data_16566 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16566 _Entry.Title ; D-G3P-bound WT yeast Triosephosphate Isomerase (TIM) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-10-19 _Entry.Accession_date 2009-10-19 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Yimin Xu . . . 16566 2 Justin Lorieau . . . 16566 3 Ann McDermott . E. . 16566 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16566 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 296 16566 '15N chemical shifts' 20 16566 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-03-05 2009-10-19 update BMRB 'completed entry citation' 16566 1 . . 2009-12-03 2009-10-19 original author 'original release' 16566 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16565 'apo form of WT_yeast_TIM' 16566 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16566 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19854202 _Citation.Full_citation . _Citation.Title 'Triosephosphate Isomerase: (15)N and (13)C Chemical Shift Assignments and Conformational Change upon Ligand Binding by Magic-Angle Spinning Solid-State NMR Spectroscopy.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 397 _Citation.Journal_issue 1 _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 233 _Citation.Page_last 248 _Citation.Year 2010 _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 Yimin Xu . . . 16566 1 2 Justin Lorieau . . . 16566 1 3 Ann McDermott . E. . 16566 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'conformational change' 16566 1 'crystal packing' 16566 1 'sequential assignment' 16566 1 'solid-state NMR' 16566 1 'triosephosphate isomerase' 16566 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16566 _Assembly.ID 1 _Assembly.Name 'WT yeast TIM homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 26620 _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 'WT TIM chain 1' 1 $WT_yeast_TIM_homodimer A . yes native no no . . . 16566 1 2 'WT TIM chain 2' 1 $WT_yeast_TIM_homodimer B . yes native no no . . . 16566 1 3 'G3P, 1' 2 $G3P C . no native no no . . . 16566 1 4 'G3P, 2' 2 $G3P D . no native no no . . . 16566 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_WT_yeast_TIM_homodimer _Entity.Sf_category entity _Entity.Sf_framecode WT_yeast_TIM_homodimer _Entity.Entry_ID 16566 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name WT_yeast_TIM_homodimer _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 ; MARTFFVGGNFKLNGSKQSI KEIVERLNTASIPENVEVVI CPPATYLDYSVSLVKKPQVT VGAQNAYLKASGAFTGENSV DQIKDVGAKWVILGHSERRS YFHEDDKFIADKTKFALGQG VGVILCIGETLEEKKAGKTL DVVERQLNAVLEEVKDWTNV VVAYEPVWAIGTGLAATPED AQDIHASIRKFLASKLGDKA ASELRILYGGSANGSNAVTF KDKADVDGFLVGGASLKPEF VDIINSRN ; _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 248 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16565 . WT_yeast_TIM_homodimer . . . . . 