data_6617 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6617 _Entry.Title ; Backbone 1H,15N assignment of the C-terminal haemopexin-like domain of matrix metalloproteinase MMP-13 (collagenase-3) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-05-03 _Entry.Accession_date 2005-05-03 _Entry.Last_release_date 2005-10-26 _Entry.Original_release_date 2005-10-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Doris Jacobs . M. . 6617 2 Susanne Grimme . . . 6617 3 Bettina Elshorst . . . 6617 4 Barbara Pescatore . . . 6617 5 Martin Vogtherr . . . 6617 6 Krishna Saxena . . . 6617 7 Marco Betz . . . 6617 8 Ulrich Schieborr . . . 6617 9 Thomas Langer . . . 6617 10 Harald Schwalbe . . . 6617 11 Klaus Fiebig . . . 6617 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6617 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 440 6617 '15N chemical shifts' 159 6617 '1H chemical shifts' 137 6617 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 . . 2005-10-26 2005-05-03 original author . 6617 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6617 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16211490 _Citation.Full_citation . _Citation.Title ; Backbone NMR Assignment of the C-terminal Haemopexin-like Domain (HPLD) of Human Matrix Metalloproteinase MMP-13 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 32 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 337 _Citation.Page_last 337 _Citation.Year 2005 _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.Entry_ID _Citation_author.Citation_ID 1 Doris Jacobs . M. . 6617 1 2 Susanne Grimme . . . 6617 1 3 Bettina Elshorst . . . 6617 1 4 Barbara Pescatore . . . 6617 1 5 Martin Vogtherr . . . 6617 1 6 Marco Betz . . . 6617 1 7 Ulrich Schieborr . . . 6617 1 8 Thomas Langer . . . 6617 1 9 Krishna Saxena . . . 6617 1 10 Harald Schwalbe . . . 6617 1 11 Klaus Fiebig . . . 6617 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Haemopexin-like domain' 6617 1 'Matrix metalloproteinase' 6617 1 'NMR backbone assignment' 6617 1 stop_ save_ save_reference_citation _Citation.Sf_category citations _Citation.Sf_framecode reference_citation _Citation.Entry_ID 6617 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8969305 _Citation.Full_citation . _Citation.Title ; The helping hand of collagenase-3 (MMP-13): 2.7 A crystal structure of its C-terminal haemopexin-like domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 264 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 556 _Citation.Page_last 566 _Citation.Year 1996 _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.Entry_ID _Citation_author.Citation_ID 1 F.X. Gomis-Ruth . . . 6617 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6617 _Assembly.ID 1 _Assembly.Name ; C-terminal haemopexin-like domain of matrix metalloproteinase MMP-13 (collagenase-3) ; _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 6617 1 stop_ 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 'matrix metalloproteinase MMP-13' 1 $MMP-13_HPLD . . yes native no no . . . 6617 1 2 'CALCIUM (II) ION, 1' 2 $CA . . yes native no no . . . 6617 1 3 'CALCIUM (II) ION, 2' 2 $CA . . yes native no no . . . 6617 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 207 207 SG . . . . . . . . . . 6617 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MMP-13_HPLD _Entity.Sf_category entity _Entity.Sf_framecode MMP-13_HPLD _Entity.Entry_ID 6617 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'c-terminal haemopexin-like domain of matrix metalloproteinase MMP-13' _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 ; LYGPGDEDPNPKHPKTPDKC DPSLSLDAITSLRGETMIFK DRFFWRLHPQQVDAELFLTK SFWPELPNRIDAAYEHPSHD LIFIFRGRKFWALNGYDILE GYPKKISELGLPKEVKKISA AVHFEDTGKTLLFSGNQVWR YDDTNHIMDKDYPRLIEEDF PGIGDKVDAVYEKNGYIYFF NGPIQFEYSIWSNRIVRVMP ANSILWC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '1 LEU - 207 CYS' _Entity.Polymer_author_seq_details ; 1 LEU correspond to 259 LEU and 207 CYS correspond to 466 CYS in reference citation. The numbering of the reference citation lacks the sequence number 367. ; _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 207 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . LEU . 6617 1 2 . TYR . 6617 1 3 . GLY . 6617 1 4 . PRO . 6617 1 5 . GLY . 6617 1 6 . ASP . 6617 1 7 . GLU . 6617 1 8 . ASP . 6617 1 9 . PRO . 6617 1 10 . ASN . 6617 1 11 . PRO . 6617 1 12 . LYS . 6617 1 13 . HIS . 6617 1 14 . PRO . 6617 1 15 . LYS . 6617 1 16 . THR . 6617 1 17 . PRO . 6617 1 18 . ASP . 6617 1 19 . LYS . 6617 1 20 . CYS . 6617 1 21 . ASP . 6617 1 22 . PRO . 6617 1 23 . SER . 6617 1 24 . LEU . 6617 1 25 . SER . 6617 1 26 . LEU . 6617 1 27 . ASP . 6617 1 28 . ALA . 6617 1 29 . ILE . 6617 1 30 . THR . 6617 1 31 . SER . 6617 1 32 . LEU . 6617 1 33 . ARG . 6617 1 34 . GLY . 6617 1 35 . GLU . 6617 1 36 . THR . 6617 1 37 . MET . 6617 1 38 . ILE . 6617 1 39 . PHE . 6617 1 40 . LYS . 6617 1 41 . ASP . 6617 1 42 . ARG . 6617 1 43 . PHE . 6617 1 44 . PHE . 6617 1 45 . TRP . 6617 1 46 . ARG . 6617 1 47 . LEU . 6617 1 48 . HIS . 6617 1 49 . PRO . 6617 1 50 . GLN . 6617 1 51 . GLN . 6617 1 52 . VAL . 6617 1 53 . ASP . 6617 1 54 . ALA . 6617 1 55 . GLU . 6617 1 56 . LEU . 6617 1 57 . PHE . 6617 1 58 . LEU . 6617 1 59 . THR . 6617 1 60 . LYS . 6617 1 61 . SER . 6617 1 62 . PHE . 6617 1 63 . TRP . 6617 1 64 . PRO . 6617 1 65 . GLU . 6617 1 66 . LEU . 6617 1 67 . PRO . 6617 1 68 . ASN . 6617 1 69 . ARG . 6617 1 70 . ILE . 6617 1 71 . ASP . 6617 1 72 . ALA . 6617 1 73 . ALA . 6617 1 74 . TYR . 6617 1 75 . GLU . 6617 1 76 . HIS . 6617 1 77 . PRO . 6617 1 78 . SER . 6617 1 79 . HIS . 6617 1 80 . ASP . 6617 1 81 . LEU . 6617 1 82 . ILE . 6617 1 83 . PHE . 6617 1 84 . ILE . 6617 1 85 . PHE . 6617 1 86 . ARG . 6617 1 87 . GLY . 6617 1 88 . ARG . 6617 1 89 . LYS . 6617 1 90 . PHE . 6617 1 91 . TRP . 6617 1 92 . ALA . 6617 1 93 . LEU . 6617 1 94 . ASN . 6617 1 95 . GLY . 6617 1 96 . TYR . 6617 1 97 . ASP . 6617 1 98 . ILE . 6617 1 99 . LEU . 6617 1 100 . GLU . 6617 1 101 . GLY . 6617 1 102 . TYR . 6617 1 103 . PRO . 6617 1 104 . LYS . 6617 1 105 . LYS . 6617 1 106 . ILE . 6617 1 107 . SER . 6617 1 108 . GLU . 6617 1 109 . LEU . 6617 1 110 . GLY . 6617 1 111 . LEU . 6617 1 112 . PRO . 6617 1 113 . LYS . 6617 1 114 . GLU . 6617 1 115 . VAL . 6617 1 116 . LYS . 6617 1 117 . LYS . 6617 1 118 . ILE . 6617 1 119 . SER . 6617 1 120 . ALA . 6617 1 121 . ALA . 6617 1 122 . VAL . 6617 1 123 . HIS . 6617 1 124 . PHE . 6617 1 125 . GLU . 6617 1 126 . ASP . 6617 1 127 . THR . 6617 1 128 . GLY . 6617 1 129 . LYS . 6617 1 130 . THR . 6617 1 131 . LEU . 6617 1 132 . LEU . 6617 1 133 . PHE . 6617 1 134 . SER . 6617 1 135 . GLY . 6617 1 136 . ASN . 6617 1 137 . GLN . 6617 1 138 . VAL . 6617 1 139 . TRP . 6617 1 140 . ARG . 6617 1 141 . TYR . 6617 1 142 . ASP . 6617 1 143 . ASP . 6617 1 144 . THR . 6617 1 145 . ASN . 6617 1 146 . HIS . 6617 1 147 . ILE . 6617 1 148 . MET . 6617 1 149 . ASP . 6617 1 150 . LYS . 6617 1 151 . ASP . 6617 1 152 . TYR . 6617 1 153 . PRO . 6617 1 154 . ARG . 6617 1 155 . LEU . 6617 1 156 . ILE . 6617 1 157 . GLU . 6617 1 158 . GLU . 6617 1 159 . ASP . 6617 1 160 . PHE . 6617 1 161 . PRO . 6617 1 162 . GLY . 6617 1 163 . ILE . 6617 1 164 . GLY . 6617 1 165 . ASP . 6617 1 166 . LYS . 6617 1 167 . VAL . 6617 1 168 . ASP . 6617 1 169 . ALA . 6617 1 170 . VAL . 6617 1 171 . TYR . 6617 1 172 . GLU . 6617 1 173 . LYS . 6617 1 174 . ASN . 6617 1 175 . GLY . 6617 1 176 . TYR . 6617 1 177 . ILE . 6617 1 178 . TYR . 6617 1 179 . PHE . 6617 1 180 . PHE . 6617 1 181 . ASN . 6617 1 182 . GLY . 6617 1 183 . PRO . 6617 1 184 . ILE . 6617 1 185 . GLN . 6617 1 186 . PHE . 6617 1 187 . GLU . 6617 1 188 . TYR . 6617 1 189 . SER . 6617 1 190 . ILE . 6617 1 191 . TRP . 6617 1 192 . SER . 6617 1 193 . ASN . 6617 1 194 . ARG . 6617 1 195 . ILE . 6617 1 196 . VAL . 6617 1 197 . ARG . 6617 1 198 . VAL . 6617 1 199 . MET . 6617 1 200 . PRO . 6617 1 201 . ALA . 6617 1 202 . ASN . 6617 1 203 . SER . 6617 1 204 . ILE . 6617 1 205 . LEU . 6617 1 206 . TRP . 6617 1 207 . CYS . 