data_26983 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26983 _Entry.Title ; HBP(D24R)-Histamine-Seratonin methyl and amide order parameters ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-12-21 _Entry.Accession_date 2016-12-21 _Entry.Last_release_date 2016-12-28 _Entry.Original_release_date 2016-12-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Calculated order parameters for methyl and amide sites of the HBP(D24R) - histamine - seratonin complex.' _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 Kathleen Valentine . G. . . 26983 2 'A. Joshua' Wand . . . . 26983 3 Jose Caro . A. . . 26983 4 Jackwee Lim . . . . 26983 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'A. Joshua Wand group University of Pennsylvania' . 26983 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 26983 order_parameters 2 26983 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 69 26983 '15N chemical shifts' 153 26983 '1H chemical shifts' 360 26983 'order parameters' 205 26983 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-06-27 . original BMRB . 26983 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25727 'HBP(D24R) : Histamine' 26983 BMRB 25728 'HBPd24r (apo form)' 26983 stop_ save_ ############### # Citations # ############### save_citation-1 _Citation.Sf_category citations _Citation.Sf_framecode citation-1 _Citation.Entry_ID 26983 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28584100 _Citation.Full_citation . _Citation.Title ; Entropy in molecular recognition by proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 114 _Citation.Journal_issue 25 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 6563 _Citation.Page_last 6568 _Citation.Year 2017 _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 Jose Caro J. A. . . 26983 1 2 Kyle Harpole K. W. . . 26983 1 3 Vignesh Kasinath V. . . . 26983 1 4 Jackwee Lim J. . . . 26983 1 5 Jeffrey Granja J. . . . 26983 1 6 Kathleen Valentine K. G. . . 26983 1 7 Kim Sharp K. A. . . 26983 1 8 'A Joshua' Wand A. J. . . 26983 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Histamine binding protein' 26983 1 entropy 26983 1 histamine 26983 1 'methyl order parameters' 26983 1 seratonin 26983 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26983 _Assembly.ID 1 _Assembly.Name HBP(D24R)-histamine-serotonin _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 'HBP protein bound to one histamine ligand and one serotonin ligand' _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 HBP(D24R) 1 $HBP(D24R) A . yes native no no . . 'the protein' 26983 1 2 serotonin 2 $entity_SRO B . no native no no . . 'ligand bound in fast exchange' 26983 1 3 histamine 3 $entity_HSM C . no native no no . . 'ligand bound in slow exchange' 26983 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 3G7X . . X-ray 1.55 HBP(D24R)-histamine . 26983 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Fast exchange' 26983 1 2 1 3 'Extremely slow exchange' 26983 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HBP(D24R) _Entity.Sf_category entity _Entity.Sf_framecode HBP(D24R) _Entity.Entry_ID 26983 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HBP(D24R) _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 ; GSNQPDWADEAANGAHQDAW KSLKARVENVYYMVKATYKN DPVWGNDFTCVGVMANDVNE DEKSIQAEFLFMNNADTNMQ FATEKVTAVKMYGYNRENAF RYETEDGQVFTDVIAYSDDN CDVIYVPGTDGNEEGYELWT TDYDNIPANCLNKFNEYAVG RETRDVFTSACLE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'resiudes 1 and 2 are tag residues' _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 disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation D24R _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 PDB 3G7X . HBP . . . . . . . . . . . . . . 26983 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Protein binds histamine' 26983 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 GLY . 26983 1 2 0 SER . 26983 1 3 1 ASN . 26983 1 4 2 GLN . 26983 1 5 3 PRO . 26983 1 6 4 ASP . 26983 1 7 5 TRP . 26983 1 8 6 ALA . 26983 1 9 7 ASP . 26983 1 10 8 GLU . 26983 1 11 9 ALA . 26983 1 12 10 ALA . 26983 1 13 11 ASN . 26983 1 14 12 GLY . 26983 1 15 13 ALA . 26983 1 16 14 HIS . 26983 1 17 15 GLN . 26983 1 18 16 ASP . 26983 1 19 17 ALA . 26983 1 20 18 TRP . 26983 1 21 19 LYS . 26983 1 22 20 SER . 26983 1 23 21 LEU . 26983 1 24 22 LYS . 26983 1 25 23 ALA . 26983 1 26 24 ARG . 26983 1 27 25 VAL . 26983 1 28 26 GLU . 26983 1 29 27 ASN . 26983 1 30 28 VAL . 26983 1 31 29 TYR . 26983 1 32 30 TYR . 26983 1 33 31 MET . 26983 1 34 32 VAL . 26983 1 35 33 LYS . 26983 1 36 34 ALA . 26983 1 37 35 THR . 26983 1 38 36 TYR . 26983 1 39 37 LYS . 26983 1 40 38 ASN . 26983 1 41 39 ASP . 26983 1 42 40 PRO . 26983 1 43 41 VAL . 26983 1 44 42 TRP . 26983 1 45 43 GLY . 26983 1 46 44 ASN . 26983 1 47 45 ASP . 26983 1 48 46 PHE . 26983 1 49 47 THR . 26983 1 50 48 CYS . 26983 1 51 49 VAL . 26983 1 52 50 GLY . 26983 1 53 51 VAL . 26983 1 54 52 MET . 26983 1 55 53 ALA . 26983 1 56 54 ASN . 26983 1 57 55 ASP . 26983 1 58 56 VAL . 26983 1 59 57 ASN . 26983 1 60 58 GLU . 26983 1 61 59 ASP . 26983 1 62 60 GLU . 26983 1 63 61 LYS . 26983 1 64 62 SER . 26983 1 65 63 ILE . 26983 1 66 64 GLN . 26983 1 67 65 ALA . 26983 1 68 66 GLU . 26983 1 69 67 PHE . 26983 1 70 68 LEU . 26983 1 71 69 PHE . 26983 1 72 70 MET . 26983 1 73 71 ASN . 26983 1 74 72 ASN . 26983 1 75 73 ALA . 26983 1 76 74 ASP . 26983 1 77 75 THR . 26983 1 78 76 ASN . 26983 1 79 77 MET . 26983 1 80 78 GLN . 26983 1 81 79 PHE . 26983 1 82 80 ALA . 26983 1 83 81 THR . 26983 1 84 82 GLU . 26983 1 85 83 LYS . 26983 1 86 84 VAL . 26983 1 87 85 THR . 26983 1 88 86 ALA . 26983 1 89 87 VAL . 26983 1 90 88 LYS . 26983 1 91 89 MET . 26983 1 92 90 TYR . 26983 1 93 91 GLY . 26983 1 94 92 TYR . 26983 1 95 93 ASN . 26983 1 96 94 ARG . 26983 1 97 95 GLU . 26983 1 98 96 ASN . 26983 1 99 97 ALA . 26983 1 100 98 PHE . 26983 1 101 99 ARG . 26983 1 102 100 TYR . 26983 1 103 101 GLU . 26983 1 104 102 THR . 26983 1 105 103 GLU . 26983 1 106 104 ASP . 26983 1 107 105 GLY . 26983 1 108 106 GLN . 26983 1 109 107 VAL . 26983 1 110 108 PHE . 26983 1 111 109 THR . 26983 1 112 110 ASP . 26983 1 113 111 VAL . 26983 1 114 112 ILE . 26983 1 115 113 ALA . 26983 1 116 114 TYR . 26983 1 117 115 SER . 26983 1 118 116 ASP . 26983 1 119 117 ASP . 26983 1 120 118 ASN . 26983 1 121 119 CYS . 26983 1 122 120 ASP . 26983 1 123 121 VAL . 26983 1 124 122 ILE . 26983 1 125 123 TYR . 26983 1 126 124 VAL . 26983 1 127 125 PRO . 26983 1 128 126 GLY . 26983 1 129 127 THR . 26983 1 130 128 ASP . 26983 1 131 129 GLY . 26983 1 132 130 ASN . 26983 1 133 131 GLU . 26983 1 134 132 GLU . 26983 1 135 133 GLY . 26983 1 136 134 TYR . 26983 1 137 135 GLU . 26983 1 138 136 LEU . 26983 1 139 137 TRP . 26983 1 140 138 THR . 26983 1 141 139 THR . 26983 1 142 140 ASP . 26983 1 143 141 TYR . 26983 1 144 142 ASP . 26983 1 145 143 ASN . 26983 1 146 144 ILE . 26983 1 147 145 PRO . 26983 1 148 146 ALA . 26983 1 149 147 ASN . 26983 1 150 148 CYS . 26983 1 151 149 LEU . 26983 1 152 150 ASN . 26983 1 153 151 LYS . 26983 1 154 152 PHE . 26983 1 155 153 ASN . 26983 1 156 154 GLU . 26983 1 157 155 TYR . 26983 1 158 156 ALA . 26983 1 159 157 VAL . 26983 1 160 158 GLY . 26983 1 161 159 ARG . 26983 1 162 160 GLU . 26983 1 163 161 THR . 26983 1 164 162 ARG . 26983 1 165 163 ASP . 26983 1 166 164 VAL . 26983 1 167 165 PHE . 26983 1 168 166 THR . 26983 1 169 167 SER . 26983 1 170 168 ALA . 26983 1 171 169 CYS . 26983 1 172 170 LEU . 26983 1 173 171 GLU . 26983 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 26983 1 . SER 2 2 26983 1 . ASN 3 3 26983 1 . GLN 4 4 26983 1 . PRO 5 5 26983 1 . ASP 6 6 26983 1 . TRP 7 7 26983 1 . ALA 8 8 26983 1 . ASP 9 9 26983 1 . GLU 10 10 26983 1 . ALA 11 11 26983 1 . ALA 12 12 26983 1 . ASN 13 13 26983 1 . GLY 14 14 26983 1 . ALA 15 15 26983 1 . HIS 16 16 26983 1 . GLN 17 17 26983 1 . ASP 18 18 26983 1 . ALA 19 19 26983 1 . TRP 20 20 26983 1 . LYS 21 21 26983 1 . SER 22 22 26983 1 . LEU 23 23 26983 1 . LYS 24 24 26983 1 . ALA 25 25 26983 1 . ARG 26 26 26983 1 . VAL 27 27 26983 1 . GLU 28 28 26983 1 . ASN 29 29 26983 1 . VAL 30 30 26983 1 . TYR 31 31 26983 1 . TYR 32 32 26983 1 . MET 33 33 26983 1 . VAL 34 34 26983 1 . LYS 35 35 26983 1 . ALA 36 36 26983 1 . THR 37 37 26983 1 . TYR 38 38 26983 1 . LYS 39 39 26983 1 . ASN 40 40 26983 1 . ASP 41 41 26983 1 . PRO 42 42 26983 1 . VAL 43 43 26983 1 . TRP 44 44 26983 1 . GLY 45 45 26983 1 . ASN 46 46 26983 1 . ASP 47 47 26983 1 . PHE 48 48 26983 1 . THR 49 49 26983 1 . CYS 50 50 26983 1 . VAL 51 51 26983 1 . GLY 52 52 26983 1 . VAL 53 53 26983 1 . MET 54 54 26983 1 . ALA 55 55 26983 1 . ASN 56 56 26983 1 . ASP 57 57 26983 1 . VAL 58 58 26983 1 . ASN 59 59 26983 1 . GLU 60 60 26983 1 . ASP 61 61 26983 1 . GLU 62 62 26983 1 . LYS 63 63 26983 1 . SER 64 64 26983 1 . ILE 65 65 26983 1 . GLN 66 66 26983 1 . ALA 67 67 26983 1 . GLU 68 68 26983 1 . PHE 69 69 26983 1 . LEU 70 70 26983 1 . PHE 71 71 26983 1 . MET 72 72 26983 1 . ASN 73 73 26983 1 . ASN 74 74 26983 1 . ALA 75 75 26983 1 . ASP 76 76 26983 1 . THR 77 77 26983 1 . ASN 78 78 26983 1 . MET 79 79 26983 1 . GLN 80 80 26983 1 . PHE 81 81 26983 1 . ALA 82 82 26983 1 . THR 83 83 26983 1 . GLU 84 84 26983 1 . LYS 85 85 26983 1 . VAL 86 86 26983 1 . THR 87 87 26983 1 . ALA 88 88 26983 1 . VAL 89 89 26983 1 . LYS 90 90 26983 1 . MET 91 91 26983 1 . TYR 92 92 26983 1 . GLY 93 93 26983 1 . TYR 94 94 26983 1 . ASN 95 95 26983 1 . ARG 96 96 26983 1 . GLU 97 97 26983 1 . ASN 98 98 26983 1 . ALA 99 99 26983 1 . PHE 100 100 26983 1 . ARG 101 101 26983 1 . TYR 102 102 26983 1 . GLU 103 103 26983 1 . THR 104 104 26983 1 . GLU 105 105 26983 1 . ASP 106 106 26983 1 . GLY 107 107 26983 1 . GLN 108 108 26983 1 . VAL 109 109 26983 1 . PHE 110 110 26983 1 . THR 111 111 26983 1 . ASP 112 112 26983 1 . VAL 113 113 26983 1 . ILE 114 114 26983 1 . ALA 115 115 26983 1 . TYR 116 116 26983 1 . SER 117 117 26983 1 . ASP 118 118 26983 1 . ASP 119 119 26983 1 . ASN 120 120 26983 1 . CYS 121 121 26983 1 . ASP 122 122 26983 1 . VAL 123 123 26983 1 . ILE 124 124 26983 1 . TYR 125 125 26983 1 . VAL 126 126 26983 1 . PRO 127 127 26983 1 . GLY 128 128 26983 1 . THR 129 129 26983 1 . ASP 130 130 26983 1 . GLY 131 131 26983 1 . ASN 132 132 26983 1 . GLU 133 133 26983 1 . GLU 134 134 26983 1 . GLY 135 135 26983 1 . TYR 136 136 26983 1 . GLU 137 137 26983 1 . LEU 138 138 26983 1 . TRP 139 139 26983 1 . THR 140 140 26983 1 . THR 141 141 26983 1 . ASP 142 142 26983 1 . TYR 143 143 26983 1 . ASP 144 144 26983 1 . ASN 145 145 26983 1 . ILE 146 146 26983 1 . PRO 147 147 26983 1 . ALA 148 148 26983 1 . ASN 149 149 26983 1 . CYS 150 150 26983 1 . LEU 151 151 26983 1 . ASN 152 152 26983 1 . LYS 153 153 26983 1 . PHE 154 154 26983 1 . ASN 155 155 26983 1 . GLU 156 156 26983 1 . TYR 157 157 26983 1 . ALA 158 158 26983 1 . VAL 159 159 26983 1 . GLY 160 160 26983 1 . ARG 161 161 26983 1 . GLU 162 162 26983 1 . THR 163 163 26983 1 . ARG 164 164 26983 1 . ASP 165 165 26983 1 . VAL 166 166 26983 1 . PHE 167 167 26983 1 . THR 168 168 26983 1 . SER 169 169 26983 1 . ALA 170 170 26983 1 . CYS 171 171 26983 1 . LEU 172 172 26983 1 . GLU 173 173 26983 1 stop_ save_ save_entity_SRO _Entity.Sf_category entity _Entity.Sf_framecode entity_SRO _Entity.Entry_ID 26983 _Entity.ID 2 _Entity.BMRB_code SRO _Entity.Name entity_SRO _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID SRO _Entity.Nonpolymer_comp_label $chem_comp_SRO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 176.215 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID SEROTONIN BMRB 26983 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID SEROTONIN BMRB 26983 2 SRO 'Three letter code' 26983 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 SRO $chem_comp_SRO 26983 2 stop_ save_ save_entity_HSM _Entity.Sf_category entity _Entity.Sf_framecode entity_HSM _Entity.Entry_ID 26983 _Entity.ID 3 _Entity.BMRB_code HSM _Entity.Name entity_HSM _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HSM _Entity.Nonpolymer_comp_label $chem_comp_HSM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 111.145 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID HISTAMINE BMRB 26983 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID HISTAMINE BMRB 26983 3 HSM 'Three letter code' 26983 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HSM $chem_comp_HSM 26983 3 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 26983 _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 $HBP(D24R) . 