data_25727 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25727 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for Histamine-Binding Protein (D24R) bound to histamine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-27 _Entry.Accession_date 2015-07-27 _Entry.Last_release_date 2015-07-27 _Entry.Original_release_date 2015-07-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'For method development in conformational entropy' 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 Jackwee Lim . . . . 25727 2 Kathleen Valentine . G. . . 25727 3 Vignesh Kasinath . . . . 25727 4 Kyle Harpole . W. . . 25727 5 Kim Sharp . A. . . 25727 6 Joshua Wand . A. . . 25727 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25727 order_parameters 2 25727 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 381 25727 '15N chemical shifts' 160 25727 '1H chemical shifts' 367 25727 'order parameters' 210 25727 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 . 25727 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25728 'HBPd24r (apo form)' 25727 PDB 3G7X 'Entry containing 1H, 15N and 13C assignment for this molecule' 25727 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25727 _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. . . 25727 1 2 Kyle Harpole K. W. . . 25727 1 3 Vignesh Kasinath V. . . . 25727 1 4 Jackwee Lim J. . . . 25727 1 5 Jeffrey Granja J. . . . 25727 1 6 Kathleen Valentine K. G. . . 25727 1 7 Kim Sharp K. A. . . 25727 1 8 'A Joshua' Wand A. J. . . 25727 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Binding Affinities' 25727 1 Entropy 25727 1 Ligand 25727 1 Protein 25727 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25727 _Assembly.ID 1 _Assembly.Name 'HBPd24r bound to histamine' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 HBPd24r 1 $HBP(d24r) A . yes native no no . . . 25727 1 2 histamine 2 $entity_HSM B . no native no no . . . 25727 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 HBPdr24r_mutant 1 CYS 50 50 SG . 1 HBPdr24r_mutant 1 CYS 171 171 SG . HBPdr24r_mutant . 50 CYS SG . HBPdr24r_mutant . 171 CYS SG 25727 1 2 disulfide single . 1 HBPdr24r_mutant 1 CYS 121 121 SG . 1 HBPdr24r_mutant 1 CYS 150 150 SG . HBPdr24r_mutant . 121 CYS SG . HBPdr24r_mutant . 150 CYS SG 25727 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 . ; NMR backbone assignment was previously reported by another group, published in J Am Chem Soc. 2010 Jun 30;132(25):8682-9 ; 25727 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Overcome host inflammatory and immune responses' 25727 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HBP(d24r) _Entity.Sf_category entity _Entity.Sf_framecode HBP(d24r) _Entity.Entry_ID 25727 _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 . _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Histamine-binding 25727 1 Serotonin-binding 25727 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 . 25727 1 2 0 SER . 25727 1 3 1 ASN . 25727 1 4 2 GLN . 25727 1 5 3 PRO . 25727 1 6 4 ASP . 25727 1 7 5 TRP . 25727 1 8 6 ALA . 25727 1 9 7 ASP . 25727 1 10 8 GLU . 25727 1 11 9 ALA . 25727 1 12 10 ALA . 25727 1 13 11 ASN . 25727 1 14 12 GLY . 25727 1 15 13 ALA . 25727 1 16 14 HIS . 25727 1 17 15 GLN . 25727 1 18 16 ASP . 25727 1 19 17 ALA . 25727 1 20 18 TRP . 25727 1 21 19 LYS . 25727 1 22 20 SER . 25727 1 23 21 LEU . 25727 1 24 22 LYS . 25727 1 25 23 ALA . 25727 1 26 24 ARG . 25727 1 27 25 VAL . 25727 1 28 26 GLU . 25727 1 29 27 ASN . 25727 1 30 28 VAL . 25727 1 31 29 TYR . 25727 1 32 30 TYR . 25727 1 33 31 MET . 25727 1 34 32 VAL . 25727 1 35 33 LYS . 25727 1 36 34 ALA . 25727 1 37 35 THR . 25727 1 38 36 TYR . 25727 1 39 37 LYS . 25727 1 40 38 ASN . 25727 1 41 39 ASP . 25727 1 42 40 PRO . 25727 1 43 41 VAL . 25727 1 44 42 TRP . 25727 1 45 43 GLY . 25727 1 46 44 ASN . 25727 1 47 45 ASP . 25727 1 48 46 PHE . 25727 1 49 47 THR . 25727 1 50 48 CYS . 25727 1 51 49 VAL . 25727 1 52 50 GLY . 25727 1 53 51 VAL . 25727 1 54 52 MET . 25727 1 55 53 ALA . 25727 1 56 54 ASN . 25727 1 57 55 ASP . 25727 1 58 56 VAL . 25727 1 59 57 ASN . 25727 1 60 58 GLU . 25727 1 61 59 ASP . 25727 1 62 60 GLU . 25727 1 63 61 LYS . 25727 1 64 62 SER . 25727 1 65 63 ILE . 25727 1 66 64 GLN . 25727 1 67 65 ALA . 25727 1 68 66 GLU . 25727 1 69 67 PHE . 25727 1 70 68 LEU . 25727 1 71 69 PHE . 25727 1 72 70 MET . 25727 1 73 71 ASN . 25727 1 74 72 ASN . 25727 1 75 73 ALA . 25727 1 76 74 ASP . 25727 1 77 75 THR . 25727 1 78 76 ASN . 25727 1 79 77 MET . 25727 1 80 78 GLN . 25727 1 81 79 PHE . 25727 1 82 80 ALA . 25727 1 83 81 THR . 25727 1 84 82 GLU . 25727 1 85 83 LYS . 25727 1 86 84 VAL . 25727 1 87 85 THR . 25727 1 88 86 ALA . 25727 1 89 87 VAL . 25727 1 90 88 LYS . 25727 1 91 89 MET . 25727 1 92 90 TYR . 25727 1 93 91 GLY . 25727 1 94 92 TYR . 25727 1 95 93 ASN . 25727 1 96 94 ARG . 25727 1 97 95 GLU . 25727 1 98 96 ASN . 25727 1 99 97 ALA . 25727 1 100 98 PHE . 25727 1 101 99 ARG . 25727 1 102 100 TYR . 25727 1 103 101 GLU . 25727 1 104 102 THR . 25727 1 105 103 GLU . 25727 1 106 104 ASP . 25727 1 107 105 GLY . 25727 1 108 106 GLN . 25727 1 109 107 VAL . 25727 1 110 108 PHE . 25727 1 111 109 THR . 25727 1 112 110 ASP . 25727 1 113 111 VAL . 25727 1 114 112 ILE . 25727 1 115 113 ALA . 25727 1 116 114 TYR . 25727 1 117 115 SER . 25727 1 118 116 ASP . 25727 1 119 117 ASP . 25727 1 120 118 ASN . 25727 1 121 119 CYS . 25727 1 122 120 ASP . 25727 1 123 121 VAL . 25727 1 124 122 ILE . 25727 1 125 123 TYR . 25727 1 126 124 VAL . 25727 1 127 125 PRO . 25727 1 128 126 GLY . 25727 1 129 127 THR . 25727 1 130 128 ASP . 25727 1 131 129 GLY . 25727 1 132 130 ASN . 25727 1 133 131 GLU . 25727 1 134 132 GLU . 25727 1 135 133 GLY . 25727 1 136 134 TYR . 25727 1 137 135 GLU . 25727 1 138 136 LEU . 25727 1 139 137 TRP . 25727 1 140 138 THR . 25727 1 141 139 THR . 25727 1 142 140 ASP . 25727 1 143 141 TYR . 25727 1 144 142 ASP . 25727 1 145 143 ASN . 25727 1 146 144 ILE . 25727 1 147 145 PRO . 25727 1 148 146 ALA . 25727 1 149 147 ASN . 25727 1 150 148 CYS . 25727 1 151 149 LEU . 25727 1 152 150 ASN . 25727 1 153 151 LYS . 25727 1 154 152 PHE . 25727 1 155 153 ASN . 25727 1 156 154 GLU . 25727 1 157 155 TYR . 25727 1 158 156 ALA . 25727 1 159 157 VAL . 25727 1 160 158 GLY . 25727 1 161 159 ARG . 25727 1 162 160 GLU . 25727 1 163 161 THR . 25727 1 164 162 ARG . 25727 1 165 163 ASP . 25727 1 166 164 VAL . 25727 1 167 165 PHE . 25727 1 168 166 THR . 25727 1 169 167 SER . 25727 1 170 168 ALA . 25727 1 171 169 CYS . 25727 1 172 170 LEU . 25727 1 173 171 GLU . 25727 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 25727 1 . SER 2 2 25727 1 . ASN 3 3 25727 1 . GLN 4 4 25727 1 . PRO 5 5 25727 1 . ASP 6 6 25727 1 . TRP 7 7 25727 1 . ALA 8 8 25727 1 . ASP 9 9 25727 1 . GLU 10 10 25727 1 . ALA 11 11 25727 1 . ALA 12 12 25727 1 . ASN 13 13 25727 1 . GLY 14 14 25727 1 . ALA 15 15 25727 1 . HIS 16 16 25727 1 . GLN 17 17 25727 1 . ASP 18 18 25727 1 . ALA 19 19 25727 1 . TRP 20 20 25727 1 . LYS 21 21 25727 1 . SER 22 22 25727 1 . LEU 23 23 25727 1 . LYS 24 24 25727 1 . ALA 25 25 25727 1 . ARG 26 26 25727 1 . VAL 27 27 25727 1 . GLU 28 28 25727 1 . ASN 29 29 25727 1 . VAL 30 30 25727 1 . TYR 31 31 25727 1 . TYR 32 32 25727 1 . MET 33 33 25727 1 . VAL 34 34 25727 1 . LYS 35 35 25727 1 . ALA 36 36 25727 1 . THR 37 37 25727 1 . TYR 38 38 25727 1 . LYS 39 39 25727 1 . ASN 40 40 25727 1 . ASP 41 41 25727 1 . PRO 42 42 25727 1 . VAL 43 43 25727 1 . TRP 44 44 25727 1 . GLY 45 45 25727 1 . ASN 46 46 25727 1 . ASP 47 47 25727 1 . PHE 48 48 25727 1 . THR 49 49 25727 1 . CYS 50 50 25727 1 . VAL 51 51 25727 1 . GLY 52 52 25727 1 . VAL 53 53 25727 1 . MET 54 54 25727 1 . ALA 55 55 25727 1 . ASN 56 56 25727 1 . ASP 57 57 25727 1 . VAL 58 58 25727 1 . ASN 59 59 25727 1 . GLU 60 60 25727 1 . ASP 61 61 25727 1 . GLU 62 62 25727 1 . LYS 63 63 25727 1 . SER 64 64 25727 1 . ILE 65 65 25727 1 . GLN 66 66 25727 1 . ALA 67 67 25727 1 . GLU 68 68 25727 1 . PHE 69 69 25727 1 . LEU 70 70 25727 1 . PHE 71 71 25727 1 . MET 72 72 25727 1 . ASN 73 73 25727 1 . ASN 74 74 25727 1 . ALA 75 75 25727 1 . ASP 76 76 25727 1 . THR 77 77 25727 1 . ASN 78 78 25727 1 . MET 79 79 25727 1 . GLN 80 80 25727 1 . PHE 81 81 25727 1 . ALA 82 82 25727 1 . THR 83 83 25727 1 . GLU 84 84 25727 1 . LYS 85 85 25727 1 . VAL 86 86 25727 1 . THR 87 87 25727 1 . ALA 88 88 25727 1 . VAL 89 89 25727 1 . LYS 90 90 25727 1 . MET 91 91 25727 1 . TYR 92 92 25727 1 . GLY 93 93 25727 1 . TYR 94 94 25727 1 . ASN 95 95 25727 1 . ARG 96 96 25727 1 . GLU 97 97 25727 1 . ASN 98 98 25727 1 . ALA 99 99 25727 1 . PHE 100 100 25727 1 . ARG 101 101 25727 1 . TYR 102 102 25727 1 . GLU 103 103 25727 1 . THR 104 104 25727 1 . GLU 105 105 25727 1 . ASP 106 106 25727 1 . GLY 107 107 25727 1 . GLN 108 108 25727 1 . VAL 109 109 25727 1 . PHE 110 110 25727 1 . THR 111 111 25727 1 . ASP 112 112 25727 1 . VAL 113 113 25727 1 . ILE 114 114 25727 1 . ALA 115 115 25727 1 . TYR 116 116 25727 1 . SER 117 117 25727 1 . ASP 118 118 25727 1 . ASP 119 119 25727 1 . ASN 120 120 25727 1 . CYS 121 121 25727 1 . ASP 122 122 25727 1 . VAL 123 123 25727 1 . ILE 124 124 25727 1 . TYR 125 125 25727 1 . VAL 126 126 25727 1 . PRO 127 127 25727 1 . GLY 128 128 25727 1 . THR 129 129 25727 1 . ASP 130 130 25727 1 . GLY 131 131 25727 1 . ASN 132 132 25727 1 . GLU 133 133 25727 1 . GLU 134 134 25727 1 . GLY 135 135 25727 1 . TYR 136 136 25727 1 . GLU 137 137 25727 1 . LEU 138 138 25727 1 . TRP 139 139 25727 1 . THR 140 140 25727 1 . THR 141 141 25727 1 . ASP 142 142 25727 1 . TYR 143 143 25727 1 . ASP 144 144 25727 1 . ASN 145 145 25727 1 . ILE 146 146 25727 1 . PRO 147 147 25727 1 . ALA 148 148 25727 1 . ASN 149 149 25727 1 . CYS 150 150 25727 1 . LEU 151 151 25727 1 . ASN 152 152 25727 1 . LYS 153 153 25727 1 . PHE 154 154 25727 1 . ASN 155 155 25727 1 . GLU 156 156 25727 1 . TYR 157 157 25727 1 . ALA 158 158 25727 1 . VAL 159 159 25727 1 . GLY 160 160 25727 1 . ARG 161 161 25727 1 . GLU 162 162 25727 1 . THR 163 163 25727 1 . ARG 164 164 25727 1 . ASP 165 165 25727 1 . VAL 166 166 25727 1 . PHE 167 167 25727 1 . THR 168 168 25727 1 . SER 169 169 25727 1 . ALA 170 170 25727 1 . CYS 171 171 25727 1 . LEU 172 172 25727 1 . GLU 173 173 25727 1 stop_ save_ save_entity_HSM _Entity.Sf_category entity _Entity.Sf_framecode entity_HSM _Entity.Entry_ID 25727 _Entity.ID 2 _Entity.BMRB_code HSM _Entity.Name HISTAMINE _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 2 _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 25727 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID HISTAMINE BMRB 25727 2 HSM 'Three letter code' 25727 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 HSM $chem_comp_HSM 25727 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25727 _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 . . . . . . . . . . . . . 25727 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 25727 _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 . . . 25727 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HSM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HSM _Chem_comp.Entry_ID 25727 _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.Atom_nomenclature_source . _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 25727 HSM NCCc1c[nH]cn1 SMILES CACTVS 3.341 25727 HSM NCCc1c[nH]cn1 SMILES_CANONICAL CACTVS 3.341 25727 HSM NTYJJOPFIAHURM-UHFFFAOYSA-N InChIKey InChI 1.03 25727 HSM c1c(nc[nH]1)CCN SMILES 'OpenEye OEToolkits' 1.5.0 25727 HSM c1c(nc[nH]1)CCN SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25727 HSM n1c(cnc1)CCN SMILES ACDLabs 10.04 25727 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 25727 HSM 2-(1H-imidazol-4-yl)ethanamine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25727 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 . 25727 HSM CA CA CA CA . C . . N 0 . . . 1 no no . . . . -0.646 . 5.919 . 10.239 . -0.277 0.432 2.009 2 . 25727 HSM CB CB CB CB . C . . N 0 . . . 1 no no . . . . -1.970 . 5.583 . 9.567 . 0.480 -0.554 1.118 3 . 25727 HSM CG CG CG CG . C . . N 0 . . . 1 yes no . . . . -3.141 . 4.946 . 10.236 . 0.194 -0.246 -0.328 4 . 25727 HSM ND1 ND1 ND1 ND1 . N . . N 0 . . . 1 yes no . . . . -3.480 . 3.627 . 10.041 . -1.011 -0.265 -0.914 5 . 25727 HSM CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . -4.083 . 5.415 . 11.087 . 1.106 0.089 -1.261 6 . 25727 HSM CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . -4.545 . 3.288 . 10.731 . -0.883 0.053 -2.173 7 . 25727 HSM NE2 NE2 NE2 NE2 . N . . N 0 . . . 1 yes no . . . . -4.926 . 4.363 . 11.383 . 0.423 0.280 -2.431 8 . 25727 HSM H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . 1.359 . 5.330 . 10.186 . -0.405 -0.771 3.610 9 . 25727 HSM H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . 0.548 . 5.177 . 8.721 . -0.516 0.804 3.966 10 . 25727 HSM HA1 HA1 HA1 1HA . H . . N 0 . . . 1 no no . . . . -0.729 . 5.840 . 11.348 . -1.347 0.341 1.823 11 . 25727 HSM HA2 HA2 HA2 2HA . H . . N 0 . . . 1 no no . . . . -0.418 . 7.007 . 10.151 . 0.045 1.448 1.782 12 . 25727 HSM HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . -2.341 . 6.527 . 9.105 . 1.550 -0.463 1.305 13 . 25727 HSM HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . -1.726 . 4.950 . 8.681 . 0.157 -1.570 1.345 14 . 25727 HSM HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . -4.150 . 6.449 . 11.464 . 2.171 0.190 -1.113 15 . 25727 HSM HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . -5.025 . 2.295 . 10.757 . -1.687 0.121 -2.891 16 . 25727 HSM HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . -5.732 . 4.378 . 12.007 . 0.805 0.531 -3.287 17 . 25727 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 . 25727 HSM 2 . SING N H1 no N 2 . 25727 HSM 3 . SING N H2 no N 3 . 25727 HSM 4 . SING CA CB no N 4 . 25727 HSM 5 . SING CA HA1 no N 5 . 25727 HSM 6 . SING CA HA2 no N 6 . 25727 HSM 7 . SING CB CG no N 7 . 25727 HSM 8 . SING CB HB1 no N 8 . 25727 HSM 9 . SING CB HB2 no N 9 . 25727 HSM 10 . SING CG ND1 yes N 10 . 25727 HSM 11 . DOUB CG CD2 yes N 11 . 