6617 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 . LEU 1 1 6617 1 . TYR 2 2 6617 1 . GLY 3 3 6617 1 . PRO 4 4 6617 1 . GLY 5 5 6617 1 . ASP 6 6 6617 1 . GLU 7 7 6617 1 . ASP 8 8 6617 1 . PRO 9 9 6617 1 . ASN 10 10 6617 1 . PRO 11 11 6617 1 . LYS 12 12 6617 1 . HIS 13 13 6617 1 . PRO 14 14 6617 1 . LYS 15 15 6617 1 . THR 16 16 6617 1 . PRO 17 17 6617 1 . ASP 18 18 6617 1 . LYS 19 19 6617 1 . CYS 20 20 6617 1 . ASP 21 21 6617 1 . PRO 22 22 6617 1 . SER 23 23 6617 1 . LEU 24 24 6617 1 . SER 25 25 6617 1 . LEU 26 26 6617 1 . ASP 27 27 6617 1 . ALA 28 28 6617 1 . ILE 29 29 6617 1 . THR 30 30 6617 1 . SER 31 31 6617 1 . LEU 32 32 6617 1 . ARG 33 33 6617 1 . GLY 34 34 6617 1 . GLU 35 35 6617 1 . THR 36 36 6617 1 . MET 37 37 6617 1 . ILE 38 38 6617 1 . PHE 39 39 6617 1 . LYS 40 40 6617 1 . ASP 41 41 6617 1 . ARG 42 42 6617 1 . PHE 43 43 6617 1 . PHE 44 44 6617 1 . TRP 45 45 6617 1 . ARG 46 46 6617 1 . LEU 47 47 6617 1 . HIS 48 48 6617 1 . PRO 49 49 6617 1 . GLN 50 50 6617 1 . GLN 51 51 6617 1 . VAL 52 52 6617 1 . ASP 53 53 6617 1 . ALA 54 54 6617 1 . GLU 55 55 6617 1 . LEU 56 56 6617 1 . PHE 57 57 6617 1 . LEU 58 58 6617 1 . THR 59 59 6617 1 . LYS 60 60 6617 1 . SER 61 61 6617 1 . PHE 62 62 6617 1 . TRP 63 63 6617 1 . PRO 64 64 6617 1 . GLU 65 65 6617 1 . LEU 66 66 6617 1 . PRO 67 67 6617 1 . ASN 68 68 6617 1 . ARG 69 69 6617 1 . ILE 70 70 6617 1 . ASP 71 71 6617 1 . ALA 72 72 6617 1 . ALA 73 73 6617 1 . TYR 74 74 6617 1 . GLU 75 75 6617 1 . HIS 76 76 6617 1 . PRO 77 77 6617 1 . SER 78 78 6617 1 . HIS 79 79 6617 1 . ASP 80 80 6617 1 . LEU 81 81 6617 1 . ILE 82 82 6617 1 . PHE 83 83 6617 1 . ILE 84 84 6617 1 . PHE 85 85 6617 1 . ARG 86 86 6617 1 . GLY 87 87 6617 1 . ARG 88 88 6617 1 . LYS 89 89 6617 1 . PHE 90 90 6617 1 . TRP 91 91 6617 1 . ALA 92 92 6617 1 . LEU 93 93 6617 1 . ASN 94 94 6617 1 . GLY 95 95 6617 1 . TYR 96 96 6617 1 . ASP 97 97 6617 1 . ILE 98 98 6617 1 . LEU 99 99 6617 1 . GLU 100 100 6617 1 . GLY 101 101 6617 1 . TYR 102 102 6617 1 . PRO 103 103 6617 1 . LYS 104 104 6617 1 . LYS 105 105 6617 1 . ILE 106 106 6617 1 . SER 107 107 6617 1 . GLU 108 108 6617 1 . LEU 109 109 6617 1 . GLY 110 110 6617 1 . LEU 111 111 6617 1 . PRO 112 112 6617 1 . LYS 113 113 6617 1 . GLU 114 114 6617 1 . VAL 115 115 6617 1 . LYS 116 116 6617 1 . LYS 117 117 6617 1 . ILE 118 118 6617 1 . SER 119 119 6617 1 . ALA 120 120 6617 1 . ALA 121 121 6617 1 . VAL 122 122 6617 1 . HIS 123 123 6617 1 . PHE 124 124 6617 1 . GLU 125 125 6617 1 . ASP 126 126 6617 1 . THR 127 127 6617 1 . GLY 128 128 6617 1 . LYS 129 129 6617 1 . THR 130 130 6617 1 . LEU 131 131 6617 1 . LEU 132 132 6617 1 . PHE 133 133 6617 1 . SER 134 134 6617 1 . GLY 135 135 6617 1 . ASN 136 136 6617 1 . GLN 137 137 6617 1 . VAL 138 138 6617 1 . TRP 139 139 6617 1 . ARG 140 140 6617 1 . TYR 141 141 6617 1 . ASP 142 142 6617 1 . ASP 143 143 6617 1 . THR 144 144 6617 1 . ASN 145 145 6617 1 . HIS 146 146 6617 1 . ILE 147 147 6617 1 . MET 148 148 6617 1 . ASP 149 149 6617 1 . LYS 150 150 6617 1 . ASP 151 151 6617 1 . TYR 152 152 6617 1 . PRO 153 153 6617 1 . ARG 154 154 6617 1 . LEU 155 155 6617 1 . ILE 156 156 6617 1 . GLU 157 157 6617 1 . GLU 158 158 6617 1 . ASP 159 159 6617 1 . PHE 160 160 6617 1 . PRO 161 161 6617 1 . GLY 162 162 6617 1 . ILE 163 163 6617 1 . GLY 164 164 6617 1 . ASP 165 165 6617 1 . LYS 166 166 6617 1 . VAL 167 167 6617 1 . ASP 168 168 6617 1 . ALA 169 169 6617 1 . VAL 170 170 6617 1 . TYR 171 171 6617 1 . GLU 172 172 6617 1 . LYS 173 173 6617 1 . ASN 174 174 6617 1 . GLY 175 175 6617 1 . TYR 176 176 6617 1 . ILE 177 177 6617 1 . TYR 178 178 6617 1 . PHE 179 179 6617 1 . PHE 180 180 6617 1 . ASN 181 181 6617 1 . GLY 182 182 6617 1 . PRO 183 183 6617 1 . ILE 184 184 6617 1 . GLN 185 185 6617 1 . PHE 186 186 6617 1 . GLU 187 187 6617 1 . TYR 188 188 6617 1 . SER 189 189 6617 1 . ILE 190 190 6617 1 . TRP 191 191 6617 1 . SER 192 192 6617 1 . ASN 193 193 6617 1 . ARG 194 194 6617 1 . ILE 195 195 6617 1 . VAL 196 196 6617 1 . ARG 197 197 6617 1 . VAL 198 198 6617 1 . MET 199 199 6617 1 . PRO 200 200 6617 1 . ALA 201 201 6617 1 . ASN 202 202 6617 1 . SER 203 203 6617 1 . ILE 204 204 6617 1 . LEU 205 205 6617 1 . TRP 206 206 6617 1 . CYS 207 207 6617 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 6617 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 6617 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 6617 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $MMP-13_HPLD . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6617 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 6617 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $MMP-13_HPLD . 'recombinant technology' . E.coli . . . . . . . . . . . . . . . . . . . . . . . . . . . 6617 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 6617 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 8 11:22:52 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 6617 CA [Ca++] SMILES CACTVS 3.341 6617 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 6617 CA [Ca+2] SMILES ACDLabs 10.04 6617 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 6617 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6617 CA InChI=1S/Ca/q+2 InChI InChI 1.03 6617 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 6617 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6617 CA 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 CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6617 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6617 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'matrix metalloproteinase MMP-13' '[U-13C; U-15N; U-50% 2H]' 1 . 1 $MMP-13_HPLD . . 0.7 . . mM . . . . 6617 1 2 BisTris . . . . . . . 20 . . mM . . . . 6617 1 3 Na2SO4 . . . . . . . 200 . . mM . . . . 6617 1 4 CaCl2 . . . . . . . 5 . . mM . . . . 6617 1 5 Arginine . . . . . . . 10 . . mM . . . . 6617 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6617 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; 20 mM BisTris 200 mM Na2SO4 5 mM CaCl2 10 mM Arginine ; 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' 0.2 0.01 M 6617 1 pH 6.8 0.2 pH 6617 1 temperature 298 . K 6617 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800MHz_spectrometer _NMR_spectrometer.Entry_ID 6617 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6617 _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 '1H15N HSQC' no 1 $1H15N_HSQC . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $800MHz_spectrometer . . . . . . . . . . . . . . . . 6617 1 2 HNCACB no 1 $1H15N_HSQC . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $800MHz_spectrometer . . . . . . . . . . . . . . . . 6617 1 3 HNCOCACB no 1 $1H15N_HSQC . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $800MHz_spectrometer . . . . . . . . . . . . . . . . 6617 1 4 HNCA no 1 $1H15N_HSQC . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $800MHz_spectrometer . . . . . . . . . . . . . . . . 6617 1 5 HN(CA)CO no 1 $1H15N_HSQC . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $800MHz_spectrometer . . . . . . . . . . . . . . . . 6617 1 6 HNCO no 1 $1H15N_HSQC . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $800MHz_spectrometer . . . . . . . . . . . . . . . . 6617 1 stop_ save_ save_1H15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H15N_HSQC _NMR_spec_expt.Entry_ID 6617 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 1H15N_HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $800MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6617 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6617 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6617 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6617 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6617 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H15N HSQC' 1 $sample_1 isotropic 6617 1 2 HNCACB 1 $sample_1 isotropic 6617 1 3 HNCOCACB 1 $sample_1 isotropic 6617 1 4 HNCA 1 $sample_1 isotropic 6617 1 5 HN(CA)CO 1 $sample_1 isotropic 6617 1 6 HNCO 1 $sample_1 isotropic 6617 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LEU C C 13 175.682 0.500 . 1 . . . . 1 LEU C . 6617 1 2 . 1 1 1 1 LEU CA C 13 54.646 0.500 . 1 . . . . 1 LEU CA . 6617 1 3 . 1 1 1 1 LEU CB C 13 41.428 0.500 . 1 . . . . 1 LEU CB . 6617 1 4 . 1 1 2 2 TYR H H 1 8.265 0.050 . 1 . . . . 2 TYR H . 6617 1 5 . 1 1 2 2 TYR C C 13 177.255 0.500 . 1 . . . . 2 TYR C . 6617 1 6 . 1 1 2 2 TYR CA C 13 56.948 0.500 . 1 . . . . 2 TYR CA . 6617 1 7 . 1 1 2 2 TYR CB C 13 38.382 0.500 . 1 . . . . 2 TYR CB . 6617 1 8 . 1 1 2 2 TYR N N 15 120.868 0.500 . 1 . . . . 2 TYR N . 6617 1 9 . 1 1 3 3 GLY H H 1 8.187 0.050 . 1 . . . . 3 GLY H . 6617 1 10 . 1 1 3 3 GLY CA C 13 43.916 0.500 . 1 . . . . 3 GLY CA . 6617 1 11 . 1 1 3 3 GLY N N 15 110.224 0.500 . 1 . . . . 3 GLY N . 6617 1 12 . 1 1 4 4 PRO C C 13 176.121 0.500 . 1 . . . . 4 PRO C . 6617 1 13 . 1 1 4 4 PRO CA C 13 63.135 0.500 . 1 . . . . 4 PRO CA . 6617 1 14 . 1 1 4 4 PRO CB C 13 30.995 0.500 . 1 . . . . 4 PRO CB . 6617 1 15 . 1 1 5 5 GLY H H 1 8.527 0.050 . 1 . . . . 5 GLY H . 6617 1 16 . 1 1 5 5 GLY C C 13 179.9 0.500 . 1 . . . . 5 GLY C . 6617 1 17 . 1 1 5 5 GLY CA C 13 44.872 0.500 . 1 . . . . 5 GLY CA . 6617 1 18 . 1 1 5 5 GLY N N 15 110.147 0.500 . 1 . . . . 5 GLY N . 6617 1 19 . 1 1 6 6 ASP H H 1 8.165 0.050 . 1 . . . . 6 ASP H . 6617 1 20 . 