34631 organism . 'Rhipicephalus appendiculatus' 'mites and ticks' . . Eukaryota Metazoa Rhipicephalus appendiculatus 'mites and ticks' Eukaryota . . . . . . . . . Metazoa . 26983 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 26983 _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 $HBP(D24R) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . pET15b . . . 26983 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SRO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SRO _Chem_comp.Entry_ID 26983 _Chem_comp.ID SRO _Chem_comp.Provenance PDB _Chem_comp.Name SEROTONIN _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SRO _Chem_comp.PDB_code SRO _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SRO _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 _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 3-(2-AMINOETHYL)-1H-INDOL-5-OL _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H12 N2 O' _Chem_comp.Formula_weight 176.215 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI InChI 1.03 26983 SRO NCCc1c[nH]c2ccc(O)cc12 SMILES CACTVS 3.341 26983 SRO NCCc1c[nH]c2ccc(O)cc12 SMILES_CANONICAL CACTVS 3.341 26983 SRO Oc1cc2c(cc1)ncc2CCN SMILES ACDLabs 10.04 26983 SRO QZAYGJVTTNCVMB-UHFFFAOYSA-N InChIKey InChI 1.03 26983 SRO c1cc2c(cc1O)c(c[nH]2)CCN SMILES 'OpenEye OEToolkits' 1.5.0 26983 SRO c1cc2c(cc1O)c(c[nH]2)CCN SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26983 SRO 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 3-(2-aminoethyl)-1H-indol-5-ol 'SYSTEMATIC NAME' ACDLabs 10.04 26983 SRO 3-(2-aminoethyl)-1H-indol-5-ol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26983 SRO 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 OH OH OH OH . O . . N 0 . . . 1 no no . . . . 16.517 . -13.477 . -4.024 . -2.747 2.407 -0.069 1 . 26983 SRO CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 yes no . . . . 17.384 . -12.477 . -4.338 . -2.163 1.180 -0.014 2 . 26983 SRO CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 yes no . . . . 16.974 . -11.172 . -4.064 . -2.936 0.056 0.269 3 . 26983 SRO CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . 17.817 . -10.121 . -4.362 . -2.361 -1.193 0.329 4 . 26983 SRO CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 19.043 . -10.436 . -4.917 . -0.996 -1.342 0.104 5 . 26983 SRO NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 yes no . . . . 20.077 . -9.688 . -5.347 . -0.152 -2.432 0.094 6 . 26983 SRO CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 21.037 . -10.508 . -5.836 . 1.125 -2.028 -0.186 7 . 26983 SRO CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 20.621 . -11.828 . -5.725 . 1.156 -0.698 -0.364 8 . 26983 SRO CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 19.350 . -11.766 . -5.156 . -0.213 -0.209 -0.182 9 . 26983 SRO CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 yes no . . . . 18.547 . -12.739 . -4.865 . -0.808 1.053 -0.245 10 . 26983 SRO CB CB CB CB . C . . N 0 . . . 1 no no . . . . 21.442 . -13.029 . -6.167 . 2.369 0.135 -0.687 11 . 26983 SRO CA CA CA CA . C . . N 0 . . . 1 no no . . . . 22.937 . -12.666 . -6.115 . 2.958 0.702 0.606 12 . 26983 SRO NZ NZ NZ NZ . N . . N 0 . . . 1 no no . . . . 23.769 . -13.828 . -6.409 . 4.141 1.514 0.290 13 . 26983 SRO HOH HOH HOH HOH . H . . N 0 . . . 1 no no . . . . 16.315 . -13.978 . -4.805 . -3.074 2.648 -0.947 14 . 26983 SRO HH2 HH2 HH2 HH2 . H . . N 0 . . . 1 no no . . . . 16.006 . -10.986 . -3.623 . -3.996 0.166 0.445 15 . 26983 SRO HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 no no . . . . 17.531 . -9.097 . -4.170 . -2.969 -2.058 0.550 16 . 26983 SRO HNE1 HNE1 HNE1 HNE1 . H . . N 0 . . . 0 no no . . . . 20.128 . -8.690 . -5.311 . -0.422 -3.348 0.262 17 . 26983 SRO HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 21.981 . -10.185 . -6.249 . 1.982 -2.683 -0.254 18 . 26983 SRO HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 no no . . . . 18.839 . -13.761 . -5.058 . -0.211 1.924 -0.469 19 . 26983 SRO HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 21.245 . -13.877 . -5.495 . 3.114 -0.486 -1.185 20 . 26983 SRO HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 21.165 . -13.308 . -7.194 . 2.082 0.955 -1.346 21 . 26983 SRO HA1 HA1 HA1 1HA . H . . N 0 . . . 1 no no . . . . 23.141 . -11.883 . -6.860 . 2.213 1.323 1.103 22 . 26983 SRO HA2 HA2 HA2 2HA . H . . N 0 . . . 1 no no . . . . 23.177 . -12.310 . -5.102 . 3.246 -0.118 1.264 23 . 26983 SRO HNZ1 HNZ1 HNZ1 1HNZ . H . . N 0 . . . 0 no no . . . . 23.959 . -13.863 . -7.390 . 3.914 2.243 -0.370 24 . 26983 SRO HNZ2 HNZ2 HNZ2 2HNZ . H . . N 0 . . . 0 no no . . . . 24.630 . -13.758 . -5.905 . 4.549 1.900 1.128 25 . 26983 SRO 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 . SING OH CZ3 no N 1 . 26983 SRO 2 . SING OH HOH no N 2 . 26983 SRO 3 . DOUB CZ3 CE3 yes N 3 . 26983 SRO 4 . SING CZ3 CH2 yes N 4 . 26983 SRO 5 . DOUB CH2 CZ2 yes N 5 . 26983 SRO 6 . SING CH2 HH2 no N 6 . 26983 SRO 7 . SING CZ2 CE2 yes N 7 . 26983 SRO 8 . SING CZ2 HZ2 no N 8 . 26983 SRO 9 . SING CE2 NE1 yes N 9 . 26983 SRO 10 . DOUB CE2 CD2 yes N 10 . 26983 SRO 11 . SING NE1 CD1 yes N 11 . 26983 SRO 12 . SING NE1 HNE1 no N 12 . 26983 SRO 13 . DOUB CD1 CG yes N 13 . 26983 SRO 14 . SING CD1 HD1 no N 14 . 26983 SRO 15 . SING CG CB no N 15 . 26983 SRO 16 . SING CG CD2 yes N 16 . 26983 SRO 17 . SING CD2 CE3 yes N 17 . 26983 SRO 18 . SING CE3 HE3 no N 18 . 26983 SRO 19 . SING CB CA no N 19 . 26983 SRO 20 . SING CB HB1 no N 20 . 26983 SRO 21 . SING CB HB2 no N 21 . 26983 SRO 22 . SING CA NZ no N 22 . 26983 SRO 23 . SING CA HA1 no N 23 . 26983 SRO 24 . SING CA HA2 no N 24 . 26983 SRO 25 . SING NZ HNZ1 no N 25 . 26983 SRO 26 . SING NZ HNZ2 no N 26 . 26983 SRO stop_ save_ save_chem_comp_HSM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HSM _Chem_comp.Entry_ID 26983 _Chem_comp.ID HSM _Chem_comp.Provenance PDB _Chem_comp.Name HISTAMINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HSM _Chem_comp.PDB_code HSM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HSM _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) _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 'C5 H9 N3' _Chem_comp.Formula_weight 111.145 _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 1AVN _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) InChI InChI 1.03 26983 HSM NCCc1c[nH]cn1 SMILES CACTVS 3.341 26983 HSM NCCc1c[nH]cn1 SMILES_CANONICAL CACTVS 3.341 26983 HSM NTYJJOPFIAHURM-UHFFFAOYSA-N InChIKey InChI 1.03 26983 HSM c1c(nc[nH]1)CCN SMILES 'OpenEye OEToolkits' 1.5.0 26983 HSM c1c(nc[nH]1)CCN SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26983 HSM n1c(cnc1)CCN SMILES ACDLabs 10.04 26983 HSM 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 2-(1H-imidazol-4-yl)ethanamine 'SYSTEMATIC NAME' ACDLabs 10.04 26983 HSM 2-(1H-imidazol-4-yl)ethanamine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26983 HSM 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 N N N N . N . . N 0 . . . 1 no no . . . . 0.472 . 5.105 . 9.736 . 0.001 0.132 3.420 1 . 26983 HSM CA CA CA CA . C . . N 0 . . . 1 no no . . . . -0.646 . 5.919 . 10.239 . -0.277 0.432 2.009 2 . 26983 HSM CB CB CB CB . C . . N 0 . . . 1 no no . . . . -1.970 . 5.583 . 9.567 . 0.480 -0.554 1.118 3 . 26983 HSM CG CG CG CG . C . . N 0 . . . 1 yes no . . . . -3.141 . 4.946 . 10.236 . 0.194 -0.246 -0.328 4 . 26983 HSM ND1 ND1 ND1 ND1 . N . . N 0 . . . 1 yes no . . . . -3.480 . 3.627 . 10.041 . -1.011 -0.265 -0.914 5 . 26983 HSM CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . -4.083 . 5.415 . 11.087 . 1.106 0.089 -1.261 6 . 26983 HSM CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . -4.545 . 3.288 . 10.731 . -0.883 0.053 -2.173 7 . 26983 HSM NE2 NE2 NE2 NE2 . N . . N 0 . . . 1 yes no . . . . -4.926 . 4.363 . 11.383 . 0.423 0.280 -2.431 8 . 26983 HSM H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . 1.359 . 5.330 . 10.186 . -0.405 -0.771 3.610 9 . 26983 HSM H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . 0.548 . 5.177 . 8.721 . -0.516 0.804 3.966 10 . 26983 HSM HA1 HA1 HA1 1HA . H . . N 0 . . . 1 no no . . . . -0.729 . 5.840 . 11.348 . -1.347 0.341 1.823 11 . 26983 HSM HA2 HA2 HA2 2HA . H . . N 0 . . . 1 no no . . . . -0.418 . 7.007 . 10.151 . 0.045 1.448 1.782 12 . 26983 HSM HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . -2.341 . 6.527 . 9.105 . 1.550 -0.463 1.305 13 . 26983 HSM HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . -1.726 . 4.950 . 8.681 . 0.157 -1.570 1.345 14 . 26983 HSM HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . -4.150 . 6.449 . 11.464 . 2.171 0.190 -1.113 15 . 26983 HSM HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . -5.025 . 2.295 . 10.757 . -1.687 0.121 -2.891 16 . 26983 HSM HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . -5.732 . 4.378 . 12.007 . 0.805 0.531 -3.287 17 . 26983 HSM 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 . SING N CA no N 1 . 26983 HSM 2 . SING N H1 no N 2 . 26983 HSM 3 . SING N H2 no N 3 . 26983 HSM 4 . SING CA CB no N 4 . 26983 HSM 5 . SING CA HA1 no N 5 . 26983 HSM 6 . SING CA HA2 no N 6 . 26983 HSM 7 . SING CB CG no N 7 . 26983 HSM 8 . SING CB HB1 no N 8 . 26983 HSM 9 . SING CB HB2 no N 9 . 26983 HSM 10 . SING CG ND1 yes N 10 . 26983 HSM 11 . DOUB CG CD2 yes N 11 . 26983 HSM 12 . DOUB ND1 CE1 yes N 12 . 26983 HSM 13 . SING CD2 NE2 yes N 13 . 26983 HSM 14 . SING CD2 HD2 no N 14 . 26983 HSM 15 . SING CE1 NE2 yes N 15 . 26983 HSM 16 . SING CE1 HE1 no N 16 . 26983 HSM 17 . SING NE2 HE2 no N 17 . 26983 HSM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26983 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'HBP(D24R) histamine and srotonin bound' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HBP(D24R) '[U-99% 15N -U-99%13C - 55% 2H ]' . . 