 13 70.55145 0.13906 . 1 . . . . . 102 Thr CB . 16780 1 498 . 1 1 102 102 THR N N 15 114.86530 0.07510 . 1 . . . . . 102 Thr N . 16780 1 499 . 1 1 103 103 GLN H H 1 7.71744 0.00873 . 1 . . . . . 103 Gln H . 16780 1 500 . 1 1 103 103 GLN HA H 1 3.33433 0 . 1 . . . . . 103 Gln HA . 16780 1 501 . 1 1 103 103 GLN C C 13 177.95769 0 . 1 . . . . . 103 Gln C . 16780 1 502 . 1 1 103 103 GLN CA C 13 61.08676 0.29320 . 1 . . . . . 103 Gln CA . 16780 1 503 . 1 1 103 103 GLN CB C 13 32.44411 0 . 1 . . . . . 103 Gln CB . 16780 1 504 . 1 1 103 103 GLN N N 15 116.70517 0.12503 . 1 . . . . . 103 Gln N . 16780 1 505 . 1 1 104 104 ASP H H 1 8.13958 0.00557 . 1 . . . . . 104 Asp H . 16780 1 506 . 1 1 104 104 ASP HA H 1 4.89433 0 . 1 . . . . . 104 Asp HA . 16780 1 507 . 1 1 104 104 ASP C C 13 178.84344 0 . 1 . . . . . 104 Asp C . 16780 1 508 . 1 1 104 104 ASP CA C 13 58.05878 0.00326 . 1 . . . . . 104 Asp CA . 16780 1 509 . 1 1 104 104 ASP CB C 13 40.38176 0.05179 . 1 . . . . . 104 Asp CB . 16780 1 510 . 1 1 104 104 ASP N N 15 115.91450 0.02174 . 1 . . . . . 104 Asp N . 16780 1 511 . 1 1 105 105 GLU H H 1 7.26845 0.00555 . 1 . . . . . 105 Glu H . 16780 1 512 . 1 1 105 105 GLU HA H 1 3.80132 0 . 1 . . . . . 105 Glu HA . 16780 1 513 . 1 1 105 105 GLU C C 13 179.28616 0 . 1 . . . . . 105 Glu C . 16780 1 514 . 1 1 105 105 GLU CA C 13 58.68502 0 . 1 . . . . . 105 Glu CA . 16780 1 515 . 1 1 105 105 GLU CB C 13 31.42180 0.05290 . 1 . . . . . 105 Glu CB . 16780 1 516 . 1 1 105 105 GLU N N 15 117.79908 0.03430 . 1 . . . . . 105 Glu N . 16780 1 517 . 1 1 106 106 ARG H H 1 7.84209 0.00887 . 1 . . . . . 106 Arg H . 16780 1 518 . 1 1 106 106 ARG HA H 1 3.43779 0 . 1 . . . . . 106 Arg HA . 16780 1 519 . 1 1 106 106 ARG C C 13 177.47336 0 . 1 . . . . . 106 Arg C . 16780 1 520 . 1 1 106 106 ARG CA C 13 59.06884 0.05376 . 1 . . . . . 106 Arg CA . 16780 1 521 . 1 1 106 106 ARG CB C 13 28.40575 0.00112 . 1 . . . . . 106 Arg CB . 16780 1 522 . 1 1 106 106 ARG N N 15 118.68236 0.03794 . 1 . . . . . 106 Arg N . 16780 1 523 . 1 1 107 107 PHE H H 1 7.55140 0.00925 . 1 . . . . . 107 Phe H . 16780 1 524 . 1 1 107 107 PHE HA H 1 4.11506 0 . 1 . . . . . 107 Phe HA . 16780 1 525 . 1 1 107 107 PHE C C 13 179.03355 0 . 1 . . . . . 107 Phe C . 16780 1 526 . 1 1 107 107 PHE CA C 13 63.51235 0.02780 . 1 . . . . . 107 Phe CA . 16780 1 527 . 1 1 107 107 PHE CB C 13 39.14960 0.08289 . 1 . . . . . 107 Phe CB . 16780 1 528 . 1 1 107 107 PHE N N 15 113.79285 0.03139 . 1 . . . . . 107 Phe N . 16780 1 529 . 1 1 108 108 GLU H H 1 7.43939 0.00744 . 1 . . . . . 108 Glu H . 16780 1 530 . 1 1 108 108 GLU HA H 1 4.28744 0 . 1 . . . . . 108 Glu HA . 16780 1 531 . 1 1 108 108 GLU C C 13 176.65364 0 . 1 . . . . . 108 Glu C . 16780 1 532 . 1 1 108 108 GLU CA C 13 57.91105 0.00780 . 1 . . . . . 108 Glu CA . 16780 1 533 . 1 1 108 108 GLU CB C 13 29.59331 0.02568 . 1 . . . . . 108 Glu CB . 16780 1 534 . 1 1 108 108 GLU N N 15 117.04328 0.02731 . 1 . . . . . 108 Glu N . 16780 1 535 . 1 1 109 109 LEU H H 1 7.09619 0.00618 . 1 . . . . . 109 Leu H . 16780 1 536 . 1 1 109 109 LEU HA H 1 4.05599 0 . 1 . . . . . 109 Leu HA . 16780 1 537 . 1 1 109 109 LEU C C 13 175.99754 0 . 1 . . . . . 109 Leu C . 16780 1 538 . 1 1 109 109 LEU CA C 13 55.83306 0.02548 . 1 . . . . . 109 Leu CA . 16780 1 539 . 1 1 109 109 LEU CB C 13 42.92162 0.09729 . 1 . . . . . 109 Leu CB . 16780 1 540 . 1 1 109 109 LEU N N 15 116.99163 0.01912 . 1 . . . . . 109 Leu N . 16780 1 541 . 1 1 110 110 ALA H H 1 7.75115 0.00602 . 1 . . . . . 110 Ala H . 16780 1 542 . 1 1 110 110 ALA C C 13 173.07939 0 . 1 . . . . . 110 Ala C . 16780 1 543 . 1 1 110 110 ALA CA C 13 50.54013 0.06937 . 1 . . . . . 110 Ala CA . 16780 1 544 . 1 1 110 110 ALA CB C 13 23.09622 0.01976 . 1 . . . . . 110 Ala CB . 16780 1 545 . 1 1 110 110 ALA N N 15 120.58097 0.03160 . 1 . . . . . 110 Ala N . 16780 1 546 . 1 1 111 111 ALA H H 1 7.09274 0.00893 . 1 . . . . . 111 Ala H . 