1 1 6 6 ASP C C 13 176.196 0.500 . 1 . . . . 6 ASP C . 6617 1 21 . 1 1 6 6 ASP CA C 13 54.885 0.500 . 1 . . . . 6 ASP CA . 6617 1 22 . 1 1 6 6 ASP CB C 13 40.78 0.500 . 1 . . . . 6 ASP CB . 6617 1 23 . 1 1 6 6 ASP N N 15 120.32 0.500 . 1 . . . . 6 ASP N . 6617 1 24 . 1 1 7 7 GLU H H 1 8.31 0.050 . 1 . . . . 7 GLU H . 6617 1 25 . 1 1 7 7 GLU C C 13 177.542 0.500 . 1 . . . . 7 GLU C . 6617 1 26 . 1 1 7 7 GLU CA C 13 55.904 0.500 . 1 . . . . 7 GLU CA . 6617 1 27 . 1 1 7 7 GLU CB C 13 29.489 0.500 . 1 . . . . 7 GLU CB . 6617 1 28 . 1 1 7 7 GLU N N 15 120.218 0.500 . 1 . . . . 7 GLU N . 6617 1 29 . 1 1 8 8 ASP H H 1 8.159 0.050 . 1 . . . . 8 ASP H . 6617 1 30 . 1 1 8 8 ASP CA C 13 51.636 0.500 . 1 . . . . 8 ASP CA . 6617 1 31 . 1 1 8 8 ASP CB C 13 40.71 0.500 . 1 . . . . 8 ASP CB . 6617 1 32 . 1 1 8 8 ASP N N 15 122.832 0.500 . 1 . . . . 8 ASP N . 6617 1 33 . 1 1 9 9 PRO C C 13 176.756 0.500 . 1 . . . . 9 PRO C . 6617 1 34 . 1 1 9 9 PRO CA C 13 62.851 0.500 . 1 . . . . 9 PRO CA . 6617 1 35 . 1 1 9 9 PRO CB C 13 31.349 0.500 . 1 . . . . 9 PRO CB . 6617 1 36 . 1 1 10 10 ASN H H 1 8.408 0.050 . 1 . . . . 10 ASN H . 6617 1 37 . 1 1 10 10 ASN CA C 13 52.018 0.500 . 1 . . . . 10 ASN CA . 6617 1 38 . 1 1 10 10 ASN CB C 13 38.37 0.500 . 1 . . . . 10 ASN CB . 6617 1 39 . 1 1 10 10 ASN N N 15 119.63 0.500 . 1 . . . . 10 ASN N . 6617 1 40 . 1 1 11 11 PRO C C 13 176.363 0.500 . 1 . . . . 11 PRO C . 6617 1 41 . 1 1 11 11 PRO CA C 13 63.031 0.500 . 1 . . . . 11 PRO CA . 6617 1 42 . 1 1 11 11 PRO CB C 13 31.109 0.500 . 1 . . . . 11 PRO CB . 6617 1 43 . 1 1 12 12 LYS H H 1 8.182 0.050 . 1 . . . . 12 LYS H . 6617 1 44 . 1 1 12 12 LYS C C 13 176.967 0.500 . 1 . . . . 12 LYS C . 6617 1 45 . 1 1 12 12 LYS CA C 13 55.792 0.500 . 1 . . . . 12 LYS CA . 6617 1 46 . 1 1 12 12 LYS CB C 13 31.769 0.500 . 1 . . . . 12 LYS CB . 6617 1 47 . 1 1 12 12 LYS N N 15 119.508 0.500 . 1 . . . . 12 LYS N . 6617 1 48 . 1 1 13 13 HIS H H 1 8.074 0.050 . 1 . . . . 13 HIS H . 6617 1 49 . 1 1 13 13 HIS CA C 13 53.203 0.500 . 1 . . . . 13 HIS CA . 6617 1 50 . 1 1 13 13 HIS CB C 13 29.069 0.500 . 1 . . . . 13 HIS CB . 6617 1 51 . 1 1 13 13 HIS N N 15 119.72 0.500 . 1 . . . . 13 HIS N . 6617 1 52 . 1 1 14 14 PRO C C 13 176.741 0.500 . 1 . . . . 14 PRO C . 6617 1 53 . 1 1 14 14 PRO CA C 13 62.611 0.500 . 1 . . . . 14 PRO CA . 6617 1 54 . 1 1 14 14 PRO CB C 13 31.349 0.500 . 1 . . . . 14 PRO CB . 6617 1 55 . 1 1 15 15 LYS H H 1 8.562 0.050 . 1 . . . . 15 LYS H . 6617 1 56 . 1 1 15 15 LYS C C 13 176.937 0.500 . 1 . . . . 15 LYS C . 6617 1 57 . 1 1 15 15 LYS CA C 13 55.725 0.500 . 1 . . . . 15 LYS CA . 6617 1 58 . 1 1 15 15 LYS CB C 13 31.89 0.500 . 1 . . . . 15 LYS CB . 6617 1 59 . 1 1 15 15 LYS N N 15 121.844 0.500 . 1 . . . . 15 LYS N . 6617 1 60 . 1 1 16 16 THR H H 1 8.023 0.050 . 1 . . . . 16 THR H . 6617 1 61 . 1 1 16 16 THR CA C 13 59.012 0.500 . 1 . . . . 16 THR CA . 6617 1 62 . 1 1 16 16 THR CB C 13 68.371 0.500 . 1 . . . . 16 THR CB . 6617 1 63 . 1 1 16 16 THR N N 15 117.542 0.500 . 1 . . . . 16 THR N . 6617 1 64 . 1 1 17 17 PRO CA C 13 62.611 0.500 . 1 . . . . 17 PRO CA . 6617 1 65 . 1 1 17 17 PRO CB C 13 31.229 0.500 . 1 . . . . 17 PRO CB . 6617 1 66 . 1 1 18 18 ASP H H 1 8.058 0.050 . 1 . . . . 18 ASP H . 6617 1 67 . 1 1 18 18 ASP CA C 13 50.681 0.500 . 1 . . . . 18 ASP CA . 6617 1 68 . 1 1 18 18 ASP CB C 13 39.69 0.500 . 1 . . . . 18 ASP CB . 6617 1 69 . 1 1 18 18 ASP N N 15 118.092 0.500 . 1 . . . . 18 ASP N . 6617 1 70 . 1 1 20 20 CYS CA C 13 59.012 0.500 . 1 . . . . 20 CYS CA . 6617 1 71 . 1 1 20 20 CYS N N 15 114.117 0.500 . 1 . . . . 20 CYS N . 6617 1 72 . 1 1 22 22 PRO C C 13 175.259 0.500 . 1 . . . . 22 PRO C . 6617 1 73 . 1 1 22 22 PRO CA C 13 63.931 0.500 . 1 . . . . 22 PRO CA . 6617 1 74 . 1 1 22 22 PRO CB C 13 31.229 0.500 . 1 . . . . 22 PRO CB . 6617 1 75 . 1 1 23 23 SER H H 1 8.683 0.050 . 1 . . . . 23 SER H . 6617 1 76 . 1 1 23 23 SER C C 13 179.749 0.500 . 1 . . . . 23 SER C . 6617 1 77 . 1 1 23 23 SER CA C 13 57.355 0.500 . 1 . . . . 23 SER CA . 6617 1 78 . 1 1 23 23 SER CB C 13 63.151 0.500 . 1 . . . . 23 SER CB . 6617 1 79 . 1 1 23 23 SER N N 15 114.107 0.500 . 1 . . . . 23 SER N . 6617 1 80 . 1 1 24 24 LEU H H 1 7.534 0.050 . 1 . . . . 24 LEU H . 6617 1 81 . 1 1 24 24 LEU C C 13 178.751 0.500 . 1 . . . . 24 LEU C . 6617 1 82 . 1 1 24 24 LEU CA C 13 56.719 0.500 . 1 . . . . 24 LEU CA . 6617 1 83 . 1 1 24 24 LEU CB C 13 41.97 0.500 . 1 . . . . 24 LEU CB . 6617 1 84 . 1 1 24 24 LEU N N 15 124.735 0.500 . 1 . . . . 24 LEU N . 6617 1 85 . 1 1 25 25 SER H H 1 7.67 0.050 . 1 . . . . 25 SER H . 6617 1 86 . 1 1 25 25 SER C C 13 179.492 0.500 . 1 . . . . 25 SER C . 6617 1 87 . 1 1 25 25 SER CA C 13 55.114 0.500 . 1 . . . . 25 SER CA . 6617 1 88 . 1 1 25 25 SER CB C 13 65.671 0.500 . 1 . . . . 25 SER CB . 6617 1 89 . 1 1 25 25 SER N N 15 118.321 0.500 . 1 . . . . 25 SER N . 6617 1 90 . 1 1 26 26 LEU H H 1 9.568 0.050 . 1 . . . . 26 LEU H . 6617 1 91 . 1 1 26 26 LEU C C 13 176.831 0.500 . 1 . . . . 26 LEU C . 6617 1 92 . 1 1 26 26 LEU CA C 13 53.891 0.500 . 1 . . . . 26 LEU CA . 6617 1 93 . 1 1 26 26 LEU CB C 13 44.01 0.500 . 1 . . . . 26 LEU CB . 6617 1 94 . 1 1 26 26 LEU N N 15 121.865 0.500 . 1 . . . . 26 LEU N . 6617 1 95 . 1 1 27 27 ASP H H 1 7.736 0.050 . 1 . . . . 27 ASP H . 6617 1 96 . 1 1 27 27 ASP C C 13 177.451 0.500 . 1 . . . . 27 ASP C . 6617 1 97 . 1 1 27 27 ASP CA C 13 55.42 0.500 . 1 . . . . 27 ASP CA . 6617 1 98 . 1 1 27 27 ASP CB C 13 40.53 0.500 . 1 . . . . 27 ASP CB . 6617 1 99 . 1 1 27 27 ASP N N 15 117.37 0.500 . 1 . . . . 27 ASP N . 6617 1 100 . 1 1 28 28 ALA H H 1 7.543 0.050 . 1 . . . . 28 ALA H . 6617 1 101 . 1 1 28 28 ALA C C 13 178.162 0.500 . 1 . . . . 28 ALA C . 6617 1 102 . 1 1 28 28 ALA CA C 13 51.598 0.500 . 1 . . . . 28 ALA CA . 6617 1 103 . 1 1 28 28 ALA CB C 13 21.329 0.500 . 1 . . . . 28 ALA CB . 6617 1 104 . 1 1 28 28 ALA N N 15 118.294 0.500 . 1 . . . . 28 ALA N . 6617 1 105 . 1 1 29 29 ILE H H 1 8.807 0.050 . 1 . . . . 29 ILE H . 6617 1 106 . 1 1 29 29 ILE C C 13 180.157 0.500 . 1 . . . . 29 ILE C . 6617 1 107 . 1 1 29 29 ILE CA C 13 60.006 0.500 . 1 . . . . 29 ILE CA . 6617 1 108 . 1 1 29 29 ILE CB C 13 42.15 0.500 . 1 . . . . 29 ILE CB . 6617 1 109 . 1 1 29 29 ILE N N 15 122.016 0.500 . 1 . . . . 29 ILE N . 6617 1 110 . 1 1 30 30 THR H H 1 8.775 0.050 . 1 . . . . 30 THR H . 6617 1 111 . 1 1 30 30 THR CA C 13 59.7 0.500 . 1 . . . . 30 THR CA . 6617 1 112 . 1 1 30 30 THR CB C 13 68.731 0.500 . 1 . . . . 30 THR CB . 6617 1 113 . 1 1 30 30 THR N N 15 118.439 0.500 . 1 . . . . 30 THR N . 6617 1 114 . 1 1 33 33 ARG CA C 13 54.273 0.500 . 1 . . . . 33 ARG CA . 6617 1 115 . 1 1 33 33 ARG N N 15 122.963 0.500 . 1 . . . . 33 ARG N . 6617 1 116 . 1 1 34 34 GLY CA C 13 45.177 0.500 . 1 . . . . 34 GLY CA . 6617 1 117 . 1 1 34 34 GLY N N 15 105.289 0.500 . 1 . . . . 34 GLY N . 6617 1 118 . 1 1 35 35 GLU CA C 13 54.732 0.500 . 1 . . . . 35 GLU CA . 6617 1 119 . 1 1 35 35 GLU N N 15 120.274 0.500 . 1 . . . . 35 GLU N . 6617 1 120 . 1 1 37 37 MET C C 13 179.749 0.500 . 1 . . . . 37 MET C . 6617 1 121 . 1 1 37 37 MET CA C 13 53.5 0.500 . 1 . . . . 37 MET CA . 6617 1 122 . 1 1 37 37 MET CB C 13 34.47 0.500 . 1 . . . . 37 MET CB . 6617 1 123 . 1 1 37 37 MET N N 15 125.587 0.500 . 1 . . . . 37 MET N . 6617 1 124 . 1 1 38 38 ILE H H 1 8.92 0.050 . 1 . . . . 38 ILE H . 6617 1 125 . 1 1 38 38 ILE C C 13 178.555 0.500 . 1 . . . . 38 ILE C . 6617 1 126 . 1 1 38 38 ILE CA C 13 59.551 0.500 . 1 . . . . 38 ILE CA . 6617 1 127 . 1 1 38 38 ILE CB C 13 40.29 0.500 . 1 . . . . 38 ILE CB . 6617 1 128 . 1 1 38 38 ILE N N 15 122.861 0.500 . 1 . . . . 38 ILE N . 6617 1 129 . 1 1 39 39 PHE H H 1 9.104 0.050 . 1 . . . . 39 PHE H . 6617 1 130 . 1 1 39 39 PHE C C 13 177.451 0.500 . 1 . . . . 39 PHE C . 6617 1 131 . 1 1 39 39 PHE CA C 13 58.344 0.500 . 1 . . . . 39 PHE CA . 6617 1 132 . 1 1 39 39 PHE CB C 13 39.93 0.500 . 1 . . . . 39 PHE CB . 6617 1 133 . 1 1 39 39 PHE N N 15 124.526 0.500 . 1 . . . . 39 PHE N . 6617 1 134 . 1 1 40 40 LYS H H 1 8.925 0.050 . 1 . . . . 40 LYS H . 6617 1 135 . 1 1 40 40 LYS C C 13 180.309 0.500 . 1 . . . . 40 LYS C . 6617 1 136 . 1 1 40 40 LYS CA C 13 55.19 0.500 . 1 . . . . 40 LYS CA . 6617 1 137 . 1 1 40 40 LYS CB C 13 34.53 0.500 . 1 . . . . 40 LYS CB . 6617 1 138 . 1 1 40 40 LYS N N 15 122.095 0.500 . 1 . . . . 40 LYS N . 6617 1 139 . 1 1 41 41 ASP H H 1 9.689 0.050 . 1 . . . . 41 ASP H . 6617 1 140 . 1 1 41 41 ASP C C 13 177.527 0.500 . 1 . . . . 41 ASP C . 6617 1 141 . 1 1 41 41 ASP CA C 13 55.878 0.500 . 1 . . . . 41 ASP CA . 6617 1 142 . 1 1 41 41 ASP CB C 13 39.63 0.500 . 1 . . . . 41 ASP CB . 6617 1 143 . 1 1 41 41 ASP N N 15 128.547 0.500 . 1 . . . . 41 ASP N . 