25727 HSM 12 . DOUB ND1 CE1 yes N 12 . 25727 HSM 13 . SING CD2 NE2 yes N 13 . 25727 HSM 14 . SING CD2 HD2 no N 14 . 25727 HSM 15 . SING CE1 NE2 yes N 15 . 25727 HSM 16 . SING CE1 HE1 no N 16 . 25727 HSM 17 . SING NE2 HE2 no N 17 . 25727 HSM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25727 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'A NMR mixture of [15N-labeled] and [13C, 55% 2H-labeled] protein' _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 HBPd24r '[U-99% 15N]' . . 1 $HBP(d24r) . . 1.5 . . mM . . . . 25727 2 2 HBPd24r '[U-99% 13C; U-55% 2H]' . . 1 $HBP(d24r) . . 1.5 . . mM . . . . 25727 2 3 Histamine 'natural abundance' . . 2 $entity_HSM . . 2.5 . . mM . . . . 25727 2 4 D2O [U-2H] . . . . . . 5 . . % . . . . 25727 2 5 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 25727 2 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 25727 2 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25727 2 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25727 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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) histamine bound' '[U-99% 13C; U-99% 15N]' . . 1 $HBP(d24r) . . 1.0 . . mM . . . . 25727 1 2 Histamine 'natural abundance' . . 2 $entity_HSM . . 1.5 . . mM . . . . 25727 1 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 25727 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25727 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 25727 1 6 H2O 'natuarl abundance' . . . . . . 95 . . % . . . . 25727 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 25727 _Sample_condition_list.ID 1 _Sample_condition_list.Details '50 mM KPi pH 7.3' 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 25727 1 pH 7.3 . pH 25727 1 pressure 1 . atm 25727 1 temperature 298 . K 25727 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 25727 _Sample_condition_list.ID 2 _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' 50 . mM 25727 2 pH 7.3 . pH 25727 2 pressure 1 . atm 25727 2 temperature 298 . K 25727 2 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 25727 _Software.ID 1 _Software.Type . _Software.Name Felix _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 25727 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25727 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25727 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25727 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25727 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 25727 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25727 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Second magnetic field for collecting data for order parameters' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 25727 _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 'First magnetic field for collecting data for order parameters' . . 25727 1 2 spectrometer_2 Bruker Avance . 750 'Second magnetic field for collecting data for order parameters' . . 25727 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 25727 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25727 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25727 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25727 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25727 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25727 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25727 1 7 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25727 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25727 1 9 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25727 1 10 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25727 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 25727 1 12 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 25727 1 13 'N T1 relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 25727 1 14 'N T2 relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 25727 1 15 'N NOE relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 25727 1 16 'Dz (IzCz) compensated relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 25727 1 17 'Dy (IzCz) compensated relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 25727 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 25727 _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 . . . . . 25727 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25727 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25727 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . 25727 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 25727 _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 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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 2 '3D CBCA(CO)NH' . . . 25727 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 5 5 PRO CA C 13 62.111 0.3 . . . . . . . 3 PRO CA . 25727 1 2 . 1 1 5 5 PRO CB C 13 31.283 0.3 . . . . . . . 3 PRO CB . 25727 1 3 . 1 1 6 6 ASP H H 1 8.497000 0.03 . . . . . . . 4 ASP HN . 25727 1 4 . 1 1 6 6 ASP CA C 13 56.749 0.3 . . . . . . . 4 ASP CA . 25727 1 5 . 1 1 6 6 ASP CB C 13 40.252 0.3 . . . . . . . 4 ASP CB . 25727 1 6 . 1 1 6 6 ASP N N 15 121.534000 0.3 . . . . . . . 4 ASP N . 25727 1 7 . 1 1 7 7 TRP H H 1 6.142000 0.03 . . . . . . . 5 TRP HN . 25727 1 8 . 1 1 7 7 TRP CA C 13 54.102 0.3 . . . . . . . 5 TRP CA . 25727 1 9 . 1 1 7 7 TRP CB C 13 28.643 0.3 . . . . . . . 5 TRP CB . 25727 1 10 . 1 1 7 7 TRP N N 15 110.754000 0.3 . . . . . . . 5 TRP N . 25727 1 11 . 1 1 8 8 ALA H H 1 7.292000 0.03 . . . . . . . 6 ALA HN . 25727 1 12 . 1 1 8 8 ALA HB1 H 1 0.752000 0.03 . . . . . . . 6 ALA HB1 . 25727 1 13 . 1 1 8 8 ALA HB2 H 1 0.752000 0.03 . . . . . . . 6 ALA HB1 . 25727 1 14 . 1 1 8 8 ALA HB3 H 1 0.752000 0.03 . . . . . . . 6 ALA HB1 . 25727 1 15 . 1 1 8 8 ALA CA C 13 51.528 0.3 . . . . . . . 6 ALA CA . 25727 1 16 . 1 1 8 8 ALA CB C 13 15.415 0.3 . . . . . . . 6 ALA CB . 25727 1 17 . 1 1 8 8 ALA N N 15 130.922000 0.3 . . . . . . . 6 ALA N . 25727 1 18 . 1 1 9 9 ASP H H 1 7.757000 0.03 . . . . . . . 7 ASP HN . 25727 1 19 . 1 1 9 9 ASP CA C 13 52.751 0.3 . . . . . . . 7 ASP CA . 25727 1 20 . 1 1 9 9 ASP CB C 13 42.115 0.3 . . . . . . . 7 ASP CB . 25727 1 21 . 1 1 9 9 ASP N N 15 124.687000 0.3 . . . . . . . 7 ASP N . 25727 1 22 . 1 1 10 10 GLU H H 1 8.960000 0.03 . . . . . . . 8 GLU HN . 25727 1 23 . 1 1 10 10 GLU CA C 13 60.34 0.3 . . . . . . . 8 GLU CA . 25727 1 24 . 1 1 10 10 GLU CB C 13 28.687 0.3 . . . . . . . 8 GLU CB . 25727 1 25 . 1 1 10 10 GLU N N 15 128.733000 0.3 . . . . . . . 8 GLU N . 25727 1 26 . 1 1 11 11 ALA H H 1 8.228000 0.03 . . . . . . . 9 ALA HN . 25727 1 27 . 1 1 11 11 ALA HB1 H 1 1.381000 0.03 . . . . . . . 9 ALA HB1 . 25727 1 28 . 1 1 11 11 ALA HB2 H 1 1.381000 0.03 . . . . . . . 9 ALA HB1 . 25727 1 29 . 1 1 11 11 ALA HB3 H 1 1.381000 0.03 . . . . . . . 9 ALA HB1 . 25727 1 30 . 1 1 11 11 ALA CA C 13 55.006 0.3 . . . . . . . 9 ALA CA . 25727 1 31 . 1 1 11 11 ALA CB C 13 18.007 0.3 . . . . . . . 9 ALA CB . 25727 1 32 . 1 1 11 11 ALA N N 15 122.046000 0.3 . . . . . . . 9 ALA N . 25727 1 33 . 1 1 12 12 ALA H H 1 7.600000 0.03 . . . . . . . 10 ALA HN . 25727 1 34 . 1 1 12 12 ALA HB1 H 1 1.277000 0.03 . . . . . . . 10 ALA HB1 . 25727 1 35 . 1 1 12 12 ALA HB2 H 1 1.277000 0.03 . . . . . . . 10 ALA HB1 . 25727 1 36 . 1 1 12 12 ALA HB3 H 1 1.277000 0.03 . . . . . . . 10 ALA HB1 . 25727 1 37 . 1 1 12 12 ALA CA C 13 54.362 0.3 . . . . . . . 10 ALA CA . 25727 1 38 . 1 1 12 12 ALA CB C 13 19.653 0.3 . . . . . . . 10 ALA CB . 25727 1 39 . 1 1 12 12 ALA N N 15 117.900000 0.3 . . . . . . . 10 ALA N . 25727 1 40 . 1 1 13 13 ASN H H 1 8.517000 0.03 . . . . . . . 11 ASN HN . 25727 1 41 . 1 1 13 13 ASN CA C 13 53.925 0.3 . . . . . . . 11 ASN CA . 25727 1 42 . 1 1 13 13 ASN CB C 13 41.941 0.3 . . . . . . . 11 ASN CB . 25727 1 43 . 1 1 13 13 ASN N N 15 112.240000 0.3 . . . . . . . 11 ASN N . 25727 1 44 . 1 1 14 14 GLY H H 1 8.686000 0.03 . . . . . . . 12 GLY HN . 25727 1 45 . 1 1 14 14 GLY CA C 13 48.678 0.3 . . . . . . . 12 GLY CA . 25727 1 46 . 1 1 14 14 GLY N N 15 111.464000 0.3 . . . . . . . 12 GLY N . 25727 1 47 . 1 1 15 15 ALA H H 1 8.454000 0.03 . . . . . . . 13 ALA HN . 25727 1 48 . 1 1 15 15 ALA HB1 H 1 1.221000 0.03 . . . . . . . 13 ALA HB1 . 25727 1 49 . 1 1 15 15 ALA HB2 H 1 1.221000 0.03 . . . . . . . 13 ALA HB1 . 25727 1 50 . 1 1 15 15 ALA HB3 H 1 1.221000 0.03 . . . . . . . 13 ALA HB1 . 25727 1 51 . 1 1 15 15 ALA CA C 13 54.369 0.3 . . . . . . . 13 ALA CA . 25727 1 52 . 1 1 15 15 ALA CB C 13 18.173 0.3 . . . . . . . 13 ALA CB . 25727 1 53 . 1 1 15 15 ALA N N 15 122.599000 0.3 . . . . . . . 13 ALA N . 25727 1 54 . 1 1 16 16 HIS H H 1 8.113000 0.03 . . . . . . . 14 HIS HN . 25727 1 55 . 1 1 16 16 HIS CA C 13 53.322 0.3 . . . . . . . 14 HIS CA . 25727 1 56 . 1 1 16 16 HIS CB C 13 29.776 0.3 . . . . . . . 14 HIS CB . 25727 1 57 . 1 1 16 16 HIS N N 15 113.744000 0.3 . . . . . . . 14 HIS N . 25727 1 58 . 1 1 17 17 GLN H H 1 7.619000 0.03 . . . . . . . 15 GLN HN . 25727 1 59 . 1 1 17 17 GLN CA C 13 53.814 0.3 . . . . . . . 15 GLN CA . 25727 1 60 . 1 1 17 17 GLN CB C 13 29.684 0.3 . . . . . . . 15 GLN CB . 25727 1 61 . 1 1 17 17 GLN N N 15 119.675000 0.3 . . . . . . . 15 GLN N . 25727 1 62 . 1 1 18 18 ASP H H 1 8.290000 0.03 . . . . . . . 16 ASP HN . 25727 1 63 . 1 1 18 18 ASP CA C 13 53.322 0.3 . . . . . . . 16 ASP CA . 25727 1 64 . 1 1 18 18 ASP CB C 13 40.705 0.3 . . . . . . . 16 ASP CB . 25727 1 65 . 1 1 18 18 ASP N N 15 121.562000 0.3 . . . . . . . 16 ASP N . 25727 1 66 . 1 1 19 19 ALA H H 1 8.344000 0.03 . . . . . . . 17 ALA HN . 25727 1 67 . 1 1 19 19 ALA HB1 H 1 1.246000 0.03 . . . . . . . 17 ALA HB1 . 25727 1 68 . 1 1 19 19 ALA HB2 H 1 1.246000 0.03 . . . . . . . 17 ALA HB1 . 25727 1 69 . 1 1 19 19 ALA HB3 H 1 1.246000 0.03 . . . . . . . 17 ALA HB1 . 25727 1 70 . 1 1 19 19 ALA CA C 13 55.265 0.3 . . . . . . . 17 ALA CA . 25727 1 71 . 1 1 19 19 ALA CB C 13 20.482 0.3 . . . . . . . 17 ALA CB . 25727 1 72 . 1 1 19 19 ALA N N 15 127.557000 0.3 . . . . . . . 17 ALA N . 25727 1 73 . 1 1 20 20 TRP H H 1 9.168000 0.03 . . . . . . . 18 TRP HN . 25727 1 74 . 1 1 20 20 TRP CA C 13 58.239 0.3 . . . . . . . 18 TRP CA . 25727 1 75 . 1 1 20 20 TRP CB C 13 30.776 0.3 . . . . . . . 18 TRP CB . 25727 1 76 . 1 1 20 20 TRP N N 15 119.128000 0.3 . . . . . . . 18 TRP N . 25727 1 77 . 1 1 21 21 LYS CA C 13 59.902 0.3 . . . . . . . 19 LYS CA . 25727 1 78 . 1 1 21 21 LYS CB C 13 32.537 0.3 . . . . . . . 19 LYS CB . 25727 1 79 . 1 1 22 22 SER H H 1 7.273000 0.03 . . . . . . . 20 SER HN . 25727 1 80 . 1 1 22 22 SER CA C 13 62.335 0.3 . . . . . . . 20 SER CA . 25727 1 81 . 1 1 22 22 SER CB C 13 62.335 0.3 . . . . . . . 20 SER CB . 25727 1 82 . 1 1 22 22 SER N N 15 113.957000 0.3 . . . . . . . 20 SER N . 25727 1 83 . 1 1 23 23 LEU H H 1 8.314000 0.03 . . . . . . . 21 LEU HN . 25727 1 84 . 1 1 23 23 LEU HD11 H 1 0.160000 0.03 . . . . . . . 21 LEU HD11 . 25727 1 85 . 1 1 23 23 LEU HD12 H 1 0.160000 0.03 . . . . . . . 21 LEU HD11 . 25727 1 86 . 1 1 23 23 LEU HD13 H 1 0.160000 0.03 . . . . . . . 21 LEU HD11 . 25727 1 87 . 1 1 23 23 LEU HD21 H 1 -0.301000 0.03 . . . . . . . 21 LEU HD21 . 25727 1 88 . 1 1 23 23 LEU HD22 H 1 -0.301000 0.03 . . . . . . . 21 LEU HD21 . 25727 1 89 . 1 1 23 23 LEU HD23 H 1 -0.301000 0.03 . . . . . . . 21 LEU HD21 . 25727 1 90 . 1 1 23 23 LEU CA C 13 57.801 0.3 . . . . . . . 21 LEU CA . 25727 1 91 . 1 1 23 23 LEU CB C 13 40.553 0.3 . . . . . . . 21 LEU CB . 25727 1 92 . 1 1 23 23 LEU CD1 C 13 23.439 0.3 . . . . . . . 21 LEU CD1 . 25727 1 93 . 1 1 23 23 LEU CD2 C 13 22.12 0.3 . . . . . . . 21 LEU CD2 . 25727 1 94 . 1 1 23 23 LEU N N 15 122.978000 0.3 . . . . . . . 21 LEU N . 25727 1 95 . 1 1 24 24 LYS H H 1 7.594000 0.03 . . . . . . . 22 LYS HN . 25727 1 96 . 1 1 24 24 LYS CA C 13 59.45 0.3 . . . . . . . 22 LYS CA . 25727 1 97 . 1 1 24 24 LYS CB C 13 30.679 0.3 . . . . . . . 22 LYS CB . 25727 1 98 . 1 1 24 24 LYS N N 15 116.265000 0.3 . . . . . . . 22 LYS N . 25727 1 99 . 1 1 25 25 ALA H H 1 7.577000 0.03 . . . . . . . 23 ALA HN . 25727 1 100 . 1 1 25 25 ALA HB1 H 1 1.581000 0.03 . . . . . . . 23 ALA HB1 . 25727 1 101 . 1 1 25 25 ALA HB2 H 1 1.581000 0.03 . . . . . . . 23 ALA HB1 . 25727 1 102 . 1 1 25 25 ALA HB3 H 1 1.581000 0.03 . . . . . . . 23 ALA HB1 . 25727 1 103 . 1 1 25 25 ALA CA C 13 54.932 0.3 . . . . . . . 23 ALA CA . 25727 1 104 . 1 1 25 25 ALA CB C 13 18.492 0.3 . . . . . . . 23 ALA CB . 25727 1 105 . 1 1 25 25 ALA N N 15 123.011000 0.3 . . . . . . . 23 ALA N . 25727 1 106 . 1 1 26 26 ARG H H 1 6.940000 0.03 . . . . . . . 24 ARG HN . 25727 1 107 . 1 1 26 26 ARG CA C 13 57.024 0.3 . . . . . . . 24 ARG CA . 25727 1 108 . 1 1 26 26 ARG CB C 13 28.96 0.3 . . . . . . . 24 ARG CB . 25727 1 109 . 1 1 26 26 ARG N N 15 115.724000 0.3 . . . . . . . 24 ARG N . 25727 1 110 . 1 1 27 27 VAL H H 1 7.597000 0.03 . . . . . . . 25 VAL HN . 25727 1 111 . 1 1 27 27 VAL HG11 H 1 0.683000 0.03 . . . . . . . 25 VAL HG11 . 25727 1 112 . 1 1 27 27 VAL HG12 H 1 0.683000 0.03 . . . . . . . 25 VAL HG11 . 25727 1 113 . 1 1 27 27 VAL HG13 H 1 0.683000 0.03 . . . . . . . 25 VAL HG11 . 25727 1 114 . 1 1 27 27 VAL HG21 H 1 0.822000 0.03 . . . . . . . 25 VAL HG21 . 25727 1 115 . 1 1 27 27 VAL HG22 H 1 0.822000 0.03 . . . . . . . 25 VAL HG21 . 25727 1 116 . 1 1 27 27 VAL HG23 H 1 0.822000 0.03 . . . . . . . 25 VAL HG21 . 25727 1 117 . 1 1 27 27 VAL CA C 13 63.402 0.3 . . . . . . . 25 VAL CA . 25727 1 118 . 1 1 27 27 VAL CB C 13 31.821 0.3 . . . . . . . 25 VAL CB . 25727 1 119 . 1 1 27 27 VAL CG1 C 13 22.875 0.3 . . . . . . . 25 VAL CG1 . 25727 1 120 . 1 1 27 27 VAL CG2 C 13 21.033 0.3 . . . . . . . 25 VAL CG2 . 25727 1 121 . 1 1 27 27 VAL N N 15 119.961000 0.3 . . . . . . . 25 VAL N . 25727 1 122 . 1 1 28 28 GLU H H 1 7.051000 0.03 . . . . . . . 26 GLU HN . 25727 1 123 . 1 1 28 28 GLU CA C 13 57.07 0.3 . . . . . . . 26 GLU CA . 25727 1 124 . 1 1 28 28 GLU CB C 13 31.206 0.3 . . . . . . . 26 GLU CB . 25727 1 125 . 1 1 28 28 GLU N N 15 116.593000 0.3 . . . . . . . 