1 $HBP(D24R) . . 1.0 . . mM . . . . 26983 1 2 serotonin 'natural abundance' . . 2 $entity_SRO . . 7.0 . . mM . . . . 26983 1 3 histamine 'natural abundance' . . 3 $entity_HSM . . 1.5 . . mM . . . . 26983 1 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 26983 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 26983 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 26983 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 26983 1 pH 7.3 . pH 26983 1 pressure 1 . atm 26983 1 temperature 298 . K 26983 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26983 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26983 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'order parameters' 26983 1 stop_ save_ save_in_house_CPRelxn_2A _Software.Sf_category software _Software.Sf_framecode in_house_CPRelxn_2A _Software.Entry_ID 26983 _Software.ID 2 _Software.Name 'in house CPRelxn 2A' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Wand, A. Joshua' . . 26983 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'order parameters' 26983 2 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 26983 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 26983 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 26983 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 26983 _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 '15N T1 relaxation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26983 1 2 '15N T2 relaxation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26983 1 3 '15N-1H NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26983 1 4 'DZ (IZCZ) compensated' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26983 1 5 'DY (IZCZ) compensated' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26983 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 26983 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26983 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26983 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26983 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 26983 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 '15N T1 relaxation' . . . 26983 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 26983 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.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 6 6 ASP H H 1 8.404 0.02 . 1 . . . . 4 D H . 26983 1 2 . 1 1 6 6 ASP N N 15 121.524 0.2 . 1 . . . . 4 D N . 26983 1 3 . 1 1 7 7 TRP H H 1 6.053 0.02 . 1 . . . . 5 W H . 26983 1 4 . 1 1 7 7 TRP N N 15 110.583 0.2 . 1 . . . . 5 W N . 26983 1 5 . 1 1 8 8 ALA H H 1 7.220 0.02 . 1 . . . . 6 A H . 26983 1 6 . 1 1 8 8 ALA N N 15 130.896 0.2 . 1 . . . . 6 A N . 26983 1 7 . 1 1 9 9 ASP H H 1 7.672 0.02 . 1 . . . . 7 D H . 26983 1 8 . 1 1 9 9 ASP N N 15 124.494 0.2 . 1 . . . . 7 D N . 26983 1 9 . 1 1 10 10 GLU H H 1 8.875 0.02 . 1 . . . . 8 E H . 26983 1 10 . 1 1 10 10 GLU N N 15 128.663 0.2 . 1 . . . . 8 E N . 26983 1 11 . 1 1 11 11 ALA H H 1 8.139 0.02 . 1 . . . . 9 A H . 26983 1 12 . 1 1 11 11 ALA N N 15 121.944 0.2 . 1 . . . . 9 A N . 26983 1 13 . 1 1 12 12 ALA H H 1 7.511 0.02 . 1 . . . . 10 A H . 26983 1 14 . 1 1 12 12 ALA N N 15 117.781 0.2 . 1 . . . . 10 A N . 26983 1 15 . 1 1 13 13 ASN H H 1 8.440 0.02 . 1 . . . . 11 N H . 26983 1 16 . 1 1 13 13 ASN N N 15 112.173 0.2 . 1 . . . . 11 N N . 26983 1 17 . 1 1 14 14 GLY H H 1 8.600 0.02 . 1 . . . . 12 G H . 26983 1 18 . 1 1 14 14 GLY N N 15 111.309 0.2 . 1 . . . . 12 G N . 26983 1 19 . 1 1 15 15 ALA H H 1 8.369 0.02 . 1 . . . . 13 A H . 26983 1 20 . 1 1 15 15 ALA N N 15 122.510 0.2 . 1 . . . . 13 A N . 26983 1 21 . 1 1 16 16 HIS H H 1 8.020 0.02 . 1 . . . . 14 H H . 26983 1 22 . 1 1 16 16 HIS N N 15 113.793 0.2 . 1 . . . . 14 H N . 26983 1 23 . 1 1 17 17 GLN H H 1 7.548 0.02 . 1 . . . . 15 Q H . 26983 1 24 . 1 1 17 17 GLN N N 15 119.626 0.2 . 1 . . . . 15 Q N . 26983 1 25 . 1 1 18 18 ASP H H 1 8.217 0.02 . 1 . . . . 16 D H . 26983 1 26 . 1 1 18 18 ASP N N 15 121.031 0.2 . 1 . . . . 16 D N . 26983 1 27 . 1 1 19 19 ALA H H 1 8.260 0.02 . 1 . . . . 17 A H . 26983 1 28 . 1 1 19 19 ALA N N 15 127.430 0.2 . 1 . . . . 17 A N . 26983 1 29 . 1 1 20 20 TRP H H 1 9.105 0.02 . 1 . . . . 18 W H . 26983 1 30 . 1 1 20 20 TRP N N 15 119.069 0.2 . 1 . . . . 18 W N . 26983 1 31 . 1 1 21 21 LYS H H 1 7.253 0.02 . 1 . . . . 19 K H . 26983 1 32 . 1 1 21 21 LYS N N 15 118.912 0.2 . 1 . . . . 19 K N . 26983 1 33 . 1 1 22 22 SER H H 1 7.176 0.02 . 1 . . . . 20 S H . 26983 1 34 . 1 1 22 22 SER N N 15 113.646 0.2 . 1 . . . . 20 S N . 26983 1 35 . 1 1 23 23 LEU H H 1 8.247 0.02 . 1 . . . . 21 L H . 26983 1 36 . 1 1 23 23 LEU N N 15 122.813 0.2 . 1 . . . . 21 L N . 26983 1 37 . 1 1 24 24 LYS H H 1 7.518 0.02 . 1 . . . . 22 K H . 26983 1 38 . 1 1 24 24 LYS N N 15 116.267 0.2 . 1 . . . . 22 K N . 26983 1 39 . 1 1 25 25 ALA H H 1 7.463 0.02 . 1 . . . . 23 A H . 26983 1 40 . 1 1 25 25 ALA N N 15 122.718 0.2 . 1 . . . . 23 A N . 26983 1 41 . 1 1 26 26 ARG H H 1 6.873 0.02 . 1 . . . . 24 R H . 26983 1 42 . 1 1 26 26 ARG N N 15 115.931 0.2 . 1 . . . . 24 R N . 26983 1 43 . 1 1 27 27 VAL H H 1 7.475 0.02 . 1 . . . . 25 V H . 26983 1 44 . 1 1 27 27 VAL N N 15 119.514 0.2 . 1 . . . . 25 V N . 26983 1 45 . 1 1 28 28 GLU H H 1 6.906 0.02 . 1 . . . . 26 E H . 26983 1 46 . 1 1 28 28 GLU N N 15 116.337 0.2 . 1 . . . . 26 E N . 26983 1 47 . 1 1 29 29 ASN H H 1 7.659 0.02 . 1 . . . . 27 N H . 26983 1 48 . 1 1 29 29 ASN N N 15 115.344 0.2 . 1 . . . . 27 N N . 26983 1 49 . 1 1 31 31 TYR H H 1 8.279 0.02 . 1 . . . . 29 Y H . 26983 1 50 . 1 1 31 31 TYR N N 15 124.585 0.2 . 1 . . . . 29 Y N . 26983 1 51 . 1 1 32 32 TYR H H 1 9.047 0.02 . 1 . . . . 30 Y H . 26983 1 52 . 1 1 32 32 TYR N N 15 120.299 0.2 . 1 . . . . 30 Y N . 26983 1 53 . 1 1 33 33 MET H H 1 8.536 0.02 . 1 . . . . 31 M H . 26983 1 54 . 1 1 33 33 MET N N 15 125.013 0.2 . 1 . . . . 31 M N . 26983 1 55 . 1 1 35 35 LYS H H 1 7.398 0.02 . 1 . . . . 33 K H . 26983 1 56 . 1 1 35 35 LYS N N 15 117.348 0.2 . 1 . . . . 33 K N . 26983 1 57 . 1 1 36 36 ALA H H 1 8.479 0.02 . 1 . . . . 34 A H . 26983 1 58 . 1 1 36 36 ALA N N 15 118.295 0.2 . 1 . . . . 34 A N . 26983 1 59 . 1 1 37 37 THR H H 1 8.387 0.02 . 1 . . . . 35 T H . 26983 1 60 . 1 1 37 37 THR N N 15 105.229 0.2 . 1 . . . . 35 T N . 26983 1 61 . 1 1 38 38 TYR H H 1 6.993 0.02 . 1 . . . . 36 Y H . 26983 1 62 . 1 1 38 38 TYR N N 15 116.258 0.2 . 1 . . . . 36 Y N . 26983 1 63 . 1 1 39 39 LYS H H 1 8.898 0.02 . 1 . . . . 37 K H . 26983 1 64 . 1 1 39 39 LYS N N 15 120.841 0.2 . 1 . . . . 37 K N . 26983 1 65 . 1 1 40 40 ASN H H 1 8.212 0.02 . 1 . . . . 38 N H . 26983 1 66 . 1 1 40 40 ASN N N 15 115.280 0.2 . 1 . . . . 38 N N . 26983 1 67 . 1 1 41 41 ASP H H 1 8.637 0.02 . 1 . . . . 39 D H . 26983 1 68 . 1 1 41 41 ASP N N 15 122.313 0.2 . 1 . . . . 39 D N . 26983 1 69 . 1 1 46 46 ASN H H 1 8.842 0.02 . 1 . . . . 44 N H . 26983 1 70 . 1 1 46 46 ASN N N 15 118.163 0.2 . 1 . . . . 44 N N . 26983 1 71 . 1 1 47 47 ASP H H 1 8.541 0.02 . 1 . . . . 45 D H . 26983 1 72 . 1 1 47 47 ASP N N 15 123.353 0.2 . 1 . . . . 45 D N . 26983 1 73 . 1 1 48 48 PHE H H 1 6.878 0.02 . 1 . . . . 46 F H . 26983 1 74 . 1 1 48 48 PHE N N 15 113.134 0.2 . 1 . . . . 46 F N . 26983 1 75 . 1 1 49 49 THR H H 1 9.101 0.02 . 1 . . . . 47 T H . 26983 1 76 . 1 1 49 49 THR N N 15 110.799 0.2 . 1 . . . . 47 T N . 26983 1 77 . 1 1 50 50 CYS H H 1 7.699 0.02 . 1 . . . . 48 C H . 26983 1 78 . 1 1 50 50 CYS N N 15 107.600 0.2 . 1 . . . . 48 C N . 26983 1 79 . 1 1 51 51 VAL H H 1 6.083 0.02 . 1 . . . . 49 V H . 26983 1 80 . 1 1 51 51 VAL N N 15 115.159 0.2 . 1 . . . . 49 V N . 26983 1 81 . 1 1 52 52 GLY H H 1 8.869 0.02 . 1 . . . . 50 G H . 26983 1 82 . 1 1 52 52 GLY N N 15 115.793 0.2 . 1 . . . . 50 G N . 26983 1 83 . 1 1 53 53 VAL H H 1 9.366 0.02 . 1 . . . . 51 V H . 26983 1 84 . 1 1 53 53 VAL N N 15 119.704 0.2 . 1 . . . . 51 V N . 26983 1 85 . 1 1 54 54 MET H H 1 8.090 0.02 . 1 . . . . 52 M H . 26983 1 86 . 1 1 54 54 MET N N 15 123.310 0.2 . 1 . . . . 52 M N . 26983 1 87 . 1 1 55 55 ALA H H 1 8.021 0.02 . 1 . . . . 53 A H . 26983 1 88 . 1 1 55 55 ALA N N 15 125.155 0.2 . 1 . . . . 53 A N . 26983 1 89 . 1 1 56 56 ASN H H 1 8.868 0.02 . 1 . . . . 54 N H . 26983 1 90 . 1 1 56 56 ASN N N 15 116.710 0.2 . 1 . . . . 54 N N . 26983 1 91 . 1 1 57 57 ASP H H 1 8.101 0.02 . 1 . . . . 55 D H . 26983 1 92 . 1 1 57 57 ASP N N 15 116.990 0.2 . 1 . . . . 55 D N . 26983 1 93 . 1 1 58 58 VAL H H 1 8.199 0.02 . 1 . . . . 56 V H . 26983 1 94 . 1 1 58 58 VAL N N 15 119.192 0.2 . 1 . . . . 56 V N . 26983 1 95 . 1 1 59 59 ASN H H 1 9.126 0.02 . 1 . . . . 57 N H . 26983 1 96 . 1 1 59 59 ASN N N 15 126.843 0.2 . 1 . . . . 57 N N . 26983 1 97 . 1 1 60 60 GLU H H 1 9.041 0.02 . 1 . . . . 58 E H . 26983 1 98 . 1 1 60 60 GLU N N 15 124.386 0.2 . 1 . . . . 58 E N . 26983 1 99 . 1 1 61 61 ASP H H 1 8.021 0.02 . 1 . . . . 59 D H . 26983 1 100 . 1 1 61 61 ASP N N 15 118.277 0.2 . 1 . . . . 59 D N . 26983 1 101 . 1 1 62 62 GLU H H 1 7.174 0.02 . 1 . . . . 60 E H . 26983 1 102 . 1 1 62 62 GLU N N 15 116.375 0.2 . 1 . . . . 60 E N . 26983 1 103 . 1 1 63 63 LYS H H 1 7.292 0.02 . 1 . . . . 61 K H . 26983 1 104 . 1 1 63 63 LYS N N 15 115.437 0.2 . 1 . . . . 61 K N . 26983 1 105 . 1 1 64 64 SER H H 1 7.744 0.02 . 1 . . . . 62 S H . 26983 1 106 . 1 1 64 64 SER N N 15 110.578 0.2 . 1 . . . . 62 S N . 26983 1 107 . 1 1 65 65 ILE H H 1 9.005 0.02 . 1 . . . . 63 I H . 26983 1 108 . 1 1 65 65 ILE N N 15 111.630 0.2 . 1 . . . . 63 I N . 26983 1 109 . 1 1 66 66 GLN H H 1 7.953 0.02 . 1 . . . . 64 Q H . 26983 1 110 . 1 1 66 66 GLN N N 15 119.757 0.2 . 1 . . . . 64 Q N . 26983 1 111 . 1 1 67 67 ALA H H 1 9.221 0.02 . 1 . . . . 65 A H . 26983 1 112 . 1 1 67 67 ALA N N 15 129.333 0.2 . 1 . . . . 65 A N . 26983 1 113 . 1 1 68 68 GLU H H 1 8.535 0.02 . 1 . . . . 66 E H . 26983 1 114 . 1 1 68 68 GLU N N 15 121.571 0.2 . 1 . . . . 66 E N . 26983 1 115 . 1 1 69 69 PHE H H 1 9.831 0.02 . 1 . . . . 67 F H . 26983 1 116 . 1 1 69 69 PHE N N 15 124.238 0.2 . 1 . . . . 67 F N . 26983 1 117 . 1 1 70 70 LEU H H 1 8.498 0.02 . 1 . . . . 68 L H . 26983 1 118 . 1 1 70 70 LEU N N 15 121.565 0.2 . 1 . . . . 68 L N . 26983 1 119 . 1 1 71 71 PHE H H 1 7.761 0.02 . 1 . . . . 69 F H . 26983 1 120 . 1 1 71 71 PHE N N 15 112.753 0.2 . 1 . . . . 69 F N . 26983 1 121 . 1 1 72 72 MET H H 1 8.384 0.02 . 1 . . . . 70 M H . 26983 1 122 . 1 1 72 72 MET N N 15 116.545 0.2 . 1 . . . . 70 M N . 26983 1 123 . 1 1 73 73 ASN H H 1 8.594 0.02 . 1 . . . . 71 N H . 26983 1 124 . 1 1 73 73 ASN N N 15 115.399 0.2 . 1 . . . . 71 N N . 26983 1 125 . 1 1 74 74 ASN H H 1 7.798 0.02 . 1 . . . . 72 N H . 26983 1 126 . 1 1 74 74 ASN N N 15 111.501 0.2 . 1 . . . . 72 N N . 26983 1 127 . 1 1 75 75 ALA H H 1 8.767 0.02 . 1 . . . . 73 A H . 26983 1 128 . 1 1 75 75 ALA N N 15 122.594 0.2 . 1 . . . . 73 A N . 26983 1 129 . 1 1 76 76 ASP H H 1 7.640 0.02 . 1 . . . . 74 D H . 26983 1 130 . 1 1 76 76 ASP N N 15 116.814 0.2 . 1 . . . . 74 D N . 26983 1 131 . 1 1 77 77 THR H H 1 8.292 0.02 . 1 . . . . 75 T H . 26983 1 132 . 1 1 77 77 THR N N 15 114.416 0.2 . 