6617 1 144 . 1 1 42 42 ARG H H 1 7.453 0.050 . 1 . . . . 42 ARG H . 6617 1 145 . 1 1 42 42 ARG C C 13 179.719 0.500 . 1 . . . . 42 ARG C . 6617 1 146 . 1 1 42 42 ARG CA C 13 56.108 0.500 . 1 . . . . 42 ARG CA . 6617 1 147 . 1 1 42 42 ARG CB C 13 29.069 0.500 . 1 . . . . 42 ARG CB . 6617 1 148 . 1 1 42 42 ARG N N 15 121.015 0.500 . 1 . . . . 42 ARG N . 6617 1 149 . 1 1 43 43 PHE H H 1 8.362 0.050 . 1 . . . . 43 PHE H . 6617 1 150 . 1 1 43 43 PHE C C 13 178.494 0.500 . 1 . . . . 43 PHE C . 6617 1 151 . 1 1 43 43 PHE CA C 13 56.566 0.500 . 1 . . . . 43 PHE CA . 6617 1 152 . 1 1 43 43 PHE CB C 13 43.11 0.500 . 1 . . . . 43 PHE CB . 6617 1 153 . 1 1 43 43 PHE N N 15 120.247 0.500 . 1 . . . . 43 PHE N . 6617 1 154 . 1 1 44 44 PHE H H 1 8.756 0.050 . 1 . . . . 44 PHE H . 6617 1 155 . 1 1 44 44 PHE C C 13 179.885 0.500 . 1 . . . . 44 PHE C . 6617 1 156 . 1 1 44 44 PHE CA C 13 56.337 0.500 . 1 . . . . 44 PHE CA . 6617 1 157 . 1 1 44 44 PHE CB C 13 40.77 0.500 . 1 . . . . 44 PHE CB . 6617 1 158 . 1 1 44 44 PHE N N 15 113.524 0.500 . 1 . . . . 44 PHE N . 6617 1 159 . 1 1 45 45 TRP H H 1 9.334 0.050 . 1 . . . . 45 TRP H . 6617 1 160 . 1 1 45 45 TRP CA C 13 56.872 0.500 . 1 . . . . 45 TRP CA . 6617 1 161 . 1 1 45 45 TRP CB C 13 31.109 0.500 . 1 . . . . 45 TRP CB . 6617 1 162 . 1 1 45 45 TRP N N 15 118.149 0.500 . 1 . . . . 45 TRP N . 6617 1 163 . 1 1 50 50 GLN CA C 13 56.827 0.500 . 1 . . . . 50 GLN CA . 6617 1 164 . 1 1 50 50 GLN N N 15 121.015 0.500 . 1 . . . . 50 GLN N . 6617 1 165 . 1 1 51 51 GLN H H 1 7.633 0.050 . 1 . . . . 51 GLN H . 6617 1 166 . 1 1 51 51 GLN C C 13 178.162 0.500 . 1 . . . . 51 GLN C . 6617 1 167 . 1 1 51 51 GLN CA C 13 54.732 0.500 . 1 . . . . 51 GLN CA . 6617 1 168 . 1 1 51 51 GLN CB C 13 27.25 0.500 . 1 . . . . 51 GLN CB . 6617 1 169 . 1 1 51 51 GLN N N 15 117.727 0.500 . 1 . . . . 51 GLN N . 6617 1 170 . 1 1 52 52 VAL H H 1 7.81 0.050 . 1 . . . . 52 VAL H . 6617 1 171 . 1 1 52 52 VAL C C 13 178.872 0.500 . 1 . . . . 52 VAL C . 6617 1 172 . 1 1 52 52 VAL CA C 13 61.535 0.500 . 1 . . . . 52 VAL CA . 6617 1 173 . 1 1 52 52 VAL CB C 13 29.849 0.500 . 1 . . . . 52 VAL CB . 6617 1 174 . 1 1 52 52 VAL N N 15 117.295 0.500 . 1 . . . . 52 VAL N . 6617 1 175 . 1 1 53 53 ASP H H 1 7.367 0.050 . 1 . . . . 53 ASP H . 6617 1 176 . 1 1 53 53 ASP C C 13 178.797 0.500 . 1 . . . . 53 ASP C . 6617 1 177 . 1 1 53 53 ASP CA C 13 52.744 0.500 . 1 . . . . 53 ASP CA . 6617 1 178 . 1 1 53 53 ASP CB C 13 42.39 0.500 . 1 . . . . 53 ASP CB . 6617 1 179 . 1 1 53 53 ASP N N 15 118.756 0.500 . 1 . . . . 53 ASP N . 6617 1 180 . 1 1 54 54 ALA H H 1 8.478 0.050 . 1 . . . . 54 ALA H . 6617 1 181 . 1 1 54 54 ALA C C 13 177.497 0.500 . 1 . . . . 54 ALA C . 6617 1 182 . 1 1 54 54 ALA CA C 13 51.216 0.500 . 1 . . . . 54 ALA CA . 6617 1 183 . 1 1 54 54 ALA CB C 13 19.829 0.500 . 1 . . . . 54 ALA CB . 6617 1 184 . 1 1 54 54 ALA N N 15 125.625 0.500 . 1 . . . . 54 ALA N . 6617 1 185 . 1 1 55 55 GLU H H 1 8.204 0.050 . 1 . . . . 55 GLU H . 6617 1 186 . 1 1 55 55 GLU C C 13 179.961 0.500 . 1 . . . . 55 GLU C . 6617 1 187 . 1 1 55 55 GLU CA C 13 55.443 0.500 . 1 . . . . 55 GLU CA . 6617 1 188 . 1 1 55 55 GLU CB C 13 31.95 0.500 . 1 . . . . 55 GLU CB . 6617 1 189 . 1 1 55 55 GLU N N 15 123.937 0.500 . 1 . . . . 55 GLU N . 6617 1 190 . 1 1 56 56 LEU H H 1 7.925 0.050 . 1 . . . . 56 LEU H . 6617 1 191 . 1 1 56 56 LEU C C 13 178.192 0.500 . 1 . . . . 56 LEU C . 6617 1 192 . 1 1 56 56 LEU CA C 13 54.35 0.500 . 1 . . . . 56 LEU CA . 6617 1 193 . 1 1 56 56 LEU CB C 13 42.87 0.500 . 1 . . . . 56 LEU CB . 6617 1 194 . 1 1 56 56 LEU N N 15 125.885 0.500 . 1 . . . . 56 LEU N . 6617 1 195 . 1 1 57 57 PHE H H 1 8.921 0.050 . 1 . . . . 57 PHE H . 6617 1 196 . 1 1 57 57 PHE C C 13 179.099 0.500 . 1 . . . . 57 PHE C . 6617 1 197 . 1 1 57 57 PHE CA C 13 56.108 0.500 . 1 . . . . 57 PHE CA . 6617 1 198 . 1 1 57 57 PHE CB C 13 42.93 0.500 . 1 . . . . 57 PHE CB . 6617 1 199 . 1 1 57 57 PHE N N 15 125.036 0.500 . 1 . . . . 57 PHE N . 6617 1 200 . 1 1 58 58 LEU H H 1 8.438 0.050 . 1 . . . . 58 LEU H . 6617 1 201 . 1 1 58 58 LEU CA C 13 53.662 0.500 . 1 . . . . 58 LEU CA . 6617 1 202 . 1 1 58 58 LEU CB C 13 42.57 0.500 . 1 . . . . 58 LEU CB . 6617 1 203 . 1 1 58 58 LEU N N 15 120.218 0.500 . 1 . . . . 58 LEU N . 6617 1 204 . 1 1 60 60 LYS CA C 13 57.483 0.500 . 1 . . . . 60 LYS CA . 6617 1 205 . 1 1 60 60 LYS N N 15 118.835 0.500 . 1 . . . . 60 LYS N . 6617 1 206 . 1 1 61 61 SER CA C 13 60.082 0.500 . 1 . . . . 61 SER CA . 6617 1 207 . 1 1 61 61 SER N N 15 112.902 0.500 . 1 . . . . 61 SER N . 6617 1 208 . 1 1 64 64 PRO C C 13 176.03 0.500 . 1 . . . . 64 PRO C . 6617 1 209 . 1 1 65 65 GLU H H 1 8.524 0.050 . 1 . . . . 65 GLU H . 6617 1 210 . 1 1 65 65 GLU C C 13 176.151 0.500 . 1 . . . . 65 GLU C . 6617 1 211 . 1 1 65 65 GLU CA C 13 56.108 0.500 . 1 . . . . 65 GLU CA . 6617 1 212 . 1 1 65 65 GLU CB C 13 28.769 0.500 . 1 . . . . 65 GLU CB . 6617 1 213 . 1 1 65 65 GLU N N 15 113.842 0.500 . 1 . . . . 65 GLU N . 6617 1 214 . 1 1 66 66 LEU H H 1 7.108 0.050 . 1 . . . . 66 LEU H . 6617 1 215 . 1 1 66 66 LEU CA C 13 52.439 0.500 . 1 . . . . 66 LEU CA . 6617 1 216 . 1 1 66 66 LEU CB C 13 38.79 0.500 . 1 . . . . 66 LEU CB . 6617 1 217 . 1 1 66 66 LEU N N 15 119.175 0.500 . 1 . . . . 66 LEU N . 6617 1 218 . 1 1 67 67 PRO C C 13 179.099 0.500 . 1 . . . . 67 PRO C . 6617 1 219 . 1 1 67 67 PRO CA C 13 61.411 0.500 . 1 . . . . 67 PRO CA . 6617 1 220 . 1 1 67 67 PRO CB C 13 31.349 0.500 . 1 . . . . 67 PRO CB . 6617 1 221 . 1 1 68 68 ASN H H 1 8.177 0.050 . 1 . . . . 68 ASN H . 6617 1 222 . 1 1 68 68 ASN C C 13 179.356 0.500 . 1 . . . . 68 ASN C . 6617 1 223 . 1 1 68 68 ASN CA C 13 54.388 0.500 . 1 . . . . 68 ASN CA . 6617 1 224 . 1 1 68 68 ASN CB C 13 38.07 0.500 . 1 . . . . 68 ASN CB . 6617 1 225 . 1 1 68 68 ASN N N 15 113.353 0.500 . 1 . . . . 68 ASN N . 6617 1 226 . 1 1 69 69 ARG H H 1 7.143 0.050 . 1 . . . . 69 ARG H . 6617 1 227 . 1 1 69 69 ARG C C 13 180.777 0.500 . 1 . . . . 69 ARG C . 6617 1 228 . 1 1 69 69 ARG CA C 13 54.579 0.500 . 1 . . . . 69 ARG CA . 6617 1 229 . 1 1 69 69 ARG CB C 13 31.95 0.500 . 1 . . . . 69 ARG CB . 6617 1 230 . 1 1 69 69 ARG N N 15 116.856 0.500 . 1 . . . . 69 ARG N . 6617 1 231 . 1 1 70 70 ILE H H 1 9.566 0.050 . 1 . . . . 70 ILE H . 6617 1 232 . 1 1 70 70 ILE C C 13 176.846 0.500 . 1 . . . . 70 ILE C . 6617 1 233 . 1 1 70 70 ILE CA C 13 58.63 0.500 . 1 . . . . 70 ILE CA . 6617 1 234 . 1 1 70 70 ILE CB C 13 38.01 0.500 . 1 . . . . 70 ILE CB . 6617 1 235 . 1 1 70 70 ILE N N 15 122.077 0.500 . 1 . . . . 70 ILE N . 6617 1 236 . 1 1 71 71 ASP H H 1 8.831 0.050 . 1 . . . . 71 ASP H . 6617 1 237 . 1 1 71 71 ASP C C 13 177.497 0.500 . 1 . . . . 71 ASP C . 6617 1 238 . 1 1 71 71 ASP CA C 13 55.573 0.500 . 1 . . . . 71 ASP CA . 6617 1 239 . 1 1 71 71 ASP CB C 13 41.07 0.500 . 1 . . . . 71 ASP CB . 6617 1 240 . 1 1 71 71 ASP N N 15 123.968 0.500 . 1 . . . . 71 ASP N . 6617 1 241 . 1 1 72 72 ALA H H 1 7.538 0.050 . 1 . . . . 72 ALA H . 6617 1 242 . 1 1 72 72 ALA C C 13 178.797 0.500 . 1 . . . . 72 ALA C . 6617 1 243 . 1 1 72 72 ALA CA C 13 51.75 0.500 . 1 . . . . 72 ALA CA . 6617 1 244 . 1 1 72 72 ALA CB C 13 21.689 0.500 . 1 . . . . 72 ALA CB . 6617 1 245 . 1 1 72 72 ALA N N 15 118.358 0.500 . 1 . . . . 72 ALA N . 6617 1 246 . 1 1 73 73 ALA H H 1 8.528 0.050 . 1 . . . . 73 ALA H . 6617 1 247 . 1 1 73 73 ALA C C 13 179.054 0.500 . 1 . . . . 73 ALA C . 6617 1 248 . 1 1 73 73 ALA CA C 13 51.552 0.500 . 1 . . . . 73 ALA CA . 6617 1 249 . 1 1 73 73 ALA CB C 13 22.589 0.500 . 1 . . . . 73 ALA CB . 6617 1 250 . 1 1 73 73 ALA N N 15 121.811 0.500 . 1 . . . . 73 ALA N . 6617 1 251 . 1 1 74 74 TYR H H 1 8.889 0.050 . 1 . . . . 74 TYR H . 6617 1 252 . 1 1 74 74 TYR CA C 13 57.355 0.500 . 1 . . . . 74 TYR CA . 6617 1 253 . 1 1 74 74 TYR CB C 13 39.27 0.500 . 1 . . . . 74 TYR CB . 6617 1 254 . 1 1 74 74 TYR N N 15 113.576 0.500 . 1 . . . . 74 TYR N . 6617 1 255 . 1 1 80 80 ASP CA C 13 54.19 0.500 . 1 . . . . 80 ASP CA . 6617 1 256 . 1 1 80 80 ASP N N 15 126.574 0.500 . 1 . . . . 80 ASP N . 6617 1 257 . 1 1 81 81 LEU CA C 13 53.585 0.500 . 1 . . . . 81 LEU CA . 6617 1 258 . 1 1 81 81 LEU N N 15 128.565 0.500 . 1 . . . . 81 LEU N . 6617 1 259 . 1 1 83 83 PHE C C 13 179.129 0.500 . 1 . . . . 83 PHE C . 6617 1 260 . 1 1 83 83 PHE CA C 13 57.157 0.500 . 1 . . . . 83 PHE CA . 6617 1 261 . 1 1 83 83 PHE N N 15 120.218 0.500 . 1 . . . . 83 PHE N . 6617 1 262 . 1 1 84 84 ILE H H 1 8.884 0.050 . 1 . . . . 84 ILE H . 6617 1 263 . 1 1 84 84 ILE C C 13 178.903 0.500 . 1 . . . . 84 ILE C . 6617 1 264 . 1 1 84 84 ILE CA C 13 57.355 0.500 . 1 . . . . 84 ILE CA . 6617 1 265 . 1 1 84 84 ILE CB C 13 39.63 0.500 . 1 . . . . 84 ILE CB . 