16780 1 547 . 1 1 111 111 ALA HA H 1 4.61764 0 . 1 . . . . . 111 Ala HA . 16780 1 548 . 1 1 111 111 ALA C C 13 177.21633 0 . 1 . . . . . 111 Ala C . 16780 1 549 . 1 1 111 111 ALA CA C 13 50.58362 0.27482 . 1 . . . . . 111 Ala CA . 16780 1 550 . 1 1 111 111 ALA CB C 13 20.61667 0.17280 . 1 . . . . . 111 Ala CB . 16780 1 551 . 1 1 111 111 ALA N N 15 119.85885 0.06163 . 1 . . . . . 111 Ala N . 16780 1 552 . 1 1 112 112 TRP H H 1 8.08705 0.00991 . 1 . . . . . 112 Trp H . 16780 1 553 . 1 1 112 112 TRP HA H 1 5.21977 0 . 1 . . . . . 112 Trp HA . 16780 1 554 . 1 1 112 112 TRP C C 13 175.66390 0 . 1 . . . . . 112 Trp C . 16780 1 555 . 1 1 112 112 TRP CA C 13 55.18797 0.09487 . 1 . . . . . 112 Trp CA . 16780 1 556 . 1 1 112 112 TRP CB C 13 32.95239 0.08721 . 1 . . . . . 112 Trp CB . 16780 1 557 . 1 1 112 112 TRP N N 15 119.83836 0.09480 . 1 . . . . . 112 Trp N . 16780 1 558 . 1 1 113 113 GLU H H 1 9.99409 0.01278 . 1 . . . . . 113 Glu H . 16780 1 559 . 1 1 113 113 GLU HA H 1 4.72572 0 . 1 . . . . . 113 Glu HA . 16780 1 560 . 1 1 113 113 GLU C C 13 173.85733 0 . 1 . . . . . 113 Glu C . 16780 1 561 . 1 1 113 113 GLU CA C 13 53.45536 0.01463 . 1 . . . . . 113 Glu CA . 16780 1 562 . 1 1 113 113 GLU CB C 13 33.20086 0.08496 . 1 . . . . . 113 Glu CB . 16780 1 563 . 1 1 113 113 GLU N N 15 121.98132 0.08354 . 1 . . . . . 113 Glu N . 16780 1 564 . 1 1 114 114 ILE H H 1 7.77848 0.00623 . 1 . . . . . 114 Ile H . 16780 1 565 . 1 1 114 114 ILE HA H 1 3.36048 0 . 1 . . . . . 114 Ile HA . 16780 1 566 . 1 1 114 114 ILE C C 13 175.56742 0 . 1 . . . . . 114 Ile C . 16780 1 567 . 1 1 114 114 ILE CA C 13 60.03926 0.00501 . 1 . . . . . 114 Ile CA . 16780 1 568 . 1 1 114 114 ILE CB C 13 41.01774 0.02743 . 1 . . . . . 114 Ile CB . 16780 1 569 . 1 1 114 114 ILE N N 15 116.77572 0.03644 . 1 . . . . . 114 Ile N . 16780 1 570 . 1 1 115 115 LEU H H 1 9.00138 0.00996 . 1 . . . . . 115 Leu H . 16780 1 571 . 1 1 115 115 LEU HA H 1 4.56193 0 . 1 . . . . . 115 Leu HA . 16780 1 572 . 1 1 115 115 LEU C C 13 174.38474 0 . 1 . . . . . 115 Leu C . 16780 1 573 . 1 1 115 115 LEU CA C 13 54.90130 0.02106 . 1 . . . . . 115 Leu CA . 16780 1 574 . 1 1 115 115 LEU CB C 13 42.16726 0.08822 . 1 . . . . . 115 Leu CB . 16780 1 575 . 1 1 115 115 LEU N N 15 126.23888 0.06893 . 1 . . . . . 115 Leu N . 16780 1 576 . 1 1 116 116 ALA H H 1 8.61187 0.01118 . 1 . . . . . 116 Ala H . 16780 1 577 . 1 1 116 116 ALA HA H 1 4.47906 0 . 1 . . . . . 116 Ala HA . 16780 1 578 . 1 1 116 116 ALA C C 13 179.03888 0 . 1 . . . . . 116 Ala C . 16780 1 579 . 1 1 116 116 ALA CA C 13 53.34007 0.07416 . 1 . . . . . 116 Ala CA . 16780 1 580 . 1 1 116 116 ALA CB C 13 22.53952 0.05662 . 1 . . . . . 116 Ala CB . 16780 1 581 . 1 1 116 116 ALA N N 15 122.65153 0.04096 . 1 . . . . . 116 Ala N . 16780 1 582 . 1 1 117 117 THR H H 1 9.75922 0.00994 . 1 . . . . . 117 Thr H . 16780 1 583 . 1 1 117 117 THR HA H 1 3.95406 0 . 1 . . . . . 117 Thr HA . 16780 1 584 . 1 1 117 117 THR C C 13 177.22383 0 . 1 . . . . . 117 Thr C . 16780 1 585 . 1 1 117 117 THR CA C 13 64.19068 0.00244 . 1 . . . . . 117 Thr CA . 16780 1 586 . 1 1 117 117 THR CB C 13 71.42855 0.09832 . 1 . . . . . 117 Thr CB . 16780 1 587 . 1 1 117 117 THR N N 15 110.91230 0.13895 . 1 . . . . . 117 Thr N . 16780 1 588 . 1 1 118 118 GLY H H 1 8.05454 0.00903 . 1 . . . . . 118 Gly H . 16780 1 589 . 1 1 118 118 GLY C C 13 173.10574 0 . 1 . . . . . 118 Gly C . 16780 1 590 . 1 1 118 118 GLY CA C 13 44.47748 0.02563 . 1 . . . . . 118 Gly CA . 16780 1 591 . 1 1 118 118 GLY N N 15 110.34450 0.03946 . 1 . . . . . 118 Gly N . 16780 1 592 . 1 1 119 119 ALA H H 1 8.63624 0.01020 . 1 . . . . . 119 Ala H . 16780 1 593 . 1 1 119 119 ALA HA H 1 4.05913 0 . 1 . . . . . 119 Ala HA . 16780 1 594 . 1 1 119 119 ALA CA C 13 50.88904 0 . 1 . . . . . 119 Ala CA . 16780 1 595 . 1 1 119 119 ALA CB C 13 17.58416 0 . 1 . . . . . 119 Ala CB . 16780 1 596 . 1 1 119 119 ALA N N 15 125.76087 0.03901 . 