1 . . . . 75 T N . 26983 1 133 . 1 1 78 78 ASN H H 1 8.199 0.02 . 1 . . . . 76 N H . 26983 1 134 . 1 1 78 78 ASN N N 15 119.586 0.2 . 1 . . . . 76 N N . 26983 1 135 . 1 1 80 80 GLN H H 1 8.685 0.02 . 1 . . . . 78 Q H . 26983 1 136 . 1 1 80 80 GLN N N 15 125.635 0.2 . 1 . . . . 78 Q N . 26983 1 137 . 1 1 81 81 PHE H H 1 7.734 0.02 . 1 . . . . 79 F H . 26983 1 138 . 1 1 81 81 PHE N N 15 114.699 0.2 . 1 . . . . 79 F N . 26983 1 139 . 1 1 82 82 ALA H H 1 8.791 0.02 . 1 . . . . 80 A H . 26983 1 140 . 1 1 82 82 ALA N N 15 123.784 0.2 . 1 . . . . 80 A N . 26983 1 141 . 1 1 83 83 THR H H 1 8.916 0.02 . 1 . . . . 81 T H . 26983 1 142 . 1 1 83 83 THR N N 15 117.740 0.2 . 1 . . . . 81 T N . 26983 1 143 . 1 1 84 84 GLU H H 1 9.353 0.02 . 1 . . . . 82 E H . 26983 1 144 . 1 1 84 84 GLU N N 15 125.191 0.2 . 1 . . . . 82 E N . 26983 1 145 . 1 1 85 85 LYS H H 1 8.089 0.02 . 1 . . . . 83 K H . 26983 1 146 . 1 1 85 85 LYS N N 15 124.115 0.2 . 1 . . . . 83 K N . 26983 1 147 . 1 1 86 86 VAL H H 1 8.750 0.02 . 1 . . . . 84 V H . 26983 1 148 . 1 1 86 86 VAL N N 15 125.945 0.2 . 1 . . . . 84 V N . 26983 1 149 . 1 1 87 87 THR H H 1 8.573 0.02 . 1 . . . . 85 T H . 26983 1 150 . 1 1 87 87 THR N N 15 122.259 0.2 . 1 . . . . 85 T N . 26983 1 151 . 1 1 88 88 ALA H H 1 8.910 0.02 . 1 . . . . 86 A H . 26983 1 152 . 1 1 88 88 ALA N N 15 129.710 0.2 . 1 . . . . 86 A N . 26983 1 153 . 1 1 90 90 LYS H H 1 8.384 0.02 . 1 . . . . 88 K H . 26983 1 154 . 1 1 90 90 LYS N N 15 118.861 0.2 . 1 . . . . 88 K N . 26983 1 155 . 1 1 91 91 MET H H 1 9.820 0.02 . 1 . . . . 89 M H . 26983 1 156 . 1 1 91 91 MET N N 15 124.624 0.2 . 1 . . . . 89 M N . 26983 1 157 . 1 1 92 92 TYR H H 1 8.870 0.02 . 1 . . . . 90 Y H . 26983 1 158 . 1 1 92 92 TYR N N 15 115.042 0.2 . 1 . . . . 90 Y N . 26983 1 159 . 1 1 93 93 GLY H H 1 8.809 0.02 . 1 . . . . 91 G H . 26983 1 160 . 1 1 93 93 GLY N N 15 105.049 0.2 . 1 . . . . 91 G N . 26983 1 161 . 1 1 94 94 TYR H H 1 7.365 0.02 . 1 . . . . 92 Y H . 26983 1 162 . 1 1 94 94 TYR N N 15 123.425 0.2 . 1 . . . . 92 Y N . 26983 1 163 . 1 1 95 95 ASN H H 1 11.117 0.02 . 1 . . . . 93 N H . 26983 1 164 . 1 1 95 95 ASN N N 15 120.009 0.2 . 1 . . . . 93 N N . 26983 1 165 . 1 1 97 97 GLU H H 1 9.971 0.02 . 1 . . . . 95 E H . 26983 1 166 . 1 1 97 97 GLU N N 15 124.430 0.2 . 1 . . . . 95 E N . 26983 1 167 . 1 1 98 98 ASN H H 1 9.327 0.02 . 1 . . . . 96 N H . 26983 1 168 . 1 1 98 98 ASN N N 15 123.060 0.2 . 1 . . . . 96 N N . 26983 1 169 . 1 1 99 99 ALA H H 1 8.610 0.02 . 1 . . . . 97 A H . 26983 1 170 . 1 1 99 99 ALA N N 15 124.992 0.2 . 1 . . . . 97 A N . 26983 1 171 . 1 1 100 100 PHE H H 1 9.221 0.02 . 1 . . . . 98 F H . 26983 1 172 . 1 1 100 100 PHE N N 15 119.880 0.2 . 1 . . . . 98 F N . 26983 1 173 . 1 1 101 101 ARG H H 1 9.452 0.02 . 1 . . . . 99 R H . 26983 1 174 . 1 1 101 101 ARG N N 15 123.331 0.2 . 1 . . . . 99 R N . 26983 1 175 . 1 1 102 102 TYR H H 1 10.343 0.02 . 1 . . . . 100 Y H . 26983 1 176 . 1 1 102 102 TYR N N 15 131.004 0.2 . 1 . . . . 100 Y N . 26983 1 177 . 1 1 103 103 GLU H H 1 9.462 0.02 . 1 . . . . 101 E H . 26983 1 178 . 1 1 103 103 GLU N N 15 120.902 0.2 . 1 . . . . 101 E N . 26983 1 179 . 1 1 104 104 THR H H 1 8.852 0.02 . 1 . . . . 102 T H . 26983 1 180 . 1 1 104 104 THR N N 15 116.404 0.2 . 1 . . . . 102 T N . 26983 1 181 . 1 1 105 105 GLU H H 1 9.894 0.02 . 1 . . . . 103 E H . 26983 1 182 . 1 1 105 105 GLU N N 15 122.722 0.2 . 1 . . . . 103 E N . 26983 1 183 . 1 1 106 106 ASP H H 1 8.091 0.02 . 1 . . . . 104 D H . 26983 1 184 . 1 1 106 106 ASP N N 15 113.923 0.2 . 1 . . . . 104 D N . 26983 1 185 . 1 1 107 107 GLY H H 1 7.624 0.02 . 1 . . . . 105 G H . 26983 1 186 . 1 1 107 107 GLY N N 15 107.493 0.2 . 1 . . . . 105 G N . 26983 1 187 . 1 1 108 108 GLN H H 1 7.811 0.02 . 1 . . . . 106 Q H . 26983 1 188 . 1 1 108 108 GLN N N 15 120.282 0.2 . 1 . . . . 106 Q N . 26983 1 189 . 1 1 109 109 VAL H H 1 7.459 0.02 . 1 . . . . 107 V H . 26983 1 190 . 1 1 109 109 VAL N N 15 121.614 0.2 . 1 . . . . 107 V N . 26983 1 191 . 1 1 110 110 PHE H H 1 8.599 0.02 . 1 . . . . 108 F H . 26983 1 192 . 1 1 110 110 PHE N N 15 124.282 0.2 . 1 . . . . 108 F N . 26983 1 193 . 1 1 111 111 THR H H 1 8.820 0.02 . 1 . . . . 109 T H . 26983 1 194 . 1 1 111 111 THR N N 15 120.974 0.2 . 1 . . . . 109 T N . 26983 1 195 . 1 1 112 112 ASP H H 1 8.813 0.02 . 1 . . . . 110 D H . 26983 1 196 . 1 1 112 112 ASP N N 15 127.931 0.2 . 1 . . . . 110 D N . 26983 1 197 . 1 1 113 113 VAL H H 1 9.576 0.02 . 1 . . . . 111 V H . 26983 1 198 . 1 1 113 113 VAL N N 15 120.016 0.2 . 1 . . . . 111 V N . 26983 1 199 . 1 1 114 114 ILE H H 1 9.062 0.02 . 1 . . . . 112 I H . 26983 1 200 . 1 1 114 114 ILE N N 15 126.174 0.2 . 1 . . . . 112 I N . 26983 1 201 . 1 1 115 115 ALA H H 1 8.531 0.02 . 1 . . . . 113 A H . 26983 1 202 . 1 1 115 115 ALA N N 15 132.259 0.2 . 1 . . . . 113 A N . 26983 1 203 . 1 1 116 116 TYR H H 1 7.937 0.02 . 1 . . . . 114 Y H . 26983 1 204 . 1 1 116 116 TYR N N 15 118.105 0.2 . 1 . . . . 114 Y N . 26983 1 205 . 1 1 117 117 SER H H 1 8.476 0.02 . 1 . . . . 115 S H . 26983 1 206 . 1 1 117 117 SER N N 15 124.869 0.2 . 1 . . . . 115 S N . 26983 1 207 . 1 1 118 118 ASP H H 1 8.915 0.02 . 1 . . . . 116 D H . 26983 1 208 . 1 1 118 118 ASP N N 15 127.469 0.2 . 1 . . . . 116 D N . 26983 1 209 . 1 1 119 119 ASP H H 1 8.852 0.02 . 1 . . . . 117 D H . 26983 1 210 . 1 1 119 119 ASP N N 15 119.524 0.2 . 1 . . . . 117 D N . 26983 1 211 . 1 1 120 120 ASN H H 1 8.265 0.02 . 1 . . . . 118 N H . 26983 1 212 . 1 1 120 120 ASN N N 15 111.842 0.2 . 1 . . . . 118 N N . 26983 1 213 . 1 1 121 121 CYS H H 1 7.925 0.02 . 1 . . . . 119 C H . 26983 1 214 . 1 1 121 121 CYS N N 15 115.978 0.2 . 1 . . . . 119 C N . 26983 1 215 . 1 1 123 123 VAL H H 1 10.058 0.02 . 1 . . . . 121 V H . 26983 1 216 . 1 1 123 123 VAL N N 15 123.611 0.2 . 1 . . . . 121 V N . 26983 1 217 . 1 1 124 124 ILE H H 1 9.573 0.02 . 1 . . . . 122 I H . 26983 1 218 . 1 1 124 124 ILE N N 15 129.245 0.2 . 1 . . . . 122 I N . 26983 1 219 . 1 1 125 125 TYR H H 1 10.094 0.02 . 1 . . . . 123 Y H . 26983 1 220 . 1 1 125 125 TYR N N 15 128.963 0.2 . 1 . . . . 123 Y N . 26983 1 221 . 1 1 126 126 VAL H H 1 8.825 0.02 . 1 . . . . 124 V H . 26983 1 222 . 1 1 126 126 VAL N N 15 130.965 0.2 . 1 . . . . 124 V N . 26983 1 223 . 1 1 128 128 GLY H H 1 7.468 0.02 . 1 . . . . 126 G H . 26983 1 224 . 1 1 128 128 GLY N N 15 103.441 0.2 . 1 . . . . 126 G N . 26983 1 225 . 1 1 129 129 THR H H 1 8.297 0.02 . 1 . . . . 127 T H . 26983 1 226 . 1 1 129 129 THR N N 15 109.382 0.2 . 1 . . . . 127 T N . 26983 1 227 . 1 1 130 130 ASP H H 1 7.870 0.02 . 1 . . . . 128 D H . 26983 1 228 . 1 1 130 130 ASP N N 15 124.594 0.2 . 1 . . . . 128 D N . 26983 1 229 . 1 1 131 131 GLY H H 1 8.035 0.02 . 1 . . . . 129 G H . 26983 1 230 . 1 1 131 131 GLY N N 15 107.373 0.2 . 1 . . . . 129 G N . 26983 1 231 . 1 1 132 132 ASN H H 1 8.212 0.02 . 1 . . . . 130 N H . 26983 1 232 . 1 1 132 132 ASN N N 15 117.595 0.2 . 1 . . . . 130 N N . 26983 1 233 . 1 1 134 134 GLU H H 1 8.261 0.02 . 1 . . . . 132 E H . 26983 1 234 . 1 1 134 134 GLU N N 15 124.417 0.2 . 1 . . . . 132 E N . 26983 1 235 . 1 1 135 135 GLY H H 1 8.757 0.02 . 1 . . . . 133 G H . 26983 1 236 . 1 1 135 135 GLY N N 15 112.426 0.2 . 1 . . . . 133 G N . 26983 1 237 . 1 1 136 136 TYR H H 1 9.052 0.02 . 1 . . . . 134 Y H . 26983 1 238 . 1 1 136 136 TYR N N 15 115.177 0.2 . 1 . . . . 134 Y N . 26983 1 239 . 1 1 137 137 GLU H H 1 10.069 0.02 . 1 . . . . 135 E H . 26983 1 240 . 1 1 137 137 GLU N N 15 117.278 0.2 . 1 . . . . 135 E N . 26983 1 241 . 1 1 138 138 LEU H H 1 8.423 0.02 . 1 . . . . 136 L H . 26983 1 242 . 1 1 138 138 LEU N N 15 124.512 0.2 . 1 . . . . 136 L N . 26983 1 243 . 1 1 139 139 TRP H H 1 9.900 0.02 . 1 . . . . 137 W H . 26983 1 244 . 1 1 139 139 TRP N N 15 127.228 0.2 . 1 . . . . 137 W N . 26983 1 245 . 1 1 140 140 THR H H 1 9.638 0.02 . 1 . . . . 138 T H . 26983 1 246 . 1 1 140 140 THR N N 15 114.072 0.2 . 1 . . . . 138 T N . 26983 1 247 . 1 1 141 141 THR H H 1 7.314 0.02 . 1 . . . . 139 T H . 26983 1 248 . 1 1 141 141 THR N N 15 113.360 0.2 . 1 . . . . 139 T N . 26983 1 249 . 1 1 142 142 ASP H H 1 7.748 0.02 . 1 . . . . 140 D H . 26983 1 250 . 1 1 142 142 ASP N N 15 122.669 0.2 . 1 . . . . 140 D N . 26983 1 251 . 1 1 143 143 TYR H H 1 6.339 0.02 . 1 . . . . 141 Y H . 26983 1 252 . 1 1 143 143 TYR N N 15 118.483 0.2 . 1 . . . . 141 Y N . 26983 1 253 . 1 1 144 144 ASP H H 1 7.672 0.02 . 1 . . . . 142 D H . 26983 1 254 . 1 1 144 144 ASP N N 15 121.360 0.2 . 1 . . . . 142 D N . 26983 1 255 . 1 1 145 145 ASN H H 1 7.157 0.02 . 1 . . . . 143 N H . 26983 1 256 . 1 1 145 145 ASN N N 15 119.986 0.2 . 1 . . . . 143 N N . 26983 1 257 . 1 1 148 148 ALA H H 1 8.648 0.02 . 1 . . . . 146 A H . 26983 1 258 . 1 1 148 148 ALA N N 15 128.331 0.2 . 1 . . . . 146 A N . 26983 1 259 . 1 1 149 149 ASN H H 1 9.071 0.02 . 1 . . . . 147 N H . 26983 1 260 . 1 1 149 149 ASN N N 15 114.703 0.2 . 1 . . . . 147 N N . 26983 1 261 . 1 1 150 150 CYS H H 1 7.380 0.02 . 1 . . . . 148 C H . 26983 1 262 . 1 1 150 150 CYS N N 15 114.457 0.2 . 1 . . . . 148 C N . 26983 1 263 . 1 1 151 151 LEU H H 1 7.957 0.02 . 1 . . . . 149 L H . 26983 1 264 . 1 1 151 151 LEU N N 15 120.801 0.2 . 1 . . . . 149 L N . 26983 1 265 . 1 1 152 152 ASN H H 1 8.582 0.02 . 1 . . . . 150 N H . 26983 1 266 . 1 1 152 152 ASN N N 15 115.797 0.2 . 1 . . . . 150 N N . 26983 1 267 . 1 1 153 153 LYS H H 1 7.114 0.02 . 1 . . . . 151 K H . 26983 1 268 . 1 1 153 153 LYS N N 15 119.387 0.2 . 1 . . . . 151 K N . 26983 1 269 . 1 1 154 154 PHE H H 1 8.243 0.02 . 1 . . . . 152 F H . 26983 1 270 . 1 1 154 154 PHE N N 15 118.923 0.2 . 1 . . . . 152 F N . 26983 1 271 . 1 1 155 155 ASN H H 1 8.400 0.02 . 1 . . . . 153 N H . 26983 1 272 . 1 1 155 155 ASN N N 15 115.497 0.2 . 1 . . . . 153 N N . 26983 1 273 . 1 1 156 156 GLU H H 1 7.658 0.02 . 1 . . . . 154 E H . 26983 1 274 . 1 1 156 156 GLU N N 15 120.396 0.2 . 1 . . . . 154 E N . 26983 1 275 . 1 1 157 157 TYR H H 1 7.909 0.02 . 1 . . . . 155 Y H . 26983 1 276 . 1 1 157 157 TYR N N 15 117.948 0.2 . 1 . . . . 155 Y N . 26983 1 277 . 1 1 158 158 ALA H H 1 8.059 0.02 . 1 . . . . 156 A H . 26983 1 278 . 1 1 158 158 ALA N N 15 119.999 0.2 . 1 . . . . 156 A N . 26983 1 279 . 1 1 159 159 VAL H H 1 6.404 0.02 . 1 . . . . 157 V H . 26983 1 280 . 1 1 159 159 VAL N N 15 118.481 0.2 . 1 . . . . 157 V N . 26983 1 281 . 1 1 161 161 ARG H H 1 7.765 0.02 . 1 . . . . 159 R H . 26983 1 282 . 1 1 161 161 ARG N N 15 118.874 0.2 . 1 . . . . 159 R N . 26983 1 283 . 1 1 162 162 GLU H H 1 8.850 0.02 . 1 . . . . 160 E H . 26983 1 284 . 1 1 162 162 GLU N N 15 123.321 0.2 . 1 . . . . 160 E N . 26983 1 285 . 1 1 163 163 THR H H 1 8.199 0.02 . 1 . . . . 161 T H . 26983 1 286 . 1 1 163 163 THR N N 15 117.301 0.2 . 1 . . . . 161 T N . 26983 1 287 . 1 1 164 164 ARG H H 1 8.812 0.02 . 1 . . . . 162 R H . 26983 1 288 . 1 1 164 164 ARG N N 15 122.694 0.2 . 1 . . . . 162 R N . 26983 1 289 . 1 1 165 165 ASP H H 1 8.371 0.02 . 1 . . . . 163 D H . 26983 1 290 . 1 1 165 165 ASP N N 15 121.233 0.2 . 1 . . . . 163 D N . 26983 1 291 . 1 1 166 166 VAL H H 1 7.643 0.02 . 