6617 1 266 . 1 1 84 84 ILE N N 15 113.82 0.500 . 1 . . . . 84 ILE N . 6617 1 267 . 1 1 85 85 PHE H H 1 8.587 0.050 . 1 . . . . 85 PHE H . 6617 1 268 . 1 1 85 85 PHE CA C 13 57.025 0.500 . 1 . . . . 85 PHE CA . 6617 1 269 . 1 1 85 85 PHE CB C 13 41.25 0.500 . 1 . . . . 85 PHE CB . 6617 1 270 . 1 1 85 85 PHE N N 15 124.136 0.500 . 1 . . . . 85 PHE N . 6617 1 271 . 1 1 86 86 ARG H H 1 9.077 0.050 . 1 . . . . 86 ARG H . 6617 1 272 . 1 1 86 86 ARG CA C 13 56.031 0.500 . 1 . . . . 86 ARG CA . 6617 1 273 . 1 1 86 86 ARG CB C 13 31.349 0.500 . 1 . . . . 86 ARG CB . 6617 1 274 . 1 1 86 86 ARG N N 15 120.097 0.500 . 1 . . . . 86 ARG N . 6617 1 275 . 1 1 87 87 GLY H H 1 9.792 0.050 . 1 . . . . 87 GLY H . 6617 1 276 . 1 1 87 87 GLY C C 13 178.706 0.500 . 1 . . . . 87 GLY C . 6617 1 277 . 1 1 87 87 GLY CA C 13 46.477 0.500 . 1 . . . . 87 GLY CA . 6617 1 278 . 1 1 87 87 GLY N N 15 121.082 0.500 . 1 . . . . 87 GLY N . 6617 1 279 . 1 1 88 88 ARG H H 1 8.803 0.050 . 1 . . . . 88 ARG H . 6617 1 280 . 1 1 88 88 ARG C C 13 178.132 0.500 . 1 . . . . 88 ARG C . 6617 1 281 . 1 1 88 88 ARG CA C 13 55.772 0.500 . 1 . . . . 88 ARG CA . 6617 1 282 . 1 1 88 88 ARG CB C 13 28.469 0.500 . 1 . . . . 88 ARG CB . 6617 1 283 . 1 1 88 88 ARG N N 15 122.848 0.500 . 1 . . . . 88 ARG N . 6617 1 284 . 1 1 89 89 LYS H H 1 7.961 0.050 . 1 . . . . 89 LYS H . 6617 1 285 . 1 1 89 89 LYS C C 13 179.402 0.500 . 1 . . . . 89 LYS C . 6617 1 286 . 1 1 89 89 LYS CA C 13 54.52 0.500 . 1 . . . . 89 LYS CA . 6617 1 287 . 1 1 89 89 LYS CB C 13 36.33 0.500 . 1 . . . . 89 LYS CB . 6617 1 288 . 1 1 89 89 LYS N N 15 120.483 0.500 . 1 . . . . 89 LYS N . 6617 1 289 . 1 1 90 90 PHE H H 1 8.496 0.050 . 1 . . . . 90 PHE H . 6617 1 290 . 1 1 90 90 PHE C C 13 181.08 0.500 . 1 . . . . 90 PHE C . 6617 1 291 . 1 1 90 90 PHE CA C 13 54.732 0.500 . 1 . . . . 90 PHE CA . 6617 1 292 . 1 1 90 90 PHE CB C 13 41.43 0.500 . 1 . . . . 90 PHE CB . 6617 1 293 . 1 1 90 90 PHE N N 15 113.82 0.500 . 1 . . . . 90 PHE N . 6617 1 294 . 1 1 91 91 TRP H H 1 9.419 0.050 . 1 . . . . 91 TRP H . 6617 1 295 . 1 1 91 91 TRP CA C 13 58.095 0.500 . 1 . . . . 91 TRP CA . 6617 1 296 . 1 1 91 91 TRP N N 15 120.218 0.500 . 1 . . . . 91 TRP N . 6617 1 297 . 1 1 93 93 LEU CA C 13 53.432 0.500 . 1 . . . . 93 LEU CA . 6617 1 298 . 1 1 93 93 LEU N N 15 121.488 0.500 . 1 . . . . 93 LEU N . 6617 1 299 . 1 1 96 96 TYR C C 13 178.358 0.500 . 1 . . . . 96 TYR C . 6617 1 300 . 1 1 97 97 ASP H H 1 7.968 0.050 . 1 . . . . 97 ASP H . 6617 1 301 . 1 1 97 97 ASP C C 13 178.585 0.500 . 1 . . . . 97 ASP C . 6617 1 302 . 1 1 97 97 ASP CA C 13 53.597 0.500 . 1 . . . . 97 ASP CA . 6617 1 303 . 1 1 97 97 ASP CB C 13 42.45 0.500 . 1 . . . . 97 ASP CB . 6617 1 304 . 1 1 97 97 ASP N N 15 119.421 0.500 . 1 . . . . 97 ASP N . 6617 1 305 . 1 1 98 98 ILE H H 1 8.683 0.050 . 1 . . . . 98 ILE H . 6617 1 306 . 1 1 98 98 ILE C C 13 176.332 0.500 . 1 . . . . 98 ILE C . 6617 1 307 . 1 1 98 98 ILE CA C 13 60.847 0.500 . 1 . . . . 98 ILE CA . 6617 1 308 . 1 1 98 98 ILE CB C 13 37.11 0.500 . 1 . . . . 98 ILE CB . 6617 1 309 . 1 1 98 98 ILE N N 15 123.41 0.500 . 1 . . . . 98 ILE N . 6617 1 310 . 1 1 99 99 LEU H H 1 8.092 0.050 . 1 . . . . 99 LEU H . 6617 1 311 . 1 1 99 99 LEU C C 13 176.181 0.500 . 1 . . . . 99 LEU C . 6617 1 312 . 1 1 99 99 LEU CA C 13 55.725 0.500 . 1 . . . . 99 LEU CA . 6617 1 313 . 1 1 99 99 LEU CB C 13 41.97 0.500 . 1 . . . . 99 LEU CB . 6617 1 314 . 1 1 99 99 LEU N N 15 130.334 0.500 . 1 . . . . 99 LEU N . 6617 1 315 . 1 1 100 100 GLU H H 1 8.319 0.050 . 1 . . . . 100 GLU H . 6617 1 316 . 1 1 100 100 GLU C C 13 176.045 0.500 . 1 . . . . 100 GLU C . 6617 1 317 . 1 1 100 100 GLU CA C 13 56.948 0.500 . 1 . . . . 100 GLU CA . 6617 1 318 . 1 1 100 100 GLU CB C 13 28.889 0.500 . 1 . . . . 100 GLU CB . 6617 1 319 . 1 1 100 100 GLU N N 15 120.564 0.500 . 1 . . . . 100 GLU N . 6617 1 320 . 1 1 101 101 GLY H H 1 8.681 0.050 . 1 . . . . 101 GLY H . 6617 1 321 . 1 1 101 101 GLY C C 13 180.596 0.500 . 1 . . . . 101 GLY C . 6617 1 322 . 1 1 101 101 GLY CA C 13 44.336 0.500 . 1 . . . . 101 GLY CA . 6617 1 323 . 1 1 101 101 GLY N N 15 111.065 0.500 . 1 . . . . 101 GLY N . 6617 1 324 . 1 1 102 102 TYR H H 1 7.354 0.050 . 1 . . . . 102 TYR H . 6617 1 325 . 1 1 102 102 TYR CA C 13 56.26 0.500 . 1 . . . . 102 TYR CA . 6617 1 326 . 1 1 102 102 TYR CB C 13 37.53 0.500 . 1 . . . . 102 TYR CB . 6617 1 327 . 1 1 102 102 TYR N N 15 116.693 0.500 . 1 . . . . 102 TYR N . 6617 1 328 . 1 1 103 103 PRO C C 13 178.086 0.500 . 1 . . . . 103 PRO C . 6617 1 329 . 1 1 103 103 PRO CA C 13 61.051 0.500 . 1 . . . . 103 PRO CA . 6617 1 330 . 1 1 103 103 PRO CB C 13 32.97 0.500 . 1 . . . . 103 PRO CB . 6617 1 331 . 1 1 104 104 LYS H H 1 7.905 0.050 . 1 . . . . 104 LYS H . 6617 1 332 . 1 1 104 104 LYS C C 13 178.933 0.500 . 1 . . . . 104 LYS C . 6617 1 333 . 1 1 104 104 LYS CA C 13 53.86 0.500 . 1 . . . . 104 LYS CA . 6617 1 334 . 1 1 104 104 LYS CB C 13 35.79 0.500 . 1 . . . . 104 LYS CB . 6617 1 335 . 1 1 104 104 LYS N N 15 120.261 0.500 . 1 . . . . 104 LYS N . 6617 1 336 . 1 1 105 105 LYS H H 1 8.382 0.050 . 1 . . . . 105 LYS H . 6617 1 337 . 1 1 105 105 LYS C C 13 172.87 0.500 . 1 . . . . 105 LYS C . 6617 1 338 . 1 1 105 105 LYS CA C 13 54.12 0.500 . 1 . . . . 105 LYS CA . 6617 1 339 . 1 1 105 105 LYS CB C 13 32.79 0.500 . 1 . . . . 105 LYS CB . 6617 1 340 . 1 1 105 105 LYS N N 15 117.489 0.500 . 1 . . . . 105 LYS N . 6617 1 341 . 1 1 106 106 ILE H H 1 8.682 0.050 . 1 . . . . 106 ILE H . 6617 1 342 . 1 1 106 106 ILE C C 13 176.166 0.500 . 1 . . . . 106 ILE C . 6617 1 343 . 1 1 106 106 ILE CA C 13 64.674 0.500 . 1 . . . . 106 ILE CA . 6617 1 344 . 1 1 106 106 ILE CB C 13 36.45 0.500 . 1 . . . . 106 ILE CB . 6617 1 345 . 1 1 106 106 ILE N N 15 114.904 0.500 . 1 . . . . 106 ILE N . 6617 1 346 . 1 1 107 107 SER H H 1 7.572 0.050 . 1 . . . . 107 SER H . 6617 1 347 . 1 1 107 107 SER C C 13 174.896 0.500 . 1 . . . . 107 SER C . 6617 1 348 . 1 1 107 107 SER CA C 13 59.624 0.500 . 1 . . . . 107 SER CA . 6617 1 349 . 1 1 107 107 SER CB C 13 62.011 0.500 . 1 . . . . 107 SER CB . 6617 1 350 . 1 1 107 107 SER N N 15 116.141 0.500 . 1 . . . . 107 SER N . 6617 1 351 . 1 1 108 108 GLU H H 1 8.466 0.050 . 1 . . . . 108 GLU H . 6617 1 352 . 1 1 108 108 GLU C C 13 175.471 0.500 . 1 . . . . 108 GLU C . 6617 1 353 . 1 1 108 108 GLU CA C 13 58.706 0.500 . 1 . . . . 108 GLU CA . 6617 1 354 . 1 1 108 108 GLU CB C 13 28.529 0.500 . 1 . . . . 108 GLU CB . 6617 1 355 . 1 1 108 108 GLU N N 15 123.415 0.500 . 1 . . . . 108 GLU N . 6617 1 356 . 1 1 109 109 LEU H H 1 7.28 0.050 . 1 . . . . 109 LEU H . 6617 1 357 . 1 1 109 109 LEU C C 13 178.328 0.500 . 1 . . . . 109 LEU C . 6617 1 358 . 1 1 109 109 LEU CA C 13 54.044 0.500 . 1 . . . . 109 LEU CA . 6617 1 359 . 1 1 109 109 LEU CB C 13 40.29 0.500 . 1 . . . . 109 LEU CB . 6617 1 360 . 1 1 109 109 LEU N N 15 117.099 0.500 . 1 . . . . 109 LEU N . 6617 1 361 . 1 1 110 110 GLY H H 1 7.429 0.050 . 1 . . . . 110 GLY H . 6617 1 362 . 1 1 110 110 GLY C C 13 178.555 0.500 . 1 . . . . 110 GLY C . 6617 1 363 . 1 1 110 110 GLY CA C 13 44.183 0.500 . 1 . . . . 110 GLY CA . 6617 1 364 . 1 1 110 110 GLY N N 15 101.156 0.500 . 1 . . . . 110 GLY N . 6617 1 365 . 1 1 111 111 LEU H H 1 6.199 0.050 . 1 . . . . 111 LEU H . 6617 1 366 . 1 1 111 111 LEU CA C 13 51.216 0.500 . 1 . . . . 111 LEU CA . 6617 1 367 . 1 1 111 111 LEU CB C 13 39.75 0.500 . 1 . . . . 111 LEU CB . 6617 1 368 . 1 1 111 111 LEU N N 15 120.251 0.500 . 1 . . . . 111 LEU N . 6617 1 369 . 1 1 112 112 PRO C C 13 175.622 0.500 . 1 . . . . 112 PRO C . 6617 1 370 . 1 1 112 112 PRO CA C 13 62.011 0.500 . 1 . . . . 112 PRO CA . 6617 1 371 . 1 1 112 112 PRO CB C 13 32.01 0.500 . 1 . . . . 112 PRO CB . 6617 1 372 . 1 1 113 113 LYS H H 1 8.626 0.050 . 1 . . . . 113 LYS H . 6617 1 373 . 1 1 113 113 LYS C C 13 176.453 0.500 . 1 . . . . 113 LYS C . 6617 1 374 . 1 1 113 113 LYS CA C 13 58.324 0.500 . 1 . . . . 113 LYS CA . 6617 1 375 . 1 1 113 113 LYS CB C 13 31.409 0.500 . 1 . . . . 113 LYS CB . 6617 1 376 . 1 1 113 113 LYS N N 15 120.696 0.500 . 1 . . . . 113 LYS N . 6617 1 377 . 1 1 114 114 GLU H H 1 8.673 0.050 . 1 . . . . 114 GLU H . 6617 1 378 . 1 1 114 114 GLU C C 13 176.347 0.500 . 1 . . . . 114 GLU C . 6617 1 379 . 1 1 114 114 GLU CA C 13 58.019 0.500 . 1 . . . . 114 GLU CA . 6617 1 380 . 1 1 114 114 GLU CB C 13 27.929 0.500 . 1 . . . . 114 GLU CB . 6617 1 381 . 1 1 114 114 GLU N N 15 114.91 0.500 . 1 . . . . 114 GLU N . 6617 1 382 . 1 1 115 115 VAL H H 1 7.289 0.050 . 1 . . . . 115 VAL H . 6617 1 383 . 1 1 115 115 VAL C C 13 178.51 0.500 . 1 . . . . 115 VAL C . 6617 1 384 . 1 1 115 115 VAL CA C 13 62.987 0.500 . 1 . . . . 115 VAL CA . 6617 1 385 . 