100.00 248 100.00 100.00 1.23e-178 . . . . 16566 1 2 no BMRB 17122 . TIM . . . . . 99.60 247 98.79 99.60 3.50e-175 . . . . 16566 1 3 no PDB 1I45 . "Yeast Triosephosphate Isomerase (Mutant)" . . . . . 100.00 248 98.79 99.60 8.95e-176 . . . . 16566 1 4 no PDB 1NEY . "Triosephosphate Isomerase In Complex With Dhap" . . . . . 99.60 247 98.79 99.60 9.59e-175 . . . . 16566 1 5 no PDB 1NF0 . "Triosephosphate Isomerase In Complex With Dhap" . . . . . 99.60 247 98.79 99.60 9.59e-175 . . . . 16566 1 6 no PDB 1YPI . "Structure Of Yeast Triosephosphate Isomerase At 1.9- Angstroms Resolution" . . . . . 99.60 247 100.00 100.00 1.21e-177 . . . . 16566 1 7 no PDB 2YPI . "Crystallographic Analysis Of The Complex Between Triosephosphate Isomerase And 2-Phosphoglycolate At 2.5- Angstroms Resolution." . . . . . 99.60 247 100.00 100.00 1.21e-177 . . . . 16566 1 8 no PDB 3YPI . "Electrophilic Catalysis In Triosephosphase Isomerase: The Role Of Histidine-95" . . . . . 99.60 247 99.60 99.60 1.27e-176 . . . . 16566 1 9 no PDB 4FF7 . "Structure Of C126s Mutant Of Saccharomyces Cerevisiae Triosephosphate Isomerase" . . . . . 100.00 248 99.60 99.60 1.63e-177 . . . . 16566 1 10 no PDB 7TIM . "Structure Of The Triosephosphate Isomerase- Phosphoglycolohydroxamate Complex: An Analogue Of The Intermediate On The Reaction " . . . . . 99.60 247 100.00 100.00 1.21e-177 . . . . 16566 1 11 no DBJ GAA22287 . "K7_Tpi1p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 100.00 248 100.00 100.00 1.23e-178 . . . . 16566 1 12 no EMBL CAA89080 . "Tpi1p [Saccharomyces cerevisiae]" . . . . . 100.00 248 100.00 100.00 1.23e-178 . . . . 16566 1 13 no EMBL CAY78558 . "Tpi1p [Saccharomyces cerevisiae EC1118]" . . . . . 100.00 248 100.00 100.00 1.23e-178 . . . . 16566 1 14 no GB AAA88757 . "triose phosphate isomerase [Saccharomyces cerevisiae]" . . . . . 100.00 248 100.00 100.00 1.23e-178 . . . . 16566 1 15 no GB AAS55980 . "YDR050C [Saccharomyces cerevisiae]" . . . . . 100.00 248 100.00 100.00 1.23e-178 . . . . 16566 1 16 no GB AHY75046 . "Tpi1p [Saccharomyces cerevisiae YJM993]" . . . . . 100.00 248 100.00 100.00 1.23e-178 . . . . 16566 1 17 no GB AJP37778 . "Tpi1p [Saccharomyces cerevisiae YJM1078]" . . . . . 100.00 248 100.00 100.00 1.23e-178 . . . . 16566 1 18 no GB AJU57896 . "Tpi1p [Saccharomyces cerevisiae YJM189]" . . . . . 100.00 248 100.00 100.00 1.23e-178 . . . . 16566 1 19 no REF NP_010335 . "triose-phosphate isomerase TPI1 [Saccharomyces cerevisiae S288c]" . . . . . 100.00 248 100.00 100.00 1.23e-178 . . . . 16566 1 20 no SP P00942 . "RecName: Full=Triosephosphate isomerase; Short=TIM; AltName: Full=Triose-phosphate isomerase" . . . . . 100.00 248 100.00 100.00 1.23e-178 . . . . 16566 1 21 no TPG DAA11897 . "TPA: triose-phosphate isomerase TPI1 [Saccharomyces cerevisiae S288c]" . . . . . 100.00 248 100.00 100.00 1.23e-178 . . . . 