26 GLU N . 25727 1 126 . 1 1 29 29 ASN H H 1 7.716000 0.03 . . . . . . . 27 ASN HN . 25727 1 127 . 1 1 29 29 ASN CA C 13 52.364 0.3 . . . . . . . 27 ASN CA . 25727 1 128 . 1 1 29 29 ASN CB C 13 43.747 0.3 . . . . . . . 27 ASN CB . 25727 1 129 . 1 1 29 29 ASN N N 15 115.377000 0.3 . . . . . . . 27 ASN N . 25727 1 130 . 1 1 30 30 VAL H H 1 7.839000 0.03 . . . . . . . 28 VAL HN . 25727 1 131 . 1 1 30 30 VAL HG11 H 1 0.830000 0.03 . . . . . . . 28 VAL HG11 . 25727 1 132 . 1 1 30 30 VAL HG12 H 1 0.830000 0.03 . . . . . . . 28 VAL HG11 . 25727 1 133 . 1 1 30 30 VAL HG13 H 1 0.830000 0.03 . . . . . . . 28 VAL HG11 . 25727 1 134 . 1 1 30 30 VAL HG21 H 1 0.082000 0.03 . . . . . . . 28 VAL HG21 . 25727 1 135 . 1 1 30 30 VAL HG22 H 1 0.082000 0.03 . . . . . . . 28 VAL HG21 . 25727 1 136 . 1 1 30 30 VAL HG23 H 1 0.082000 0.03 . . . . . . . 28 VAL HG21 . 25727 1 137 . 1 1 30 30 VAL CA C 13 62.367 0.3 . . . . . . . 28 VAL CA . 25727 1 138 . 1 1 30 30 VAL CB C 13 32.263 0.3 . . . . . . . 28 VAL CB . 25727 1 139 . 1 1 30 30 VAL CG1 C 13 22.455 0.3 . . . . . . . 28 VAL CG1 . 25727 1 140 . 1 1 30 30 VAL CG2 C 13 20.55 0.3 . . . . . . . 28 VAL CG2 . 25727 1 141 . 1 1 30 30 VAL N N 15 119.077000 0.3 . . . . . . . 28 VAL N . 25727 1 142 . 1 1 31 31 TYR H H 1 8.535000 0.03 . . . . . . . 29 TYR HN . 25727 1 143 . 1 1 31 31 TYR CA C 13 57.105 0.3 . . . . . . . 29 TYR CA . 25727 1 144 . 1 1 31 31 TYR CB C 13 41.955 0.3 . . . . . . . 29 TYR CB . 25727 1 145 . 1 1 31 31 TYR N N 15 125.254000 0.3 . . . . . . . 29 TYR N . 25727 1 146 . 1 1 32 32 TYR H H 1 9.036000 0.03 . . . . . . . 30 TYR HN . 25727 1 147 . 1 1 32 32 TYR CA C 13 56.449 0.3 . . . . . . . 30 TYR CA . 25727 1 148 . 1 1 32 32 TYR CB C 13 40.472 0.3 . . . . . . . 30 TYR CB . 25727 1 149 . 1 1 32 32 TYR N N 15 120.390000 0.3 . . . . . . . 30 TYR N . 25727 1 150 . 1 1 33 33 MET H H 1 8.723000 0.03 . . . . . . . 31 MET HN . 25727 1 151 . 1 1 33 33 MET CA C 13 54.66 0.3 . . . . . . . 31 MET CA . 25727 1 152 . 1 1 33 33 MET CB C 13 31.919 0.3 . . . . . . . 31 MET CB . 25727 1 153 . 1 1 33 33 MET N N 15 125.579000 0.3 . . . . . . . 31 MET N . 25727 1 154 . 1 1 34 34 VAL H H 1 8.592000 0.03 . . . . . . . 32 VAL HN . 25727 1 155 . 1 1 34 34 VAL HG11 H 1 1.048000 0.03 . . . . . . . 32 VAL HG11 . 25727 1 156 . 1 1 34 34 VAL HG12 H 1 1.048000 0.03 . . . . . . . 32 VAL HG11 . 25727 1 157 . 1 1 34 34 VAL HG13 H 1 1.048000 0.03 . . . . . . . 32 VAL HG11 . 25727 1 158 . 1 1 34 34 VAL HG21 H 1 0.873000 0.03 . . . . . . . 32 VAL HG21 . 25727 1 159 . 1 1 34 34 VAL HG22 H 1 0.873000 0.03 . . . . . . . 32 VAL HG21 . 25727 1 160 . 1 1 34 34 VAL HG23 H 1 0.873000 0.03 . . . . . . . 32 VAL HG21 . 25727 1 161 . 1 1 34 34 VAL CA C 13 63.426 0.3 . . . . . . . 32 VAL CA . 25727 1 162 . 1 1 34 34 VAL CB C 13 31.919 0.3 . . . . . . . 32 VAL CB . 25727 1 163 . 1 1 34 34 VAL CG1 C 13 22.999 0.3 . . . . . . . 32 VAL CG1 . 25727 1 164 . 1 1 34 34 VAL CG2 C 13 20.216 0.3 . . . . . . . 32 VAL CG2 . 25727 1 165 . 1 1 34 34 VAL N N 15 121.425000 0.3 . . . . . . . 32 VAL N . 25727 1 166 . 1 1 35 35 LYS H H 1 7.440000 0.03 . . . . . . . 33 LYS HN . 25727 1 167 . 1 1 35 35 LYS CA C 13 54.462 0.3 . . . . . . . 33 LYS CA . 25727 1 168 . 1 1 35 35 LYS CB C 13 39.686 0.3 . . . . . . . 33 LYS CB . 25727 1 169 . 1 1 35 35 LYS N N 15 117.788000 0.3 . . . . . . . 33 LYS N . 25727 1 170 . 1 1 36 36 ALA H H 1 8.533000 0.03 . . . . . . . 34 ALA HN . 25727 1 171 . 1 1 36 36 ALA HB1 H 1 1.430000 0.03 . . . . . . . 34 ALA HB1 . 25727 1 172 . 1 1 36 36 ALA HB2 H 1 1.430000 0.03 . . . . . . . 34 ALA HB1 . 25727 1 173 . 1 1 36 36 ALA HB3 H 1 1.430000 0.03 . . . . . . . 34 ALA HB1 . 25727 1 174 . 1 1 36 36 ALA CA C 13 51.518 0.3 . . . . . . . 34 ALA CA . 25727 1 175 . 1 1 36 36 ALA CB C 13 23.675 0.3 . . . . . . . 34 ALA CB . 25727 1 176 . 1 1 36 36 ALA N N 15 118.377000 0.3 . . . . . . . 34 ALA N . 25727 1 177 . 1 1 37 37 THR H H 1 8.412000 0.03 . . . . . . . 35 THR HN . 25727 1 178 . 1 1 37 37 THR HG21 H 1 1.311000 0.03 . . . . . . . 35 THR HG21 . 25727 1 179 . 1 1 37 37 THR HG22 H 1 1.311000 0.03 . . . . . . . 35 THR HG21 . 25727 1 180 . 1 1 37 37 THR HG23 H 1 1.311000 0.03 . . . . . . . 35 THR HG21 . 25727 1 181 . 1 1 37 37 THR CA C 13 61.041 0.3 . . . . . . . 35 THR CA . 25727 1 182 . 1 1 37 37 THR CB C 13 69.505 0.3 . . . . . . . 35 THR CB . 25727 1 183 . 1 1 37 37 THR CG2 C 13 22.52 0.3 . . . . . . . 35 THR CG2 . 25727 1 184 . 1 1 37 37 THR N N 15 105.176000 0.3 . . . . . . . 35 THR N . 25727 1 185 . 1 1 38 38 TYR H H 1 7.064000 0.03 . . . . . . . 36 TYR HN . 25727 1 186 . 1 1 38 38 TYR CA C 13 54.842 0.3 . . . . . . . 36 TYR CA . 25727 1 187 . 1 1 38 38 TYR CB C 13 40.516 0.3 . . . . . . . 36 TYR CB . 25727 1 188 . 1 1 38 38 TYR N N 15 116.520000 0.3 . . . . . . . 36 TYR N . 25727 1 189 . 1 1 39 39 LYS H H 1 8.941000 0.03 . . . . . . . 37 LYS HN . 25727 1 190 . 1 1 39 39 LYS CA C 13 59.014 0.3 . . . . . . . 37 LYS CA . 25727 1 191 . 1 1 39 39 LYS CB C 13 35.093 0.3 . . . . . . . 37 LYS CB . 25727 1 192 . 1 1 39 39 LYS N N 15 120.620000 0.3 . . . . . . . 37 LYS N . 25727 1 193 . 1 1 40 40 ASN H H 1 8.343000 0.03 . . . . . . . 38 ASN HN . 25727 1 194 . 1 1 40 40 ASN CA C 13 51.664 0.3 . . . . . . . 38 ASN CA . 25727 1 195 . 1 1 40 40 ASN CB C 13 41.595 0.3 . . . . . . . 38 ASN CB . 25727 1 196 . 1 1 40 40 ASN N N 15 115.615000 0.3 . . . . . . . 38 ASN N . 25727 1 197 . 1 1 41 41 ASP H H 1 8.844000 0.03 . . . . . . . 39 ASP HN . 25727 1 198 . 1 1 41 41 ASP CA C 13 51.201 0.3 . . . . . . . 39 ASP CA . 25727 1 199 . 1 1 41 41 ASP CB C 13 48.582 0.3 . . . . . . . 39 ASP CB . 25727 1 200 . 1 1 41 41 ASP N N 15 122.652000 0.3 . . . . . . . 39 ASP N . 25727 1 201 . 1 1 42 42 PRO CA C 13 65.065 0.3 . . . . . . . 40 PRO CA . 25727 1 202 . 1 1 42 42 PRO CB C 13 32.539 0.3 . . . . . . . 40 PRO CB . 25727 1 203 . 1 1 43 43 VAL H H 1 7.902000 0.03 . . . . . . . 41 VAL HN . 25727 1 204 . 1 1 43 43 VAL HG11 H 1 0.385000 0.03 . . . . . . . 41 VAL HG11 . 25727 1 205 . 1 1 43 43 VAL HG12 H 1 0.385000 0.03 . . . . . . . 41 VAL HG11 . 25727 1 206 . 1 1 43 43 VAL HG13 H 1 0.385000 0.03 . . . . . . . 41 VAL HG11 . 25727 1 207 . 1 1 43 43 VAL HG21 H 1 0.418000 0.03 . . . . . . . 41 VAL HG21 . 25727 1 208 . 1 1 43 43 VAL HG22 H 1 0.418000 0.03 . . . . . . . 41 VAL HG21 . 25727 1 209 . 1 1 43 43 VAL HG23 H 1 0.418000 0.03 . . . . . . . 41 VAL HG21 . 25727 1 210 . 1 1 43 43 VAL CA C 13 63.645 0.3 . . . . . . . 41 VAL CA . 25727 1 211 . 1 1 43 43 VAL CB C 13 32.313 0.3 . . . . . . . 41 VAL CB . 25727 1 212 . 1 1 43 43 VAL CG1 C 13 20.98 0.3 . . . . . . . 41 VAL CG1 . 25727 1 213 . 1 1 43 43 VAL CG2 C 13 19.867 0.3 . . . . . . . 41 VAL CG2 . 25727 1 214 . 1 1 43 43 VAL N N 15 116.843000 0.3 . . . . . . . 41 VAL N . 25727 1 215 . 1 1 44 44 TRP H H 1 8.753000 0.03 . . . . . . . 42 TRP HN . 25727 1 216 . 1 1 44 44 TRP CA C 13 56.672 0.3 . . . . . . . 42 TRP CA . 25727 1 217 . 1 1 44 44 TRP CB C 13 27.255 0.3 . . . . . . . 42 TRP CB . 25727 1 218 . 1 1 44 44 TRP N N 15 120.725000 0.3 . . . . . . . 42 TRP N . 25727 1 219 . 1 1 45 45 GLY CA C 13 44.16 0.3 . . . . . . . 43 GLY CA . 25727 1 220 . 1 1 46 46 ASN H H 1 8.839000 0.03 . . . . . . . 44 ASN HN . 25727 1 221 . 1 1 46 46 ASN CA C 13 52.893 0.3 . . . . . . . 44 ASN CA . 25727 1 222 . 1 1 46 46 ASN CB C 13 38.737 0.3 . . . . . . . 44 ASN CB . 25727 1 223 . 1 1 46 46 ASN N N 15 118.105000 0.3 . . . . . . . 44 ASN N . 25727 1 224 . 1 1 47 47 ASP H H 1 8.645000 0.03 . . . . . . . 45 ASP HN . 25727 1 225 . 1 1 47 47 ASP CA C 13 55.231 0.3 . . . . . . . 45 ASP CA . 25727 1 226 . 1 1 47 47 ASP CB C 13 38.977 0.3 . . . . . . . 45 ASP CB . 25727 1 227 . 1 1 47 47 ASP N N 15 122.876000 0.3 . . . . . . . 45 ASP N . 25727 1 228 . 1 1 48 48 PHE H H 1 6.985000 0.03 . . . . . . . 46 PHE HN . 25727 1 229 . 1 1 48 48 PHE CA C 13 57.625 0.3 . . . . . . . 46 PHE CA . 25727 1 230 . 1 1 48 48 PHE CB C 13 39.436 0.3 . . . . . . . 46 PHE CB . 25727 1 231 . 1 1 48 48 PHE N N 15 113.395000 0.3 . . . . . . . 46 PHE N . 25727 1 232 . 1 1 49 49 THR H H 1 9.128000 0.03 . . . . . . . 47 THR HN . 25727 1 233 . 1 1 49 49 THR HG21 H 1 1.081000 0.03 . . . . . . . 47 THR HG21 . 25727 1 234 . 1 1 49 49 THR HG22 H 1 1.081000 0.03 . . . . . . . 47 THR HG21 . 25727 1 235 . 1 1 49 49 THR HG23 H 1 1.081000 0.03 . . . . . . . 47 THR HG21 . 25727 1 236 . 1 1 49 49 THR CA C 13 60.13 0.3 . . . . . . . 47 THR CA . 25727 1 237 . 1 1 49 49 THR CB C 13 73.466 0.3 . . . . . . . 47 THR CB . 25727 1 238 . 1 1 49 49 THR CG2 C 13 20.45 0.3 . . . . . . . 47 THR CG2 . 25727 1 239 . 1 1 49 49 THR N N 15 111.153000 0.3 . . . . . . . 47 THR N . 25727 1 240 . 1 1 50 50 CYS CA C 13 55.086 0.3 . . . . . . . 48 CYS CA . 25727 1 241 . 1 1 50 50 CYS CB C 13 35.155 0.3 . . . . . . . 48 CYS CB . 25727 1 242 . 1 1 51 51 VAL H H 1 6.060000 0.03 . . . . . . . 49 VAL HN . 25727 1 243 . 1 1 51 51 VAL HG11 H 1 0.174000 0.03 . . . . . . . 49 VAL HG11 . 25727 1 244 . 1 1 51 51 VAL HG12 H 1 0.174000 0.03 . . . . . . . 49 VAL HG11 . 25727 1 245 . 1 1 51 51 VAL HG13 H 1 0.174000 0.03 . . . . . . . 49 VAL HG11 . 25727 1 246 . 1 1 51 51 VAL HG21 H 1 -0.003000 0.03 . . . . . . . 49 VAL HG21 . 25727 1 247 . 1 1 51 51 VAL HG22 H 1 -0.003000 0.03 . . . . . . . 49 VAL HG21 . 25727 1 248 . 1 1 51 51 VAL HG23 H 1 -0.003000 0.03 . . . . . . . 49 VAL HG21 . 25727 1 249 . 1 1 51 51 VAL CA C 13 62.092 0.3 . . . . . . . 49 VAL CA . 25727 1 250 . 1 1 51 51 VAL CB C 13 31.827 0.3 . . . . . . . 49 VAL CB . 25727 1 251 . 1 1 51 51 VAL CG1 C 13 21.663 0.3 . . . . . . . 49 VAL CG1 . 25727 1 252 . 1 1 51 51 VAL CG2 C 13 20.935 0.3 . . . . . . . 49 VAL CG2 . 25727 1 253 . 1 1 51 51 VAL N N 15 115.065000 0.3 . . . . . . . 49 VAL N . 25727 1 254 . 1 1 52 52 GLY H H 1 8.920000 0.03 . . . . . . . 50 GLY HN . 25727 1 255 . 1 1 52 52 GLY CA C 13 44.384 0.3 . . . . . . . 50 GLY CA . 25727 1 256 . 1 1 52 52 GLY N N 15 115.790000 0.3 . . . . . . . 50 GLY N . 25727 1 257 . 1 1 53 53 VAL H H 1 9.223000 0.03 . . . . . . . 51 VAL HN . 25727 1 258 . 1 1 53 53 VAL HG11 H 1 -0.157000 0.03 . . . . . . . 51 VAL HG11 . 25727 1 259 . 1 1 53 53 VAL HG12 H 1 -0.157000 0.03 . . . . . . . 51 VAL HG11 . 25727 1 260 . 1 1 53 53 VAL HG13 H 1 -0.157000 0.03 . . . . . . . 51 VAL HG11 . 25727 1 261 . 1 1 53 53 VAL HG21 H 1 0.609000 0.03 . . . . . . . 51 VAL HG21 . 25727 1 262 . 1 1 53 53 VAL HG22 H 1 0.609000 0.03 . . . . . . . 51 VAL HG21 . 25727 1 263 . 1 1 53 53 VAL HG23 H 1 0.609000 0.03 . . . . . . . 51 VAL HG21 . 25727 1 264 . 1 1 53 53 VAL CA C 13 58.721 0.3 . . . . . . . 51 VAL CA . 25727 1 265 . 1 1 53 53 VAL CB C 13 35.871 0.3 . . . . . . . 51 VAL CB . 25727 1 266 . 1 1 53 53 VAL CG1 C 13 23.07 0.3 . . . . . . . 51 VAL CG1 . 25727 1 267 . 1 1 53 53 VAL CG2 C 13 20.787 0.3 . . . . . . . 51 VAL CG2 . 25727 1 268 . 1 1 53 53 VAL N N 15 118.850000 0.3 . . . . . . . 51 VAL N . 25727 1 269 . 1 1 54 54 MET H H 1 8.239000 0.03 . . . . . . . 52 MET HN . 25727 1 270 . 1 1 54 54 MET CA C 13 54.461 0.3 . . . . . . . 52 MET CA . 25727 1 271 . 1 1 54 54 MET CB C 13 36.54 0.3 . . . . . . . 52 MET CB . 25727 1 272 . 1 1 54 54 MET N N 15 123.623000 0.3 . . . . . . . 52 MET N . 25727 1 273 . 1 1 55 55 ALA H H 1 8.094000 0.03 . . . . . . . 53 ALA HN . 25727 1 274 . 1 1 55 55 ALA HB1 H 1 0.969000 0.03 . . . . . . . 53 ALA HB1 . 25727 1 275 . 1 1 55 55 ALA HB2 H 1 0.969000 0.03 . . . . . . . 53 ALA HB1 . 25727 1 276 . 1 1 55 55 ALA HB3 H 1 0.969000 0.03 . . . . . . . 53 ALA HB1 . 25727 1 277 . 1 1 55 55 ALA CA C 13 50.771 0.3 . . . . . . . 53 ALA CA . 25727 1 278 . 1 1 55 55 ALA CB C 13 23.88 0.3 . . . . . . . 53 ALA CB . 25727 1 279 . 1 1 55 55 ALA N N 15 124.715000 0.3 . . . . . . . 53 ALA N . 25727 1 280 . 1 1 56 56 ASN H H 1 8.964000 0.03 . . . . . . . 54 ASN HN . 25727 1 281 . 1 1 56 56 ASN CA C 13 52.646 0.3 . . . . . . . 54 ASN CA . 25727 1 282 . 1 1 56 56 ASN CB C 13 41.0 0.3 . . . . . . . 54 ASN CB . 25727 1 283 . 1 1 56 56 ASN N N 15 117.040000 0.3 . . . . . . . 54 ASN N . 25727 1 284 . 1 1 57 57 ASP H H 1 8.178000 0.03 . . . . . . . 55 ASP HN . 25727 1 285 . 1 1 57 57 ASP CA C 13 54.406 0.3 . . . . . . . 55 ASP CA . 25727 1 286 . 1 1 57 57 ASP CB C 13 40.478 0.3 . . . . . . . 55 ASP CB . 25727 1 287 . 1 1 57 57 ASP N N 15 117.184000 0.3 . . . . . . . 55 ASP N . 25727 1 288 . 1 1 58 58 VAL H H 1 8.298000 0.03 . . . . . . . 56 VAL HN . 25727 1 289 . 1 1 58 58 VAL HG11 H 1 0.965000 0.03 . . . . . . . 56 VAL HG11 . 25727 1 290 . 1 1 58 58 VAL HG12 H 1 0.965000 0.03 . . . . . . . 56 VAL HG11 . 25727 1 291 . 1 1 58 58 VAL HG13 H 1 0.965000 0.03 . . . . . . . 56 VAL HG11 . 25727 1 292 . 1 1 58 58 VAL HG21 H 1 0.924000 0.03 . . . . . . . 56 VAL HG21 . 25727 1 293 . 1 1 58 58 VAL HG22 H 1 0.924000 0.03 . . . . . . . 56 VAL HG21 . 25727 1 294 . 1 1 58 58 VAL HG23 H 1 0.924000 0.03 . . . . . . . 56 VAL HG21 . 25727 1 295 . 1 1 58 58 VAL CA C 13 62.197 0.3 . . . . . . . 56 VAL CA . 25727 1 296 . 1 1 58 58 VAL CB C 13 34.065 0.3 . . . . . . . 56 VAL CB . 25727 1 297 . 1 1 58 58 VAL CG1 C 13 20.651 0.3 . . . . . . . 56 VAL CG1 . 25727 1 298 . 1 1 58 58 VAL CG2 C 13 22.757 0.3 . . . . . . . 56 VAL CG2 . 25727 1 299 . 1 1 58 58 VAL N N 15 119.385000 0.3 . . . . . . . 56 VAL N . 25727 1 300 . 1 1 59 59 ASN H H 1 9.224000 0.03 . . . . . . . 57 ASN HN . 25727 1 301 . 1 1 59 59 ASN CA C 13 51.66 0.3 . . . . . . . 57 ASN CA . 25727 1 302 . 1 1 59 59 ASN CB C 13 38.746 0.3 . . . . . . . 57 ASN CB . 25727 1 303 . 1 1 59 59 ASN N N 15 126.808000 0.3 . . . . . . . 57 ASN N . 25727 1 304 . 1 1 60 60 GLU H H 1 9.131000 0.03 . . . . . . . 58 GLU HN . 25727 1 305 . 1 1 60 60 GLU CA C 13 59.248 0.3 . . . . . . . 58 GLU CA . 25727 1 306 . 1 1 60 60 GLU CB C 13 29.751 0.3 . . . . . . . 58 GLU CB . 25727 1 307 . 1 1 60 60 GLU N N 15 124.463000 0.3 . . . . . . . 58 GLU N . 25727 1 308 . 1 1 61 61 ASP H H 1 8.111000 0.03 . . . . . . . 59 ASP HN . 25727 1 309 . 1 1 61 61 ASP CA C 13 57.092 0.3 . . . . . . . 59 ASP CA . 25727 1 310 . 1 1 61 61 ASP CB C 13 40.6 0.3 . . . . . . . 59 ASP CB . 25727 1 311 . 