1 . . . . . 119 Ala N . 16780 1 597 . 1 1 120 120 PRO C C 13 175.93037 0 . 1 . . . . . 120 Pro C . 16780 1 598 . 1 1 120 120 PRO CA C 13 63.72546 0.06714 . 1 . . . . . 120 Pro CA . 16780 1 599 . 1 1 120 120 PRO CB C 13 32.10513 0.07178 . 1 . . . . . 120 Pro CB . 16780 1 600 . 1 1 121 121 VAL H H 1 9.04452 0.00970 . 1 . . . . . 121 Val H . 16780 1 601 . 1 1 121 121 VAL C C 13 175.42789 0 . 1 . . . . . 121 Val C . 16780 1 602 . 1 1 121 121 VAL CA C 13 60.88254 0.05776 . 1 . . . . . 121 Val CA . 16780 1 603 . 1 1 121 121 VAL CB C 13 33.34393 0.03864 . 1 . . . . . 121 Val CB . 16780 1 604 . 1 1 121 121 VAL N N 15 126.62955 0.01110 . 1 . . . . . 121 Val N . 16780 1 605 . 1 1 122 122 LEU H H 1 8.15552 0.00934 . 1 . . . . . 122 Leu H . 16780 1 606 . 1 1 122 122 LEU HA H 1 3.19293 0 . 1 . . . . . 122 Leu HA . 16780 1 607 . 1 1 122 122 LEU C C 13 176.87075 0 . 1 . . . . . 122 Leu C . 16780 1 608 . 1 1 122 122 LEU CA C 13 54.50291 0.01025 . 1 . . . . . 122 Leu CA . 16780 1 609 . 1 1 122 122 LEU CB C 13 42.94996 0.00348 . 1 . . . . . 122 Leu CB . 16780 1 610 . 1 1 122 122 LEU N N 15 130.25954 0.01719 . 1 . . . . . 122 Leu N . 16780 1 611 . 1 1 123 123 LYS H H 1 7.84743 0.00835 . 1 . . . . . 123 Lys H . 16780 1 612 . 1 1 123 123 LYS HA H 1 3.79184 0 . 1 . . . . . 123 Lys HA . 16780 1 613 . 1 1 123 123 LYS C C 13 177.14123 0 . 1 . . . . . 123 Lys C . 16780 1 614 . 1 1 123 123 LYS CA C 13 58.06613 0.02492 . 1 . . . . . 123 Lys CA . 16780 1 615 . 1 1 123 123 LYS CB C 13 31.53893 0.00634 . 1 . . . . . 123 Lys CB . 16780 1 616 . 1 1 123 123 LYS N N 15 130.26188 0.03317 . 1 . . . . . 123 Lys N . 16780 1 617 . 1 1 124 124 GLY H H 1 8.01123 0.00860 . 1 . . . . . 124 Gly H . 16780 1 618 . 1 1 124 124 GLY C C 13 174.07129 0 . 1 . . . . . 124 Gly C . 16780 1 619 . 1 1 124 124 GLY CA C 13 44.71317 0.07180 . 1 . . . . . 124 Gly CA . 16780 1 620 . 1 1 124 124 GLY N N 15 111.10011 0.04263 . 1 . . . . . 124 Gly N . 16780 1 621 . 1 1 125 125 ALA H H 1 6.81133 0.00756 . 1 . . . . . 125 Ala H . 16780 1 622 . 1 1 125 125 ALA HA H 1 3.84178 0 . 1 . . . . . 125 Ala HA . 16780 1 623 . 1 1 125 125 ALA C C 13 177.37724 0 . 1 . . . . . 125 Ala C . 16780 1 624 . 1 1 125 125 ALA CA C 13 52.73687 0.05861 . 1 . . . . . 125 Ala CA . 16780 1 625 . 1 1 125 125 ALA CB C 13 18.33452 0.03022 . 1 . . . . . 125 Ala CB . 16780 1 626 . 1 1 125 125 ALA N N 15 119.67748 0.03807 . 1 . . . . . 125 Ala N . 16780 1 627 . 1 1 126 126 LEU H H 1 8.00059 0.01886 . 1 . . . . . 126 Leu H . 16780 1 628 . 1 1 126 126 LEU HA H 1 4.44296 0 . 1 . . . . . 126 Leu HA . 16780 1 629 . 1 1 126 126 LEU C C 13 178.73663 0 . 1 . . . . . 126 Leu C . 16780 1 630 . 1 1 126 126 LEU CA C 13 57.58028 0.03210 . 1 . . . . . 126 Leu CA . 16780 1 631 . 1 1 126 126 LEU CB C 13 43.88673 0.08295 . 1 . . . . . 126 Leu CB . 16780 1 632 . 1 1 126 126 LEU N N 15 122.18971 0.03200 . 1 . . . . . 126 Leu N . 16780 1 633 . 1 1 127 127 ALA H H 1 7.57410 0.01615 . 1 . . . . . 127 Ala H . 16780 1 634 . 1 1 127 127 ALA HA H 1 4.51446 0 . 1 . . . . . 127 Ala HA . 16780 1 635 . 1 1 127 127 ALA C C 13 173.61126 0 . 1 . . . . . 127 Ala C . 16780 1 636 . 1 1 127 127 ALA CA C 13 51.61659 0.03844 . 1 . . . . . 127 Ala CA . 16780 1 637 . 1 1 127 127 ALA CB C 13 22.33659 0.03967 . 1 . . . . . 127 Ala CB . 16780 1 638 . 1 1 127 127 ALA N N 15 117.45016 0.17590 . 1 . . . . . 127 Ala N . 16780 1 639 . 1 1 128 128 ALA H H 1 8.16654 0.00843 . 1 . . . . . 128 Ala H . 16780 1 640 . 1 1 128 128 ALA HA H 1 5.35283 0 . 1 . . . . . 128 Ala HA . 16780 1 641 . 1 1 128 128 ALA C C 13 174.88251 0 . 1 . . . . . 128 Ala C . 16780 1 642 . 1 1 128 128 ALA CA C 13 51.36259 0.08500 . 1 . . . . . 128 Ala CA . 16780 1 643 . 1 1 128 128 ALA CB C 13 23.15892 0.07625 . 1 . . . . . 128 Ala CB . 16780 1 644 . 1 1 128 128 ALA N N 15 122.08282 0.08541 . 1 . . . . . 128 Ala N . 16780 1 645 . 1 1 129 129 PHE H H 1 8.64930 0.00644 . 1 . . . . . 129 Phe H . 