16566 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 16566 1 2 . ALA . 16566 1 3 . ARG . 16566 1 4 . THR . 16566 1 5 . PHE . 16566 1 6 . PHE . 16566 1 7 . VAL . 16566 1 8 . GLY . 16566 1 9 . GLY . 16566 1 10 . ASN . 16566 1 11 . PHE . 16566 1 12 . LYS . 16566 1 13 . LEU . 16566 1 14 . ASN . 16566 1 15 . GLY . 16566 1 16 . SER . 16566 1 17 . LYS . 16566 1 18 . GLN . 16566 1 19 . SER . 16566 1 20 . ILE . 16566 1 21 . LYS . 16566 1 22 . GLU . 16566 1 23 . ILE . 16566 1 24 . VAL . 16566 1 25 . GLU . 16566 1 26 . ARG . 16566 1 27 . LEU . 16566 1 28 . ASN . 16566 1 29 . THR . 16566 1 30 . ALA . 16566 1 31 . SER . 16566 1 32 . ILE . 16566 1 33 . PRO . 16566 1 34 . GLU . 16566 1 35 . ASN . 16566 1 36 . VAL . 16566 1 37 . GLU . 16566 1 38 . VAL . 16566 1 39 . VAL . 16566 1 40 . ILE . 16566 1 41 . CYS . 16566 1 42 . PRO . 16566 1 43 . PRO . 16566 1 44 . ALA . 16566 1 45 . THR . 16566 1 46 . TYR . 16566 1 47 . LEU . 16566 1 48 . ASP . 16566 1 49 . TYR . 16566 1 50 . SER . 16566 1 51 . VAL . 16566 1 52 . SER . 16566 1 53 . LEU . 16566 1 54 . VAL . 16566 1 55 . LYS . 16566 1 56 . LYS . 16566 1 57 . PRO . 16566 1 58 . GLN . 16566 1 59 . VAL . 16566 1 60 . THR . 16566 1 61 . VAL . 16566 1 62 . GLY . 16566 1 63 . ALA . 16566 1 64 . GLN . 16566 1 65 . ASN . 16566 1 66 . ALA . 16566 1 67 . TYR . 16566 1 68 . LEU . 16566 1 69 . LYS . 16566 1 70 . ALA . 16566 1 71 . SER . 16566 1 72 . GLY . 16566 1 73 . ALA . 16566 1 74 . PHE . 16566 1 75 . THR . 16566 1 76 . GLY . 16566 1 77 . GLU . 16566 1 78 . ASN . 16566 1 79 . SER . 16566 1 80 . VAL . 16566 1 81 . ASP . 16566 1 82 . GLN . 16566 1 83 . ILE . 16566 1 84 . LYS . 16566 1 85 . ASP . 16566 1 86 . VAL . 16566 1 87 . GLY . 16566 1 88 . ALA . 16566 1 89 . LYS . 16566 1 90 . TRP . 16566 1 91 . VAL . 16566 1 92 . ILE . 16566 1 93 . LEU . 16566 1 94 . GLY . 16566 1 95 . HIS . 16566 1 96 . SER . 16566 1 97 . GLU . 16566 1 98 . ARG . 16566 1 99 . ARG . 16566 1 100 . SER . 16566 1 101 . TYR . 16566 1 102 . PHE . 16566 1 103 . HIS . 16566 1 104 . GLU . 16566 1 105 . ASP . 16566 1 106 . ASP . 16566 1 107 . LYS . 16566 1 108 . PHE . 16566 1 109 . ILE . 16566 1 110 . ALA . 16566 1 111 . ASP . 16566 1 112 . LYS . 16566 1 113 . THR . 16566 1 114 . LYS . 16566 1 115 . PHE . 16566 1 116 . ALA . 16566 1 117 . LEU . 16566 1 118 . GLY . 16566 1 119 . GLN . 16566 1 120 . GLY . 16566 1 121 . VAL . 16566 1 122 . GLY . 16566 1 123 . VAL . 16566 1 124 . ILE . 16566 1 125 . LEU . 16566 1 126 . CYS . 16566 1 127 . ILE . 16566 1 128 . GLY . 16566 1 129 . GLU . 16566 1 130 . THR . 16566 1 131 . LEU . 16566 1 132 . GLU . 16566 1 133 . GLU . 16566 1 134 . LYS . 16566 1 135 . LYS . 16566 1 136 . ALA . 16566 1 137 . GLY . 16566 1 138 . LYS . 16566 1 139 . THR . 16566 1 140 . LEU . 16566 1 141 . ASP . 16566 1 142 . VAL . 16566 1 143 . VAL . 16566 1 144 . GLU . 16566 1 145 . ARG . 16566 1 146 . GLN . 16566 1 147 . LEU . 16566 1 148 . ASN . 