1 1 61 61 ASP N N 15 118.271000 0.3 . . . . . . . 59 ASP N . 25727 1 312 . 1 1 62 62 GLU H H 1 7.249000 0.03 . . . . . . . 60 GLU HN . 25727 1 313 . 1 1 62 62 GLU CA C 13 55.44 0.3 . . . . . . . 60 GLU CA . 25727 1 314 . 1 1 62 62 GLU CB C 13 30.838 0.3 . . . . . . . 60 GLU CB . 25727 1 315 . 1 1 62 62 GLU N N 15 116.476000 0.3 . . . . . . . 60 GLU N . 25727 1 316 . 1 1 63 63 LYS H H 1 7.370000 0.03 . . . . . . . 61 LYS HN . 25727 1 317 . 1 1 63 63 LYS CA C 13 56.566 0.3 . . . . . . . 61 LYS CA . 25727 1 318 . 1 1 63 63 LYS CB C 13 30.327 0.3 . . . . . . . 61 LYS CB . 25727 1 319 . 1 1 63 63 LYS N N 15 115.479000 0.3 . . . . . . . 61 LYS N . 25727 1 320 . 1 1 64 64 SER H H 1 7.832000 0.03 . . . . . . . 62 SER HN . 25727 1 321 . 1 1 64 64 SER CA C 13 54.95 0.3 . . . . . . . 62 SER CA . 25727 1 322 . 1 1 64 64 SER CB C 13 69.397 0.3 . . . . . . . 62 SER CB . 25727 1 323 . 1 1 64 64 SER N N 15 110.668000 0.3 . . . . . . . 62 SER N . 25727 1 324 . 1 1 65 65 ILE H H 1 9.126000 0.03 . . . . . . . 63 ILE HN . 25727 1 325 . 1 1 65 65 ILE HG21 H 1 0.683000 0.03 . . . . . . . 63 ILE HG21 . 25727 1 326 . 1 1 65 65 ILE HG22 H 1 0.683000 0.03 . . . . . . . 63 ILE HG21 . 25727 1 327 . 1 1 65 65 ILE HG23 H 1 0.683000 0.03 . . . . . . . 63 ILE HG21 . 25727 1 328 . 1 1 65 65 ILE HD11 H 1 0.364000 0.03 . . . . . . . 63 ILE HD11 . 25727 1 329 . 1 1 65 65 ILE HD12 H 1 0.364000 0.03 . . . . . . . 63 ILE HD11 . 25727 1 330 . 1 1 65 65 ILE HD13 H 1 0.364000 0.03 . . . . . . . 63 ILE HD11 . 25727 1 331 . 1 1 65 65 ILE CA C 13 59.403 0.3 . . . . . . . 63 ILE CA . 25727 1 332 . 1 1 65 65 ILE CB C 13 42.56 0.3 . . . . . . . 63 ILE CB . 25727 1 333 . 1 1 65 65 ILE CG2 C 13 18.742 0.3 . . . . . . . 63 ILE CG2 . 25727 1 334 . 1 1 65 65 ILE CD1 C 13 14.677 0.3 . . . . . . . 63 ILE CD1 . 25727 1 335 . 1 1 65 65 ILE N N 15 111.781000 0.3 . . . . . . . 63 ILE N . 25727 1 336 . 1 1 66 66 GLN H H 1 8.026000 0.03 . . . . . . . 64 GLN HN . 25727 1 337 . 1 1 66 66 GLN CA C 13 55.424 0.3 . . . . . . . 64 GLN CA . 25727 1 338 . 1 1 66 66 GLN CB C 13 29.782 0.3 . . . . . . . 64 GLN CB . 25727 1 339 . 1 1 66 66 GLN N N 15 119.873000 0.3 . . . . . . . 64 GLN N . 25727 1 340 . 1 1 67 67 ALA H H 1 9.354000 0.03 . . . . . . . 65 ALA HN . 25727 1 341 . 1 1 67 67 ALA HB1 H 1 0.683000 0.03 . . . . . . . 65 ALA HB1 . 25727 1 342 . 1 1 67 67 ALA HB2 H 1 0.683000 0.03 . . . . . . . 65 ALA HB1 . 25727 1 343 . 1 1 67 67 ALA HB3 H 1 0.683000 0.03 . . . . . . . 65 ALA HB1 . 25727 1 344 . 1 1 67 67 ALA CA C 13 50.834 0.3 . . . . . . . 65 ALA CA . 25727 1 345 . 1 1 67 67 ALA CB C 13 22.261 0.3 . . . . . . . 65 ALA CB . 25727 1 346 . 1 1 67 67 ALA N N 15 129.253000 0.3 . . . . . . . 65 ALA N . 25727 1 347 . 1 1 68 68 GLU H H 1 8.792000 0.03 . . . . . . . 66 GLU HN . 25727 1 348 . 1 1 68 68 GLU CA C 13 55.203 0.3 . . . . . . . 66 GLU CA . 25727 1 349 . 1 1 68 68 GLU CB C 13 31.397 0.3 . . . . . . . 66 GLU CB . 25727 1 350 . 1 1 68 68 GLU N N 15 122.443000 0.3 . . . . . . . 66 GLU N . 25727 1 351 . 1 1 69 69 PHE H H 1 9.797000 0.03 . . . . . . . 67 PHE HN . 25727 1 352 . 1 1 69 69 PHE CA C 13 56.84 0.3 . . . . . . . 67 PHE CA . 25727 1 353 . 1 1 69 69 PHE CB C 13 42.637 0.3 . . . . . . . 67 PHE CB . 25727 1 354 . 1 1 69 69 PHE N N 15 123.589000 0.3 . . . . . . . 67 PHE N . 25727 1 355 . 1 1 70 70 LEU H H 1 8.701000 0.03 . . . . . . . 68 LEU HN . 25727 1 356 . 1 1 70 70 LEU HD11 H 1 0.995000 0.03 . . . . . . . 68 LEU HD11 . 25727 1 357 . 1 1 70 70 LEU HD12 H 1 0.995000 0.03 . . . . . . . 68 LEU HD11 . 25727 1 358 . 1 1 70 70 LEU HD13 H 1 0.995000 0.03 . . . . . . . 68 LEU HD11 . 25727 1 359 . 1 1 70 70 LEU HD21 H 1 0.944000 0.03 . . . . . . . 68 LEU HD21 . 25727 1 360 . 1 1 70 70 LEU HD22 H 1 0.944000 0.03 . . . . . . . 68 LEU HD21 . 25727 1 361 . 1 1 70 70 LEU HD23 H 1 0.944000 0.03 . . . . . . . 68 LEU HD21 . 25727 1 362 . 1 1 70 70 LEU CA C 13 53.67 0.3 . . . . . . . 68 LEU CA . 25727 1 363 . 1 1 70 70 LEU CB C 13 44.678 0.3 . . . . . . . 68 LEU CB . 25727 1 364 . 1 1 70 70 LEU CD1 C 13 25.836 0.3 . . . . . . . 68 LEU CD1 . 25727 1 365 . 1 1 70 70 LEU CD2 C 13 25.699 0.3 . . . . . . . 68 LEU CD2 . 25727 1 366 . 1 1 70 70 LEU N N 15 121.578000 0.3 . . . . . . . 68 LEU N . 25727 1 367 . 1 1 71 71 PHE H H 1 7.950000 0.03 . . . . . . . 69 PHE HN . 25727 1 368 . 1 1 71 71 PHE CA C 13 57.065 0.3 . . . . . . . 69 PHE CA . 25727 1 369 . 1 1 71 71 PHE CB C 13 40.406 0.3 . . . . . . . 69 PHE CB . 25727 1 370 . 1 1 71 71 PHE N N 15 112.602000 0.3 . . . . . . . 69 PHE N . 25727 1 371 . 1 1 72 72 MET H H 1 8.481000 0.03 . . . . . . . 70 MET HN . 25727 1 372 . 1 1 72 72 MET CA C 13 54.232 0.3 . . . . . . . 70 MET CA . 25727 1 373 . 1 1 72 72 MET CB C 13 37.113 0.3 . . . . . . . 70 MET CB . 25727 1 374 . 1 1 72 72 MET N N 15 116.674000 0.3 . . . . . . . 70 MET N . 25727 1 375 . 1 1 73 73 ASN H H 1 8.594000 0.03 . . . . . . . 71 ASN HN . 25727 1 376 . 1 1 73 73 ASN CA C 13 53.27 0.3 . . . . . . . 71 ASN CA . 25727 1 377 . 1 1 73 73 ASN CB C 13 38.773 0.3 . . . . . . . 71 ASN CB . 25727 1 378 . 1 1 73 73 ASN N N 15 115.742000 0.3 . . . . . . . 71 ASN N . 25727 1 379 . 1 1 74 74 ASN H H 1 7.936000 0.03 . . . . . . . 72 ASN HN . 25727 1 380 . 1 1 74 74 ASN CA C 13 53.663 0.3 . . . . . . . 72 ASN CA . 25727 1 381 . 1 1 74 74 ASN CB C 13 38.248 0.3 . . . . . . . 72 ASN CB . 25727 1 382 . 1 1 74 74 ASN N N 15 111.834000 0.3 . . . . . . . 72 ASN N . 25727 1 383 . 1 1 75 75 ALA H H 1 8.808000 0.03 . . . . . . . 73 ALA HN . 25727 1 384 . 1 1 75 75 ALA HB1 H 1 1.450000 0.03 . . . . . . . 73 ALA HB1 . 25727 1 385 . 1 1 75 75 ALA HB2 H 1 1.450000 0.03 . . . . . . . 73 ALA HB1 . 25727 1 386 . 1 1 75 75 ALA HB3 H 1 1.450000 0.03 . . . . . . . 73 ALA HB1 . 25727 1 387 . 1 1 75 75 ALA CA C 13 52.998 0.3 . . . . . . . 73 ALA CA . 25727 1 388 . 1 1 75 75 ALA CB C 13 19.452 0.3 . . . . . . . 73 ALA CB . 25727 1 389 . 1 1 75 75 ALA N N 15 122.780000 0.3 . . . . . . . 73 ALA N . 25727 1 390 . 1 1 76 76 ASP H H 1 7.745000 0.03 . . . . . . . 74 ASP HN . 25727 1 391 . 1 1 76 76 ASP CA C 13 53.569 0.3 . . . . . . . 74 ASP CA . 25727 1 392 . 1 1 76 76 ASP CB C 13 43.929 0.3 . . . . . . . 74 ASP CB . 25727 1 393 . 1 1 76 76 ASP N N 15 117.400000 0.3 . . . . . . . 74 ASP N . 25727 1 394 . 1 1 77 77 THR H H 1 8.385000 0.03 . . . . . . . 75 THR HN . 25727 1 395 . 1 1 77 77 THR HG21 H 1 1.141000 0.03 . . . . . . . 75 THR HG21 . 25727 1 396 . 1 1 77 77 THR HG22 H 1 1.141000 0.03 . . . . . . . 75 THR HG21 . 25727 1 397 . 1 1 77 77 THR HG23 H 1 1.141000 0.03 . . . . . . . 75 THR HG21 . 25727 1 398 . 1 1 77 77 THR CA C 13 62.467 0.3 . . . . . . . 75 THR CA . 25727 1 399 . 1 1 77 77 THR CB C 13 68.774 0.3 . . . . . . . 75 THR CB . 25727 1 400 . 1 1 77 77 THR CG2 C 13 21.78 0.3 . . . . . . . 75 THR CG2 . 25727 1 401 . 1 1 77 77 THR N N 15 114.768000 0.3 . . . . . . . 75 THR N . 25727 1 402 . 1 1 78 78 ASN H H 1 8.300000 0.03 . . . . . . . 76 ASN HN . 25727 1 403 . 1 1 78 78 ASN CA C 13 52.412 0.3 . . . . . . . 76 ASN CA . 25727 1 404 . 1 1 78 78 ASN CB C 13 40.54 0.3 . . . . . . . 76 ASN CB . 25727 1 405 . 1 1 78 78 ASN N N 15 119.643000 0.3 . . . . . . . 76 ASN N . 25727 1 406 . 1 1 79 79 MET H H 1 8.555000 0.03 . . . . . . . 77 MET HN . 25727 1 407 . 1 1 79 79 MET CA C 13 56.354 0.3 . . . . . . . 77 MET CA . 25727 1 408 . 1 1 79 79 MET CB C 13 40.46 0.3 . . . . . . . 77 MET CB . 25727 1 409 . 1 1 79 79 MET N N 15 121.941000 0.3 . . . . . . . 77 MET N . 25727 1 410 . 1 1 80 80 GLN H H 1 8.723000 0.03 . . . . . . . 78 GLN HN . 25727 1 411 . 1 1 80 80 GLN CA C 13 54.145 0.3 . . . . . . . 78 GLN CA . 25727 1 412 . 1 1 80 80 GLN CB C 13 31.661 0.3 . . . . . . . 78 GLN CB . 25727 1 413 . 1 1 80 80 GLN N N 15 125.579000 0.3 . . . . . . . 78 GLN N . 25727 1 414 . 1 1 81 81 PHE H H 1 7.795000 0.03 . . . . . . . 79 PHE HN . 25727 1 415 . 1 1 81 81 PHE CA C 13 55.925 0.3 . . . . . . . 79 PHE CA . 25727 1 416 . 1 1 81 81 PHE CB C 13 43.418 0.3 . . . . . . . 79 PHE CB . 25727 1 417 . 1 1 81 81 PHE N N 15 114.710000 0.3 . . . . . . . 79 PHE N . 25727 1 418 . 1 1 82 82 ALA H H 1 8.739000 0.03 . . . . . . . 80 ALA HN . 25727 1 419 . 1 1 82 82 ALA HB1 H 1 1.682000 0.03 . . . . . . . 80 ALA HB1 . 25727 1 420 . 1 1 82 82 ALA HB2 H 1 1.682000 0.03 . . . . . . . 80 ALA HB1 . 25727 1 421 . 1 1 82 82 ALA HB3 H 1 1.682000 0.03 . . . . . . . 80 ALA HB1 . 25727 1 422 . 1 1 82 82 ALA CA C 13 52.363 0.3 . . . . . . . 80 ALA CA . 25727 1 423 . 1 1 82 82 ALA CB C 13 23.521 0.3 . . . . . . . 80 ALA CB . 25727 1 424 . 1 1 82 82 ALA N N 15 123.667000 0.3 . . . . . . . 80 ALA N . 25727 1 425 . 1 1 83 83 THR H H 1 8.898000 0.03 . . . . . . . 81 THR HN . 25727 1 426 . 1 1 83 83 THR HG21 H 1 1.215000 0.03 . . . . . . . 81 THR HG21 . 25727 1 427 . 1 1 83 83 THR HG22 H 1 1.215000 0.03 . . . . . . . 81 THR HG21 . 25727 1 428 . 1 1 83 83 THR HG23 H 1 1.215000 0.03 . . . . . . . 81 THR HG21 . 25727 1 429 . 1 1 83 83 THR CA C 13 60.79 0.3 . . . . . . . 81 THR CA . 25727 1 430 . 1 1 83 83 THR CB C 13 70.727 0.3 . . . . . . . 81 THR CB . 25727 1 431 . 1 1 83 83 THR CG2 C 13 21.237 0.3 . . . . . . . 81 THR CG2 . 25727 1 432 . 1 1 83 83 THR N N 15 116.815000 0.3 . . . . . . . 81 THR N . 25727 1 433 . 1 1 84 84 GLU H H 1 9.414000 0.03 . . . . . . . 82 GLU HN . 25727 1 434 . 1 1 84 84 GLU CA C 13 54.898 0.3 . . . . . . . 82 GLU CA . 25727 1 435 . 1 1 84 84 GLU CB C 13 33.882 0.3 . . . . . . . 82 GLU CB . 25727 1 436 . 1 1 84 84 GLU N N 15 125.356000 0.3 . . . . . . . 82 GLU N . 25727 1 437 . 1 1 85 85 LYS H H 1 8.209000 0.03 . . . . . . . 83 LYS HN . 25727 1 438 . 1 1 85 85 LYS CA C 13 55.806 0.3 . . . . . . . 83 LYS CA . 25727 1 439 . 1 1 85 85 LYS CB C 13 34.229 0.3 . . . . . . . 83 LYS CB . 25727 1 440 . 1 1 85 85 LYS N N 15 124.041000 0.3 . . . . . . . 83 LYS N . 25727 1 441 . 1 1 86 86 VAL H H 1 8.847000 0.03 . . . . . . . 84 VAL HN . 25727 1 442 . 1 1 86 86 VAL HG11 H 1 -0.148000 0.03 . . . . . . . 84 VAL HG11 . 25727 1 443 . 1 1 86 86 VAL HG12 H 1 -0.148000 0.03 . . . . . . . 84 VAL HG11 . 25727 1 444 . 1 1 86 86 VAL HG13 H 1 -0.148000 0.03 . . . . . . . 84 VAL HG11 . 25727 1 445 . 1 1 86 86 VAL HG21 H 1 0.720000 0.03 . . . . . . . 84 VAL HG21 . 25727 1 446 . 1 1 86 86 VAL HG22 H 1 0.720000 0.03 . . . . . . . 84 VAL HG21 . 25727 1 447 . 1 1 86 86 VAL HG23 H 1 0.720000 0.03 . . . . . . . 84 VAL HG21 . 25727 1 448 . 1 1 86 86 VAL CA C 13 60.38 0.3 . . . . . . . 84 VAL CA . 25727 1 449 . 1 1 86 86 VAL CB C 13 33.162 0.3 . . . . . . . 84 VAL CB . 25727 1 450 . 1 1 86 86 VAL CG1 C 13 22.93 0.3 . . . . . . . 84 VAL CG1 . 25727 1 451 . 1 1 86 86 VAL CG2 C 13 22.008 0.3 . . . . . . . 84 VAL CG2 . 25727 1 452 . 1 1 86 86 VAL N N 15 125.878000 0.3 . . . . . . . 84 VAL N . 25727 1 453 . 1 1 87 87 THR H H 1 8.682000 0.03 . . . . . . . 85 THR HN . 25727 1 454 . 1 1 87 87 THR CA C 13 60.694 0.3 . . . . . . . 85 THR CA . 25727 1 455 . 1 1 87 87 THR CB C 13 71.552 0.3 . . . . . . . 85 THR CB . 25727 1 456 . 1 1 87 87 THR N N 15 122.367000 0.3 . . . . . . . 85 THR N . 25727 1 457 . 1 1 88 88 ALA H H 1 8.978000 0.03 . . . . . . . 86 ALA HN . 25727 1 458 . 1 1 88 88 ALA HB1 H 1 1.374000 0.03 . . . . . . . 86 ALA HB1 . 25727 1 459 . 1 1 88 88 ALA HB2 H 1 1.374000 0.03 . . . . . . . 86 ALA HB1 . 25727 1 460 . 1 1 88 88 ALA HB3 H 1 1.374000 0.03 . . . . . . . 86 ALA HB1 . 25727 1 461 . 1 1 88 88 ALA CA C 13 51.075 0.3 . . . . . . . 86 ALA CA . 25727 1 462 . 1 1 88 88 ALA CB C 13 18.079 0.3 . . . . . . . 86 ALA CB . 25727 1 463 . 1 1 88 88 ALA N N 15 129.706000 0.3 . . . . . . . 86 ALA N . 25727 1 464 . 1 1 89 89 VAL H H 1 8.642000 0.03 . . . . . . . 87 VAL HN . 25727 1 465 . 1 1 89 89 VAL HG11 H 1 0.354000 0.03 . . . . . . . 87 VAL HG11 . 25727 1 466 . 1 1 89 89 VAL HG12 H 1 0.354000 0.03 . . . . . . . 87 VAL HG11 . 25727 1 467 . 1 1 89 89 VAL HG13 H 1 0.354000 0.03 . . . . . . . 87 VAL HG11 . 25727 1 468 . 1 1 89 89 VAL HG21 H 1 0.507000 0.03 . . . . . . . 87 VAL HG21 . 25727 1 469 . 1 1 89 89 VAL HG22 H 1 0.507000 0.03 . . . . . . . 87 VAL HG21 . 25727 1 470 . 1 1 89 89 VAL HG23 H 1 0.507000 0.03 . . . . . . . 87 VAL HG21 . 25727 1 471 . 1 1 89 89 VAL CA C 13 59.346 0.3 . . . . . . . 87 VAL CA . 25727 1 472 . 1 1 89 89 VAL CB C 13 36.328 0.3 . . . . . . . 87 VAL CB . 25727 1 473 . 1 1 89 89 VAL CG1 C 13 21.848 0.3 . . . . . . . 87 VAL CG1 . 25727 1 474 . 1 1 89 89 VAL CG2 C 13 19.088 0.3 . . . . . . . 87 VAL CG2 . 25727 1 475 . 1 1 89 89 VAL N N 15 115.774000 0.3 . . . . . . . 87 VAL N . 25727 1 476 . 1 1 90 90 LYS H H 1 8.447000 0.03 . . . . . . . 88 LYS HN . 25727 1 477 . 1 1 90 90 LYS CA C 13 56.095 0.3 . . . . . . . 88 LYS CA . 25727 1 478 . 1 1 90 90 LYS CB C 13 33.938 0.3 . . . . . . . 88 LYS CB . 25727 1 479 . 1 1 90 90 LYS N N 15 118.823000 0.3 . . . . . . . 88 LYS N . 25727 1 480 . 1 1 91 91 MET H H 1 9.890000 0.03 . . . . . . . 89 MET HN . 25727 1 481 . 1 1 91 91 MET CA C 13 53.26 0.3 . . . . . . . 89 MET CA . 25727 1 482 . 1 1 91 91 MET CB C 13 36.57 0.3 . . . . . . . 89 MET CB . 25727 1 483 . 1 1 91 91 MET N N 15 124.667000 0.3 . . . . . . . 89 MET N . 25727 1 484 . 1 1 92 92 TYR H H 1 8.983000 0.03 . . . . . . . 90 TYR HN . 25727 1 485 . 1 1 92 92 TYR CA C 13 56.713 0.3 . . . . . . . 90 TYR CA . 25727 1 486 . 1 1 92 92 TYR CB C 13 34.749 0.3 . . . . . . . 90 TYR CB . 25727 1 487 . 1 1 92 92 TYR N N 15 115.071000 0.3 . . . . . . . 90 TYR N . 25727 1 488 . 1 1 93 93 GLY H H 1 8.899000 0.03 . . . . . . . 91 GLY HN . 25727 1 489 . 1 1 93 93 GLY CA C 13 45.827 0.3 . . . . . . . 91 GLY CA . 25727 1 490 . 1 1 93 93 GLY N N 15 105.123000 0.3 . . . . . . . 91 GLY N . 25727 1 491 . 1 1 94 94 TYR H H 1 7.448000 0.03 . . . . . . . 92 TYR HN . 25727 1 492 . 1 1 94 94 TYR CA C 13 58.96 0.3 . . . . . . . 92 TYR CA . 25727 1 493 . 1 1 94 94 TYR CB C 13 38.306 0.3 . . . . . . . 92 TYR CB . 25727 1 494 . 1 1 94 94 TYR N N 15 123.483000 0.3 . . . . . . . 92 TYR N . 25727 1 495 . 1 1 95 95 ASN H H 1 11.194000 0.03 . . . . . . . 93 ASN HN . 25727 1 496 . 1 1 95 95 ASN CA C 13 54.879 0.3 . . . . . . . 93 ASN CA . 25727 1 497 . 