1 1 115 115 VAL CB C 13 29.969 0.500 . 1 . . . . 115 VAL CB . 6617 1 386 . 1 1 115 115 VAL N N 15 121.082 0.500 . 1 . . . . 115 VAL N . 6617 1 387 . 1 1 116 116 LYS H H 1 8.6 0.050 . 1 . . . . 116 LYS H . 6617 1 388 . 1 1 116 116 LYS C C 13 178.268 0.500 . 1 . . . . 116 LYS C . 6617 1 389 . 1 1 116 116 LYS CA C 13 55.955 0.500 . 1 . . . . 116 LYS CA . 6617 1 390 . 1 1 116 116 LYS CB C 13 32.43 0.500 . 1 . . . . 116 LYS CB . 6617 1 391 . 1 1 116 116 LYS N N 15 126.071 0.500 . 1 . . . . 116 LYS N . 6617 1 392 . 1 1 117 117 LYS H H 1 7.068 0.050 . 1 . . . . 117 LYS H . 6617 1 393 . 1 1 117 117 LYS CA C 13 54.426 0.500 . 1 . . . . 117 LYS CA . 6617 1 394 . 1 1 117 117 LYS CB C 13 33.27 0.500 . 1 . . . . 117 LYS CB . 6617 1 395 . 1 1 117 117 LYS N N 15 112.317 0.500 . 1 . . . . 117 LYS N . 6617 1 396 . 1 1 119 119 SER H H 1 9.302 0.050 . 1 . . . . 119 SER H . 6617 1 397 . 1 1 119 119 SER C C 13 178.963 0.500 . 1 . . . . 119 SER C . 6617 1 398 . 1 1 119 119 SER CA C 13 58.859 0.500 . 1 . . . . 119 SER CA . 6617 1 399 . 1 1 119 119 SER CB C 13 65.671 0.500 . 1 . . . . 119 SER CB . 6617 1 400 . 1 1 119 119 SER N N 15 118.848 0.500 . 1 . . . . 119 SER N . 6617 1 401 . 1 1 120 120 ALA H H 1 7.614 0.050 . 1 . . . . 120 ALA H . 6617 1 402 . 1 1 120 120 ALA C C 13 178.887 0.500 . 1 . . . . 120 ALA C . 6617 1 403 . 1 1 120 120 ALA CA C 13 52.133 0.500 . 1 . . . . 120 ALA CA . 6617 1 404 . 1 1 120 120 ALA CB C 13 21.569 0.500 . 1 . . . . 120 ALA CB . 6617 1 405 . 1 1 120 120 ALA N N 15 122.716 0.500 . 1 . . . . 120 ALA N . 6617 1 406 . 1 1 121 121 ALA H H 1 8.805 0.050 . 1 . . . . 121 ALA H . 6617 1 407 . 1 1 121 121 ALA C C 13 179.795 0.500 . 1 . . . . 121 ALA C . 6617 1 408 . 1 1 121 121 ALA CA C 13 51.674 0.500 . 1 . . . . 121 ALA CA . 6617 1 409 . 1 1 121 121 ALA CB C 13 23.789 0.500 . 1 . . . . 121 ALA CB . 6617 1 410 . 1 1 121 121 ALA N N 15 123.937 0.500 . 1 . . . . 121 ALA N . 6617 1 411 . 1 1 122 122 VAL H H 1 8.259 0.050 . 1 . . . . 122 VAL H . 6617 1 412 . 1 1 122 122 VAL CA C 13 59.929 0.500 . 1 . . . . 122 VAL CA . 6617 1 413 . 1 1 122 122 VAL CB C 13 32.61 0.500 . 1 . . . . 122 VAL CB . 6617 1 414 . 1 1 122 122 VAL N N 15 114.396 0.500 . 1 . . . . 122 VAL N . 6617 1 415 . 1 1 123 123 HIS C C 13 180.868 0.500 . 1 . . . . 123 HIS C . 6617 1 416 . 1 1 124 124 PHE H H 1 8.195 0.050 . 1 . . . . 124 PHE H . 6617 1 417 . 1 1 124 124 PHE C C 13 177.905 0.500 . 1 . . . . 124 PHE C . 6617 1 418 . 1 1 124 124 PHE CA C 13 54.732 0.500 . 1 . . . . 124 PHE CA . 6617 1 419 . 1 1 124 124 PHE CB C 13 38.61 0.500 . 1 . . . . 124 PHE CB . 6617 1 420 . 1 1 124 124 PHE N N 15 124.735 0.500 . 1 . . . . 124 PHE N . 6617 1 421 . 1 1 125 125 GLU H H 1 8.96 0.050 . 1 . . . . 125 GLU H . 6617 1 422 . 1 1 125 125 GLU C C 13 175.153 0.500 . 1 . . . . 125 GLU C . 6617 1 423 . 1 1 125 125 GLU CA C 13 57.942 0.500 . 1 . . . . 125 GLU CA . 6617 1 424 . 1 1 125 125 GLU CB C 13 29.369 0.500 . 1 . . . . 125 GLU CB . 6617 1 425 . 1 1 125 125 GLU N N 15 124.694 0.500 . 1 . . . . 125 GLU N . 6617 1 426 . 1 1 126 126 ASP H H 1 8.929 0.050 . 1 . . . . 126 ASP H . 6617 1 427 . 1 1 126 126 ASP C C 13 175.697 0.500 . 1 . . . . 126 ASP C . 6617 1 428 . 1 1 126 126 ASP CA C 13 56.108 0.500 . 1 . . . . 126 ASP CA . 6617 1 429 . 1 1 126 126 ASP CB C 13 39.21 0.500 . 1 . . . . 126 ASP CB . 6617 1 430 . 1 1 126 126 ASP N N 15 115.967 0.500 . 1 . . . . 126 ASP N . 6617 1 431 . 1 1 127 127 THR H H 1 7.204 0.050 . 1 . . . . 127 THR H . 6617 1 432 . 1 1 127 127 THR C C 13 176.756 0.500 . 1 . . . . 127 THR C . 6617 1 433 . 1 1 127 127 THR CA C 13 60.464 0.500 . 1 . . . . 127 THR CA . 6617 1 434 . 1 1 127 127 THR CB C 13 69.511 0.500 . 1 . . . . 127 THR CB . 6617 1 435 . 1 1 127 127 THR N N 15 106.013 0.500 . 1 . . . . 127 THR N . 6617 1 436 . 1 1 128 128 GLY H H 1 8.039 0.050 . 1 . . . . 128 GLY H . 6617 1 437 . 1 1 128 128 GLY C C 13 176.363 0.500 . 1 . . . . 128 GLY C . 6617 1 438 . 1 1 128 128 GLY CA C 13 46.4 0.500 . 1 . . . . 128 GLY CA . 6617 1 439 . 1 1 128 128 GLY N N 15 111.952 0.500 . 1 . . . . 128 GLY N . 6617 1 440 . 1 1 129 129 LYS H H 1 7.112 0.050 . 1 . . . . 129 LYS H . 6617 1 441 . 1 1 129 129 LYS C C 13 178.343 0.500 . 1 . . . . 129 LYS C . 6617 1 442 . 1 1 129 129 LYS CA C 13 52.476 0.500 . 1 . . . . 129 LYS CA . 6617 1 443 . 1 1 129 129 LYS CB C 13 34.05 0.500 . 1 . . . . 129 LYS CB . 6617 1 444 . 1 1 129 129 LYS N N 15 115.701 0.500 . 1 . . . . 129 LYS N . 6617 1 445 . 1 1 130 130 THR H H 1 9.406 0.050 . 1 . . . . 130 THR H . 6617 1 446 . 1 1 130 130 THR C C 13 179.598 0.500 . 1 . . . . 130 THR C . 6617 1 447 . 1 1 130 130 THR CA C 13 60.541 0.500 . 1 . . . . 130 THR CA . 6617 1 448 . 1 1 130 130 THR CB C 13 70.531 0.500 . 1 . . . . 130 THR CB . 6617 1 449 . 1 1 130 130 THR N N 15 118.98 0.500 . 1 . . . . 130 THR N . 6617 1 450 . 1 1 131 131 LEU H H 1 9.119 0.050 . 1 . . . . 131 LEU H . 6617 1 451 . 1 1 131 131 LEU C C 13 178.857 0.500 . 1 . . . . 131 LEU C . 6617 1 452 . 1 1 131 131 LEU CA C 13 53.05 0.500 . 1 . . . . 131 LEU CA . 6617 1 453 . 1 1 131 131 LEU CB C 13 41.97 0.500 . 1 . . . . 131 LEU CB . 6617 1 454 . 1 1 131 131 LEU N N 15 125.364 0.500 . 1 . . . . 131 LEU N . 6617 1 455 . 1 1 132 132 LEU H H 1 8.446 0.050 . 1 . . . . 132 LEU H . 6617 1 456 . 1 1 132 132 LEU CA C 13 52.974 0.500 . 1 . . . . 132 LEU CA . 6617 1 457 . 1 1 132 132 LEU N N 15 121.015 0.500 . 1 . . . . 132 LEU N . 6617 1 458 . 1 1 134 134 SER C C 13 177.814 0.500 . 1 . . . . 134 SER C . 6617 1 459 . 1 1 135 135 GLY H H 1 9.684 0.050 . 1 . . . . 135 GLY H . 6617 1 460 . 1 1 135 135 GLY C C 13 179.598 0.500 . 1 . . . . 135 GLY C . 6617 1 461 . 1 1 135 135 GLY CA C 13 46.935 0.500 . 1 . . . . 135 GLY CA . 6617 1 462 . 1 1 135 135 GLY N N 15 121.809 0.500 . 1 . . . . 135 GLY N . 6617 1 463 . 1 1 136 136 ASN H H 1 8.356 0.050 . 1 . . . . 136 ASN H . 6617 1 464 . 1 1 136 136 ASN CA C 13 51.75 0.500 . 1 . . . . 136 ASN CA . 6617 1 465 . 1 1 136 136 ASN CB C 13 37.71 0.500 . 1 . . . . 136 ASN CB . 6617 1 466 . 1 1 136 136 ASN N N 15 123.689 0.500 . 1 . . . . 136 ASN N . 6617 1 467 . 1 1 137 137 GLN CA C 13 54.885 0.500 . 1 . . . . 137 GLN CA . 6617 1 468 . 1 1 137 137 GLN N N 15 118.862 0.500 . 1 . . . . 137 GLN N . 6617 1 469 . 1 1 139 139 TRP CA C 13 56.184 0.500 . 1 . . . . 139 TRP CA . 6617 1 470 . 1 1 139 139 TRP N N 15 121.811 0.500 . 1 . . . . 139 TRP N . 6617 1 471 . 1 1 141 141 TYR CA C 13 56.49 0.500 . 1 . . . . 141 TYR CA . 6617 1 472 . 1 1 141 141 TYR N N 15 129.608 0.500 . 1 . . . . 141 TYR N . 6617 1 473 . 1 1 142 142 ASP CA C 13 52.592 0.500 . 1 . . . . 142 ASP CA . 6617 1 474 . 1 1 142 142 ASP N N 15 126.853 0.500 . 1 . . . . 142 ASP N . 6617 1 475 . 1 1 143 143 ASP N N 15 125.643 0.500 . 1 . . . . 143 ASP N . 6617 1 476 . 1 1 144 144 THR CA C 13 65.433 0.500 . 1 . . . . 144 THR CA . 6617 1 477 . 1 1 144 144 THR N N 15 109.591 0.500 . 1 . . . . 144 THR N . 6617 1 478 . 1 1 145 145 ASN CA C 13 52.974 0.500 . 1 . . . . 145 ASN CA . 6617 1 479 . 1 1 145 145 ASN N N 15 116.498 0.500 . 1 . . . . 145 ASN N . 6617 1 480 . 1 1 146 146 HIS CA C 13 55.97 0.500 . 1 . . . . 146 HIS CA . 6617 1 481 . 1 1 146 146 HIS N N 15 117.827 0.500 . 1 . . . . 146 HIS N . 6617 1 482 . 1 1 147 147 ILE CA C 13 59.089 0.500 . 1 . . . . 147 ILE CA . 6617 1 483 . 1 1 147 147 ILE N N 15 119.984 0.500 . 1 . . . . 147 ILE N . 6617 1 484 . 1 1 148 148 MET N N 15 115.783 0.500 . 1 . . . . 148 MET N . 6617 1 485 . 1 1 153 153 PRO C C 13 178.207 0.500 . 1 . . . . 153 PRO C . 6617 1 486 . 1 1 153 153 PRO CA C 13 60.691 0.500 . 1 . . . . 153 PRO CA . 6617 1 487 . 1 1 153 153 PRO CB C 13 33.99 0.500 . 1 . . . . 153 PRO CB . 6617 1 488 . 1 1 154 154 ARG H H 1 8.089 0.050 . 1 . . . . 154 ARG H . 6617 1 489 . 1 1 154 154 ARG C C 13 178.147 0.500 . 1 . . . . 154 ARG C . 6617 1 490 . 1 1 154 154 ARG CA C 13 53.509 0.500 . 1 . . . . 154 ARG CA . 6617 1 491 . 1 1 154 154 ARG CB C 13 33.03 0.500 . 1 . . . . 154 ARG CB . 6617 1 492 . 1 1 154 154 ARG N N 15 118.043 0.500 . 1 . . . . 154 ARG N . 6617 1 493 . 1 1 155 155 LEU H H 1 8.703 0.050 . 1 . . . . 155 LEU H . 6617 1 494 . 1 1 155 155 LEU C C 13 174.367 0.500 . 1 . . . . 155 LEU C . 6617 1 495 . 1 1 155 155 LEU CA C 13 54.502 0.500 . 1 . . . . 155 LEU CA . 6617 1 496 . 1 1 155 155 LEU CB C 13 40.29 0.500 . 1 . . . . 155 LEU CB . 6617 1 497 . 1 1 155 155 LEU N N 15 119.984 0.500 . 1 . . . . 155 LEU N . 6617 1 498 . 1 1 156 156 ILE H H 1 8.552 0.050 . 1 . . . . 156 ILE H . 6617 1 499 . 1 1 156 156 ILE C C 13 175.959 0.500 . 1 . . . . 156 ILE C . 6617 1 500 . 1 1 156 156 ILE CA C 13 66.656 0.500 . 1 . . . . 156 ILE CA . 6617 1 501 . 1 1 156 156 ILE CB C 13 38.19 0.500 . 1 . . . . 156 ILE CB . 6617 1 502 . 1 1 156 156 ILE N N 15 125.904 0.500 . 