16780 1 646 . 1 1 129 129 PHE HA H 1 4.83301 0 . 1 . . . . . 129 Phe HA . 16780 1 647 . 1 1 129 129 PHE C C 13 173.60751 0 . 1 . . . . . 129 Phe C . 16780 1 648 . 1 1 129 129 PHE CA C 13 55.52656 0.02915 . 1 . . . . . 129 Phe CA . 16780 1 649 . 1 1 129 129 PHE CB C 13 40.49371 0.02545 . 1 . . . . . 129 Phe CB . 16780 1 650 . 1 1 129 129 PHE N N 15 117.52269 0.03424 . 1 . . . . . 129 Phe N . 16780 1 651 . 1 1 130 130 ASP H H 1 9.09131 0.00972 . 1 . . . . . 130 Asp H . 16780 1 652 . 1 1 130 130 ASP HA H 1 5.02293 0 . 1 . . . . . 130 Asp HA . 16780 1 653 . 1 1 130 130 ASP C C 13 176.50043 0 . 1 . . . . . 130 Asp C . 16780 1 654 . 1 1 130 130 ASP CA C 13 53.75932 0.02559 . 1 . . . . . 130 Asp CA . 16780 1 655 . 1 1 130 130 ASP CB C 13 43.09353 0.05986 . 1 . . . . . 130 Asp CB . 16780 1 656 . 1 1 130 130 ASP N N 15 127.91931 0.02859 . 1 . . . . . 130 Asp N . 16780 1 657 . 1 1 131 131 CYS H H 1 9.36665 0.00857 . 1 . . . . . 131 Cys H . 16780 1 658 . 1 1 131 131 CYS HA H 1 5.34594 0 . 1 . . . . . 131 Cys HA . 16780 1 659 . 1 1 131 131 CYS C C 13 173.59003 0 . 1 . . . . . 131 Cys C . 16780 1 660 . 1 1 131 131 CYS CA C 13 57.74349 0.06399 . 1 . . . . . 131 Cys CA . 16780 1 661 . 1 1 131 131 CYS CB C 13 31.55144 0.01286 . 1 . . . . . 131 Cys CB . 16780 1 662 . 1 1 131 131 CYS N N 15 122.77122 0.05528 . 1 . . . . . 131 Cys N . 16780 1 663 . 1 1 132 132 ARG H H 1 8.47170 0.00948 . 1 . . . . . 132 Arg H . 16780 1 664 . 1 1 132 132 ARG HA H 1 4.81897 0 . 1 . . . . . 132 Arg HA . 16780 1 665 . 1 1 132 132 ARG C C 13 175.66184 0 . 1 . . . . . 132 Arg C . 16780 1 666 . 1 1 132 132 ARG CA C 13 53.79538 0.00680 . 1 . . . . . 132 Arg CA . 16780 1 667 . 1 1 132 132 ARG CB C 13 32.45083 0.01539 . 1 . . . . . 132 Arg CB . 16780 1 668 . 1 1 132 132 ARG N N 15 119.44331 0.04257 . 1 . . . . . 132 Arg N . 16780 1 669 . 1 1 133 133 VAL H H 1 8.30561 0.01032 . 1 . . . . . 133 Val H . 16780 1 670 . 1 1 133 133 VAL HA H 1 4.09732 0 . 1 . . . . . 133 Val HA . 16780 1 671 . 1 1 133 133 VAL C C 13 176.73678 0 . 1 . . . . . 133 Val C . 16780 1 672 . 1 1 133 133 VAL CA C 13 64.44122 0.07841 . 1 . . . . . 133 Val CA . 16780 1 673 . 1 1 133 133 VAL CB C 13 32.02157 0 . 1 . . . . . 133 Val CB . 16780 1 674 . 1 1 133 133 VAL N N 15 124.73015 0.04052 . 1 . . . . . 133 Val N . 16780 1 675 . 1 1 134 134 VAL H H 1 9.20251 0.01091 . 1 . . . . . 134 Val H . 16780 1 676 . 1 1 134 134 VAL HA H 1 4.54560 0 . 1 . . . . . 134 Val HA . 16780 1 677 . 1 1 134 134 VAL C C 13 176.19126 0 . 1 . . . . . 134 Val C . 16780 1 678 . 1 1 134 134 VAL CA C 13 61.61046 0.03697 . 1 . . . . . 134 Val CA . 16780 1 679 . 1 1 134 134 VAL CB C 13 33.54153 0.01573 . 1 . . . . . 134 Val CB . 16780 1 680 . 1 1 134 134 VAL N N 15 120.98312 0.15962 . 1 . . . . . 134 Val N . 16780 1 681 . 1 1 135 135 SER H H 1 7.53594 0.00865 . 1 . . . . . 135 Ser H . 16780 1 682 . 1 1 135 135 SER HA H 1 4.58508 0 . 1 . . . . . 135 Ser HA . 16780 1 683 . 1 1 135 135 SER C C 13 172.55864 0 . 1 . . . . . 135 Ser C . 16780 1 684 . 1 1 135 135 SER CA C 13 58.95538 0.07744 . 1 . . . . . 135 Ser CA . 16780 1 685 . 1 1 135 135 SER CB C 13 64.84451 0.20076 . 1 . . . . . 135 Ser CB . 16780 1 686 . 1 1 135 135 SER N N 15 114.70739 0.02142 . 1 . . . . . 135 Ser N . 16780 1 687 . 1 1 136 136 VAL H H 1 8.22538 0.01285 . 1 . . . . . 136 Val H . 16780 1 688 . 1 1 136 136 VAL HA H 1 4.96872 0 . 1 . . . . . 136 Val HA . 16780 1 689 . 1 1 136 136 VAL C C 13 175.29775 0 . 1 . . . . . 136 Val C . 16780 1 690 . 1 1 136 136 VAL CA C 13 61.61467 0.03628 . 1 . . . . . 136 Val CA . 16780 1 691 . 1 1 136 136 VAL CB C 13 34.43082 0.08107 . 1 . . . . . 136 Val CB . 16780 1 692 . 1 1 136 136 VAL N N 15 124.68295 0.06823 . 1 . . . . . 136 Val N . 16780 1 693 . 1 1 137 137 GLN H H 1 9.44547 0.00823 . 1 . . . . . 137 Gln H . 16780 1 694 . 1 1 137 137 GLN C C 13 174.65125 0 . 1 . . . . . 137 Gln C . 16780 1 695 . 1 1 137 137 GLN CA C 13 53.83952 0.04372 . 