1 1 95 95 ASN CB C 13 39.869 0.3 . . . . . . . 93 ASN CB . 25727 1 498 . 1 1 95 95 ASN N N 15 120.090000 0.3 . . . . . . . 93 ASN N . 25727 1 499 . 1 1 96 96 ARG H H 1 8.642000 0.03 . . . . . . . 94 ARG HN . 25727 1 500 . 1 1 96 96 ARG CA C 13 55.335 0.3 . . . . . . . 94 ARG CA . 25727 1 501 . 1 1 96 96 ARG CB C 13 31.662 0.3 . . . . . . . 94 ARG CB . 25727 1 502 . 1 1 96 96 ARG N N 15 122.241000 0.3 . . . . . . . 94 ARG N . 25727 1 503 . 1 1 97 97 GLU H H 1 10.040000 0.03 . . . . . . . 95 GLU HN . 25727 1 504 . 1 1 97 97 GLU CA C 13 62.47 0.3 . . . . . . . 95 GLU CA . 25727 1 505 . 1 1 97 97 GLU CB C 13 29.199 0.3 . . . . . . . 95 GLU CB . 25727 1 506 . 1 1 97 97 GLU N N 15 124.511000 0.3 . . . . . . . 95 GLU N . 25727 1 507 . 1 1 98 98 ASN H H 1 9.384000 0.03 . . . . . . . 96 ASN HN . 25727 1 508 . 1 1 98 98 ASN CA C 13 53.464 0.3 . . . . . . . 96 ASN CA . 25727 1 509 . 1 1 98 98 ASN CB C 13 37.992 0.3 . . . . . . . 96 ASN CB . 25727 1 510 . 1 1 98 98 ASN N N 15 123.258000 0.3 . . . . . . . 96 ASN N . 25727 1 511 . 1 1 99 99 ALA H H 1 8.667000 0.03 . . . . . . . 97 ALA HN . 25727 1 512 . 1 1 99 99 ALA HB1 H 1 0.979000 0.03 . . . . . . . 97 ALA HB1 . 25727 1 513 . 1 1 99 99 ALA HB2 H 1 0.979000 0.03 . . . . . . . 97 ALA HB1 . 25727 1 514 . 1 1 99 99 ALA HB3 H 1 0.979000 0.03 . . . . . . . 97 ALA HB1 . 25727 1 515 . 1 1 99 99 ALA CA C 13 50.872 0.3 . . . . . . . 97 ALA CA . 25727 1 516 . 1 1 99 99 ALA CB C 13 23.82 0.3 . . . . . . . 97 ALA CB . 25727 1 517 . 1 1 99 99 ALA N N 15 125.155000 0.3 . . . . . . . 97 ALA N . 25727 1 518 . 1 1 100 100 PHE H H 1 9.277000 0.03 . . . . . . . 98 PHE HN . 25727 1 519 . 1 1 100 100 PHE CA C 13 51.819 0.3 . . . . . . . 98 PHE CA . 25727 1 520 . 1 1 100 100 PHE CB C 13 40.983 0.3 . . . . . . . 98 PHE CB . 25727 1 521 . 1 1 100 100 PHE N N 15 119.911000 0.3 . . . . . . . 98 PHE N . 25727 1 522 . 1 1 101 101 ARG H H 1 9.519000 0.03 . . . . . . . 99 ARG HN . 25727 1 523 . 1 1 101 101 ARG CA C 13 54.326 0.3 . . . . . . . 99 ARG CA . 25727 1 524 . 1 1 101 101 ARG CB C 13 32.412 0.3 . . . . . . . 99 ARG CB . 25727 1 525 . 1 1 101 101 ARG N N 15 123.384000 0.3 . . . . . . . 99 ARG N . 25727 1 526 . 1 1 102 102 TYR H H 1 10.405000 0.03 . . . . . . . 100 TYR HN . 25727 1 527 . 1 1 102 102 TYR CA C 13 57.152 0.3 . . . . . . . 100 TYR CA . 25727 1 528 . 1 1 102 102 TYR CB C 13 39.453 0.3 . . . . . . . 100 TYR CB . 25727 1 529 . 1 1 102 102 TYR N N 15 130.824000 0.3 . . . . . . . 100 TYR N . 25727 1 530 . 1 1 103 103 GLU H H 1 9.543000 0.03 . . . . . . . 101 GLU HN . 25727 1 531 . 1 1 103 103 GLU CA C 13 54.662 0.3 . . . . . . . 101 GLU CA . 25727 1 532 . 1 1 103 103 GLU CB C 13 33.087 0.3 . . . . . . . 101 GLU CB . 25727 1 533 . 1 1 103 103 GLU N N 15 120.818000 0.3 . . . . . . . 101 GLU N . 25727 1 534 . 1 1 104 104 THR H H 1 8.909000 0.03 . . . . . . . 102 THR HN . 25727 1 535 . 1 1 104 104 THR HG21 H 1 1.174000 0.03 . . . . . . . 102 THR HG21 . 25727 1 536 . 1 1 104 104 THR HG22 H 1 1.174000 0.03 . . . . . . . 102 THR HG21 . 25727 1 537 . 1 1 104 104 THR HG23 H 1 1.174000 0.03 . . . . . . . 102 THR HG21 . 25727 1 538 . 1 1 104 104 THR CA C 13 60.844 0.3 . . . . . . . 102 THR CA . 25727 1 539 . 1 1 104 104 THR CB C 13 70.727 0.3 . . . . . . . 102 THR CB . 25727 1 540 . 1 1 104 104 THR CG2 C 13 22.943 0.3 . . . . . . . 102 THR CG2 . 25727 1 541 . 1 1 104 104 THR N N 15 116.544000 0.3 . . . . . . . 102 THR N . 25727 1 542 . 1 1 105 105 GLU H H 1 9.924000 0.03 . . . . . . . 103 GLU HN . 25727 1 543 . 1 1 105 105 GLU CA C 13 59.227 0.3 . . . . . . . 103 GLU CA . 25727 1 544 . 1 1 105 105 GLU CB C 13 29.596 0.3 . . . . . . . 103 GLU CB . 25727 1 545 . 1 1 105 105 GLU N N 15 122.629000 0.3 . . . . . . . 103 GLU N . 25727 1 546 . 1 1 106 106 ASP H H 1 8.221000 0.03 . . . . . . . 104 ASP HN . 25727 1 547 . 1 1 106 106 ASP CA C 13 52.968 0.3 . . . . . . . 104 ASP CA . 25727 1 548 . 1 1 106 106 ASP CB C 13 39.982 0.3 . . . . . . . 104 ASP CB . 25727 1 549 . 1 1 106 106 ASP N N 15 114.084000 0.3 . . . . . . . 104 ASP N . 25727 1 550 . 1 1 107 107 GLY H H 1 7.728000 0.03 . . . . . . . 105 GLY HN . 25727 1 551 . 1 1 107 107 GLY CA C 13 46.081 0.3 . . . . . . . 105 GLY CA . 25727 1 552 . 1 1 107 107 GLY N N 15 107.562000 0.3 . . . . . . . 105 GLY N . 25727 1 553 . 1 1 108 108 GLN H H 1 7.841000 0.03 . . . . . . . 106 GLN HN . 25727 1 554 . 1 1 108 108 GLN CA C 13 55.883 0.3 . . . . . . . 106 GLN CA . 25727 1 555 . 1 1 108 108 GLN CB C 13 30.18 0.3 . . . . . . . 106 GLN CB . 25727 1 556 . 1 1 108 108 GLN N N 15 120.247000 0.3 . . . . . . . 106 GLN N . 25727 1 557 . 1 1 109 109 VAL H H 1 7.534000 0.03 . . . . . . . 107 VAL HN . 25727 1 558 . 1 1 109 109 VAL HG21 H 1 0.664000 0.03 . . . . . . . 107 VAL HG21 . 25727 1 559 . 1 1 109 109 VAL HG22 H 1 0.664000 0.03 . . . . . . . 107 VAL HG21 . 25727 1 560 . 1 1 109 109 VAL HG23 H 1 0.664000 0.03 . . . . . . . 107 VAL HG21 . 25727 1 561 . 1 1 109 109 VAL CA C 13 60.298 0.3 . . . . . . . 107 VAL CA . 25727 1 562 . 1 1 109 109 VAL CB C 13 34.655 0.3 . . . . . . . 107 VAL CB . 25727 1 563 . 1 1 109 109 VAL CG2 C 13 21.209 0.3 . . . . . . . 107 VAL CG2 . 25727 1 564 . 1 1 109 109 VAL N N 15 121.832000 0.3 . . . . . . . 107 VAL N . 25727 1 565 . 1 1 110 110 PHE H H 1 8.641000 0.03 . . . . . . . 108 PHE HN . 25727 1 566 . 1 1 110 110 PHE CA C 13 55.62 0.3 . . . . . . . 108 PHE CA . 25727 1 567 . 1 1 110 110 PHE CB C 13 41.84 0.3 . . . . . . . 108 PHE CB . 25727 1 568 . 1 1 110 110 PHE N N 15 124.356000 0.3 . . . . . . . 108 PHE N . 25727 1 569 . 1 1 111 111 THR H H 1 8.931000 0.03 . . . . . . . 109 THR HN . 25727 1 570 . 1 1 111 111 THR HG21 H 1 0.856000 0.03 . . . . . . . 109 THR HG21 . 25727 1 571 . 1 1 111 111 THR HG22 H 1 0.856000 0.03 . . . . . . . 109 THR HG21 . 25727 1 572 . 1 1 111 111 THR HG23 H 1 0.856000 0.03 . . . . . . . 109 THR HG21 . 25727 1 573 . 1 1 111 111 THR CA C 13 61.864 0.3 . . . . . . . 109 THR CA . 25727 1 574 . 1 1 111 111 THR CB C 13 68.54 0.3 . . . . . . . 109 THR CB . 25727 1 575 . 1 1 111 111 THR CG2 C 13 21.112 0.3 . . . . . . . 109 THR CG2 . 25727 1 576 . 1 1 111 111 THR N N 15 121.090000 0.3 . . . . . . . 109 THR N . 25727 1 577 . 1 1 112 112 ASP H H 1 8.885000 0.03 . . . . . . . 110 ASP HN . 25727 1 578 . 1 1 112 112 ASP CA C 13 52.794 0.3 . . . . . . . 110 ASP CA . 25727 1 579 . 1 1 112 112 ASP CB C 13 44.095 0.3 . . . . . . . 110 ASP CB . 25727 1 580 . 1 1 112 112 ASP N N 15 127.738000 0.3 . . . . . . . 110 ASP N . 25727 1 581 . 1 1 113 113 VAL H H 1 9.597000 0.03 . . . . . . . 111 VAL HN . 25727 1 582 . 1 1 113 113 VAL HG21 H 1 0.853000 0.03 . . . . . . . 111 VAL HG21 . 25727 1 583 . 1 1 113 113 VAL HG22 H 1 0.853000 0.03 . . . . . . . 111 VAL HG21 . 25727 1 584 . 1 1 113 113 VAL HG23 H 1 0.853000 0.03 . . . . . . . 111 VAL HG21 . 25727 1 585 . 1 1 113 113 VAL CA C 13 62.326 0.3 . . . . . . . 111 VAL CA . 25727 1 586 . 1 1 113 113 VAL CB C 13 36.101 0.3 . . . . . . . 111 VAL CB . 25727 1 587 . 1 1 113 113 VAL CG2 C 13 21.752 0.3 . . . . . . . 111 VAL CG2 . 25727 1 588 . 1 1 113 113 VAL N N 15 119.709000 0.3 . . . . . . . 111 VAL N . 25727 1 589 . 1 1 114 114 ILE H H 1 9.136000 0.03 . . . . . . . 112 ILE HN . 25727 1 590 . 1 1 114 114 ILE HG21 H 1 0.578000 0.03 . . . . . . . 112 ILE HG21 . 25727 1 591 . 1 1 114 114 ILE HG22 H 1 0.578000 0.03 . . . . . . . 112 ILE HG21 . 25727 1 592 . 1 1 114 114 ILE HG23 H 1 0.578000 0.03 . . . . . . . 112 ILE HG21 . 25727 1 593 . 1 1 114 114 ILE HD11 H 1 -0.093000 0.03 . . . . . . . 112 ILE HD11 . 25727 1 594 . 1 1 114 114 ILE HD12 H 1 -0.093000 0.03 . . . . . . . 112 ILE HD11 . 25727 1 595 . 1 1 114 114 ILE HD13 H 1 -0.093000 0.03 . . . . . . . 112 ILE HD11 . 25727 1 596 . 1 1 114 114 ILE CA C 13 60.652 0.3 . . . . . . . 112 ILE CA . 25727 1 597 . 1 1 114 114 ILE CB C 13 35.491 0.3 . . . . . . . 112 ILE CB . 25727 1 598 . 1 1 114 114 ILE CG2 C 13 19.334 0.3 . . . . . . . 112 ILE CG2 . 25727 1 599 . 1 1 114 114 ILE CD1 C 13 9.692 0.3 . . . . . . . 112 ILE CD1 . 25727 1 600 . 1 1 114 114 ILE N N 15 126.054000 0.3 . . . . . . . 112 ILE N . 25727 1 601 . 1 1 115 115 ALA H H 1 8.599000 0.03 . . . . . . . 113 ALA HN . 25727 1 602 . 1 1 115 115 ALA HB1 H 1 0.074000 0.03 . . . . . . . 113 ALA HB1 . 25727 1 603 . 1 1 115 115 ALA HB2 H 1 0.074000 0.03 . . . . . . . 113 ALA HB1 . 25727 1 604 . 1 1 115 115 ALA HB3 H 1 0.074000 0.03 . . . . . . . 113 ALA HB1 . 25727 1 605 . 1 1 115 115 ALA CA C 13 53.222 0.3 . . . . . . . 113 ALA CA . 25727 1 606 . 1 1 115 115 ALA CB C 13 17.953 0.3 . . . . . . . 113 ALA CB . 25727 1 607 . 1 1 115 115 ALA N N 15 132.60 0.3 . . . . . . . 113 ALA N . 25727 1 608 . 1 1 116 116 TYR H H 1 8.050000 0.03 . . . . . . . 114 TYR HN . 25727 1 609 . 1 1 116 116 TYR CA C 13 59.23 0.3 . . . . . . . 114 TYR CA . 25727 1 610 . 1 1 116 116 TYR CB C 13 41.783 0.3 . . . . . . . 114 TYR CB . 25727 1 611 . 1 1 116 116 TYR N N 15 118.429000 0.3 . . . . . . . 114 TYR N . 25727 1 612 . 1 1 117 117 SER H H 1 8.495000 0.03 . . . . . . . 115 SER HN . 25727 1 613 . 1 1 117 117 SER CA C 13 57.105 0.3 . . . . . . . 115 SER CA . 25727 1 614 . 1 1 117 117 SER CB C 13 64.285 0.3 . . . . . . . 115 SER CB . 25727 1 615 . 1 1 117 117 SER N N 15 124.899000 0.3 . . . . . . . 115 SER N . 25727 1 616 . 1 1 118 118 ASP H H 1 9.017000 0.03 . . . . . . . 116 ASP HN . 25727 1 617 . 1 1 118 118 ASP CA C 13 52.772 0.3 . . . . . . . 116 ASP CA . 25727 1 618 . 1 1 118 118 ASP CB C 13 44.48 0.3 . . . . . . . 116 ASP CB . 25727 1 619 . 1 1 118 118 ASP N N 15 127.713000 0.3 . . . . . . . 116 ASP N . 25727 1 620 . 1 1 119 119 ASP H H 1 8.951000 0.03 . . . . . . . 117 ASP HN . 25727 1 621 . 1 1 119 119 ASP CA C 13 57.26 0.3 . . . . . . . 117 ASP CA . 25727 1 622 . 1 1 119 119 ASP CB C 13 40.287 0.3 . . . . . . . 117 ASP CB . 25727 1 623 . 1 1 119 119 ASP N N 15 119.667000 0.3 . . . . . . . 117 ASP N . 25727 1 624 . 1 1 120 120 ASN H H 1 8.325000 0.03 . . . . . . . 118 ASN HN . 25727 1 625 . 1 1 120 120 ASN CA C 13 52.913 0.3 . . . . . . . 118 ASN CA . 25727 1 626 . 1 1 120 120 ASN CB C 13 38.543 0.3 . . . . . . . 118 ASN CB . 25727 1 627 . 1 1 120 120 ASN N N 15 111.979000 0.3 . . . . . . . 118 ASN N . 25727 1 628 . 1 1 121 121 CYS H H 1 8.006000 0.03 . . . . . . . 119 CYS HN . 25727 1 629 . 1 1 121 121 CYS CA C 13 54.986 0.3 . . . . . . . 119 CYS CA . 25727 1 630 . 1 1 121 121 CYS CB C 13 46.311 0.3 . . . . . . . 119 CYS CB . 25727 1 631 . 1 1 121 121 CYS N N 15 116.098000 0.3 . . . . . . . 119 CYS N . 25727 1 632 . 1 1 122 122 ASP H H 1 9.695000 0.03 . . . . . . . 120 ASP HN . 25727 1 633 . 1 1 122 122 ASP CA C 13 53.746 0.3 . . . . . . . 120 ASP CA . 25727 1 634 . 1 1 122 122 ASP CB C 13 47.878 0.3 . . . . . . . 120 ASP CB . 25727 1 635 . 1 1 122 122 ASP N N 15 119.030000 0.3 . . . . . . . 120 ASP N . 25727 1 636 . 1 1 123 123 VAL H H 1 10.072000 0.03 . . . . . . . 121 VAL HN . 25727 1 637 . 1 1 123 123 VAL HG11 H 1 1.221000 0.03 . . . . . . . 121 VAL HG11 . 25727 1 638 . 1 1 123 123 VAL HG12 H 1 1.221000 0.03 . . . . . . . 121 VAL HG11 . 25727 1 639 . 1 1 123 123 VAL HG13 H 1 1.221000 0.03 . . . . . . . 121 VAL HG11 . 25727 1 640 . 1 1 123 123 VAL HG21 H 1 1.239000 0.03 . . . . . . . 121 VAL HG21 . 25727 1 641 . 1 1 123 123 VAL HG22 H 1 1.239000 0.03 . . . . . . . 121 VAL HG21 . 25727 1 642 . 1 1 123 123 VAL HG23 H 1 1.239000 0.03 . . . . . . . 121 VAL HG21 . 25727 1 643 . 1 1 123 123 VAL CA C 13 62.322 0.3 . . . . . . . 121 VAL CA . 25727 1 644 . 1 1 123 123 VAL CB C 13 32.318 0.3 . . . . . . . 121 VAL CB . 25727 1 645 . 1 1 123 123 VAL CG1 C 13 22.732 0.3 . . . . . . . 121 VAL CG1 . 25727 1 646 . 1 1 123 123 VAL CG2 C 13 21.876 0.3 . . . . . . . 121 VAL CG2 . 25727 1 647 . 1 1 123 123 VAL N N 15 123.437000 0.3 . . . . . . . 121 VAL N . 25727 1 648 . 1 1 124 124 ILE H H 1 9.622000 0.03 . . . . . . . 122 ILE HN . 25727 1 649 . 1 1 124 124 ILE HG21 H 1 0.894000 0.03 . . . . . . . 122 ILE HG21 . 25727 1 650 . 1 1 124 124 ILE HG22 H 1 0.894000 0.03 . . . . . . . 122 ILE HG21 . 25727 1 651 . 1 1 124 124 ILE HG23 H 1 0.894000 0.03 . . . . . . . 122 ILE HG21 . 25727 1 652 . 1 1 124 124 ILE HD11 H 1 0.295000 0.03 . . . . . . . 122 ILE HD11 . 25727 1 653 . 1 1 124 124 ILE HD12 H 1 0.295000 0.03 . . . . . . . 122 ILE HD11 . 25727 1 654 . 1 1 124 124 ILE HD13 H 1 0.295000 0.03 . . . . . . . 122 ILE HD11 . 25727 1 655 . 1 1 124 124 ILE CA C 13 61.17 0.3 . . . . . . . 122 ILE CA . 25727 1 656 . 1 1 124 124 ILE CB C 13 41.442 0.3 . . . . . . . 122 ILE CB . 25727 1 657 . 1 1 124 124 ILE CG2 C 13 18.535 0.3 . . . . . . . 122 ILE CG2 . 25727 1 658 . 1 1 124 124 ILE CD1 C 13 12.578 0.3 . . . . . . . 122 ILE CD1 . 25727 1 659 . 1 1 124 124 ILE N N 15 129.523000 0.3 . . . . . . . 122 ILE N . 25727 1 660 . 1 1 125 125 TYR H H 1 10.140000 0.03 . . . . . . . 123 TYR HN . 25727 1 661 . 1 1 125 125 TYR CA C 13 54.971 0.3 . . . . . . . 123 TYR CA . 25727 1 662 . 1 1 125 125 TYR CB C 13 41.426 0.3 . . . . . . . 123 TYR CB . 25727 1 663 . 1 1 125 125 TYR N N 15 128.833000 0.3 . . . . . . . 123 TYR N . 25727 1 664 . 1 1 126 126 VAL H H 1 8.814000 0.03 . . . . . . . 124 VAL HN . 25727 1 665 . 1 1 126 126 VAL HG21 H 1 0.656000 0.03 . . . . . . . 124 VAL HG21 . 25727 1 666 . 1 1 126 126 VAL HG22 H 1 0.656000 0.03 . . . . . . . 124 VAL HG21 . 25727 1 667 . 1 1 126 126 VAL HG23 H 1 0.656000 0.03 . . . . . . . 124 VAL HG21 . 25727 1 668 . 1 1 126 126 VAL CA C 13 58.251 0.3 . . . . . . . 124 VAL CA . 25727 1 669 . 1 1 126 126 VAL CB C 13 32.313 0.3 . . . . . . . 124 VAL CB . 25727 1 670 . 1 1 126 126 VAL CG2 C 13 20.894 0.3 . . . . . . . 124 VAL CG2 . 25727 1 671 . 1 1 126 126 VAL N N 15 131.115000 0.3 . . . . . . . 124 VAL N . 25727 1 672 . 1 1 127 127 PRO CA C 13 64.174 0.3 . . . . . . . 125 PRO CA . 25727 1 673 . 1 1 127 127 PRO CB C 13 32.528 0.3 . . . . . . . 125 PRO CB . 25727 1 674 . 1 1 128 128 GLY H H 1 7.676000 0.03 . . . . . . . 126 GLY HN . 25727 1 675 . 1 1 128 128 GLY CA C 13 45.641 0.3 . . . . . . . 126 GLY CA . 25727 1 676 . 1 1 128 128 GLY N N 15 104.060000 0.3 . . . . . . . 126 GLY N . 