1 . . . . 156 ILE N . 6617 1 503 . 1 1 157 157 GLU H H 1 8.67 0.050 . 1 . . . . 157 GLU H . 6617 1 504 . 1 1 157 157 GLU C C 13 180.396 0.500 . 1 . . . . 157 GLU C . 6617 1 505 . 1 1 157 157 GLU CA C 13 57.289 0.500 . 1 . . . . 157 GLU CA . 6617 1 506 . 1 1 157 157 GLU CB C 13 29.309 0.500 . 1 . . . . 157 GLU CB . 6617 1 507 . 1 1 157 157 GLU N N 15 113.576 0.500 . 1 . . . . 157 GLU N . 6617 1 508 . 1 1 158 158 GLU H H 1 7.11 0.050 . 1 . . . . 158 GLU H . 6617 1 509 . 1 1 158 158 GLU C C 13 176.353 0.500 . 1 . . . . 158 GLU C . 6617 1 510 . 1 1 158 158 GLU CA C 13 57.289 0.500 . 1 . . . . 158 GLU CA . 6617 1 511 . 1 1 158 158 GLU CB C 13 28.949 0.500 . 1 . . . . 158 GLU CB . 6617 1 512 . 1 1 158 158 GLU N N 15 115.735 0.500 . 1 . . . . 158 GLU N . 6617 1 513 . 1 1 159 159 ASP H H 1 6.892 0.050 . 1 . . . . 159 ASP H . 6617 1 514 . 1 1 159 159 ASP C C 13 177.198 0.500 . 1 . . . . 159 ASP C . 6617 1 515 . 1 1 159 159 ASP CA C 13 55.037 0.500 . 1 . . . . 159 ASP CA . 6617 1 516 . 1 1 159 159 ASP CB C 13 41.43 0.500 . 1 . . . . 159 ASP CB . 6617 1 517 . 1 1 159 159 ASP N N 15 118.48 0.500 . 1 . . . . 159 ASP N . 6617 1 518 . 1 1 160 160 PHE H H 1 8.307 0.050 . 1 . . . . 160 PHE H . 6617 1 519 . 1 1 160 160 PHE CA C 13 53.509 0.500 . 1 . . . . 160 PHE CA . 6617 1 520 . 1 1 160 160 PHE CB C 13 39.09 0.500 . 1 . . . . 160 PHE CB . 6617 1 521 . 1 1 160 160 PHE N N 15 117.08 0.500 . 1 . . . . 160 PHE N . 6617 1 522 . 1 1 161 161 PRO C C 13 175.621 0.500 . 1 . . . . 161 PRO C . 6617 1 523 . 1 1 161 161 PRO CA C 13 63.331 0.500 . 1 . . . . 161 PRO CA . 6617 1 524 . 1 1 161 161 PRO CB C 13 30.629 0.500 . 1 . . . . 161 PRO CB . 6617 1 525 . 1 1 162 162 GLY H H 1 8.067 0.050 . 1 . . . . 162 GLY H . 6617 1 526 . 1 1 162 162 GLY C C 13 178.227 0.500 . 1 . . . . 162 GLY C . 6617 1 527 . 1 1 162 162 GLY CA C 13 44.871 0.500 . 1 . . . . 162 GLY CA . 6617 1 528 . 1 1 162 162 GLY N N 15 109.002 0.500 . 1 . . . . 162 GLY N . 6617 1 529 . 1 1 163 163 ILE H H 1 7.003 0.050 . 1 . . . . 163 ILE H . 6617 1 530 . 1 1 163 163 ILE C C 13 178.41 0.500 . 1 . . . . 163 ILE C . 6617 1 531 . 1 1 163 163 ILE CA C 13 60.235 0.500 . 1 . . . . 163 ILE CA . 6617 1 532 . 1 1 163 163 ILE CB C 13 36.87 0.500 . 1 . . . . 163 ILE CB . 6617 1 533 . 1 1 163 163 ILE N N 15 113.04 0.500 . 1 . . . . 163 ILE N . 6617 1 534 . 1 1 164 164 GLY H H 1 7.588 0.050 . 1 . . . . 164 GLY H . 6617 1 535 . 1 1 164 164 GLY C C 13 180.452 0.500 . 1 . . . . 164 GLY C . 6617 1 536 . 1 1 164 164 GLY CA C 13 43.343 0.500 . 1 . . . . 164 GLY CA . 6617 1 537 . 1 1 164 164 GLY N N 15 108.138 0.500 . 1 . . . . 164 GLY N . 6617 1 538 . 1 1 165 165 ASP H H 1 7.798 0.050 . 1 . . . . 165 ASP H . 6617 1 539 . 1 1 165 165 ASP C C 13 179.424 0.500 . 1 . . . . 165 ASP C . 6617 1 540 . 1 1 165 165 ASP CA C 13 52.41 0.500 . 1 . . . . 165 ASP CA . 6617 1 541 . 1 1 165 165 ASP CB C 13 40.35 0.500 . 1 . . . . 165 ASP CB . 6617 1 542 . 1 1 165 165 ASP N N 15 115.329 0.500 . 1 . . . . 165 ASP N . 6617 1 543 . 1 1 166 166 LYS H H 1 7.192 0.050 . 1 . . . . 166 LYS H . 6617 1 544 . 1 1 166 166 LYS C C 13 180.184 0.500 . 1 . . . . 166 LYS C . 6617 1 545 . 1 1 166 166 LYS CA C 13 54.502 0.500 . 1 . . . . 166 LYS CA . 6617 1 546 . 1 1 166 166 LYS CB C 13 34.05 0.500 . 1 . . . . 166 LYS CB . 6617 1 547 . 1 1 166 166 LYS N N 15 112.74 0.500 . 1 . . . . 166 LYS N . 6617 1 548 . 1 1 167 167 VAL H H 1 8.591 0.050 . 1 . . . . 167 VAL H . 6617 1 549 . 1 1 167 167 VAL C C 13 178.551 0.500 . 1 . . . . 167 VAL C . 6617 1 550 . 1 1 167 167 VAL CA C 13 61.305 0.500 . 1 . . . . 167 VAL CA . 6617 1 551 . 1 1 167 167 VAL CB C 13 34.71 0.500 . 1 . . . . 167 VAL CB . 6617 1 552 . 1 1 167 167 VAL N N 15 117.455 0.500 . 1 . . . . 167 VAL N . 6617 1 553 . 1 1 168 168 ASP H H 1 9.342 0.050 . 1 . . . . 168 ASP H . 6617 1 554 . 1 1 168 168 ASP C C 13 178.227 0.500 . 1 . . . . 168 ASP C . 6617 1 555 . 1 1 168 168 ASP CA C 13 55.955 0.500 . 1 . . . . 168 ASP CA . 6617 1 556 . 1 1 168 168 ASP CB C 13 41.55 0.500 . 1 . . . . 168 ASP CB . 6617 1 557 . 1 1 168 168 ASP N N 15 126.89 0.500 . 1 . . . . 168 ASP N . 6617 1 558 . 1 1 169 169 ALA H H 1 7.764 0.050 . 1 . . . . 169 ALA H . 6617 1 559 . 1 1 169 169 ALA C C 13 179.001 0.500 . 1 . . . . 169 ALA C . 6617 1 560 . 1 1 169 169 ALA CA C 13 51.292 0.500 . 1 . . . . 169 ALA CA . 6617 1 561 . 1 1 169 169 ALA CB C 13 19.289 0.500 . 1 . . . . 169 ALA CB . 6617 1 562 . 1 1 169 169 ALA N N 15 118.057 0.500 . 1 . . . . 169 ALA N . 6617 1 563 . 1 1 170 170 VAL H H 1 8.808 0.050 . 1 . . . . 170 VAL H . 6617 1 564 . 1 1 170 170 VAL C C 13 180.494 0.500 . 1 . . . . 170 VAL C . 6617 1 565 . 1 1 170 170 VAL CA C 13 59.471 0.500 . 1 . . . . 170 VAL CA . 6617 1 566 . 1 1 170 170 VAL CB C 13 32.49 0.500 . 1 . . . . 170 VAL CB . 6617 1 567 . 1 1 170 170 VAL N N 15 120.472 0.500 . 1 . . . . 170 VAL N . 6617 1 568 . 1 1 171 171 TYR H H 1 8.149 0.050 . 1 . . . . 171 TYR H . 6617 1 569 . 1 1 171 171 TYR C C 13 182.917 0.500 . 1 . . . . 171 TYR C . 6617 1 570 . 1 1 171 171 TYR CA C 13 55.904 0.500 . 1 . . . . 171 TYR CA . 6617 1 571 . 1 1 171 171 TYR N N 15 121.897 0.500 . 1 . . . . 171 TYR N . 6617 1 572 . 1 1 172 172 GLU H H 1 8.775 0.050 . 1 . . . . 172 GLU H . 6617 1 573 . 1 1 172 172 GLU C C 13 182.889 0.500 . 1 . . . . 172 GLU C . 6617 1 574 . 1 1 172 172 GLU CA C 13 53.399 0.500 . 1 . . . . 172 GLU CA . 6617 1 575 . 1 1 172 172 GLU CB C 13 31.83 0.500 . 1 . . . . 172 GLU CB . 6617 1 576 . 1 1 172 172 GLU N N 15 120.749 0.500 . 1 . . . . 172 GLU N . 6617 1 577 . 1 1 173 173 LYS H H 1 8.773 0.050 . 1 . . . . 173 LYS H . 6617 1 578 . 1 1 173 173 LYS C C 13 176.691 0.500 . 1 . . . . 173 LYS C . 6617 1 579 . 1 1 173 173 LYS CA C 13 57.025 0.500 . 1 . . . . 173 LYS CA . 6617 1 580 . 1 1 173 173 LYS CB C 13 31.589 0.500 . 1 . . . . 173 LYS CB . 6617 1 581 . 1 1 173 173 LYS N N 15 120.551 0.500 . 1 . . . . 173 LYS N . 6617 1 582 . 1 1 174 174 ASN H H 1 8.835 0.050 . 1 . . . . 174 ASN H . 6617 1 583 . 1 1 174 174 ASN CA C 13 54.652 0.500 . 1 . . . . 174 ASN CA . 6617 1 584 . 1 1 174 174 ASN CB C 13 38.43 0.500 . 1 . . . . 174 ASN CB . 6617 1 585 . 1 1 174 174 ASN N N 15 116.031 0.500 . 1 . . . . 174 ASN N . 6617 1 586 . 1 1 175 175 GLY C C 13 180.241 0.500 . 1 . . . . 175 GLY C . 6617 1 587 . 1 1 176 176 TYR H H 1 8.1 0.050 . 1 . . . . 176 TYR H . 6617 1 588 . 1 1 176 176 TYR C C 13 179.128 0.500 . 1 . . . . 176 TYR C . 6617 1 589 . 1 1 176 176 TYR CA C 13 55.649 0.500 . 1 . . . . 176 TYR CA . 6617 1 590 . 1 1 176 176 TYR CB C 13 40.52 0.500 . 1 . . . . 176 TYR CB . 6617 1 591 . 1 1 176 176 TYR N N 15 120.3 0.500 . 1 . . . . 176 TYR N . 6617 1 592 . 1 1 177 177 ILE H H 1 9.266 0.050 . 1 . . . . 177 ILE H . 6617 1 593 . 1 1 177 177 ILE C C 13 180.269 0.500 . 1 . . . . 177 ILE C . 6617 1 594 . 1 1 177 177 ILE CA C 13 59.853 0.500 . 1 . . . . 177 ILE CA . 6617 1 595 . 1 1 177 177 ILE CB C 13 39.51 0.500 . 1 . . . . 177 ILE CB . 6617 1 596 . 1 1 177 177 ILE N N 15 121.195 0.500 . 1 . . . . 177 ILE N . 6617 1 597 . 1 1 178 178 TYR H H 1 8.538 0.050 . 1 . . . . 178 TYR H . 6617 1 598 . 1 1 178 178 TYR C C 13 179.255 0.500 . 1 . . . . 178 TYR C . 6617 1 599 . 1 1 178 178 TYR CA C 13 56.566 0.500 . 1 . . . . 178 TYR CA . 6617 1 600 . 1 1 178 178 TYR CB C 13 38.91 0.500 . 1 . . . . 178 TYR CB . 6617 1 601 . 1 1 178 178 TYR N N 15 126.328 0.500 . 1 . . . . 178 TYR N . 6617 1 602 . 1 1 179 179 PHE H H 1 8.522 0.050 . 1 . . . . 179 PHE H . 6617 1 603 . 1 1 179 179 PHE C C 13 179.452 0.500 . 1 . . . . 179 PHE C . 6617 1 604 . 1 1 179 179 PHE CA C 13 56.49 0.500 . 1 . . . . 179 PHE CA . 6617 1 605 . 1 1 179 179 PHE CB C 13 41.97 0.500 . 1 . . . . 179 PHE CB . 6617 1 606 . 1 1 179 179 PHE N N 15 120.419 0.500 . 1 . . . . 179 PHE N . 6617 1 607 . 1 1 180 180 PHE H H 1 8.748 0.050 . 1 . . . . 180 PHE H . 6617 1 608 . 1 1 180 180 PHE C C 13 178.367 0.500 . 1 . . . . 180 PHE C . 6617 1 609 . 1 1 180 180 PHE CA C 13 57.101 0.500 . 1 . . . . 180 PHE CA . 6617 1 610 . 1 1 180 180 PHE CB C 13 38.73 0.500 . 1 . . . . 180 PHE CB . 6617 1 611 . 1 1 180 180 PHE N N 15 120.483 0.500 . 1 . . . . 180 PHE N . 6617 1 612 . 1 1 181 181 ASN H H 1 9.132 0.050 . 1 . . . . 181 ASN H . 6617 1 613 . 1 1 181 181 ASN C C 13 178.1 0.500 . 1 . . . . 181 ASN C . 6617 1 614 . 1 1 181 181 ASN CA C 13 51.684 0.500 . 1 . . . . 181 ASN CA . 6617 1 615 . 1 1 181 181 ASN CB C 13 38.49 0.500 . 1 . . . . 181 ASN CB . 6617 1 616 . 1 1 181 181 ASN N N 15 121.846 0.500 . 1 . . . . 181 ASN N . 6617 1 617 . 1 1 182 182 GLY H H 1 9.625 0.050 . 1 . . . . 182 GLY H . 6617 1 618 . 1 1 182 182 GLY CA C 13 44.413 0.500 . 1 . . . . 182 GLY CA . 6617 1 619 . 1 1 182 182 GLY N N 15 117.619 0.500 . 1 . . . . 182 GLY N . 