1 . . . . . 137 Gln CA . 16780 1 696 . 1 1 137 137 GLN CB C 13 32.64212 0.01631 . 1 . . . . . 137 Gln CB . 16780 1 697 . 1 1 137 137 GLN N N 15 124.84357 0.03958 . 1 . . . . . 137 Gln N . 16780 1 698 . 1 1 138 138 ASP H H 1 8.62807 0.01120 . 1 . . . . . 138 Asp H . 16780 1 699 . 1 1 138 138 ASP C C 13 175.39541 0 . 1 . . . . . 138 Asp C . 16780 1 700 . 1 1 138 138 ASP CA C 13 54.54347 0.02750 . 1 . . . . . 138 Asp CA . 16780 1 701 . 1 1 138 138 ASP CB C 13 42.26099 0.01215 . 1 . . . . . 138 Asp CB . 16780 1 702 . 1 1 138 138 ASP N N 15 125.20348 0.04363 . 1 . . . . . 138 Asp N . 16780 1 703 . 1 1 139 139 HIS H H 1 8.37657 0.01165 . 1 . . . . . 139 His H . 16780 1 704 . 1 1 139 139 HIS HA H 1 5.60626 0 . 1 . . . . . 139 His HA . 16780 1 705 . 1 1 139 139 HIS CA C 13 55.72920 0 . 1 . . . . . 139 His CA . 16780 1 706 . 1 1 139 139 HIS CB C 13 31.15073 0 . 1 . . . . . 139 His CB . 16780 1 707 . 1 1 139 139 HIS N N 15 126.11083 0.08502 . 1 . . . . . 139 His N . 16780 1 708 . 1 1 140 140 SER C C 13 175.11912 0 . 1 . . . . . 140 Ser C . 16780 1 709 . 1 1 140 140 SER CA C 13 61.81262 0 . 1 . . . . . 140 Ser CA . 16780 1 710 . 1 1 141 141 THR H H 1 8.23497 0.01403 . 1 . . . . . 141 Thr H . 16780 1 711 . 1 1 141 141 THR C C 13 176.46972 0 . 1 . . . . . 141 Thr C . 16780 1 712 . 1 1 141 141 THR CA C 13 62.51385 0.06917 . 1 . . . . . 141 Thr CA . 16780 1 713 . 1 1 141 141 THR CB C 13 70.35810 0.05962 . 1 . . . . . 141 Thr CB . 16780 1 714 . 1 1 141 141 THR N N 15 111.38311 0.07299 . 1 . . . . . 141 Thr N . 16780 1 715 . 1 1 142 142 HIS H H 1 7.90140 0.00996 . 1 . . . . . 142 His H . 16780 1 716 . 1 1 142 142 HIS HA H 1 5.30284 0 . 1 . . . . . 142 His HA . 16780 1 717 . 1 1 142 142 HIS C C 13 174.97372 0 . 1 . . . . . 142 His C . 16780 1 718 . 1 1 142 142 HIS CA C 13 55.90586 0.03648 . 1 . . . . . 142 His CA . 16780 1 719 . 1 1 142 142 HIS CB C 13 34.49279 0.15788 . 1 . . . . . 142 His CB . 16780 1 720 . 1 1 142 142 HIS N N 15 123.63537 0.06521 . 1 . . . . . 142 His N . 16780 1 721 . 1 1 143 143 HIS H H 1 9.22866 0.01520 . 1 . . . . . 143 His H . 16780 1 722 . 1 1 143 143 HIS HA H 1 5.08828 0 . 1 . . . . . 143 His HA . 16780 1 723 . 1 1 143 143 HIS C C 13 175.90830 0 . 1 . . . . . 143 His C . 16780 1 724 . 1 1 143 143 HIS CA C 13 56.16766 0 . 1 . . . . . 143 His CA . 16780 1 725 . 1 1 143 143 HIS CB C 13 32.91399 0.09050 . 1 . . . . . 143 His CB . 16780 1 726 . 1 1 143 143 HIS N N 15 118.75696 0.02771 . 1 . . . . . 143 His N . 16780 1 727 . 1 1 144 144 VAL H H 1 9.22917 0.01712 . 1 . . . . . 144 Val H . 16780 1 728 . 1 1 144 144 VAL HA H 1 4.88540 0 . 1 . . . . . 144 Val HA . 16780 1 729 . 1 1 144 144 VAL C C 13 174.88767 0 . 1 . . . . . 144 Val C . 16780 1 730 . 1 1 144 144 VAL CA C 13 61.71307 0.08353 . 1 . . . . . 144 Val CA . 16780 1 731 . 1 1 144 144 VAL CB C 13 33.51852 0 . 1 . . . . . 144 Val CB . 16780 1 732 . 1 1 144 144 VAL N N 15 123.90008 0.03668 . 1 . . . . . 144 Val N . 16780 1 733 . 1 1 145 145 LEU H H 1 8.86111 0.00855 . 1 . . . . . 145 Leu H . 16780 1 734 . 1 1 145 145 LEU HA H 1 5.25367 0 . 1 . . . . . 145 Leu HA . 16780 1 735 . 1 1 145 145 LEU C C 13 175.37624 0 . 1 . . . . . 145 Leu C . 16780 1 736 . 1 1 145 145 LEU CA C 13 54.64470 0.07092 . 1 . . . . . 145 Leu CA . 16780 1 737 . 1 1 145 145 LEU CB C 13 43.76353 0.07232 . 1 . . . . . 145 Leu CB . 16780 1 738 . 1 1 145 145 LEU N N 15 128.14843 0.04437 . 1 . . . . . 145 Leu N . 16780 1 739 . 1 1 146 146 PHE H H 1 8.87123 0.00911 . 1 . . . . . 146 Phe H . 16780 1 740 . 1 1 146 146 PHE HA H 1 4.80391 0 . 1 . . . . . 146 Phe HA . 16780 1 741 . 1 1 146 146 PHE C C 13 176.16647 0 . 1 . . . . . 146 Phe C . 16780 1 742 . 1 1 146 146 PHE CA C 13 56.91561 0.02294 . 1 . . . . . 146 Phe CA . 16780 1 743 . 1 1 146 146 PHE CB C 13 40.63597 0.04680 . 1 . . . . . 146 Phe CB . 16780 1 744 . 1 1 146 146 PHE N N 15 119.73625 0.04503 . 1 . . . . . 146 Phe N . 16780 1 745 . 