1 . . . . 164 V H . 26983 1 292 . 1 1 166 166 VAL N N 15 122.686 0.2 . 1 . . . . 164 V N . 26983 1 293 . 1 1 167 167 PHE H H 1 8.983 0.02 . 1 . . . . 165 F H . 26983 1 294 . 1 1 167 167 PHE N N 15 126.224 0.2 . 1 . . . . 165 F N . 26983 1 295 . 1 1 168 168 THR H H 1 6.527 0.02 . 1 . . . . 166 T H . 26983 1 296 . 1 1 168 168 THR N N 15 117.546 0.2 . 1 . . . . 166 T N . 26983 1 297 . 1 1 169 169 SER H H 1 9.098 0.02 . 1 . . . . 167 S H . 26983 1 298 . 1 1 169 169 SER N N 15 115.390 0.2 . 1 . . . . 167 S N . 26983 1 299 . 1 1 170 170 ALA H H 1 7.420 0.02 . 1 . . . . 168 A H . 26983 1 300 . 1 1 170 170 ALA N N 15 124.219 0.2 . 1 . . . . 168 A N . 26983 1 301 . 1 1 171 171 CYS H H 1 7.531 0.02 . 1 . . . . 169 C H . 26983 1 302 . 1 1 171 171 CYS N N 15 114.165 0.2 . 1 . . . . 169 C N . 26983 1 303 . 1 1 172 172 LEU H H 1 7.121 0.02 . 1 . . . . 170 L H . 26983 1 304 . 1 1 172 172 LEU N N 15 117.593 0.2 . 1 . . . . 170 L N . 26983 1 305 . 1 1 173 173 GLU H H 1 7.288 0.02 . 1 . . . . 171 E H . 26983 1 306 . 1 1 173 173 GLU N N 15 125.421 0.2 . 1 . . . . 171 E N . 26983 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 26983 _Assigned_chem_shift_list.ID 2 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _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 4 'DZ (IZCZ) compensated' . . . 26983 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 26983 2 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.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 8 8 ALA HB1 H 1 0.739 0.02 . 1 . . . . 6 A HB . 26983 2 2 . 1 1 8 8 ALA HB2 H 1 0.739 0.02 . 1 . . . . 6 A HB . 26983 2 3 . 1 1 8 8 ALA HB3 H 1 0.739 0.02 . 1 . . . . 6 A HB . 26983 2 4 . 1 1 8 8 ALA CB C 13 12.520 0.3 . 1 . . . . 6 A CB . 26983 2 5 . 1 1 11 11 ALA HB1 H 1 1.374 0.02 . 1 . . . . 9 A HB . 26983 2 6 . 1 1 11 11 ALA HB2 H 1 1.374 0.02 . 1 . . . . 9 A HB . 26983 2 7 . 1 1 11 11 ALA HB3 H 1 1.374 0.02 . 1 . . . . 9 A HB . 26983 2 8 . 1 1 11 11 ALA CB C 13 15.019 0.3 . 1 . . . . 9 A CB . 26983 2 9 . 1 1 12 12 ALA HB1 H 1 1.262 0.02 . 1 . . . . 10 A HB . 26983 2 10 . 1 1 12 12 ALA HB2 H 1 1.262 0.02 . 1 . . . . 10 A HB . 26983 2 11 . 1 1 12 12 ALA HB3 H 1 1.262 0.02 . 1 . . . . 10 A HB . 26983 2 12 . 1 1 12 12 ALA CB C 13 16.771 0.3 . 1 . . . . 10 A CB . 26983 2 13 . 1 1 15 15 ALA HB1 H 1 1.211 0.02 . 1 . . . . 13 A HB . 26983 2 14 . 1 1 15 15 ALA HB2 H 1 1.211 0.02 . 1 . . . . 13 A HB . 26983 2 15 . 1 1 15 15 ALA HB3 H 1 1.211 0.02 . 1 . . . . 13 A HB . 26983 2 16 . 1 1 15 15 ALA CB C 13 15.216 0.3 . 1 . . . . 13 A CB . 26983 2 17 . 1 1 19 19 ALA HB1 H 1 1.235 0.02 . 1 . . . . 17 A HB . 26983 2 18 . 1 1 19 19 ALA HB2 H 1 1.235 0.02 . 1 . . . . 17 A HB . 26983 2 19 . 1 1 19 19 ALA HB3 H 1 1.235 0.02 . 1 . . . . 17 A HB . 26983 2 20 . 1 1 19 19 ALA CB C 13 17.527 0.3 . 1 . . . . 17 A CB . 26983 2 21 . 1 1 23 23 LEU HD11 H 1 0.138 0.02 . 1 . . . . 21 L HD1 . 26983 2 22 . 1 1 23 23 LEU HD12 H 1 0.138 0.02 . 1 . . . . 21 L HD1 . 26983 2 23 . 1 1 23 23 LEU HD13 H 1 0.138 0.02 . 1 . . . . 21 L HD1 . 26983 2 24 . 1 1 23 23 LEU HD21 H 1 -0.298 0.02 . 1 . . . . 21 L HD2 . 26983 2 25 . 1 1 23 23 LEU HD22 H 1 -0.298 0.02 . 1 . . . . 21 L HD2 . 26983 2 26 . 1 1 23 23 LEU HD23 H 1 -0.298 0.02 . 1 . . . . 21 L HD2 . 26983 2 27 . 1 1 23 23 LEU CD1 C 13 20.619 0.3 . 1 . . . . 21 L CD1 . 26983 2 28 . 1 1 23 23 LEU CD2 C 13 19.252 0.3 . 1 . . . . 21 L CD2 . 26983 2 29 . 1 1 25 25 ALA HB1 H 1 1.564 0.02 . 1 . . . . 23 A HB . 26983 2 30 . 1 1 25 25 ALA HB2 H 1 1.564 0.02 . 1 . . . . 23 A HB . 26983 2 31 . 1 1 25 25 ALA HB3 H 1 1.564 0.02 . 1 . . . . 23 A HB . 26983 2 32 . 1 1 25 25 ALA CB C 13 15.593 0.3 . 1 . . . . 23 A CB . 26983 2 33 . 1 1 27 27 VAL HG11 H 1 0.642 0.02 . 1 . . . . 25 V HG1 . 26983 2 34 . 1 1 27 27 VAL HG12 H 1 0.642 0.02 . 1 . . . . 25 V HG1 . 26983 2 35 . 1 1 27 27 VAL HG13 H 1 0.642 0.02 . 1 . . . . 25 V HG1 . 26983 2 36 . 1 1 27 27 VAL HG21 H 1 0.795 0.02 . 1 . . . . 25 V HG2 . 26983 2 37 . 1 1 27 27 VAL HG22 H 1 0.795 0.02 . 1 . . . . 25 V HG2 . 26983 2 38 . 1 1 27 27 VAL HG23 H 1 0.795 0.02 . 1 . . . . 25 V HG2 . 26983 2 39 . 1 1 27 27 VAL CG1 C 13 19.788 0.3 . 1 . . . . 25 V CG1 . 26983 2 40 . 1 1 27 27 VAL CG2 C 13 18.224 0.3 . 1 . . . . 25 V CG2 . 26983 2 41 . 1 1 30 30 VAL HG21 H 1 -0.035 0.02 . 1 . . . . 28 V HG2 . 26983 2 42 . 1 1 30 30 VAL HG22 H 1 -0.035 0.02 . 1 . . . . 28 V HG2 . 26983 2 43 . 1 1 30 30 VAL HG23 H 1 -0.035 0.02 . 1 . . . . 28 V HG2 . 26983 2 44 . 1 1 30 30 VAL CG2 C 13 17.855 0.3 . 1 . . . . 28 V CG2 . 26983 2 45 . 1 1 33 33 MET HE1 H 1 1.544 0.02 . 1 . . . . 31 M HE . 26983 2 46 . 1 1 33 33 MET HE2 H 1 1.544 0.02 . 1 . . . . 31 M HE . 26983 2 47 . 1 1 33 33 MET HE3 H 1 1.544 0.02 . 1 . . . . 31 M HE . 26983 2 48 . 1 1 33 33 MET CE C 13 13.540 0.3 . 1 . . . . 31 M CE . 26983 2 49 . 1 1 34 34 VAL HG11 H 1 1.055 0.02 . 1 . . . . 32 V HG1 . 26983 2 50 . 1 1 34 34 VAL HG12 H 1 1.055 0.02 . 1 . . . . 32 V HG1 . 26983 2 51 . 1 1 34 34 VAL HG13 H 1 1.055 0.02 . 1 . . . . 32 V HG1 . 26983 2 52 . 1 1 34 34 VAL HG21 H 1 0.878 0.02 . 1 . . . . 32 V HG2 . 26983 2 53 . 1 1 34 34 VAL HG22 H 1 0.878 0.02 . 1 . . . . 32 V HG2 . 26983 2 54 . 1 1 34 34 VAL HG23 H 1 0.878 0.02 . 1 . . . . 32 V HG2 . 26983 2 55 . 1 1 34 34 VAL CG1 C 13 20.252 0.3 . 1 . . . . 32 V CG1 . 26983 2 56 . 1 1 34 34 VAL CG2 C 13 17.475 0.3 . 1 . . . . 32 V CG2 . 26983 2 57 . 1 1 36 36 ALA HB1 H 1 1.397 0.02 . 1 . . . . 34 A HB . 26983 2 58 . 1 1 36 36 ALA HB2 H 1 1.397 0.02 . 1 . . . . 34 A HB . 26983 2 59 . 1 1 36 36 ALA HB3 H 1 1.397 0.02 . 1 . . . . 34 A HB . 26983 2 60 . 1 1 36 36 ALA CB C 13 20.621 0.3 . 1 . . . . 34 A CB . 26983 2 61 . 1 1 37 37 THR HG21 H 1 1.287 0.02 . 1 . . . . 35 T HG2 . 26983 2 62 . 1 1 37 37 THR HG22 H 1 1.287 0.02 . 1 . . . . 35 T HG2 . 26983 2 63 . 1 1 37 37 THR HG23 H 1 1.287 0.02 . 1 . . . . 35 T HG2 . 26983 2 64 . 1 1 37 37 THR CG2 C 13 19.515 0.3 . 1 . . . . 35 T CG2 . 26983 2 65 . 1 1 49 49 THR HG21 H 1 0.990 0.02 . 1 . . . . 47 T HG2 . 26983 2 66 . 1 1 49 49 THR HG22 H 1 0.990 0.02 . 1 . . . . 47 T HG2 . 26983 2 67 . 1 1 49 49 THR HG23 H 1 0.990 0.02 . 1 . . . . 47 T HG2 . 26983 2 68 . 1 1 49 49 THR CG2 C 13 19.713 0.3 . 1 . . . . 47 T CG2 . 26983 2 69 . 1 1 51 51 VAL HG11 H 1 0.247 0.02 . 1 . . . . 49 V HG1 . 26983 2 70 . 1 1 51 51 VAL HG12 H 1 0.247 0.02 . 1 . . . . 49 V HG1 . 26983 2 71 . 1 1 51 51 VAL HG13 H 1 0.247 0.02 . 1 . . . . 49 V HG1 . 26983 2 72 . 1 1 51 51 VAL HG21 H 1 0.145 0.02 . 1 . . . . 49 V HG2 . 26983 2 73 . 1 1 51 51 VAL HG22 H 1 0.145 0.02 . 1 . . . . 49 V HG2 . 26983 2 74 . 1 1 51 51 VAL HG23 H 1 0.145 0.02 . 1 . . . . 49 V HG2 . 26983 2 75 . 1 1 51 51 VAL CG1 C 13 18.576 0.3 . 1 . . . . 49 V CG1 . 26983 2 76 . 1 1 51 51 VAL CG2 C 13 18.248 0.3 . 1 . . . . 49 V CG2 . 26983 2 77 . 1 1 53 53 VAL HG11 H 1 0.640 0.02 . 1 . . . . 51 V HG1 . 26983 2 78 . 1 1 53 53 VAL HG12 H 1 0.640 0.02 . 1 . . . . 51 V HG1 . 26983 2 79 . 1 1 53 53 VAL HG13 H 1 0.640 0.02 . 1 . . . . 51 V HG1 . 26983 2 80 . 1 1 53 53 VAL HG21 H 1 -0.167 0.02 . 1 . . . . 51 V HG2 . 26983 2 81 . 1 1 53 53 VAL HG22 H 1 -0.167 0.02 . 1 . . . . 51 V HG2 . 26983 2 82 . 1 1 53 53 VAL HG23 H 1 -0.167 0.02 . 1 . . . . 51 V HG2 . 26983 2 83 . 1 1 53 53 VAL CG1 C 13 18.293 0.3 . 1 . . . . 51 V CG1 . 26983 2 84 . 1 1 53 53 VAL CG2 C 13 19.920 0.3 . 1 . . . . 51 V CG2 . 26983 2 85 . 1 1 54 54 MET HE1 H 1 1.929 0.02 . 1 . . . . 52 M HE . 26983 2 86 . 1 1 54 54 MET HE2 H 1 1.929 0.02 . 1 . . . . 52 M HE . 26983 2 87 . 1 1 54 54 MET HE3 H 1 1.929 0.02 . 1 . . . . 52 M HE . 26983 2 88 . 1 1 54 54 MET CE C 13 14.348 0.3 . 1 . . . . 52 M CE . 26983 2 89 . 1 1 55 55 ALA HB1 H 1 0.935 0.02 . 1 . . . . 53 A HB . 26983 2 90 . 1 1 55 55 ALA HB2 H 1 0.935 0.02 . 1 . . . . 53 A HB . 26983 2 91 . 1 1 55 55 ALA HB3 H 1 0.935 0.02 . 1 . . . . 53 A HB . 26983 2 92 . 1 1 55 55 ALA CB C 13 21.024 0.3 . 1 . . . . 53 A CB . 26983 2 93 . 1 1 58 58 VAL HG11 H 1 0.957 0.02 . 1 . . . . 56 V HG1 . 26983 2 94 . 1 1 58 58 VAL HG12 H 1 0.957 0.02 . 1 . . . . 56 V HG1 . 26983 2 95 . 1 1 58 58 VAL HG13 H 1 0.957 0.02 . 1 . . . . 56 V HG1 . 26983 2 96 . 1 1 58 58 VAL HG21 H 1 0.904 0.02 . 1 . . . . 56 V HG2 . 26983 2 97 . 1 1 58 58 VAL HG22 H 1 0.904 0.02 . 1 . . . . 56 V HG2 . 26983 2 98 . 1 1 58 58 VAL HG23 H 1 0.904 0.02 . 1 . . . . 56 V HG2 . 26983 2 99 . 1 1 58 58 VAL CG1 C 13 17.863 0.3 . 1 . . . . 56 V CG1 . 26983 2 100 . 1 1 58 58 VAL CG2 C 13 20.020 0.3 . 1 . . . . 56 V CG2 . 26983 2 101 . 1 1 65 65 ILE HG21 H 1 0.653 0.02 . 1 . . . . 63 I HG2 . 26983 2 102 . 1 1 65 65 ILE HG22 H 1 0.653 0.02 . 1 . . . . 63 I HG2 . 26983 2 103 . 1 1 65 65 ILE HG23 H 1 0.653 0.02 . 1 . . . . 63 I HG2 . 26983 2 104 . 1 1 65 65 ILE HD11 H 1 0.319 0.02 . 1 . . . . 63 I HD1 . 26983 2 105 . 1 1 65 65 ILE HD12 H 1 0.319 0.02 . 1 . . . . 63 I HD1 . 26983 2 106 . 1 1 65 65 ILE HD13 H 1 0.319 0.02 . 1 . . . . 63 I HD1 . 26983 2 107 . 1 1 65 65 ILE CG2 C 13 15.795 0.3 . 1 . . . . 63 I CG2 . 26983 2 108 . 1 1 65 65 ILE CD1 C 13 11.564 0.3 . 1 . . . . 63 I CD1 . 26983 2 109 . 1 1 70 70 LEU HD11 H 1 0.496 0.02 . 1 . . . . 68 L HD1 . 26983 2 110 . 1 1 70 70 LEU HD12 H 1 0.496 0.02 . 1 . . . . 68 L HD1 . 26983 2 111 . 1 1 70 70 LEU HD13 H 1 0.496 0.02 . 1 . . . . 68 L HD1 . 26983 2 112 . 1 1 70 70 LEU HD21 H 1 0.470 0.02 . 1 . . . . 68 L HD2 . 26983 2 113 . 1 1 70 70 LEU HD22 H 1 0.470 0.02 . 1 . . . . 68 L HD2 . 26983 2 114 . 1 1 70 70 LEU HD23 H 1 0.470 0.02 . 1 . . . . 68 L HD2 . 26983 2 115 . 1 1 70 70 LEU CD1 C 13 22.085 0.3 . 1 . . . . 68 L CD1 . 26983 2 116 . 1 1 70 70 LEU CD2 C 13 21.882 0.3 . 1 . . . . 68 L CD2 . 26983 2 117 . 1 1 72 72 MET HE1 H 1 2.010 0.02 . 1 . . . . 70 M HE . 26983 2 118 . 1 1 72 72 MET HE2 H 1 2.010 0.02 . 1 . . . . 70 M HE . 26983 2 119 . 1 1 72 72 MET HE3 H 1 2.010 0.02 . 1 . . . . 70 M HE . 26983 2 120 . 1 1 72 72 MET CE C 13 14.136 0.3 . 1 . . . . 70 M CE . 26983 2 121 . 1 1 75 75 ALA HB1 H 1 1.449 0.02 . 1 . . . . 73 A HB . 26983 2 122 . 1 1 75 75 ALA HB2 H 1 1.449 0.02 . 1 . . . . 73 A HB . 26983 2 123 . 1 1 75 75 ALA HB3 H 1 1.449 0.02 . 1 . . . . 73 A HB . 26983 2 124 . 1 1 75 75 ALA CB C 13 16.634 0.3 . 1 . . . . 73 A CB . 26983 2 125 . 1 1 77 77 THR HG21 H 1 1.122 0.02 . 1 . . . . 75 T HG2 . 26983 2 126 . 1 1 77 77 THR HG22 H 1 1.122 0.02 . 1 . . . . 75 T HG2 . 26983 2 127 . 1 1 77 77 THR HG23 H 1 1.122 0.02 . 1 . . . . 75 T HG2 . 26983 2 128 . 1 1 77 77 THR CG2 C 13 18.913 0.3 . 1 . . . . 75 T CG2 . 26983 2 129 . 1 1 82 82 ALA HB1 H 1 1.714 0.02 . 1 . . . . 80 A HB . 26983 2 130 . 1 1 82 82 ALA HB2 H 1 1.714 0.02 . 1 . . . . 80 A HB . 26983 2 131 . 1 1 82 82 ALA HB3 H 1 1.714 0.02 . 1 . . . . 80 A HB . 26983 2 132 . 1 1 82 82 ALA CB C 13 20.725 0.3 . 1 . . . . 80 A CB . 26983 2 133 . 1 1 83 83 THR HG21 H 1 1.209 0.02 . 1 . . . . 81 T HG2 . 26983 2 134 . 1 1 83 83 THR HG22 H 1 1.209 0.02 . 1 . . . . 81 T HG2 . 26983 2 135 . 1 1 83 83 THR HG23 H 1 1.209 0.02 . 1 . . . . 81 T HG2 . 26983 2 136 . 1 1 83 83 THR CG2 C 13 18.090 0.3 . 1 . . . . 81 T CG2 . 26983 2 137 . 1 1 86 86 VAL HG11 H 1 0.700 0.02 . 1 . . . . 84 V HG1 . 26983 2 138 . 1 1 86 86 VAL HG12 H 1 0.700 0.02 . 