25727 1 677 . 1 1 129 129 THR H H 1 8.357000 0.03 . . . . . . . 127 THR HN . 25727 1 678 . 1 1 129 129 THR HG21 H 1 1.011000 0.03 . . . . . . . 127 THR HG21 . 25727 1 679 . 1 1 129 129 THR HG22 H 1 1.011000 0.03 . . . . . . . 127 THR HG21 . 25727 1 680 . 1 1 129 129 THR HG23 H 1 1.011000 0.03 . . . . . . . 127 THR HG21 . 25727 1 681 . 1 1 129 129 THR CA C 13 61.539 0.3 . . . . . . . 127 THR CA . 25727 1 682 . 1 1 129 129 THR CB C 13 68.765 0.3 . . . . . . . 127 THR CB . 25727 1 683 . 1 1 129 129 THR CG2 C 13 21.612 0.3 . . . . . . . 127 THR CG2 . 25727 1 684 . 1 1 129 129 THR N N 15 109.591000 0.3 . . . . . . . 127 THR N . 25727 1 685 . 1 1 130 130 ASP CA C 13 54.143 0.3 . . . . . . . 128 ASP CA . 25727 1 686 . 1 1 130 130 ASP CB C 13 42.039 0.3 . . . . . . . 128 ASP CB . 25727 1 687 . 1 1 131 131 GLY H H 1 8.097000 0.03 . . . . . . . 129 GLY HN . 25727 1 688 . 1 1 131 131 GLY CA C 13 45.71 0.3 . . . . . . . 129 GLY CA . 25727 1 689 . 1 1 131 131 GLY N N 15 107.436000 0.3 . . . . . . . 129 GLY N . 25727 1 690 . 1 1 132 132 ASN H H 1 8.270000 0.03 . . . . . . . 130 ASN HN . 25727 1 691 . 1 1 132 132 ASN CA C 13 50.392 0.3 . . . . . . . 130 ASN CA . 25727 1 692 . 1 1 132 132 ASN CB C 13 38.224 0.3 . . . . . . . 130 ASN CB . 25727 1 693 . 1 1 132 132 ASN N N 15 117.802000 0.3 . . . . . . . 130 ASN N . 25727 1 694 . 1 1 133 133 GLU CA C 13 55.489 0.3 . . . . . . . 131 GLU CA . 25727 1 695 . 1 1 133 133 GLU CB C 13 31.433 0.3 . . . . . . . 131 GLU CB . 25727 1 696 . 1 1 134 134 GLU H H 1 8.294000 0.03 . . . . . . . 132 GLU HN . 25727 1 697 . 1 1 134 134 GLU CA C 13 54.803 0.3 . . . . . . . 132 GLU CA . 25727 1 698 . 1 1 134 134 GLU CB C 13 29.934 0.3 . . . . . . . 132 GLU CB . 25727 1 699 . 1 1 134 134 GLU N N 15 124.096000 0.3 . . . . . . . 132 GLU N . 25727 1 700 . 1 1 135 135 GLY H H 1 8.770000 0.03 . . . . . . . 133 GLY HN . 25727 1 701 . 1 1 135 135 GLY CA C 13 46.214 0.3 . . . . . . . 133 GLY CA . 25727 1 702 . 1 1 135 135 GLY N N 15 112.682000 0.3 . . . . . . . 133 GLY N . 25727 1 703 . 1 1 136 136 TYR H H 1 9.096000 0.03 . . . . . . . 134 TYR HN . 25727 1 704 . 1 1 136 136 TYR CA C 13 57.439 0.3 . . . . . . . 134 TYR CA . 25727 1 705 . 1 1 136 136 TYR CB C 13 45.107 0.3 . . . . . . . 134 TYR CB . 25727 1 706 . 1 1 136 136 TYR N N 15 115.140000 0.3 . . . . . . . 134 TYR N . 25727 1 707 . 1 1 137 137 GLU H H 1 10.052000 0.03 . . . . . . . 135 GLU HN . 25727 1 708 . 1 1 137 137 GLU CA C 13 54.619 0.3 . . . . . . . 135 GLU CA . 25727 1 709 . 1 1 137 137 GLU CB C 13 36.179 0.3 . . . . . . . 135 GLU CB . 25727 1 710 . 1 1 137 137 GLU N N 15 117.832000 0.3 . . . . . . . 135 GLU N . 25727 1 711 . 1 1 138 138 LEU H H 1 8.525000 0.03 . . . . . . . 136 LEU HN . 25727 1 712 . 1 1 138 138 LEU HD11 H 1 0.523000 0.03 . . . . . . . 136 LEU HD11 . 25727 1 713 . 1 1 138 138 LEU HD12 H 1 0.523000 0.03 . . . . . . . 136 LEU HD11 . 25727 1 714 . 1 1 138 138 LEU HD13 H 1 0.523000 0.03 . . . . . . . 136 LEU HD11 . 25727 1 715 . 1 1 138 138 LEU HD21 H 1 0.683000 0.03 . . . . . . . 136 LEU HD21 . 25727 1 716 . 1 1 138 138 LEU HD22 H 1 0.683000 0.03 . . . . . . . 136 LEU HD21 . 25727 1 717 . 1 1 138 138 LEU HD23 H 1 0.683000 0.03 . . . . . . . 136 LEU HD21 . 25727 1 718 . 1 1 138 138 LEU CA C 13 54.32 0.3 . . . . . . . 136 LEU CA . 25727 1 719 . 1 1 138 138 LEU CB C 13 44.765 0.3 . . . . . . . 136 LEU CB . 25727 1 720 . 1 1 138 138 LEU CD1 C 13 25.782 0.3 . . . . . . . 136 LEU CD1 . 25727 1 721 . 1 1 138 138 LEU CD2 C 13 25.366 0.3 . . . . . . . 136 LEU CD2 . 25727 1 722 . 1 1 138 138 LEU N N 15 124.285000 0.3 . . . . . . . 136 LEU N . 25727 1 723 . 1 1 139 139 TRP H H 1 9.985000 0.03 . . . . . . . 137 TRP HN . 25727 1 724 . 1 1 139 139 TRP CA C 13 54.855 0.3 . . . . . . . 137 TRP CA . 25727 1 725 . 1 1 139 139 TRP CB C 13 32.041 0.3 . . . . . . . 137 TRP CB . 25727 1 726 . 1 1 139 139 TRP N N 15 127.558000 0.3 . . . . . . . 137 TRP N . 25727 1 727 . 1 1 140 140 THR H H 1 9.821000 0.03 . . . . . . . 138 THR HN . 25727 1 728 . 1 1 140 140 THR CA C 13 59.88 0.3 . . . . . . . 138 THR CA . 25727 1 729 . 1 1 140 140 THR CB C 13 69.844 0.3 . . . . . . . 138 THR CB . 25727 1 730 . 1 1 140 140 THR N N 15 114.539000 0.3 . . . . . . . 138 THR N . 25727 1 731 . 1 1 141 141 THR H H 1 7.353000 0.03 . . . . . . . 139 THR HN . 25727 1 732 . 1 1 141 141 THR CA C 13 62.497 0.3 . . . . . . . 139 THR CA . 25727 1 733 . 1 1 141 141 THR CB C 13 68.649 0.3 . . . . . . . 139 THR CB . 25727 1 734 . 1 1 141 141 THR N N 15 113.923000 0.3 . . . . . . . 139 THR N . 25727 1 735 . 1 1 142 142 ASP H H 1 7.836000 0.03 . . . . . . . 140 ASP HN . 25727 1 736 . 1 1 142 142 ASP CA C 13 52.81 0.3 . . . . . . . 140 ASP CA . 25727 1 737 . 1 1 142 142 ASP CB C 13 41.615 0.3 . . . . . . . 140 ASP CB . 25727 1 738 . 1 1 142 142 ASP N N 15 122.982000 0.3 . . . . . . . 140 ASP N . 25727 1 739 . 1 1 143 143 TYR H H 1 6.451000 0.03 . . . . . . . 141 TYR HN . 25727 1 740 . 1 1 143 143 TYR CA C 13 57.515 0.3 . . . . . . . 141 TYR CA . 25727 1 741 . 1 1 143 143 TYR CB C 13 37.28 0.3 . . . . . . . 141 TYR CB . 25727 1 742 . 1 1 143 143 TYR N N 15 118.296000 0.3 . . . . . . . 141 TYR N . 25727 1 743 . 1 1 144 144 ASP H H 1 7.744000 0.03 . . . . . . . 142 ASP HN . 25727 1 744 . 1 1 144 144 ASP CA C 13 54.331 0.3 . . . . . . . 142 ASP CA . 25727 1 745 . 1 1 144 144 ASP CB C 13 42.157 0.3 . . . . . . . 142 ASP CB . 25727 1 746 . 1 1 144 144 ASP N N 15 121.410000 0.3 . . . . . . . 142 ASP N . 25727 1 747 . 1 1 145 145 ASN H H 1 7.229000 0.03 . . . . . . . 143 ASN HN . 25727 1 748 . 1 1 145 145 ASN CA C 13 51.667 0.3 . . . . . . . 143 ASN CA . 25727 1 749 . 1 1 145 145 ASN CB C 13 38.925 0.3 . . . . . . . 143 ASN CB . 25727 1 750 . 1 1 145 145 ASN N N 15 120.053000 0.3 . . . . . . . 143 ASN N . 25727 1 751 . 1 1 146 146 ILE H H 1 8.543000 0.03 . . . . . . . 144 ILE HN . 25727 1 752 . 1 1 146 146 ILE HG21 H 1 0.808000 0.03 . . . . . . . 144 ILE HG21 . 25727 1 753 . 1 1 146 146 ILE HG22 H 1 0.808000 0.03 . . . . . . . 144 ILE HG21 . 25727 1 754 . 1 1 146 146 ILE HG23 H 1 0.808000 0.03 . . . . . . . 144 ILE HG21 . 25727 1 755 . 1 1 146 146 ILE HD11 H 1 0.801000 0.03 . . . . . . . 144 ILE HD11 . 25727 1 756 . 1 1 146 146 ILE HD12 H 1 0.801000 0.03 . . . . . . . 144 ILE HD11 . 25727 1 757 . 1 1 146 146 ILE HD13 H 1 0.801000 0.03 . . . . . . . 144 ILE HD11 . 25727 1 758 . 1 1 146 146 ILE CA C 13 60.187 0.3 . . . . . . . 144 ILE CA . 25727 1 759 . 1 1 146 146 ILE CB C 13 32.358 0.3 . . . . . . . 144 ILE CB . 25727 1 760 . 1 1 146 146 ILE CG2 C 13 18.415 0.3 . . . . . . . 144 ILE CG2 . 25727 1 761 . 1 1 146 146 ILE CD1 C 13 13.939 0.3 . . . . . . . 144 ILE CD1 . 25727 1 762 . 1 1 146 146 ILE N N 15 124.881000 0.3 . . . . . . . 144 ILE N . 25727 1 763 . 1 1 147 147 PRO CA C 13 63.814 0.3 . . . . . . . 145 PRO CA . 25727 1 764 . 1 1 147 147 PRO CB C 13 33.019 0.3 . . . . . . . 145 PRO CB . 25727 1 765 . 1 1 148 148 ALA H H 1 8.719000 0.03 . . . . . . . 146 ALA HN . 25727 1 766 . 1 1 148 148 ALA HB1 H 1 1.350000 0.03 . . . . . . . 146 ALA HB1 . 25727 1 767 . 1 1 148 148 ALA HB2 H 1 1.350000 0.03 . . . . . . . 146 ALA HB1 . 25727 1 768 . 1 1 148 148 ALA HB3 H 1 1.350000 0.03 . . . . . . . 146 ALA HB1 . 25727 1 769 . 1 1 148 148 ALA CA C 13 55.504 0.3 . . . . . . . 146 ALA CA . 25727 1 770 . 1 1 148 148 ALA CB C 13 18.644 0.3 . . . . . . . 146 ALA CB . 25727 1 771 . 1 1 148 148 ALA N N 15 128.515000 0.3 . . . . . . . 146 ALA N . 25727 1 772 . 1 1 149 149 ASN H H 1 9.165000 0.03 . . . . . . . 147 ASN HN . 25727 1 773 . 1 1 149 149 ASN CA C 13 56.205 0.3 . . . . . . . 147 ASN CA . 25727 1 774 . 1 1 149 149 ASN CB C 13 36.88 0.3 . . . . . . . 147 ASN CB . 25727 1 775 . 1 1 149 149 ASN N N 15 114.712000 0.3 . . . . . . . 147 ASN N . 25727 1 776 . 1 1 150 150 CYS H H 1 7.455000 0.03 . . . . . . . 148 CYS HN . 25727 1 777 . 1 1 150 150 CYS CA C 13 59.281 0.3 . . . . . . . 148 CYS CA . 25727 1 778 . 1 1 150 150 CYS CB C 13 46.546 0.3 . . . . . . . 148 CYS CB . 25727 1 779 . 1 1 150 150 CYS N N 15 114.314000 0.3 . . . . . . . 148 CYS N . 25727 1 780 . 1 1 151 151 LEU H H 1 8.011000 0.03 . . . . . . . 149 LEU HN . 25727 1 781 . 1 1 151 151 LEU HD11 H 1 0.772000 0.03 . . . . . . . 149 LEU HD11 . 25727 1 782 . 1 1 151 151 LEU HD12 H 1 0.772000 0.03 . . . . . . . 149 LEU HD11 . 25727 1 783 . 1 1 151 151 LEU HD13 H 1 0.772000 0.03 . . . . . . . 149 LEU HD11 . 25727 1 784 . 1 1 151 151 LEU HD21 H 1 0.732000 0.03 . . . . . . . 149 LEU HD21 . 25727 1 785 . 1 1 151 151 LEU HD22 H 1 0.732000 0.03 . . . . . . . 149 LEU HD21 . 25727 1 786 . 1 1 151 151 LEU HD23 H 1 0.732000 0.03 . . . . . . . 149 LEU HD21 . 25727 1 787 . 1 1 151 151 LEU CA C 13 58.479 0.3 . . . . . . . 149 LEU CA . 25727 1 788 . 1 1 151 151 LEU CB C 13 41.671 0.3 . . . . . . . 149 LEU CB . 25727 1 789 . 1 1 151 151 LEU CD1 C 13 25.536 0.3 . . . . . . . 149 LEU CD1 . 25727 1 790 . 1 1 151 151 LEU CD2 C 13 23.04 0.3 . . . . . . . 149 LEU CD2 . 25727 1 791 . 1 1 151 151 LEU N N 15 121.781000 0.3 . . . . . . . 149 LEU N . 25727 1 792 . 1 1 152 152 ASN H H 1 8.669000 0.03 . . . . . . . 150 ASN HN . 25727 1 793 . 1 1 152 152 ASN CA C 13 55.963 0.3 . . . . . . . 150 ASN CA . 25727 1 794 . 1 1 152 152 ASN CB C 13 37.322 0.3 . . . . . . . 150 ASN CB . 25727 1 795 . 1 1 152 152 ASN N N 15 115.910000 0.3 . . . . . . . 150 ASN N . 25727 1 796 . 1 1 153 153 LYS H H 1 7.179000 0.03 . . . . . . . 151 LYS HN . 25727 1 797 . 1 1 153 153 LYS CA C 13 57.364 0.3 . . . . . . . 151 LYS CA . 25727 1 798 . 1 1 153 153 LYS CB C 13 31.247 0.3 . . . . . . . 151 LYS CB . 25727 1 799 . 1 1 153 153 LYS N N 15 119.447000 0.3 . . . . . . . 151 LYS N . 25727 1 800 . 1 1 154 154 PHE H H 1 8.338000 0.03 . . . . . . . 152 PHE HN . 25727 1 801 . 1 1 154 154 PHE CA C 13 57.364 0.3 . . . . . . . 152 PHE CA . 25727 1 802 . 1 1 154 154 PHE CB C 13 39.445 0.3 . . . . . . . 152 PHE CB . 25727 1 803 . 1 1 154 154 PHE N N 15 118.921000 0.3 . . . . . . . 152 PHE N . 25727 1 804 . 1 1 155 155 ASN H H 1 8.476000 0.03 . . . . . . . 153 ASN HN . 25727 1 805 . 1 1 155 155 ASN CA C 13 55.209 0.3 . . . . . . . 153 ASN CA . 25727 1 806 . 1 1 155 155 ASN CB C 13 37.431 0.3 . . . . . . . 153 ASN CB . 25727 1 807 . 1 1 155 155 ASN N N 15 115.548000 0.3 . . . . . . . 153 ASN N . 25727 1 808 . 1 1 156 156 GLU H H 1 7.733000 0.03 . . . . . . . 154 GLU HN . 25727 1 809 . 1 1 156 156 GLU CA C 13 58.765 0.3 . . . . . . . 154 GLU CA . 25727 1 810 . 1 1 156 156 GLU CB C 13 29.561 0.3 . . . . . . . 154 GLU CB . 25727 1 811 . 1 1 156 156 GLU N N 15 120.482000 0.3 . . . . . . . 154 GLU N . 25727 1 812 . 1 1 157 157 TYR H H 1 8.012000 0.03 . . . . . . . 155 TYR HN . 25727 1 813 . 1 1 157 157 TYR CA C 13 56.22 0.3 . . . . . . . 155 TYR CA . 25727 1 814 . 1 1 157 157 TYR CB C 13 35.305 0.3 . . . . . . . 155 TYR CB . 25727 1 815 . 1 1 157 157 TYR N N 15 118.162000 0.3 . . . . . . . 155 TYR N . 25727 1 816 . 1 1 158 158 ALA H H 1 8.142000 0.03 . . . . . . . 156 ALA HN . 25727 1 817 . 1 1 158 158 ALA HB1 H 1 0.488000 0.03 . . . . . . . 156 ALA HB1 . 25727 1 818 . 1 1 158 158 ALA HB2 H 1 0.488000 0.03 . . . . . . . 156 ALA HB1 . 25727 1 819 . 1 1 158 158 ALA HB3 H 1 0.488000 0.03 . . . . . . . 156 ALA HB1 . 25727 1 820 . 1 1 158 158 ALA CA C 13 51.736 0.3 . . . . . . . 156 ALA CA . 25727 1 821 . 1 1 158 158 ALA CB C 13 17.213 0.3 . . . . . . . 156 ALA CB . 25727 1 822 . 1 1 158 158 ALA N N 15 120.098000 0.3 . . . . . . . 156 ALA N . 25727 1 823 . 1 1 159 159 VAL H H 1 6.482000 0.03 . . . . . . . 157 VAL HN . 25727 1 824 . 1 1 159 159 VAL HG11 H 1 1.000000 0.03 . . . . . . . 157 VAL HG11 . 25727 1 825 . 1 1 159 159 VAL HG12 H 1 1.000000 0.03 . . . . . . . 157 VAL HG11 . 25727 1 826 . 1 1 159 159 VAL HG13 H 1 1.000000 0.03 . . . . . . . 157 VAL HG11 . 25727 1 827 . 1 1 159 159 VAL HG21 H 1 0.927000 0.03 . . . . . . . 157 VAL HG21 . 25727 1 828 . 1 1 159 159 VAL HG22 H 1 0.927000 0.03 . . . . . . . 157 VAL HG21 . 25727 1 829 . 1 1 159 159 VAL HG23 H 1 0.927000 0.03 . . . . . . . 157 VAL HG21 . 25727 1 830 . 1 1 159 159 VAL CA C 13 63.233 0.3 . . . . . . . 157 VAL CA . 25727 1 831 . 1 1 159 159 VAL CB C 13 31.715 0.3 . . . . . . . 157 VAL CB . 25727 1 832 . 1 1 159 159 VAL CG1 C 13 21.141 0.3 . . . . . . . 157 VAL CG1 . 25727 1 833 . 1 1 159 159 VAL CG2 C 13 19.573 0.3 . . . . . . . 157 VAL CG2 . 25727 1 834 . 1 1 159 159 VAL N N 15 118.571000 0.3 . . . . . . . 157 VAL N . 25727 1 835 . 1 1 160 160 GLY H H 1 8.959000 0.03 . . . . . . . 158 GLY HN . 25727 1 836 . 1 1 160 160 GLY CA C 13 45.231 0.3 . . . . . . . 158 GLY CA . 25727 1 837 . 1 1 160 160 GLY N N 15 115.166000 0.3 . . . . . . . 158 GLY N . 25727 1 838 . 1 1 161 161 ARG H H 1 7.842000 0.03 . . . . . . . 159 ARG HN . 25727 1 839 . 1 1 161 161 ARG CA C 13 54.505 0.3 . . . . . . . 159 ARG CA . 25727 1 840 . 1 1 161 161 ARG CB C 13 31.509 0.3 . . . . . . . 159 ARG CB . 25727 1 841 . 1 1 161 161 ARG N N 15 118.967000 0.3 . . . . . . . 159 ARG N . 25727 1 842 . 1 1 162 162 GLU H H 1 8.928000 0.03 . . . . . . . 160 GLU HN . 25727 1 843 . 1 1 162 162 GLU CA C 13 56.173 0.3 . . . . . . . 160 GLU CA . 25727 1 844 . 1 1 162 162 GLU CB C 13 30.04 0.3 . . . . . . . 160 GLU CB . 25727 1 845 . 1 1 162 162 GLU N N 15 123.446000 0.3 . . . . . . . 160 GLU N . 25727 1 846 . 1 1 163 163 THR H H 1 8.271000 0.03 . . . . . . . 161 THR HN . 25727 1 847 . 1 1 163 163 THR CA C 13 62.155 0.3 . . . . . . . 161 THR CA . 25727 1 848 . 1 1 163 163 THR CB C 13 70.436 0.3 . . . . . . . 161 THR CB . 25727 1 849 . 1 1 163 163 THR N N 15 117.130000 0.3 . . . . . . . 161 THR N . 25727 1 850 . 1 1 164 164 ARG H H 1 8.900000 0.03 . . . . . . . 162 ARG HN . 25727 1 851 . 1 1 164 164 ARG CA C 13 53.496 0.3 . . . . . . . 162 ARG CA . 25727 1 852 . 1 1 164 164 ARG CB C 13 33.057 0.3 . . . . . . . 162 ARG CB . 25727 1 853 . 1 1 164 164 ARG N N 15 122.562000 0.3 . . . . . . . 162 ARG N . 25727 1 854 . 1 1 165 165 ASP H H 1 8.443000 0.03 . . . . . . . 163 ASP HN . 25727 1 855 . 1 1 165 165 ASP CA C 13 54.06 0.3 . . . . . . . 163 ASP CA . 25727 1 856 . 