1 1 147 147 GLY H H 1 9.98807 0.01015 . 1 . . . . . 147 Gly H . 16780 1 746 . 1 1 147 147 GLY C C 13 174.46319 0 . 1 . . . . . 147 Gly C . 16780 1 747 . 1 1 147 147 GLY CA C 13 44.52951 0.01943 . 1 . . . . . 147 Gly CA . 16780 1 748 . 1 1 147 147 GLY N N 15 111.74405 0.03752 . 1 . . . . . 147 Gly N . 16780 1 749 . 1 1 148 148 GLU H H 1 8.71602 0.01021 . 1 . . . . . 148 Glu H . 16780 1 750 . 1 1 148 148 GLU HA H 1 4.97567 0 . 1 . . . . . 148 Glu HA . 16780 1 751 . 1 1 148 148 GLU C C 13 176.66418 0 . 1 . . . . . 148 Glu C . 16780 1 752 . 1 1 148 148 GLU CA C 13 54.57948 0.07126 . 1 . . . . . 148 Glu CA . 16780 1 753 . 1 1 148 148 GLU CB C 13 31.52932 0.04428 . 1 . . . . . 148 Glu CB . 16780 1 754 . 1 1 148 148 GLU N N 15 124.69364 0.14730 . 1 . . . . . 148 Glu N . 16780 1 755 . 1 1 149 149 VAL H H 1 7.98921 0.00667 . 1 . . . . . 149 Val H . 16780 1 756 . 1 1 149 149 VAL HA H 1 4.13674 0 . 1 . . . . . 149 Val HA . 16780 1 757 . 1 1 149 149 VAL C C 13 175.89225 0 . 1 . . . . . 149 Val C . 16780 1 758 . 1 1 149 149 VAL CA C 13 63.40231 0.03860 . 1 . . . . . 149 Val CA . 16780 1 759 . 1 1 149 149 VAL CB C 13 31.40525 0.12127 . 1 . . . . . 149 Val CB . 16780 1 760 . 1 1 149 149 VAL N N 15 124.70659 0.11797 . 1 . . . . . 149 Val N . 16780 1 761 . 1 1 150 150 VAL H H 1 9.31353 0.00723 . 1 . . . . . 150 Val H . 16780 1 762 . 1 1 150 150 VAL HA H 1 4.55596 0 . 1 . . . . . 150 Val HA . 16780 1 763 . 1 1 150 150 VAL C C 13 175.43239 0 . 1 . . . . . 150 Val C . 16780 1 764 . 1 1 150 150 VAL CA C 13 60.99172 0.04141 . 1 . . . . . 150 Val CA . 16780 1 765 . 1 1 150 150 VAL CB C 13 32.55953 0.05343 . 1 . . . . . 150 Val CB . 16780 1 766 . 1 1 150 150 VAL N N 15 120.18434 0.06804 . 1 . . . . . 150 Val N . 16780 1 767 . 1 1 151 151 GLY H H 1 7.91909 0.00722 . 1 . . . . . 151 Gly H . 16780 1 768 . 1 1 151 151 GLY HA2 H 1 3.53646 0 . 2 . . . . . 151 Gly HA . 16780 1 769 . 1 1 151 151 GLY HA3 H 1 3.53646 0 . 2 . . . . . 151 Gly HA . 16780 1 770 . 1 1 151 151 GLY C C 13 170.21753 0 . 1 . . . . . 151 Gly C . 16780 1 771 . 1 1 151 151 GLY CA C 13 45.67867 0.01452 . 1 . . . . . 151 Gly CA . 16780 1 772 . 1 1 151 151 GLY N N 15 108.58496 0.05359 . 1 . . . . . 151 Gly N . 16780 1 773 . 1 1 152 152 LEU H H 1 8.54635 0.01498 . 1 . . . . . 152 Leu H . 16780 1 774 . 1 1 152 152 LEU HA H 1 5.16915 0 . 1 . . . . . 152 Leu HA . 16780 1 775 . 1 1 152 152 LEU C C 13 175.19726 0 . 1 . . . . . 152 Leu C . 16780 1 776 . 1 1 152 152 LEU CA C 13 54.17547 0.06585 . 1 . . . . . 152 Leu CA . 16780 1 777 . 1 1 152 152 LEU CB C 13 47.74102 0.02589 . 1 . . . . . 152 Leu CB . 16780 1 778 . 1 1 152 152 LEU N N 15 122.71928 0.02902 . 1 . . . . . 152 Leu N . 16780 1 779 . 1 1 153 153 SER H H 1 8.27315 0.00801 . 1 . . . . . 153 Ser H . 16780 1 780 . 1 1 153 153 SER HA H 1 4.42046 0 . 1 . . . . . 153 Ser HA . 16780 1 781 . 1 1 153 153 SER C C 13 172.56662 0 . 1 . . . . . 153 Ser C . 16780 1 782 . 1 1 153 153 SER CA C 13 57.02066 0.08153 . 1 . . . . . 153 Ser CA . 16780 1 783 . 1 1 153 153 SER CB C 13 65.68067 0 . 1 . . . . . 153 Ser CB . 16780 1 784 . 1 1 153 153 SER N N 15 114.93842 0.06332 . 1 . . . . . 153 Ser N . 16780 1 785 . 1 1 154 154 SER H H 1 7.60701 0.01165 . 1 . . . . . 154 Ser H . 16780 1 786 . 1 1 154 154 SER C C 13 172.55647 0 . 1 . . . . . 154 Ser C . 16780 1 787 . 1 1 154 154 SER CA C 13 58.34854 0.04899 . 1 . . . . . 154 Ser CA . 16780 1 788 . 1 1 154 154 SER CB C 13 64.94666 0.09451 . 1 . . . . . 154 Ser CB . 16780 1 789 . 1 1 154 154 SER N N 15 113.47295 0.01133 . 1 . . . . . 154 Ser N . 16780 1 790 . 1 1 155 155 HIS H H 1 7.81251 0.01245 . 1 . . . . . 155 His H . 16780 1 791 . 1 1 155 155 HIS CA C 13 55.64263 0 . 1 . . . . . 155 His CA . 16780 1 792 . 1 1 155 155 HIS CB C 13 31.56563 0 . 1 . . . . . 155 His CB . 16780 1 793 . 1 1 155 155 HIS N N 15 120.37247 0.02958 . 1 . . . . . 155 His N . 16780 1 794 . 1 1 156 156 ALA H H 1 8.02369 0.01272 . 1 . . . . . 156 Ala H . 