1 . . . . 84 V HG1 . 26983 2 139 . 1 1 86 86 VAL HG13 H 1 0.700 0.02 . 1 . . . . 84 V HG1 . 26983 2 140 . 1 1 86 86 VAL HG21 H 1 -0.159 0.02 . 1 . . . . 84 V HG2 . 26983 2 141 . 1 1 86 86 VAL HG22 H 1 -0.159 0.02 . 1 . . . . 84 V HG2 . 26983 2 142 . 1 1 86 86 VAL HG23 H 1 -0.159 0.02 . 1 . . . . 84 V HG2 . 26983 2 143 . 1 1 86 86 VAL CG1 C 13 19.152 0.3 . 1 . . . . 84 V CG1 . 26983 2 144 . 1 1 86 86 VAL CG2 C 13 20.201 0.3 . 1 . . . . 84 V CG2 . 26983 2 145 . 1 1 87 87 THR HG21 H 1 1.050 0.02 . 1 . . . . 85 T HG2 . 26983 2 146 . 1 1 87 87 THR HG22 H 1 1.050 0.02 . 1 . . . . 85 T HG2 . 26983 2 147 . 1 1 87 87 THR HG23 H 1 1.050 0.02 . 1 . . . . 85 T HG2 . 26983 2 148 . 1 1 87 87 THR CG2 C 13 18.151 0.3 . 1 . . . . 85 T CG2 . 26983 2 149 . 1 1 88 88 ALA HB1 H 1 1.369 0.02 . 1 . . . . 86 A HB . 26983 2 150 . 1 1 88 88 ALA HB2 H 1 1.369 0.02 . 1 . . . . 86 A HB . 26983 2 151 . 1 1 88 88 ALA HB3 H 1 1.369 0.02 . 1 . . . . 86 A HB . 26983 2 152 . 1 1 88 88 ALA CB C 13 15.022 0.3 . 1 . . . . 86 A CB . 26983 2 153 . 1 1 89 89 VAL HG21 H 1 0.489 0.02 . 1 . . . . 87 V HG2 . 26983 2 154 . 1 1 89 89 VAL HG22 H 1 0.489 0.02 . 1 . . . . 87 V HG2 . 26983 2 155 . 1 1 89 89 VAL HG23 H 1 0.489 0.02 . 1 . . . . 87 V HG2 . 26983 2 156 . 1 1 89 89 VAL CG2 C 13 16.192 0.3 . 1 . . . . 87 V CG2 . 26983 2 157 . 1 1 91 91 MET HE1 H 1 1.867 0.02 . 1 . . . . 89 M HE . 26983 2 158 . 1 1 91 91 MET HE2 H 1 1.867 0.02 . 1 . . . . 89 M HE . 26983 2 159 . 1 1 91 91 MET HE3 H 1 1.867 0.02 . 1 . . . . 89 M HE . 26983 2 160 . 1 1 91 91 MET CE C 13 14.436 0.3 . 1 . . . . 89 M CE . 26983 2 161 . 1 1 99 99 ALA HB1 H 1 0.975 0.02 . 1 . . . . 97 A HB . 26983 2 162 . 1 1 99 99 ALA HB2 H 1 0.975 0.02 . 1 . . . . 97 A HB . 26983 2 163 . 1 1 99 99 ALA HB3 H 1 0.975 0.02 . 1 . . . . 97 A HB . 26983 2 164 . 1 1 99 99 ALA CB C 13 20.936 0.3 . 1 . . . . 97 A CB . 26983 2 165 . 1 1 109 109 VAL HG21 H 1 0.613 0.02 . 1 . . . . 107 V HG2 . 26983 2 166 . 1 1 109 109 VAL HG22 H 1 0.613 0.02 . 1 . . . . 107 V HG2 . 26983 2 167 . 1 1 109 109 VAL HG23 H 1 0.613 0.02 . 1 . . . . 107 V HG2 . 26983 2 168 . 1 1 109 109 VAL CG2 C 13 18.220 0.3 . 1 . . . . 107 V CG2 . 26983 2 169 . 1 1 111 111 THR HG21 H 1 0.837 0.02 . 1 . . . . 109 T HG2 . 26983 2 170 . 1 1 111 111 THR HG22 H 1 0.837 0.02 . 1 . . . . 109 T HG2 . 26983 2 171 . 1 1 111 111 THR HG23 H 1 0.837 0.02 . 1 . . . . 109 T HG2 . 26983 2 172 . 1 1 111 111 THR CG2 C 13 18.589 0.3 . 1 . . . . 109 T CG2 . 26983 2 173 . 1 1 113 113 VAL HG21 H 1 0.819 0.02 . 1 . . . . 111 V HG2 . 26983 2 174 . 1 1 113 113 VAL HG22 H 1 0.819 0.02 . 1 . . . . 111 V HG2 . 26983 2 175 . 1 1 113 113 VAL HG23 H 1 0.819 0.02 . 1 . . . . 111 V HG2 . 26983 2 176 . 1 1 113 113 VAL CG2 C 13 18.417 0.3 . 1 . . . . 111 V CG2 . 26983 2 177 . 1 1 114 114 ILE HG21 H 1 0.570 0.02 . 1 . . . . 112 I HG2 . 26983 2 178 . 1 1 114 114 ILE HG22 H 1 0.570 0.02 . 1 . . . . 112 I HG2 . 26983 2 179 . 1 1 114 114 ILE HG23 H 1 0.570 0.02 . 1 . . . . 112 I HG2 . 26983 2 180 . 1 1 114 114 ILE HD11 H 1 -0.086 0.02 . 1 . . . . 112 I HD1 . 26983 2 181 . 1 1 114 114 ILE HD12 H 1 -0.086 0.02 . 1 . . . . 112 I HD1 . 26983 2 182 . 1 1 114 114 ILE HD13 H 1 -0.086 0.02 . 1 . . . . 112 I HD1 . 26983 2 183 . 1 1 114 114 ILE CG2 C 13 16.500 0.3 . 1 . . . . 112 I CG2 . 26983 2 184 . 1 1 114 114 ILE CD1 C 13 6.720 0.3 . 1 . . . . 112 I CD1 . 26983 2 185 . 1 1 115 115 ALA HB1 H 1 0.022 0.02 . 1 . . . . 113 A HB . 26983 2 186 . 1 1 115 115 ALA HB2 H 1 0.022 0.02 . 1 . . . . 113 A HB . 26983 2 187 . 1 1 115 115 ALA HB3 H 1 0.022 0.02 . 1 . . . . 113 A HB . 26983 2 188 . 1 1 115 115 ALA CB C 13 14.964 0.3 . 1 . . . . 113 A CB . 26983 2 189 . 1 1 123 123 VAL HG11 H 1 1.220 0.02 . 1 . . . . 121 V HG1 . 26983 2 190 . 1 1 123 123 VAL HG12 H 1 1.220 0.02 . 1 . . . . 121 V HG1 . 26983 2 191 . 1 1 123 123 VAL HG13 H 1 1.220 0.02 . 1 . . . . 121 V HG1 . 26983 2 192 . 1 1 123 123 VAL HG21 H 1 1.220 0.02 . 1 . . . . 121 V HG2 . 26983 2 193 . 1 1 123 123 VAL HG22 H 1 1.220 0.02 . 1 . . . . 121 V HG2 . 26983 2 194 . 1 1 123 123 VAL HG23 H 1 1.220 0.02 . 1 . . . . 121 V HG2 . 26983 2 195 . 1 1 123 123 VAL CG1 C 13 19.845 0.3 . 1 . . . . 121 V CG1 . 26983 2 196 . 1 1 123 123 VAL CG2 C 13 18.899 0.3 . 1 . . . . 121 V CG2 . 26983 2 197 . 1 1 124 124 ILE HG21 H 1 0.944 0.02 . 1 . . . . 122 I HG2 . 26983 2 198 . 1 1 124 124 ILE HG22 H 1 0.944 0.02 . 1 . . . . 122 I HG2 . 26983 2 199 . 1 1 124 124 ILE HG23 H 1 0.944 0.02 . 1 . . . . 122 I HG2 . 26983 2 200 . 1 1 124 124 ILE HD11 H 1 0.331 0.02 . 1 . . . . 122 I HD1 . 26983 2 201 . 1 1 124 124 ILE HD12 H 1 0.331 0.02 . 1 . . . . 122 I HD1 . 26983 2 202 . 1 1 124 124 ILE HD13 H 1 0.331 0.02 . 1 . . . . 122 I HD1 . 26983 2 203 . 1 1 124 124 ILE CG2 C 13 15.770 0.3 . 1 . . . . 122 I CG2 . 26983 2 204 . 1 1 124 124 ILE CD1 C 13 9.876 0.3 . 1 . . . . 122 I CD1 . 26983 2 205 . 1 1 126 126 VAL HG11 H 1 0.640 0.02 . 1 . . . . 124 V HG1 . 26983 2 206 . 1 1 126 126 VAL HG12 H 1 0.640 0.02 . 1 . . . . 124 V HG1 . 26983 2 207 . 1 1 126 126 VAL HG13 H 1 0.640 0.02 . 1 . . . . 124 V HG1 . 26983 2 208 . 1 1 126 126 VAL HG21 H 1 0.616 0.02 . 1 . . . . 124 V HG2 . 26983 2 209 . 1 1 126 126 VAL HG22 H 1 0.616 0.02 . 1 . . . . 124 V HG2 . 26983 2 210 . 1 1 126 126 VAL HG23 H 1 0.616 0.02 . 1 . . . . 124 V HG2 . 26983 2 211 . 1 1 126 126 VAL CG1 C 13 18.543 0.3 . 1 . . . . 124 V CG1 . 26983 2 212 . 1 1 126 126 VAL CG2 C 13 18.490 0.3 . 1 . . . . 124 V CG2 . 26983 2 213 . 1 1 129 129 THR HG21 H 1 0.979 0.02 . 1 . . . . 127 T HG2 . 26983 2 214 . 1 1 129 129 THR HG22 H 1 0.979 0.02 . 1 . . . . 127 T HG2 . 26983 2 215 . 1 1 129 129 THR HG23 H 1 0.979 0.02 . 1 . . . . 127 T HG2 . 26983 2 216 . 1 1 129 129 THR CG2 C 13 18.080 0.3 . 1 . . . . 127 T CG2 . 26983 2 217 . 1 1 138 138 LEU HD11 H 1 0.517 0.02 . 1 . . . . 136 L HD1 . 26983 2 218 . 1 1 138 138 LEU HD12 H 1 0.517 0.02 . 1 . . . . 136 L HD1 . 26983 2 219 . 1 1 138 138 LEU HD13 H 1 0.517 0.02 . 1 . . . . 136 L HD1 . 26983 2 220 . 1 1 138 138 LEU HD21 H 1 0.675 0.02 . 1 . . . . 136 L HD2 . 26983 2 221 . 1 1 138 138 LEU HD22 H 1 0.675 0.02 . 1 . . . . 136 L HD2 . 26983 2 222 . 1 1 138 138 LEU HD23 H 1 0.675 0.02 . 1 . . . . 136 L HD2 . 26983 2 223 . 1 1 138 138 LEU CD1 C 13 22.944 0.3 . 1 . . . . 136 L CD1 . 26983 2 224 . 1 1 138 138 LEU CD2 C 13 22.755 0.3 . 1 . . . . 136 L CD2 . 26983 2 225 . 1 1 146 146 ILE HG21 H 1 0.801 0.02 . 1 . . . . 144 I HG2 . 26983 2 226 . 1 1 146 146 ILE HG22 H 1 0.801 0.02 . 1 . . . . 144 I HG2 . 26983 2 227 . 1 1 146 146 ILE HG23 H 1 0.801 0.02 . 1 . . . . 144 I HG2 . 26983 2 228 . 1 1 146 146 ILE HD11 H 1 0.771 0.02 . 1 . . . . 144 I HD1 . 26983 2 229 . 1 1 146 146 ILE HD12 H 1 0.771 0.02 . 1 . . . . 144 I HD1 . 26983 2 230 . 1 1 146 146 ILE HD13 H 1 0.771 0.02 . 1 . . . . 144 I HD1 . 26983 2 231 . 1 1 146 146 ILE CG2 C 13 15.567 0.3 . 1 . . . . 144 I CG2 . 26983 2 232 . 1 1 146 146 ILE CD1 C 13 10.917 0.3 . 1 . . . . 144 I CD1 . 26983 2 233 . 1 1 148 148 ALA HB1 H 1 1.343 0.02 . 1 . . . . 146 A HB . 26983 2 234 . 1 1 148 148 ALA HB2 H 1 1.343 0.02 . 1 . . . . 146 A HB . 26983 2 235 . 1 1 148 148 ALA HB3 H 1 1.343 0.02 . 1 . . . . 146 A HB . 26983 2 236 . 1 1 148 148 ALA CB C 13 15.795 0.3 . 1 . . . . 146 A CB . 26983 2 237 . 1 1 151 151 LEU HD11 H 1 0.766 0.02 . 1 . . . . 149 L HD1 . 26983 2 238 . 1 1 151 151 LEU HD12 H 1 0.766 0.02 . 1 . . . . 149 L HD1 . 26983 2 239 . 1 1 151 151 LEU HD13 H 1 0.766 0.02 . 1 . . . . 149 L HD1 . 26983 2 240 . 1 1 151 151 LEU HD21 H 1 0.725 0.02 . 1 . . . . 149 L HD2 . 26983 2 241 . 1 1 151 151 LEU HD22 H 1 0.725 0.02 . 1 . . . . 149 L HD2 . 26983 2 242 . 1 1 151 151 LEU HD23 H 1 0.725 0.02 . 1 . . . . 149 L HD2 . 26983 2 243 . 1 1 151 151 LEU CD1 C 13 22.711 0.3 . 1 . . . . 149 L CD1 . 26983 2 244 . 1 1 151 151 LEU CD2 C 13 20.283 0.3 . 1 . . . . 149 L CD2 . 26983 2 245 . 1 1 158 158 ALA HB1 H 1 0.472 0.02 . 1 . . . . 156 A HB . 26983 2 246 . 1 1 158 158 ALA HB2 H 1 0.472 0.02 . 1 . . . . 156 A HB . 26983 2 247 . 1 1 158 158 ALA HB3 H 1 0.472 0.02 . 1 . . . . 156 A HB . 26983 2 248 . 1 1 158 158 ALA CB C 13 14.258 0.3 . 1 . . . . 156 A CB . 26983 2 249 . 1 1 159 159 VAL HG11 H 1 0.986 0.02 . 1 . . . . 157 V HG1 . 26983 2 250 . 1 1 159 159 VAL HG12 H 1 0.986 0.02 . 1 . . . . 157 V HG1 . 26983 2 251 . 1 1 159 159 VAL HG13 H 1 0.986 0.02 . 1 . . . . 157 V HG1 . 26983 2 252 . 1 1 159 159 VAL HG21 H 1 0.920 0.02 . 1 . . . . 157 V HG2 . 26983 2 253 . 1 1 159 159 VAL HG22 H 1 0.920 0.02 . 1 . . . . 157 V HG2 . 26983 2 254 . 1 1 159 159 VAL HG23 H 1 0.920 0.02 . 1 . . . . 157 V HG2 . 26983 2 255 . 1 1 159 159 VAL CG1 C 13 18.320 0.3 . 1 . . . . 157 V CG1 . 26983 2 256 . 1 1 159 159 VAL CG2 C 13 16.617 0.3 . 1 . . . . 157 V CG2 . 26983 2 257 . 1 1 166 166 VAL HG11 H 1 1.046 0.02 . 1 . . . . 164 V HG1 . 26983 2 258 . 1 1 166 166 VAL HG12 H 1 1.046 0.02 . 1 . . . . 164 V HG1 . 26983 2 259 . 1 1 166 166 VAL HG13 H 1 1.046 0.02 . 1 . . . . 164 V HG1 . 26983 2 260 . 1 1 166 166 VAL HG21 H 1 0.456 0.02 . 1 . . . . 164 V HG2 . 26983 2 261 . 1 1 166 166 VAL HG22 H 1 0.456 0.02 . 1 . . . . 164 V HG2 . 26983 2 262 . 1 1 166 166 VAL HG23 H 1 0.456 0.02 . 1 . . . . 164 V HG2 . 26983 2 263 . 1 1 166 166 VAL CG1 C 13 19.111 0.3 . 1 . . . . 164 V CG1 . 26983 2 264 . 1 1 166 166 VAL CG2 C 13 17.917 0.3 . 1 . . . . 164 V CG2 . 26983 2 265 . 1 1 170 170 ALA HB1 H 1 1.142 0.02 . 1 . . . . 168 A HB . 26983 2 266 . 1 1 170 170 ALA HB2 H 1 1.142 0.02 . 1 . . . . 168 A HB . 26983 2 267 . 1 1 170 170 ALA HB3 H 1 1.142 0.02 . 1 . . . . 168 A HB . 26983 2 268 . 1 1 170 170 ALA CB C 13 15.263 0.3 . 1 . . . . 168 A CB . 26983 2 269 . 1 1 172 172 LEU HD11 H 1 0.868 0.02 . 1 . . . . 170 L HD1 . 26983 2 270 . 1 1 172 172 LEU HD12 H 1 0.868 0.02 . 1 . . . . 170 L HD1 . 26983 2 271 . 1 1 172 172 LEU HD13 H 1 0.868 0.02 . 1 . . . . 170 L HD1 . 26983 2 272 . 1 1 172 172 LEU HD21 H 1 0.821 0.02 . 1 . . . . 170 L HD2 . 26983 2 273 . 1 1 172 172 LEU HD22 H 1 0.821 0.02 . 1 . . . . 170 L HD2 . 26983 2 274 . 1 1 172 172 LEU HD23 H 1 0.821 0.02 . 1 . . . . 170 L HD2 . 26983 2 275 . 1 1 172 172 LEU CD1 C 13 22.432 0.3 . 1 . . . . 170 L CD1 . 26983 2 276 . 1 1 172 172 LEU CD2 C 13 20.041 0.3 . 1 . . . . 170 L CD2 . 26983 2 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_list_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_1 _Order_parameter_list.Entry_ID 26983 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units s _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 1 '15N T1 relaxation' . . . 26983 1 2 '15N T2 relaxation' . . . 26983 1 3 '15N-1H NOE' . . . 26983 1 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 2 $in_house_CPRelxn_2A . . 26983 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 6 6 ASP N N 15 0.812 0.004 1.21E-10 4.95E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 2 . 1 1 7 7 TRP N N 15 0.883 0.010 5.80E-13 6.35E-12 . . . . . . . . . . . . . . . . . . . . . 26983 1 3 . 1 1 8 8 ALA N N 15 0.903 0.005 1.13E-10 1.01E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 4 . 1 1 9 9 ASP N N 15 0.699 0.005 3.24E-11 3.12E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 5 . 