1 1 165 165 ASP CB C 13 41.32 0.3 . . . . . . . 163 ASP CB . 25727 1 857 . 1 1 165 165 ASP N N 15 121.096000 0.3 . . . . . . . 163 ASP N . 25727 1 858 . 1 1 166 166 VAL H H 1 7.642000 0.03 . . . . . . . 164 VAL HN . 25727 1 859 . 1 1 166 166 VAL HG11 H 1 1.063000 0.03 . . . . . . . 164 VAL HG11 . 25727 1 860 . 1 1 166 166 VAL HG12 H 1 1.063000 0.03 . . . . . . . 164 VAL HG11 . 25727 1 861 . 1 1 166 166 VAL HG13 H 1 1.063000 0.03 . . . . . . . 164 VAL HG11 . 25727 1 862 . 1 1 166 166 VAL HG21 H 1 0.482000 0.03 . . . . . . . 164 VAL HG21 . 25727 1 863 . 1 1 166 166 VAL HG22 H 1 0.482000 0.03 . . . . . . . 164 VAL HG21 . 25727 1 864 . 1 1 166 166 VAL HG23 H 1 0.482000 0.03 . . . . . . . 164 VAL HG21 . 25727 1 865 . 1 1 166 166 VAL CA C 13 64.558 0.3 . . . . . . . 164 VAL CA . 25727 1 866 . 1 1 166 166 VAL CB C 13 32.447 0.3 . . . . . . . 164 VAL CB . 25727 1 867 . 1 1 166 166 VAL CG1 C 13 22.358 0.3 . . . . . . . 164 VAL CG1 . 25727 1 868 . 1 1 166 166 VAL CG2 C 13 20.857 0.3 . . . . . . . 164 VAL CG2 . 25727 1 869 . 1 1 166 166 VAL N N 15 122.818000 0.3 . . . . . . . 164 VAL N . 25727 1 870 . 1 1 167 167 PHE H H 1 9.109000 0.03 . . . . . . . 165 PHE HN . 25727 1 871 . 1 1 167 167 PHE CA C 13 58.45 0.3 . . . . . . . 165 PHE CA . 25727 1 872 . 1 1 167 167 PHE CB C 13 40.184 0.3 . . . . . . . 165 PHE CB . 25727 1 873 . 1 1 167 167 PHE N N 15 126.219000 0.3 . . . . . . . 165 PHE N . 25727 1 874 . 1 1 168 168 THR H H 1 6.591000 0.03 . . . . . . . 166 THR HN . 25727 1 875 . 1 1 168 168 THR CA C 13 59.105 0.3 . . . . . . . 166 THR CA . 25727 1 876 . 1 1 168 168 THR CB C 13 72.847 0.3 . . . . . . . 166 THR CB . 25727 1 877 . 1 1 168 168 THR N N 15 117.641000 0.3 . . . . . . . 166 THR N . 25727 1 878 . 1 1 169 169 SER H H 1 9.169000 0.03 . . . . . . . 167 SER HN . 25727 1 879 . 1 1 169 169 SER CA C 13 61.075 0.3 . . . . . . . 167 SER CA . 25727 1 880 . 1 1 169 169 SER CB C 13 62.348 0.3 . . . . . . . 167 SER CB . 25727 1 881 . 1 1 169 169 SER N N 15 115.486000 0.3 . . . . . . . 167 SER N . 25727 1 882 . 1 1 170 170 ALA H H 1 7.500000 0.03 . . . . . . . 168 ALA HN . 25727 1 883 . 1 1 170 170 ALA HB1 H 1 1.143000 0.03 . . . . . . . 168 ALA HB1 . 25727 1 884 . 1 1 170 170 ALA HB2 H 1 1.143000 0.03 . . . . . . . 168 ALA HB1 . 25727 1 885 . 1 1 170 170 ALA HB3 H 1 1.143000 0.03 . . . . . . . 168 ALA HB1 . 25727 1 886 . 1 1 170 170 ALA CA C 13 54.04 0.3 . . . . . . . 168 ALA CA . 25727 1 887 . 1 1 170 170 ALA CB C 13 18.223 0.3 . . . . . . . 168 ALA CB . 25727 1 888 . 1 1 170 170 ALA N N 15 124.267000 0.3 . . . . . . . 168 ALA N . 25727 1 889 . 1 1 171 171 CYS H H 1 7.621000 0.03 . . . . . . . 169 CYS HN . 25727 1 890 . 1 1 171 171 CYS CA C 13 56.724 0.3 . . . . . . . 169 CYS CA . 25727 1 891 . 1 1 171 171 CYS CB C 13 40.182 0.3 . . . . . . . 169 CYS CB . 25727 1 892 . 1 1 171 171 CYS N N 15 114.217000 0.3 . . . . . . . 169 CYS N . 25727 1 893 . 1 1 172 172 LEU H H 1 7.200000 0.03 . . . . . . . 170 LEU HN . 25727 1 894 . 1 1 172 172 LEU HD11 H 1 0.860000 0.03 . . . . . . . 170 LEU HD11 . 25727 1 895 . 1 1 172 172 LEU HD12 H 1 0.860000 0.03 . . . . . . . 170 LEU HD11 . 25727 1 896 . 1 1 172 172 LEU HD13 H 1 0.860000 0.03 . . . . . . . 170 LEU HD11 . 25727 1 897 . 1 1 172 172 LEU HD21 H 1 0.824000 0.03 . . . . . . . 170 LEU HD21 . 25727 1 898 . 1 1 172 172 LEU HD22 H 1 0.824000 0.03 . . . . . . . 170 LEU HD21 . 25727 1 899 . 1 1 172 172 LEU HD23 H 1 0.824000 0.03 . . . . . . . 170 LEU HD21 . 25727 1 900 . 1 1 172 172 LEU CA C 13 54.233 0.3 . . . . . . . 170 LEU CA . 25727 1 901 . 1 1 172 172 LEU CB C 13 42.486 0.3 . . . . . . . 170 LEU CB . 25727 1 902 . 1 1 172 172 LEU CD1 C 13 25.379 0.3 . . . . . . . 170 LEU CD1 . 25727 1 903 . 1 1 172 172 LEU CD2 C 13 22.662 0.3 . . . . . . . 170 LEU CD2 . 25727 1 904 . 1 1 172 172 LEU N N 15 117.889000 0.3 . . . . . . . 170 LEU N . 25727 1 905 . 1 1 173 173 GLU H H 1 7.348000 0.03 . . . . . . . 171 GLU HN . 25727 1 906 . 1 1 173 173 GLU CA C 13 58.228 0.3 . . . . . . . 171 GLU CA . 25727 1 907 . 1 1 173 173 GLU CB C 13 31.031 0.3 . . . . . . . 171 GLU CB . 25727 1 908 . 1 1 173 173 GLU N N 15 125.482000 0.3 . . . . . . . 171 GLU N . 25727 1 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_1 _Order_parameter_list.Entry_ID 25727 _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 . _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 ; In all experiments used for backbone amide and sidechain order parameters for the free protein, the data was collected on the Bruker Avance 500MHz and repeated on the Bruker Avance 750MHz spectrometer. ; _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 11 '2D 1H-15N HSQC' . . . 25727 1 13 'N T1 relaxation' . . . 25727 1 14 'N T2 relaxation' . . . 25727 1 15 'N NOE relaxation' . . . 25727 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 1 $Felix . . 25727 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 8 8 ALA N N 15 0.928 0.004 2.00E-12 8.66E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 2 . 1 1 9 9 ASP N N 15 0.638 0.005 6.98E-11 8.09E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 3 . 1 1 11 11 ALA N N 15 0.861 0.003 1.68E-12 5.87E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 4 . 1 1 12 12 ALA N N 15 0.848 0.002 3.42E-11 1.84E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 5 . 1 1 13 13 ASN N N 15 0.836 0.005 3.74E-12 9.51E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 6 . 1 1 14 14 GLY N N 15 0.874 0.007 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 7 . 1 1 15 15 ALA N N 15 0.869 0.008 1.36E-11 1.94E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 8 . 1 1 16 16 HIS N N 15 0.810 0.005 1.33E-11 1.64E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 9 . 1 1 17 17 GLN N N 15 0.853 0.004 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 10 . 1 1 18 18 ASP N N 15 0.820 0.004 4.56E-11 1.78E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 11 . 1 1 20 20 TRP N N 15 0.871 0.003 2.80E-13 3.09E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 12 . 1 1 21 21 LYS N N 15 0.903 0.004 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 13 . 1 1 22 22 SER N N 15 0.909 0.005 1.01E-11 1.79E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 14 . 1 1 23 23 LEU N N 15 0.923 0.004 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 15 . 1 1 24 24 LYS N N 15 0.891 0.004 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 16 . 1 1 25 25 ALA N N 15 0.927 0.003 1.46E-11 2.42E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 17 . 1 1 26 26 ARG N N 15 0.852 0.004 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 18 . 1 1 27 27 VAL N N 15 0.920 0.004 4.46E-12 1.41E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 19 . 1 1 28 28 GLU N N 15 0.848 0.004 2.36E-10 2.24E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 20 . 1 1 29 29 ASN N N 15 0.795 0.004 1.42E-10 1.67E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 21 . 1 1 30 30 VAL N N 15 0.779 0.002 7.88E-11 1.39E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 22 . 1 1 31 31 TYR N N 15 0.764 0.005 2.00E-14 4.47E-13 . . . . . . . . . . . . . . . . . . . . . 25727 1 23 . 1 1 32 32 TYR N N 15 0.878 0.006 5.10E-12 1.75E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 24 . 1 1 33 33 MET N N 15 0.863 0.006 4.00E-14 8.94E-13 . . . . . . . . . . . . . . . . . . . . . 25727 1 25 . 1 1 34 34 VAL N N 15 0.948 0.005 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 26 . 1 1 35 35 LYS N N 15 0.914 0.004 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 27 . 1 1 36 36 ALA N N 15 0.849 0.004 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 28 . 1 1 37 37 THR N N 15 0.829 0.004 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 29 . 1 1 39 39 LYS N N 15 0.815 0.006 6.81E-11 2.99E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 30 . 1 1 40 40 ASN N N 15 0.832 0.003 6.62E-12 1.18E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 31 . 1 1 41 41 ASP N N 15 0.878 0.004 1.71E-10 3.93E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 32 . 1 1 43 43 VAL N N 15 0.838 0.005 1.82E-12 6.43E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 33 . 1 1 44 44 TRP N N 15 0.843 0.006 4.00E-14 8.94E-13 . . . . . . . . . . . . . . . . . . . . . 25727 1 34 . 1 1 45 45 GLY N N 15 0.900 0.006 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 35 . 1 1 46 46 ASN N N 15 0.821 0.004 2.38E-11 1.97E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 36 . 1 1 47 47 ASP N N 15 0.883 0.007 1.96E-12 7.87E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 37 . 1 1 48 48 PHE N N 15 0.843 0.004 2.04E-12 6.32E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 38 . 1 1 50 50 CYS N N 15 0.845 0.005 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 39 . 1 1 51 51 VAL N N 15 0.822 0.003 2.66E-11 2.15E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 40 . 1 1 52 52 GLY N N 15 0.892 0.004 1.64E-12 7.84E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 41 . 1 1 53 53 VAL N N 15 0.891 0.004 3.86E-12 1.36E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 42 . 1 1 54 54 MET N N 15 0.878 0.004 8.76E-11 4.06E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 43 . 1 1 56 56 ASN N N 15 0.800 0.005 2.62E-10 2.41E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 44 . 1 1 58 58 VAL N N 15 0.758 0.002 1.30E-10 9.20E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 45 . 1 1 59 59 ASN N N 15 0.859 0.006 1.90E-11 2.60E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 46 . 1 1 60 60 GLU N N 15 0.772 0.007 3.29E-11 1.69E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 47 . 1 1 61 61 ASP N N 15 0.803 0.004 1.45E-10 1.27E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 48 . 1 1 62 62 GLU N N 15 0.832 0.003 9.97E-11 1.97E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 49 . 1 1 63 63 LYS N N 15 0.849 0.003 1.52E-10 3.24E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 50 . 1 1 64 64 SER N N 15 0.890 0.004 4.94E-11 3.48E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 51 . 1 1 65 65 ILE N N 15 0.871 0.006 2.58E-11 3.32E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 52 . 1 1 66 66 GLN N N 15 0.740 0.003 1.38E-10 1.20E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 53 . 1 1 67 67 ALA N N 15 0.855 0.005 4.48E-11 3.35E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 54 . 1 1 68 68 GLU N N 15 0.821 0.003 1.27E-11 1.48E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 55 . 1 1 69 69 PHE N N 15 0.839 0.005 7.75E-11 3.52E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 56 . 1 1 70 70 LEU N N 15 0.846 0.006 3.62E-11 2.96E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 57 . 1 1 71 71 PHE N N 15 0.861 0.003 1.07E-10 2.73E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 58 . 1 1 72 72 MET N N 15 0.875 0.005 8.54E-12 1.83E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 59 . 1 1 73 73 ASN N N 15 0.871 0.003 4.65E-11 2.89E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 60 . 1 1 74 74 ASN N N 15 0.799 0.005 2.33E-10 1.89E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 61 . 1 1 75 75 ALA N N 15 0.892 0.005 6.30E-12 1.76E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 62 . 1 1 76 76 ASP N N 15 0.742 0.003 1.07E-10 1.39E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 63 . 1 1 78 78 ASN N N 15 0.758 0.004 1.49E-10 1.20E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 64 . 1 1 79 79 MET N N 15 0.781 0.004 1.22E-10 1.52E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 65 . 1 1 80 80 GLN N N 15 0.836 0.008 4.72E-11 3.39E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 66 . 1 1 82 82 ALA N N 15 0.830 0.004 3.26E-12 9.47E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 67 . 1 1 83 83 THR N N 15 0.803 0.003 5.44E-11 2.13E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 68 . 1 1 84 84 GLU N N 15 0.842 0.006 1.58E-11 2.23E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 69 . 1 1 85 85 LYS N N 15 0.839 0.004 4.20E-12 1.08E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 70 . 1 1 87 87 THR N N 15 0.821 0.005 8.12E-12 1.43E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 71 . 1 1 89 89 VAL N N 15 0.783 0.004 4.24E-12 9.13E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 72 . 1 1 90 90 LYS N N 15 0.837 0.004 2.26E-11 2.32E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 73 . 1 1 91 91 MET N N 15 0.794 0.008 3.20E-13 2.81E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 74 . 1 1 92 92 TYR N N 15 0.798 0.004 6.09E-11 1.40E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 75 . 1 1 93 93 GLY N N 15 0.822 0.007 3.32E-12 9.25E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 76 . 1 1 94 94 TYR N N 15 0.871 0.005 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 77 . 1 1 95 95 ASN N N 15 0.781 0.005 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 78 . 1 1 97 97 GLU N N 15 0.809 0.004 1.60E-11 1.53E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 79 . 1 1 98 98 ASN N N 15 0.804 0.005 4.00E-14 6.32E-13 . . . . . . . . . . . . . . . . . . . . . 25727 1 80 . 1 1 99 99 ALA N N 15 0.896 0.006 4.40E-13 3.50E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 81 . 1 1 100 100 PHE N N 15 0.826 0.004 1.37E-11 1.76E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 82 . 1 1 101 101 ARG N N 15 0.834 0.004 1.48E-12 6.19E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 83 . 1 1 103 103 GLU N N 15 0.792 0.006 2.24E-11 1.89E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 84 . 1 1 104 104 THR N N 15 0.857 0.002 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 85 . 1 1 105 105 GLU N N 15 0.851 0.004 1.04E-10 3.03E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 86 . 1 1 106 106 ASP N N 15 0.764 0.004 1.64E-10 1.74E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 87 . 1 1 107 107 GLY N N 15 0.806 0.003 2.03E-11 1.69E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 88 . 