16780 1 795 . 1 1 156 156 ALA C C 13 176.48578 0 . 1 . . . . . 156 Ala C . 16780 1 796 . 1 1 156 156 ALA CA C 13 52.26517 0.06776 . 1 . . . . . 156 Ala CA . 16780 1 797 . 1 1 156 156 ALA CB C 13 17.77780 0.06009 . 1 . . . . . 156 Ala CB . 16780 1 798 . 1 1 156 156 ALA N N 15 126.58702 0.00267 . 1 . . . . . 156 Ala N . 16780 1 799 . 1 1 157 157 GLU H H 1 6.79150 0.01069 . 1 . . . . . 157 Glu H . 16780 1 800 . 1 1 157 157 GLU C C 13 175.67146 0 . 1 . . . . . 157 Glu C . 16780 1 801 . 1 1 157 157 GLU CA C 13 55.00052 0.04978 . 1 . . . . . 157 Glu CA . 16780 1 802 . 1 1 157 157 GLU CB C 13 32.22708 0.00578 . 1 . . . . . 157 Glu CB . 16780 1 803 . 1 1 157 157 GLU N N 15 121.22816 0.13114 . 1 . . . . . 157 Glu N . 16780 1 804 . 1 1 158 158 GLU H H 1 8.30197 0.01459 . 1 . . . . . 158 Glu H . 16780 1 805 . 1 1 158 158 GLU HA H 1 4.03211 0 . 1 . . . . . 158 Glu HA . 16780 1 806 . 1 1 158 158 GLU C C 13 177.47247 0 . 1 . . . . . 158 Glu C . 16780 1 807 . 1 1 158 158 GLU CA C 13 59.18712 0.04570 . 1 . . . . . 158 Glu CA . 16780 1 808 . 1 1 158 158 GLU CB C 13 31.23948 0.01003 . 1 . . . . . 158 Glu CB . 16780 1 809 . 1 1 158 158 GLU N N 15 117.82753 0.07420 . 1 . . . . . 158 Glu N . 16780 1 810 . 1 1 159 159 GLU H H 1 8.12017 0.00510 . 1 . . . . . 159 Glu H . 16780 1 811 . 1 1 159 159 GLU HA H 1 4.89433 0 . 1 . . . . . 159 Glu HA . 16780 1 812 . 1 1 159 159 GLU C C 13 175.15776 0 . 1 . . . . . 159 Glu C . 16780 1 813 . 1 1 159 159 GLU CA C 13 54.53489 0.02796 . 1 . . . . . 159 Glu CA . 16780 1 814 . 1 1 159 159 GLU CB C 13 34.67839 0.02847 . 1 . . . . . 159 Glu CB . 16780 1 815 . 1 1 159 159 GLU N N 15 114.91448 0.06132 . 1 . . . . . 159 Glu N . 16780 1 816 . 1 1 160 160 ALA H H 1 9.06501 0.01294 . 1 . . . . . 160 Ala H . 16780 1 817 . 1 1 160 160 ALA HA H 1 4.54610 0 . 1 . . . . . 160 Ala HA . 16780 1 818 . 1 1 160 160 ALA C C 13 175.95177 0 . 1 . . . . . 160 Ala C . 16780 1 819 . 1 1 160 160 ALA CA C 13 50.80245 0.03266 . 1 . . . . . 160 Ala CA . 16780 1 820 . 1 1 160 160 ALA CB C 13 22.20939 0.03885 . 1 . . . . . 160 Ala CB . 16780 1 821 . 1 1 160 160 ALA N N 15 124.09603 0.05781 . 1 . . . . . 160 Ala N . 16780 1 822 . 1 1 161 161 LEU H H 1 7.50084 0.00687 . 1 . . . . . 161 Leu H . 16780 1 823 . 1 1 161 161 LEU HA H 1 4.99675 0 . 1 . . . . . 161 Leu HA . 16780 1 824 . 1 1 161 161 LEU C C 13 175.92040 0 . 1 . . . . . 161 Leu C . 16780 1 825 . 1 1 161 161 LEU CA C 13 54.33444 0 . 1 . . . . . 161 Leu CA . 16780 1 826 . 1 1 161 161 LEU CB C 13 44.27130 0.04773 . 1 . . . . . 161 Leu CB . 16780 1 827 . 1 1 161 161 LEU N N 15 121.56265 0.05877 . 1 . . . . . 161 Leu N . 16780 1 828 . 1 1 162 162 ILE H H 1 9.15653 0.01176 . 1 . . . . . 162 Ile H . 16780 1 829 . 1 1 162 162 ILE HA H 1 4.84337 0 . 1 . . . . . 162 Ile HA . 16780 1 830 . 1 1 162 162 ILE C C 13 174.05560 0 . 1 . . . . . 162 Ile C . 16780 1 831 . 1 1 162 162 ILE CA C 13 58.65807 0 . 1 . . . . . 162 Ile CA . 16780 1 832 . 1 1 162 162 ILE CB C 13 42.13632 0 . 1 . . . . . 162 Ile CB . 16780 1 833 . 1 1 162 162 ILE N N 15 129.50640 0.09734 . 1 . . . . . 162 Ile N . 16780 1 834 . 1 1 163 163 TYR H H 1 9.62570 0.01850 . 1 . . . . . 163 Tyr H . 16780 1 835 . 1 1 163 163 TYR HA H 1 5.16032 0 . 1 . . . . . 163 Tyr HA . 16780 1 836 . 1 1 163 163 TYR C C 13 174.87080 0 . 1 . . . . . 163 Tyr C . 16780 1 837 . 1 1 163 163 TYR CA C 13 58.32807 0.00124 . 1 . . . . . 163 Tyr CA . 16780 1 838 . 1 1 163 163 TYR CB C 13 40.57778 0.07188 . 1 . . . . . 163 Tyr CB . 16780 1 839 . 1 1 163 163 TYR N N 15 130.48729 0.13429 . 1 . . . . . 163 Tyr N . 16780 1 840 . 1 1 164 164 LEU H H 1 8.26174 0.01155 . 1 . . . . . 164 Leu H . 16780 1 841 . 1 1 164 164 LEU HA H 1 4.54613 0 . 1 . . . . . 164 Leu HA . 16780 1 842 . 1 1 164 164 LEU C C 13 175.41784 0 . 1 . . . . . 164 Leu C . 16780 1 843 . 1 1 164 164 LEU CA C 13 54.96323 0.01034 . 1 . . . . . 164 Leu CA . 16780 1 844 . 1 1 164 164 LEU CB C 13 44.38467 0.06092 . 1 . . . . . 