6617 1 620 . 1 1 183 183 PRO C C 13 176.917 0.500 . 1 . . . . 183 PRO C . 6617 1 621 . 1 1 183 183 PRO CA C 13 63.211 0.500 . 1 . . . . 183 PRO CA . 6617 1 622 . 1 1 183 183 PRO CB C 13 30.449 0.500 . 1 . . . . 183 PRO CB . 6617 1 623 . 1 1 184 184 ILE H H 1 7.635 0.050 . 1 . . . . 184 ILE H . 6617 1 624 . 1 1 184 184 ILE C C 13 181.367 0.500 . 1 . . . . 184 ILE C . 6617 1 625 . 1 1 184 184 ILE CA C 13 59.471 0.500 . 1 . . . . 184 ILE CA . 6617 1 626 . 1 1 184 184 ILE CB C 13 40.17 0.500 . 1 . . . . 184 ILE CB . 6617 1 627 . 1 1 184 184 ILE N N 15 124.202 0.500 . 1 . . . . 184 ILE N . 6617 1 628 . 1 1 185 185 GLN H H 1 8.705 0.050 . 1 . . . . 185 GLN H . 6617 1 629 . 1 1 185 185 GLN C C 13 180.706 0.500 . 1 . . . . 185 GLN C . 6617 1 630 . 1 1 185 185 GLN CA C 13 51.751 0.500 . 1 . . . . 185 GLN CA . 6617 1 631 . 1 1 185 185 GLN CB C 13 30.749 0.500 . 1 . . . . 185 GLN CB . 6617 1 632 . 1 1 185 185 GLN N N 15 120.775 0.500 . 1 . . . . 185 GLN N . 6617 1 633 . 1 1 186 186 PHE H H 1 9.278 0.050 . 1 . . . . 186 PHE H . 6617 1 634 . 1 1 186 186 PHE C C 13 178.621 0.500 . 1 . . . . 186 PHE C . 6617 1 635 . 1 1 186 186 PHE CA C 13 55.641 0.500 . 1 . . . . 186 PHE CA . 6617 1 636 . 1 1 186 186 PHE CB C 13 41.25 0.500 . 1 . . . . 186 PHE CB . 6617 1 637 . 1 1 186 186 PHE N N 15 121.015 0.500 . 1 . . . . 186 PHE N . 6617 1 638 . 1 1 187 187 GLU H H 1 8.786 0.050 . 1 . . . . 187 GLU H . 6617 1 639 . 1 1 187 187 GLU C C 13 180.086 0.500 . 1 . . . . 187 GLU C . 6617 1 640 . 1 1 187 187 GLU CA C 13 55.343 0.500 . 1 . . . . 187 GLU CA . 6617 1 641 . 1 1 187 187 GLU CB C 13 31.109 0.500 . 1 . . . . 187 GLU CB . 6617 1 642 . 1 1 187 187 GLU N N 15 123.186 0.500 . 1 . . . . 187 GLU N . 6617 1 643 . 1 1 188 188 TYR H H 1 9.756 0.050 . 1 . . . . 188 TYR H . 6617 1 644 . 1 1 188 188 TYR C C 13 178.212 0.500 . 1 . . . . 188 TYR C . 6617 1 645 . 1 1 188 188 TYR CA C 13 56.893 0.500 . 1 . . . . 188 TYR CA . 6617 1 646 . 1 1 188 188 TYR N N 15 132.567 0.500 . 1 . . . . 188 TYR N . 6617 1 647 . 1 1 189 189 SER H H 1 8.504 0.050 . 1 . . . . 189 SER H . 6617 1 648 . 1 1 189 189 SER C C 13 178.325 0.500 . 1 . . . . 189 SER C . 6617 1 649 . 1 1 189 189 SER CA C 13 56.498 0.500 . 1 . . . . 189 SER CA . 6617 1 650 . 1 1 189 189 SER CB C 13 63.571 0.500 . 1 . . . . 189 SER CB . 6617 1 651 . 1 1 189 189 SER N N 15 121.28 0.500 . 1 . . . . 189 SER N . 6617 1 652 . 1 1 190 190 ILE H H 1 8.084 0.050 . 1 . . . . 190 ILE H . 6617 1 653 . 1 1 190 190 ILE C C 13 175.48 0.500 . 1 . . . . 190 ILE C . 6617 1 654 . 1 1 190 190 ILE CA C 13 64.286 0.500 . 1 . . . . 190 ILE CA . 6617 1 655 . 1 1 190 190 ILE CB C 13 37.35 0.500 . 1 . . . . 190 ILE CB . 6617 1 656 . 1 1 190 190 ILE N N 15 128.77 0.500 . 1 . . . . 190 ILE N . 6617 1 657 . 1 1 191 191 TRP H H 1 7.888 0.050 . 1 . . . . 191 TRP H . 6617 1 658 . 1 1 191 191 TRP C C 13 175.536 0.500 . 1 . . . . 191 TRP C . 6617 1 659 . 1 1 191 191 TRP CA C 13 58.554 0.500 . 1 . . . . 191 TRP CA . 6617 1 660 . 1 1 191 191 TRP CB C 13 28.589 0.500 . 1 . . . . 191 TRP CB . 6617 1 661 . 1 1 191 191 TRP N N 15 118.769 0.500 . 1 . . . . 191 TRP N . 6617 1 662 . 1 1 192 192 SER H H 1 7.67 0.050 . 1 . . . . 192 SER H . 6617 1 663 . 1 1 192 192 SER C C 13 179.762 0.500 . 1 . . . . 192 SER C . 6617 1 664 . 1 1 192 192 SER CA C 13 56.893 0.500 . 1 . . . . 192 SER CA . 6617 1 665 . 1 1 192 192 SER CB C 13 63.631 0.500 . 1 . . . . 192 SER CB . 6617 1 666 . 1 1 192 192 SER N N 15 109.912 0.500 . 1 . . . . 192 SER N . 6617 1 667 . 1 1 193 193 ASN H H 1 7.78 0.050 . 1 . . . . 193 ASN H . 6617 1 668 . 1 1 193 193 ASN C C 13 180.269 0.500 . 1 . . . . 193 ASN C . 6617 1 669 . 1 1 193 193 ASN CA C 13 53.585 0.500 . 1 . . . . 193 ASN CA . 6617 1 670 . 1 1 193 193 ASN CB C 13 36.69 0.500 . 1 . . . . 193 ASN CB . 6617 1 671 . 1 1 193 193 ASN N N 15 121.053 0.500 . 1 . . . . 193 ASN N . 6617 1 672 . 1 1 194 194 ARG H H 1 6.691 0.050 . 1 . . . . 194 ARG H . 6617 1 673 . 1 1 194 194 ARG C C 13 179.184 0.500 . 1 . . . . 194 ARG C . 6617 1 674 . 1 1 194 194 ARG CA C 13 53.662 0.500 . 1 . . . . 194 ARG CA . 6617 1 675 . 1 1 194 194 ARG CB C 13 32.31 0.500 . 1 . . . . 194 ARG CB . 6617 1 676 . 1 1 194 194 ARG N N 15 111.664 0.500 . 1 . . . . 194 ARG N . 6617 1 677 . 1 1 195 195 ILE H H 1 8.491 0.050 . 1 . . . . 195 ILE H . 6617 1 678 . 1 1 195 195 ILE C C 13 176.945 0.500 . 1 . . . . 195 ILE C . 6617 1 679 . 1 1 195 195 ILE CA C 13 61.764 0.500 . 1 . . . . 195 ILE CA . 6617 1 680 . 1 1 195 195 ILE CB C 13 38.31 0.500 . 1 . . . . 195 ILE CB . 6617 1 681 . 1 1 195 195 ILE N N 15 121.515 0.500 . 1 . . . . 195 ILE N . 6617 1 682 . 1 1 196 196 VAL H H 1 9.337 0.050 . 1 . . . . 196 VAL H . 6617 1 683 . 1 1 196 196 VAL C C 13 177.142 0.500 . 1 . . . . 196 VAL C . 6617 1 684 . 1 1 196 196 VAL CA C 13 62.146 0.500 . 1 . . . . 196 VAL CA . 6617 1 685 . 1 1 196 196 VAL CB C 13 32.07 0.500 . 1 . . . . 196 VAL CB . 6617 1 686 . 1 1 196 196 VAL N N 15 124.992 0.500 . 1 . . . . 196 VAL N . 6617 1 687 . 1 1 197 197 ARG H H 1 7.501 0.050 . 1 . . . . 197 ARG H . 6617 1 688 . 1 1 197 197 ARG C C 13 180.522 0.500 . 1 . . . . 197 ARG C . 6617 1 689 . 1 1 197 197 ARG CA C 13 55.802 0.500 . 1 . . . . 197 ARG CA . 6617 1 690 . 1 1 197 197 ARG CB C 13 34.05 0.500 . 1 . . . . 197 ARG CB . 6617 1 691 . 1 1 197 197 ARG N N 15 117.375 0.500 . 1 . . . . 197 ARG N . 6617 1 692 . 1 1 198 198 VAL H H 1 8.15 0.050 . 1 . . . . 198 VAL H . 6617 1 693 . 1 1 198 198 VAL C C 13 178.072 0.500 . 1 . . . . 198 VAL C . 6617 1 694 . 1 1 198 198 VAL CA C 13 60.464 0.500 . 1 . . . . 198 VAL CA . 6617 1 695 . 1 1 198 198 VAL CB C 13 33.45 0.500 . 1 . . . . 198 VAL CB . 6617 1 696 . 1 1 198 198 VAL N N 15 121.581 0.500 . 1 . . . . 198 VAL N . 6617 1 697 . 1 1 199 199 MET H H 1 8.85 0.050 . 1 . . . . 199 MET H . 6617 1 698 . 1 1 199 199 MET CA C 13 53.135 0.500 . 1 . . . . 199 MET CA . 6617 1 699 . 1 1 199 199 MET CB C 13 33.81 0.500 . 1 . . . . 199 MET CB . 6617 1 700 . 1 1 199 199 MET N N 15 124.731 0.500 . 1 . . . . 199 MET N . 6617 1 701 . 1 1 200 200 PRO C C 13 174.114 0.500 . 1 . . . . 200 PRO C . 6617 1 702 . 1 1 200 200 PRO CA C 13 62.311 0.500 . 1 . . . . 200 PRO CA . 6617 1 703 . 1 1 200 200 PRO CB C 13 30.809 0.500 . 1 . . . . 200 PRO CB . 6617 1 704 . 1 1 201 201 ALA H H 1 8.808 0.050 . 1 . . . . 201 ALA H . 6617 1 705 . 1 1 201 201 ALA C C 13 174.804 0.500 . 1 . . . . 201 ALA C . 6617 1 706 . 1 1 201 201 ALA CA C 13 55.343 0.500 . 1 . . . . 201 ALA CA . 6617 1 707 . 1 1 201 201 ALA CB C 13 16.649 0.500 . 1 . . . . 201 ALA CB . 6617 1 708 . 1 1 201 201 ALA N N 15 130.632 0.500 . 1 . . . . 201 ALA N . 6617 1 709 . 1 1 202 202 ASN H H 1 8.323 0.050 . 1 . . . . 202 ASN H . 6617 1 710 . 1 1 202 202 ASN C C 13 176.156 0.500 . 1 . . . . 202 ASN C . 6617 1 711 . 1 1 202 202 ASN CA C 13 54.256 0.500 . 1 . . . . 202 ASN CA . 6617 1 712 . 1 1 202 202 ASN CB C 13 37.29 0.500 . 1 . . . . 202 ASN CB . 6617 1 713 . 1 1 202 202 ASN N N 15 109.982 0.500 . 1 . . . . 202 ASN N . 6617 1 714 . 1 1 203 203 SER H H 1 7.458 0.050 . 1 . . . . 203 SER H . 6617 1 715 . 1 1 203 203 SER C C 13 176.114 0.500 . 1 . . . . 203 SER C . 6617 1 716 . 1 1 203 203 SER CA C 13 60.77 0.500 . 1 . . . . 203 SER CA . 6617 1 717 . 1 1 203 203 SER CB C 13 62.611 0.500 . 1 . . . . 203 SER CB . 6617 1 718 . 1 1 203 203 SER N N 15 116.628 0.500 . 1 . . . . 203 SER N . 6617 1 719 . 1 1 204 204 ILE H H 1 7.161 0.050 . 1 . . . . 204 ILE H . 6617 1 720 . 1 1 204 204 ILE C C 13 179.987 0.500 . 1 . . . . 204 ILE C . 6617 1 721 . 1 1 204 204 ILE CA C 13 61.458 0.500 . 1 . . . . 204 ILE CA . 6617 1 722 . 1 1 204 204 ILE CB C 13 37.95 0.500 . 1 . . . . 204 ILE CB . 6617 1 723 . 1 1 204 204 ILE N N 15 120.23 0.500 . 1 . . . . 204 ILE N . 6617 1 724 . 1 1 205 205 LEU H H 1 6.806 0.050 . 1 . . . . 205 LEU H . 6617 1 725 . 1 1 205 205 LEU C C 13 178.367 0.500 . 1 . . . . 205 LEU C . 6617 1 726 . 1 1 205 205 LEU CA C 13 53.662 0.500 . 1 . . . . 205 LEU CA . 6617 1 727 . 1 1 205 205 LEU CB C 13 39.81 0.500 . 1 . . . . 205 LEU CB . 6617 1 728 . 1 1 205 205 LEU N N 15 119.438 0.500 . 1 . . . . 205 LEU N . 6617 1 729 . 1 1 206 206 TRP H H 1 7.154 0.050 . 1 . . . . 206 TRP H . 6617 1 730 . 1 1 206 206 TRP CA C 13 58.095 0.500 . 1 . . . . 206 TRP CA . 6617 1 731 . 1 1 206 206 TRP CB C 13 24.209 0.500 . 1 . . . . 206 TRP CB . 6617 1 732 . 1 1 206 206 TRP N N 15 111.5 0.500 . 1 . . . . 206 TRP N . 6617 1 733 . 1 1 207 207 CYS H H 1 6.699 0.050 . 1 . . . . 207 CYS H . 6617 1 734 . 1 1 207 207 CYS CA C 13 57.789 0.500 . 1 . . . . 207 CYS CA . 6617 1 735 . 1 1 207 207 CYS CB C 13 41.55 0.500 . 1 . . . . 207 CYS CB . 6617 1 736 . 1 1 207 207 CYS N N 15 122.395 0.500 . 1 . . . . 207 CYS N . 6617 1 stop_ save_