1 1 108 108 GLN N N 15 0.827 0.004 1.16E-10 2.34E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 89 . 1 1 109 109 VAL N N 15 0.789 0.002 1.36E-10 1.72E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 90 . 1 1 110 110 PHE N N 15 0.835 0.006 9.08E-12 1.70E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 91 . 1 1 111 111 THR N N 15 0.812 0.007 1.51E-11 1.91E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 92 . 1 1 113 113 VAL N N 15 0.826 0.005 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 93 . 1 1 114 114 ILE N N 15 0.849 0.006 6.56E-11 3.14E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 94 . 1 1 115 115 ALA N N 15 0.959 0.008 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 95 . 1 1 116 116 TYR N N 15 0.838 0.004 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 96 . 1 1 119 119 ASP N N 15 0.771 0.010 1.06E-10 3.85E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 97 . 1 1 120 120 ASN N N 15 0.767 0.003 1.70E-11 1.80E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 98 . 1 1 122 122 ASP N N 15 0.831 0.007 5.28E-12 1.30E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 99 . 1 1 123 123 VAL N N 15 0.833 0.005 1.40E-13 1.61E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 100 . 1 1 124 124 ILE N N 15 0.861 0.007 1.00E-13 1.84E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 101 . 1 1 126 126 VAL N N 15 0.881 0.005 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 102 . 1 1 128 128 GLY N N 15 0.829 0.006 6.00E-14 7.73E-13 . . . . . . . . . . . . . . . . . . . . . 25727 1 103 . 1 1 130 130 ASP N N 15 0.792 0.006 8.19E-11 3.02E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 104 . 1 1 131 131 GLY N N 15 0.746 0.005 9.88E-11 1.48E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 105 . 1 1 132 132 ASN N N 15 0.768 0.004 2.68E-11 1.48E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 106 . 1 1 134 134 GLU N N 15 0.800 0.005 5.23E-11 1.93E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 107 . 1 1 135 135 GLY N N 15 0.909 0.007 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 108 . 1 1 136 136 TYR N N 15 0.806 0.004 5.54E-12 1.16E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 109 . 1 1 137 137 GLU N N 15 0.829 0.005 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 110 . 1 1 140 140 THR N N 15 0.868 0.005 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 111 . 1 1 141 141 THR N N 15 0.827 0.007 9.23E-11 2.91E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 112 . 1 1 142 142 ASP N N 15 0.805 0.003 2.44E-10 1.92E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 113 . 1 1 143 143 TYR N N 15 0.773 0.003 7.68E-11 1.40E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 114 . 1 1 144 144 ASP N N 15 0.867 0.005 1.01E-10 3.29E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 115 . 1 1 148 148 ALA N N 15 0.805 0.005 1.36E-11 1.47E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 116 . 1 1 150 150 CYS N N 15 0.773 0.011 8.06E-11 2.11E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 117 . 1 1 151 151 LEU N N 15 0.914 0.006 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 118 . 1 1 152 152 ASN N N 15 0.884 0.003 2.22E-12 6.68E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 119 . 1 1 154 154 PHE N N 15 0.929 0.004 7.48E-12 2.41E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 120 . 1 1 155 155 ASN N N 15 0.893 0.003 2.12E-11 2.53E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 121 . 1 1 156 156 GLU N N 15 0.881 0.003 0.00E+00 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 1 122 . 1 1 157 157 TYR N N 15 0.859 0.003 4.99E-11 2.88E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 123 . 1 1 158 158 ALA N N 15 0.887 0.003 6.46E-12 1.48E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 124 . 1 1 159 159 VAL N N 15 0.809 0.003 5.53E-11 1.24E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 125 . 1 1 161 161 ARG N N 15 0.781 0.002 9.21E-11 8.01E-12 . . . . . . . . . . . . . . . . . . . . . 25727 1 126 . 1 1 162 162 GLU N N 15 0.650 0.006 1.55E-10 1.31E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 127 . 1 1 164 164 ARG N N 15 0.888 0.005 5.00E-12 1.32E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 128 . 1 1 165 165 ASP N N 15 0.830 0.004 1.54E-11 1.63E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 129 . 1 1 166 166 VAL N N 15 0.768 0.004 2.88E-11 2.01E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 130 . 1 1 167 167 PHE N N 15 0.838 0.005 1.47E-10 3.53E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 131 . 1 1 168 168 THR N N 15 0.797 0.004 7.35E-11 1.83E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 132 . 1 1 170 170 ALA N N 15 0.796 0.007 8.43E-11 1.92E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 133 . 1 1 171 171 CYS N N 15 0.855 0.004 1.94E-10 2.47E-11 . . . . . . . . . . . . . . . . . . . . . 25727 1 stop_ save_ save_order_parameter_2 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_2 _Order_parameter_list.Entry_ID 25727 _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 . _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 ; In all experiments used for backbone amide and sidechain order parameters for the free protein, the data was collected on the Bruker Avance 500MHz and repeated on the Bruker Avance 750MHz spectrometer. ; _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 12 '2D 1H-13C HSQC' . . . 25727 2 16 'Dz (IzCz) compensated relaxation' . . . 25727 2 17 'Dy (IzCz) compensated relaxation' . . . 25727 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 1 $Felix . . 25727 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 0.870 0.017 4.93E-10 1.21E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 2 . 1 1 12 12 ALA CB C 13 0.445 0.041 4.75E-10 9.15E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 3 . 1 1 15 15 ALA CB C 13 0.848 0.009 4.42E-10 6.03E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 4 . 1 1 19 19 ALA CB C 13 0.762 0.028 5.40E-10 1.21E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 5 . 1 1 23 23 LEU CD1 C 13 0.647 0.016 5.89E-10 1.57E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 6 . 1 1 23 23 LEU CD2 C 13 0.670 0.023 4.63E-10 1.73E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 7 . 1 1 25 25 ALA CB C 13 0.898 0.014 5.05E-10 9.87E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 8 . 1 1 27 27 VAL CG1 C 13 0.649 0.006 5.12E-10 6.81E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 9 . 1 1 27 27 VAL CG2 C 13 0.643 0.006 5.34E-10 6.54E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 10 . 1 1 30 30 VAL CG1 C 13 0.605 0.006 2.92E-10 5.21E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 11 . 1 1 30 30 VAL CG2 C 13 0.670 0.013 1.13E-09 1.98E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 12 . 1 1 33 33 MET CE C 13 0.580 0.004 9.24E-11 4.28E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 13 . 1 1 34 34 VAL CG1 C 13 0.658 0.015 8.75E-10 1.93E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 14 . 1 1 34 34 VAL CG2 C 13 0.457 0.015 4.41E-10 7.77E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 15 . 1 1 36 36 ALA CB C 13 0.846 0.024 1.10E-09 5.12E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 16 . 1 1 37 37 THR CG2 C 13 0.863 0.022 5.13E-10 2.36E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 17 . 1 1 43 43 VAL CG1 C 13 0.802 0.015 4.21E-10 8.91E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 18 . 1 1 43 43 VAL CG2 C 13 0.821 0.019 6.49E-10 1.46E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 19 . 1 1 49 49 THR CG2 C 13 0.877 0.020 1.30E-09 3.06E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 20 . 1 1 51 51 VAL CG1 C 13 0.803 0.021 2.14E-10 1.11E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 21 . 1 1 51 51 VAL CG2 C 13 0.777 0.018 5.63E-10 2.52E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 22 . 1 1 53 53 VAL CG1 C 13 0.885 0.062 1.22E-09 9.20E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 23 . 1 1 53 53 VAL CG2 C 13 0.886 0.030 9.81E-10 4.19E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 24 . 1 1 54 54 MET CE C 13 0.127 0.001 7.00E-11 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 2 25 . 1 1 55 55 ALA CB C 13 0.875 0.014 6.14E-10 1.58E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 26 . 1 1 58 58 VAL CG1 C 13 0.271 0.013 4.26E-10 6.25E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 27 . 1 1 58 58 VAL CG2 C 13 0.419 0.004 5.36E-10 6.17E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 28 . 1 1 65 65 ILE CG2 C 13 0.848 0.025 3.35E-10 7.61E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 29 . 1 1 65 65 ILE CD1 C 13 0.598 0.010 2.87E-10 1.02E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 30 . 1 1 67 67 ALA CB C 13 0.871 0.013 3.32E-10 1.07E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 31 . 1 1 70 70 LEU CD1 C 13 0.194 0.006 2.97E-10 5.06E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 32 . 1 1 70 70 LEU CD2 C 13 0.080 0.002 3.02E-10 4.25E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 33 . 1 1 72 72 MET CE C 13 0.105 0.002 1.00E-10 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 2 34 . 1 1 75 75 ALA CB C 13 0.637 0.012 3.24E-10 4.86E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 35 . 1 1 77 77 THR CG2 C 13 0.507 0.004 3.99E-10 3.48E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 36 . 1 1 79 79 MET CE C 13 0.028 0.014 5.25E-11 2.19E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 37 . 1 1 82 82 ALA CB C 13 0.873 0.013 4.77E-10 8.52E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 38 . 1 1 83 83 THR CG2 C 13 0.543 0.006 5.20E-10 5.45E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 39 . 1 1 86 86 VAL CG1 C 13 0.912 0.023 9.14E-10 2.66E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 40 . 1 1 86 86 VAL CG2 C 13 0.771 0.032 1.19E-09 5.42E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 41 . 1 1 87 87 THR CG2 C 13 0.820 0.016 6.59E-10 1.40E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 42 . 1 1 88 88 ALA CB C 13 0.954 0.009 4.01E-10 5.91E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 43 . 1 1 89 89 VAL CG1 C 13 0.871 0.014 1.22E-09 1.36E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 44 . 1 1 89 89 VAL CG2 C 13 0.814 0.012 8.22E-10 2.61E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 45 . 1 1 91 91 MET CE C 13 0.119 0.001 1.10E-10 0.00E+00 . . . . . . . . . . . . . . . . . . . . . 25727 2 46 . 1 1 99 99 ALA CB C 13 0.941 0.011 3.26E-10 1.20E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 47 . 1 1 109 109 VAL CG2 C 13 0.595 0.005 6.22E-10 6.04E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 48 . 1 1 111 111 THR CG2 C 13 0.713 0.012 2.03E-10 6.48E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 49 . 1 1 113 113 VAL CG2 C 13 0.488 0.022 4.60E-10 1.07E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 50 . 1 1 114 114 ILE CG2 C 13 0.798 0.021 7.69E-10 2.89E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 51 . 1 1 114 114 ILE CD1 C 13 0.253 0.003 1.43E-10 5.71E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 52 . 1 1 115 115 ALA CB C 13 0.876 0.021 5.84E-10 2.24E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 53 . 1 1 123 123 VAL CG1 C 13 0.849 0.009 4.11E-10 1.54E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 54 . 1 1 123 123 VAL CG2 C 13 0.584 0.035 4.19E-10 1.62E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 55 . 1 1 124 124 ILE CG2 C 13 0.746 0.023 7.55E-10 2.39E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 56 . 1 1 124 124 ILE CD1 C 13 0.594 0.011 1.49E-10 8.60E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 57 . 1 1 126 126 VAL CG1 C 13 0.620 0.005 4.67E-10 4.77E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 58 . 1 1 126 126 VAL CG2 C 13 0.818 0.022 2.62E-10 1.97E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 59 . 1 1 129 129 THR CG2 C 13 0.347 0.002 6.26E-10 5.04E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 60 . 1 1 138 138 LEU CD1 C 13 0.511 0.008 4.93E-10 1.05E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 61 . 1 1 138 138 LEU CD2 C 13 0.532 0.008 4.45E-10 9.02E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 62 . 1 1 140 140 THR CG2 C 13 0.562 0.010 4.40E-10 7.69E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 63 . 1 1 141 141 THR CG2 C 13 0.802 0.021 9.92E-10 3.66E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 64 . 1 1 146 146 ILE CG2 C 13 0.835 0.015 5.89E-10 2.05E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 65 . 1 1 146 146 ILE CD1 C 13 0.629 0.007 2.15E-10 5.75E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 66 . 1 1 148 148 ALA CB C 13 0.880 0.010 5.22E-10 6.20E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 67 . 1 1 151 151 LEU CD1 C 13 0.494 0.009 4.39E-10 7.16E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 68 . 1 1 151 151 LEU CD2 C 13 0.515 0.005 3.64E-10 5.33E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 69 . 1 1 158 158 ALA CB C 13 0.944 0.011 4.72E-10 9.29E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 70 . 1 1 159 159 VAL CG1 C 13 0.655 0.011 4.12E-10 7.52E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 71 . 1 1 159 159 VAL CG2 C 13 0.309 0.003 5.33E-10 4.66E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 72 . 1 1 163 163 THR CG2 C 13 0.435 0.007 8.27E-10 9.02E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 73 . 1 1 166 166 VAL CG1 C 13 0.860 0.025 6.42E-10 2.24E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 74 . 1 1 166 166 VAL CG2 C 13 0.833 0.013 4.25E-10 1.68E-11 . . . . . . . . . . . . . . . . . . . . . 25727 2 75 . 1 1 170 170 ALA CB C 13 0.775 0.008 4.42E-10 5.36E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 76 . 1 1 172 172 LEU CD1 C 13 0.278 0.004 4.64E-10 4.96E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 77 . 1 1 172 172 LEU CD2 C 13 0.304 0.002 3.41E-10 2.38E-12 . . . . . . . . . . . . . . . . . . . . . 25727 2 stop_ save_