164 Leu CB . 16780 1 845 . 1 1 164 164 LEU N N 15 127.15771 0.07314 . 1 . . . . . 164 Leu N . 16780 1 846 . 1 1 165 165 ASN H H 1 9.49802 0.00898 . 1 . . . . . 165 Asn H . 16780 1 847 . 1 1 165 165 ASN C C 13 173.86659 0 . 1 . . . . . 165 Asn C . 16780 1 848 . 1 1 165 165 ASN CA C 13 54.16958 0.05863 . 1 . . . . . 165 Asn CA . 16780 1 849 . 1 1 165 165 ASN CB C 13 37.29026 0 . 1 . . . . . 165 Asn CB . 16780 1 850 . 1 1 165 165 ASN N N 15 131.09684 0.05957 . 1 . . . . . 165 Asn N . 16780 1 851 . 1 1 166 166 ARG H H 1 8.79370 0.00927 . 1 . . . . . 166 Arg H . 16780 1 852 . 1 1 166 166 ARG C C 13 173.96339 0 . 1 . . . . . 166 Arg C . 16780 1 853 . 1 1 166 166 ARG CA C 13 58.02687 0.06305 . 1 . . . . . 166 Arg CA . 16780 1 854 . 1 1 166 166 ARG CB C 13 26.62388 0 . 1 . . . . . 166 Arg CB . 16780 1 855 . 1 1 166 166 ARG N N 15 108.37236 0.05587 . 1 . . . . . 166 Arg N . 16780 1 856 . 1 1 167 167 ARG H H 1 6.60312 0.00977 . 1 . . . . . 167 Arg H . 16780 1 857 . 1 1 167 167 ARG C C 13 173.87300 0 . 1 . . . . . 167 Arg C . 16780 1 858 . 1 1 167 167 ARG CA C 13 54.55843 0.06870 . 1 . . . . . 167 Arg CA . 16780 1 859 . 1 1 167 167 ARG CB C 13 33.14727 0.05941 . 1 . . . . . 167 Arg CB . 16780 1 860 . 1 1 167 167 ARG N N 15 112.28278 0.02999 . 1 . . . . . 167 Arg N . 16780 1 861 . 1 1 168 168 TYR H H 1 8.17257 0.00905 . 1 . . . . . 168 Tyr H . 16780 1 862 . 1 1 168 168 TYR C C 13 176.48219 0 . 1 . . . . . 168 Tyr C . 16780 1 863 . 1 1 168 168 TYR CA C 13 59.43478 0.08945 . 1 . . . . . 168 Tyr CA . 16780 1 864 . 1 1 168 168 TYR CB C 13 39.87166 0.10148 . 1 . . . . . 168 Tyr CB . 16780 1 865 . 1 1 168 168 TYR N N 15 117.73098 0.06322 . 1 . . . . . 168 Tyr N . 16780 1 866 . 1 1 169 169 HIS H H 1 9.50362 0.02770 . 1 . . . . . 169 His H . 16780 1 867 . 1 1 169 169 HIS C C 13 173.33844 0 . 1 . . . . . 169 His C . 16780 1 868 . 1 1 169 169 HIS CA C 13 53.89509 0.05416 . 1 . . . . . 169 His CA . 16780 1 869 . 1 1 169 169 HIS CB C 13 34.10048 0.02923 . 1 . . . . . 169 His CB . 16780 1 870 . 1 1 169 169 HIS N N 15 117.96213 0.10135 . 1 . . . . . 169 His N . 16780 1 871 . 1 1 170 170 LYS H H 1 8.55421 0.02241 . 1 . . . . . 170 Lys H . 16780 1 872 . 1 1 170 170 LYS HA H 1 5.22459 0 . 1 . . . . . 170 Lys HA . 16780 1 873 . 1 1 170 170 LYS C C 13 175.11419 0 . 1 . . . . . 170 Lys C . 16780 1 874 . 1 1 170 170 LYS CA C 13 55.26976 0.03633 . 1 . . . . . 170 Lys CA . 16780 1 875 . 1 1 170 170 LYS CB C 13 34.43750 0.07424 . 1 . . . . . 170 Lys CB . 16780 1 876 . 1 1 170 170 LYS N N 15 120.76627 0.09987 . 1 . . . . . 170 Lys N . 16780 1 877 . 1 1 171 171 LEU H H 1 8.36466 0.00961 . 1 . . . . . 171 Leu H . 16780 1 878 . 1 1 171 171 LEU HA H 1 4.59258 0 . 1 . . . . . 171 Leu HA . 16780 1 879 . 1 1 171 171 LEU C C 13 174.38590 0 . 1 . . . . . 171 Leu C . 16780 1 880 . 1 1 171 171 LEU CA C 13 53.26000 0.03701 . 1 . . . . . 171 Leu CA . 16780 1 881 . 1 1 171 171 LEU CB C 13 46.62482 0.07960 . 1 . . . . . 171 Leu CB . 16780 1 882 . 1 1 171 171 LEU N N 15 122.80281 0.11656 . 1 . . . . . 171 Leu N . 16780 1 883 . 1 1 172 172 GLU H H 1 8.67002 0.01579 . 1 . . . . . 172 Glu H . 16780 1 884 . 1 1 172 172 GLU HA H 1 4.46143 0 . 1 . . . . . 172 Glu HA . 16780 1 885 . 1 1 172 172 GLU C C 13 174.63182 0 . 1 . . . . . 172 Glu C . 16780 1 886 . 1 1 172 172 GLU CA C 13 57.00580 0.06764 . 1 . . . . . 172 Glu CA . 16780 1 887 . 1 1 172 172 GLU CB C 13 29.67619 0.06358 . 1 . . . . . 172 Glu CB . 16780 1 888 . 1 1 172 172 GLU N N 15 128.63567 0.08954 . 1 . . . . . 172 Glu N . 16780 1 889 . 1 1 173 173 LEU H H 1 7.56984 0.01254 . 1 . . . . . 173 Leu H . 16780 1 890 . 1 1 173 173 LEU HA H 1 3.64178 0 . 1 . . . . . 173 Leu HA . 16780 1 891 . 1 1 173 173 LEU CA C 13 60.39334 0 . 1 . . . . . 173 Leu CA . 16780 1 892 . 1 1 173 173 LEU CB C 13 42.23589 0 . 1 . . . . . 173 Leu CB . 16780 1 893 . 1 1 173 173 LEU N N 15 128.85242 0.03781 . 1 . . . . . 173 Leu N . 16780 1 stop_ save_