1 1 11 11 ALA N N 15 0.896 0.003 2.19E-11 4.26E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 6 . 1 1 12 12 ALA N N 15 0.847 0.006 6.19E-11 5.19E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 7 . 1 1 13 13 ASN N N 15 0.869 0.006 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 26983 1 8 . 1 1 14 14 GLY N N 15 0.904 0.009 1.88E-11 6.65E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 9 . 1 1 15 15 ALA N N 15 0.870 0.009 2.62E-11 5.32E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 10 . 1 1 16 16 HIS N N 15 0.846 0.006 1.68E-12 1.02E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 11 . 1 1 17 17 GLN N N 15 0.886 0.007 5.72E-12 2.31E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 12 . 1 1 18 18 ASP N N 15 0.860 0.005 5.26E-10 8.84E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 13 . 1 1 19 19 ALA N N 15 0.877 0.008 2.42E-12 1.32E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 14 . 1 1 20 20 TRP N N 15 0.906 0.009 1.59E-10 1.35E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 15 . 1 1 21 21 LYS N N 15 0.906 0.009 5.91E-11 8.43E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 16 . 1 1 22 22 SER N N 15 0.891 0.006 3.16E-12 1.59E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 17 . 1 1 23 23 LEU N N 15 0.946 0.006 4.38E-12 2.67E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 18 . 1 1 24 24 LYS N N 15 0.909 0.006 1.18E-12 9.68E-12 . . . . . . . . . . . . . . . . . . . . . 26983 1 19 . 1 1 25 25 ALA N N 15 0.936 0.004 6.31E-11 9.85E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 20 . 1 1 26 26 ARG N N 15 0.906 0.007 5.25E-10 1.53E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 21 . 1 1 27 27 VAL N N 15 0.910 0.007 1.93E-10 1.36E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 22 . 1 1 28 28 GLU N N 15 0.787 0.007 2.97E-10 6.74E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 23 . 1 1 29 29 ASN N N 15 0.817 0.007 2.64E-10 7.21E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 24 . 1 1 30 30 VAL N N 15 0.792 0.008 4.12E-10 6.41E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 25 . 1 1 31 31 TYR N N 15 0.882 0.005 7.00E-13 5.91E-12 . . . . . . . . . . . . . . . . . . . . . 26983 1 26 . 1 1 32 32 TYR N N 15 0.901 0.010 1.64E-10 1.62E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 27 . 1 1 33 33 MET N N 15 0.860 0.008 1.91E-10 1.06E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 28 . 1 1 34 34 VAL N N 15 0.912 0.008 2.78E-12 2.07E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 29 . 1 1 35 35 LYS N N 15 0.907 0.006 3.30E-10 1.59E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 30 . 1 1 36 36 ALA N N 15 0.904 0.006 4.14E-12 2.52E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 31 . 1 1 37 37 THR N N 15 0.866 0.007 9.34E-11 1.02E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 32 . 1 1 38 38 TYR N N 15 0.896 0.006 4.06E-10 1.07E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 33 . 1 1 39 39 LYS N N 15 0.847 0.007 3.15E-11 5.66E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 34 . 1 1 40 40 ASN N N 15 0.864 0.007 1.53E-11 4.17E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 35 . 1 1 41 41 ASP N N 15 0.870 0.005 4.91E-10 8.11E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 36 . 1 1 43 43 VAL N N 15 0.851 0.010 3.21E-10 1.33E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 37 . 1 1 44 44 TRP N N 15 0.913 0.013 1.58E-10 1.89E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 38 . 1 1 45 45 GLY N N 15 0.935 0.010 3.10E-10 2.51E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 39 . 1 1 46 46 ASN N N 15 0.844 0.010 7.65E-11 7.47E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 40 . 1 1 47 47 ASP N N 15 0.864 0.009 1.12E-10 1.11E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 41 . 1 1 48 48 PHE N N 15 0.871 0.009 2.43E-10 1.07E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 42 . 1 1 49 49 THR N N 15 0.937 0.008 9.65E-11 1.58E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 43 . 1 1 51 51 VAL N N 15 0.855 0.010 5.79E-11 7.94E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 44 . 1 1 53 53 VAL N N 15 0.921 0.010 2.09E-10 2.00E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 45 . 1 1 54 54 MET N N 15 0.914 0.012 7.94E-10 2.38E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 46 . 1 1 55 55 ALA N N 15 0.860 0.008 2.34E-10 1.20E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 47 . 1 1 56 56 ASN N N 15 0.830 0.012 2.84E-10 8.57E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 48 . 1 1 58 58 VAL N N 15 0.793 0.006 3.19E-10 4.00E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 49 . 1 1 59 59 ASN N N 15 0.861 0.008 3.52E-12 1.79E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 50 . 1 1 60 60 GLU N N 15 0.847 0.008 3.65E-11 6.11E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 51 . 1 1 61 61 ASP N N 15 0.822 0.006 1.99E-11 3.06E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 52 . 1 1 62 62 GLU N N 15 0.819 0.005 1.56E-10 6.12E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 53 . 1 1 63 63 LYS N N 15 0.871 0.006 5.89E-10 1.13E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 54 . 1 1 64 64 SER N N 15 0.902 0.006 3.23E-10 1.45E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 55 . 1 1 66 66 GLN N N 15 0.786 0.008 3.26E-10 5.68E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 56 . 1 1 68 68 GLU N N 15 0.838 0.006 1.54E-12 8.36E-12 . . . . . . . . . . . . . . . . . . . . . 26983 1 57 . 1 1 69 69 PHE N N 15 0.857 0.009 9.20E-13 9.32E-12 . . . . . . . . . . . . . . . . . . . . . 26983 1 58 . 1 1 71 71 PHE N N 15 0.874 0.007 2.93E-10 1.15E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 59 . 1 1 72 72 MET N N 15 0.864 0.007 2.84E-11 5.76E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 60 . 1 1 73 73 ASN N N 15 0.876 0.004 2.46E-10 7.43E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 61 . 1 1 74 74 ASN N N 15 0.823 0.007 3.64E-10 7.55E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 62 . 1 1 75 75 ALA N N 15 0.869 0.008 2.94E-11 4.68E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 63 . 1 1 76 76 ASP N N 15 0.775 0.006 3.42E-10 3.95E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 64 . 1 1 78 78 ASN N N 15 0.786 0.005 4.59E-10 4.67E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 65 . 1 1 79 79 MET N N 15 0.929 0.008 1.24E-12 1.24E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 66 . 1 1 82 82 ALA N N 15 0.856 0.006 9.20E-11 8.53E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 67 . 1 1 83 83 THR N N 15 0.809 0.009 1.12E-10 7.13E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 68 . 1 1 84 84 GLU N N 15 0.904 0.007 1.38E-11 4.90E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 69 . 1 1 85 85 LYS N N 15 0.849 0.007 1.00E-13 2.24E-12 . . . . . . . . . . . . . . . . . . . . . 26983 1 70 . 1 1 86 86 VAL N N 15 0.892 0.009 6.20E-13 6.83E-12 . . . . . . . . . . . . . . . . . . . . . 26983 1 71 . 1 1 87 87 THR N N 15 0.852 0.008 1.28E-10 9.32E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 72 . 1 1 89 89 VAL N N 15 0.873 0.008 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 26983 1 73 . 1 1 90 90 LYS N N 15 0.886 0.012 2.75E-10 1.71E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 74 . 1 1 92 92 TYR N N 15 0.851 0.005 3.06E-11 4.21E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 75 . 1 1 94 94 TYR N N 15 0.923 0.010 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 26983 1 76 . 1 1 95 95 ASN N N 15 0.830 0.008 1.40E-13 3.13E-12 . . . . . . . . . . . . . . . . . . . . . 26983 1 77 . 1 1 97 97 GLU N N 15 0.858 0.004 4.93E-11 5.50E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 78 . 1 1 98 98 ASN N N 15 0.873 0.009 3.95E-10 1.87E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 79 . 1 1 99 99 ALA N N 15 0.903 0.006 3.30E-12 1.69E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 80 . 1 1 100 100 PHE N N 15 0.884 0.005 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 26983 1 81 . 1 1 101 101 ARG N N 15 0.891 0.004 2.73E-10 1.44E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 82 . 1 1 103 103 GLU N N 15 0.887 0.008 1.94E-10 1.36E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 83 . 1 1 104 104 THR N N 15 0.889 0.006 2.44E-10 1.16E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 84 . 1 1 105 105 GLU N N 15 0.867 0.006 5.45E-10 1.09E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 85 . 1 1 106 106 ASP N N 15 0.784 0.008 4.62E-10 6.30E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 86 . 1 1 108 108 GLN N N 15 0.876 0.006 4.91E-10 1.33E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 87 . 1 1 109 109 VAL N N 15 0.825 0.006 3.74E-10 7.94E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 88 . 1 1 110 110 PHE N N 15 0.866 0.007 4.21E-10 1.28E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 89 . 1 1 111 111 THR N N 15 0.875 0.007 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 26983 1 90 . 1 1 112 112 ASP N N 15 0.886 0.009 3.41E-11 6.74E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 91 . 1 1 114 114 ILE N N 15 0.877 0.006 5.40E-11 7.80E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 92 . 1 1 115 115 ALA N N 15 0.891 0.010 4.20E-13 6.70E-12 . . . . . . . . . . . . . . . . . . . . . 26983 1 93 . 1 1 116 116 TYR N N 15 0.897 0.011 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 26983 1 94 . 1 1 117 117 SER N N 15 0.814 0.005 1.29E-10 5.08E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 95 . 1 1 118 118 ASP N N 15 0.886 0.008 5.42E-11 7.90E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 96 . 1 1 120 120 ASN N N 15 0.869 0.007 1.09E-10 1.03E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 97 . 1 1 122 122 ASP N N 15 1.000 0.000 1.91E-11 1.46E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 98 . 1 1 123 123 VAL N N 15 0.858 0.008 6.60E-13 7.97E-12 . . . . . . . . . . . . . . . . . . . . . 26983 1 99 . 1 1 126 126 VAL N N 15 0.881 0.010 6.18E-11 9.92E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 100 . 1 1 128 128 GLY N N 15 0.859 0.008 2.40E-13 3.84E-12 . . . . . . . . . . . . . . . . . . . . . 26983 1 101 . 1 1 130 130 ASP N N 15 0.806 0.007 2.02E-10 9.36E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 102 . 1 1 132 132 ASN N N 15 0.794 0.008 8.65E-11 5.96E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 103 . 1 1 134 134 GLU N N 15 0.834 0.008 3.92E-10 8.12E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 104 . 1 1 135 135 GLY N N 15 0.922 0.008 3.89E-11 8.84E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 105 . 1 1 136 136 TYR N N 15 0.860 0.007 3.63E-11 6.12E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 106 . 1 1 137 137 GLU N N 15 0.875 0.010 8.20E-13 1.18E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 107 . 1 1 139 139 TRP N N 15 0.846 0.009 1.33E-10 1.20E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 108 . 1 1 140 140 THR N N 15 0.893 0.007 1.94E-10 1.37E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 109 . 1 1 141 141 THR N N 15 1.000 0.000 5.80E-13 2.34E-12 . . . . . . . . . . . . . . . . . . . . . 26983 1 110 . 1 1 142 142 ASP N N 15 0.844 0.006 2.77E-10 7.95E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 111 . 1 1 143 143 TYR N N 15 0.821 0.008 2.27E-10 6.08E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 112 . 1 1 144 144 ASP N N 15 0.869 0.007 1.69E-10 9.94E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 113 . 1 1 148 148 ALA N N 15 0.846 0.008 8.08E-11 7.68E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 114 . 1 1 150 150 CYS N N 15 1.000 0.000 2.05E-10 4.78E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 115 . 1 1 151 151 LEU N N 15 1.000 0.000 1.64E-11 1.57E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 116 . 1 1 152 152 ASN N N 15 0.926 0.002 2.02E-10 1.11E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 117 . 1 1 154 154 PHE N N 15 0.927 0.009 1.47E-10 7.54E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 118 . 1 1 155 155 ASN N N 15 0.923 0.006 2.65E-10 1.65E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 119 . 1 1 156 156 GLU N N 15 0.903 0.005 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 26983 1 120 . 1 1 157 157 TYR N N 15 0.892 0.007 3.95E-11 6.62E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 121 . 1 1 158 158 ALA N N 15 0.907 0.007 1.14E-10 1.03E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 122 . 1 1 159 159 VAL N N 15 0.823 0.006 4.00E-14 8.94E-13 . . . . . . . . . . . . . . . . . . . . . 26983 1 123 . 1 1 161 161 ARG N N 15 0.806 0.008 2.32E-10 5.43E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 124 . 1 1 162 162 GLU N N 15 0.693 0.009 2.23E-10 5.44E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 125 . 1 1 164 164 ARG N N 15 0.900 0.009 1.22E-10 1.19E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 126 . 1 1 165 165 ASP N N 15 0.879 0.003 2.26E-12 1.21E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 127 . 1 1 166 166 VAL N N 15 0.820 0.009 1.45E-10 9.42E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 128 . 1 1 167 167 PHE N N 15 0.851 0.009 4.11E-10 1.18E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 129 . 1 1 168 168 THR N N 15 0.839 0.008 1.32E-12 8.72E-12 . . . . . . . . . . . . . . . . . . . . . 26983 1 130 . 1 1 170 170 ALA N N 15 0.861 0.006 9.47E-11 1.02E-10 . . . . . . . . . . . . . . . . . . . . . 26983 1 131 . 1 1 171 171 CYS N N 15 0.878 0.005 1.87E-10 8.61E-11 . . . . . . . . . . . . . . . . . . . . . 26983 1 stop_ save_ save_order_parameter_list_2 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_2 _Order_parameter_list.Entry_ID 26983 _Order_parameter_list.ID 2 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units s _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 4 'DZ (IZCZ) compensated' . . . 26983 2 5 'DY (IZCZ) compensated' . . . 26983 2 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 2 $in_house_CPRelxn_2A . . 26983 2 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 8 8 ALA CB C 13 1.009 0.056 3.73E-10 3.26E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 2 . 1 1 12 12 ALA CB C 13 0.770 0.078 5.69E-10 2.46E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 3 . 1 1 15 15 ALA CB C 13 0.882 0.020 4.30E-10 2.24E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 4 . 1 1 19 19 ALA CB C 13 0.702 0.033 6.42E-10 2.73E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 5 . 1 1 23 23 LEU CD1 C 13 0.630 0.042 6.50E-10 6.09E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 6 . 1 1 23 23 LEU CD2 C 13 0.591 0.058 5.18E-10 8.22E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 7 . 1 1 25 25 ALA CB C 13 1.001 0.038 4.62E-10 2.96E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 8 . 1 1 27 27 VAL CG1 C 13 0.625 0.015 5.90E-10 2.27E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 9 . 1 1 27 27 VAL CG2 C 13 0.654 0.014 5.66E-10 1.65E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 10 . 1 1 30 30 VAL CG2 C 13 0.775 0.048 1.15E-09 1.11E-10 . . . . . . . . . . . . . . . . . . . . . 26983 2 11 . 1 1 33 33 MET CE C 13 0.561 0.004 1.20E-10 3.17E-12 . . . . . . . . . . . . . . . . . . . . . 26983 2 12 . 1 1 34 34 VAL CG1 C 13 0.591 0.040 9.40E-10 6.92E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 13 . 1 1 34 34 VAL CG2 C 13 0.549 0.030 5.44E-10 2.22E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 14 . 1 1 36 36 ALA CB C 13 0.844 0.079 1.06E-09 1.22E-10 . . . . . . . . . . . . . . . . . . . . . 26983 2 15 . 1 1 37 37 THR CG2 C 13 0.821 0.039 4.02E-10 4.45E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 16 . 1 1 43 43 VAL CG1 C 13 0.627 0.026 4.72E-10 4.21E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 17 . 1 1 43 43 VAL CG2 C 13 0.883 0.061 5.87E-10 3.87E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 18 . 1 1 49 49 THR CG2 C 13 0.811 0.061 1.20E-09 8.95E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 19 . 1 1 51 51 VAL CG1 C 13 0.753 0.062 1.31E-10 2.71E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 20 . 1 1 51 51 VAL CG2 C 13 0.821 0.065 5.83E-10 9.05E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 21 . 1 1 53 53 VAL CG1 C 13 0.848 0.074 8.93E-10 1.04E-10 . . . . . . . . . . . . . . . . . . . . . 26983 2 22 . 1 1 53 53 VAL CG2 C 13 0.791 0.069 9.35E-10 1.30E-10 . . . . . . . . . . . . . . . . . . . . . 26983 2 23 . 1 1 54 54 MET CE C 13 0.379 0.003 2.20E-10 4.10E-12 . . . . . . . . . . . . . . . . . . . . . 26983 2 24 . 1 1 55 55 ALA CB C 13 0.890 0.033 3.73E-10 2.54E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 25 . 1 1 58 58 VAL CG1 C 13 0.130 0.011 2.51E-10 1.00E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 26 . 1 1 58 58 VAL CG2 C 13 0.452 0.011 5.56E-10 1.74E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 27 . 1 1 65 65 ILE CG2 C 13 0.780 0.028 3.25E-10 3.02E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 28 . 1 1 65 65 ILE CD C 13 0.590 0.019 2.50E-10 2.45E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 29 . 1 1 67 67 ALA CB C 13 0.891 0.043 3.11E-10 2.26E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 30 . 1 1 70 70 LEU CD1 C 13 0.168 0.007 4.66E-10 1.02E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 31 . 1 1 70 70 LEU CD2 C 13 0.232 0.006 5.27E-10 1.30E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 32 . 1 1 75 75 ALA CB C 13 0.700 0.012 3.21E-10 7.58E-12 . . . . . . . . . . . . . . . . . . . . . 26983 2 33 . 1 1 77 77 THR CG2 C 13 0.507 0.009 4.31E-10 8.17E-12 . . . . . . . . . . . . . . . . . . . . . 26983 2 34 . 1 1 79 79 MET CE C 13 0.250 0.004 1.30E-10 1.87E-12 . . . . . . . . . . . . . . . . . . . . . 26983 2 35 . 1 1 82 82 ALA CB C 13 0.894 0.034 4.80E-10 3.26E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 36 . 1 1 83 83 THR CG2 C 13 0.524 0.009 6.07E-10 1.30E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 37 . 1 1 86 86 VAL CG2 C 13 0.738 0.049 1.09E-09 1.05E-10 . . . . . . . . . . . . . . . . . . . . . 26983 2 38 . 1 1 87 87 THR CG2 C 13 0.813 0.042 6.78E-10 4.40E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 39 . 1 1 88 88 ALA CB C 13 0.898 0.024 4.11E-10 1.22E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 40 . 1 1 89 89 VAL CG1 C 13 0.976 0.042 1.13E-09 6.48E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 41 . 1 1 89 89 VAL CG2 C 13 0.849 0.064 6.58E-10 3.90E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 42 . 1 1 91 91 MET CE C 13 0.125 0.002 1.23E-10 4.65E-12 . . . . . . . . . . . . . . . . . . . . . 26983 2 43 . 1 1 99 99 ALA CB C 13 0.954 0.034 3.28E-10 2.53E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 44 . 1 1 109 109 VAL CG2 C 13 0.576 0.016 6.71E-10 1.90E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 45 . 1 1 111 111 THR CG2 C 13 0.610 0.041 2.53E-10 1.61E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 46 . 1 1 113 113 VAL CG2 C 13 0.622 0.042 4.00E-10 1.89E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 47 . 1 1 114 114 ILE CG2 C 13 0.759 0.056 7.45E-10 3.15E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 48 . 1 1 114 114 ILE CD C 13 0.260 0.005 1.57E-10 9.78E-12 . . . . . . . . . . . . . . . . . . . . . 26983 2 49 . 1 1 115 115 ALA CB C 13 0.967 0.045 6.99E-10 4.73E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 50 . 1 1 123 123 VAL CG1 C 13 0.861 0.050 4.04E-10 4.72E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 51 . 1 1 123 123 VAL CG2 C 13 0.094 0.013 2.50E-10 2.24E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 52 . 1 1 124 124 ILE CG2 C 13 0.701 0.054 7.11E-10 5.58E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 53 . 1 1 124 124 ILE CD C 13 0.578 0.032 2.08E-10 2.58E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 54 . 1 1 126 126 VAL CG1 C 13 0.591 0.007 5.18E-10 9.48E-12 . . . . . . . . . . . . . . . . . . . . . 26983 2 55 . 1 1 126 126 VAL CG2 C 13 0.881 0.072 3.23E-10 1.87E-10 . . . . . . . . . . . . . . . . . . . . . 26983 2 56 . 1 1 129 129 THR CG2 C 13 0.347 0.003 6.74E-10 8.62E-12 . . . . . . . . . . . . . . . . . . . . . 26983 2 57 . 1 1 138 138 LEU CD1 C 13 0.526 0.025 4.76E-10 1.72E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 58 . 1 1 138 138 LEU CD2 C 13 0.521 0.024 5.00E-10 2.08E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 59 . 1 1 140 140 THR CG2 C 13 0.497 0.019 5.80E-10 3.04E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 60 . 1 1 141 141 THR CG2 C 13 0.858 0.091 1.04E-09 7.28E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 61 . 1 1 146 146 ILE CG2 C 13 0.849 0.048 5.97E-10 3.17E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 62 . 1 1 146 146 ILE CD C 13 0.578 0.019 2.54E-10 1.84E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 63 . 1 1 148 148 ALA CB C 13 0.780 0.028 5.04E-10 2.94E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 64 . 1 1 151 151 LEU CD1 C 13 0.524 0.037 4.84E-10 7.26E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 65 . 1 1 151 151 LEU CD2 C 13 0.510 0.012 3.50E-10 2.23E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 66 . 1 1 158 158 ALA CB C 13 0.909 0.046 4.46E-10 3.43E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 67 . 1 1 159 159 VAL CG1 C 13 0.695 0.024 4.20E-10 1.33E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 68 . 1 1 159 159 VAL CG2 C 13 0.310 0.007 5.37E-10 7.16E-12 . . . . . . . . . . . . . . . . . . . . . 26983 2 69 . 1 1 163 163 THR CG2 C 13 0.420 0.012 8.52E-10 1.43E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 70 . 1 1 166 166 VAL CG1 C 13 0.944 0.060 5.97E-10 5.87E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 71 . 1 1 166 166 VAL CG2 C 13 0.777 0.044 3.06E-10 3.23E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 72 . 1 1 170 170 ALA CB C 13 0.819 0.016 4.56E-10 1.69E-11 . . . . . . . . . . . . . . . . . . . . . 26983 2 73 . 1 1 172 172 LEU CD1 C 13 0.287 0.004 4.75E-10 9.20E-12 . . . . . . . . . . . . . . . . . . . . . 26983 2 74 . 1 1 172 172 LEU CD2 C 13 0.266 0.004 3.81E-10 6.93E-12 . . . . . . . . . . . . . . . . . . . . . 26983 2 stop_ save_