16566 1 149 . ALA . 16566 1 150 . VAL . 16566 1 151 . LEU . 16566 1 152 . GLU . 16566 1 153 . GLU . 16566 1 154 . VAL . 16566 1 155 . LYS . 16566 1 156 . ASP . 16566 1 157 . TRP . 16566 1 158 . THR . 16566 1 159 . ASN . 16566 1 160 . VAL . 16566 1 161 . VAL . 16566 1 162 . VAL . 16566 1 163 . ALA . 16566 1 164 . TYR . 16566 1 165 . GLU . 16566 1 166 . PRO . 16566 1 167 . VAL . 16566 1 168 . TRP . 16566 1 169 . ALA . 16566 1 170 . ILE . 16566 1 171 . GLY . 16566 1 172 . THR . 16566 1 173 . GLY . 16566 1 174 . LEU . 16566 1 175 . ALA . 16566 1 176 . ALA . 16566 1 177 . THR . 16566 1 178 . PRO . 16566 1 179 . GLU . 16566 1 180 . ASP . 16566 1 181 . ALA . 16566 1 182 . GLN . 16566 1 183 . ASP . 16566 1 184 . ILE . 16566 1 185 . HIS . 16566 1 186 . ALA . 16566 1 187 . SER . 16566 1 188 . ILE . 16566 1 189 . ARG . 16566 1 190 . LYS . 16566 1 191 . PHE . 16566 1 192 . LEU . 16566 1 193 . ALA . 16566 1 194 . SER . 16566 1 195 . LYS . 16566 1 196 . LEU . 16566 1 197 . GLY . 16566 1 198 . ASP . 16566 1 199 . LYS . 16566 1 200 . ALA . 16566 1 201 . ALA . 16566 1 202 . SER . 16566 1 203 . GLU . 16566 1 204 . LEU . 16566 1 205 . ARG . 16566 1 206 . ILE . 16566 1 207 . LEU . 16566 1 208 . TYR . 16566 1 209 . GLY . 16566 1 210 . GLY . 16566 1 211 . SER . 16566 1 212 . ALA . 16566 1 213 . ASN . 16566 1 214 . GLY . 16566 1 215 . SER . 16566 1 216 . ASN . 16566 1 217 . ALA . 16566 1 218 . VAL . 16566 1 219 . THR . 16566 1 220 . PHE . 16566 1 221 . LYS . 16566 1 222 . ASP . 16566 1 223 . LYS . 16566 1 224 . ALA . 16566 1 225 . ASP . 16566 1 226 . VAL . 16566 1 227 . ASP . 16566 1 228 . GLY . 16566 1 229 . PHE . 16566 1 230 . LEU . 16566 1 231 . VAL . 16566 1 232 . GLY . 16566 1 233 . GLY . 16566 1 234 . ALA . 16566 1 235 . SER . 16566 1 236 . LEU . 16566 1 237 . LYS . 16566 1 238 . PRO . 16566 1 239 . GLU . 16566 1 240 . PHE . 16566 1 241 . VAL . 16566 1 242 . ASP . 16566 1 243 . ILE . 16566 1 244 . ILE . 16566 1 245 . ASN . 16566 1 246 . SER . 16566 1 247 . ARG . 16566 1 248 . ASN . 16566 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 16566 1 . ALA 2 2 16566 1 . ARG 3 3 16566 1 . THR 4 4 16566 1 . PHE 5 5 16566 1 . PHE 6 6 16566 1 . VAL 7 7 16566 1 . GLY 8 8 16566 1 . GLY 9 9 16566 1 . ASN 10 10 16566 1 . PHE 11 11 16566 1 . LYS 12 12 16566 1 . LEU 13 13 16566 1 . ASN 14 14 16566 1 . GLY 15 15 16566 1 . SER 16 16 16566 1 . LYS 17 17 16566 1 . GLN 18 18 16566 1 . SER 19 19 16566 1 . ILE 20 20 16566 1 . LYS 21 21 16566 1 . GLU 22 22 16566 1 . ILE 23 23 16566 1 . VAL 24 24 16566 1 . GLU 25 25 16566 1 . ARG 26 26 16566 1 . LEU 27 27 16566 1 . ASN 28 28 16566 1 . THR 29 29 16566 1 . ALA 30 30 16566 1 . SER 31 31 16566 1 . ILE 32 32 16566 1 . PRO 33 33 16566 1 . GLU 34 34 16566 1 . ASN 35 35 16566 1 . VAL 36 36 16566 1 . GLU 37 37 16566 1 . VAL 38 38 16566 1 . VAL 39 39 16566 1 . ILE 40 40 16566 1 . CYS 41 41 16566 1 . PRO 42 42 16566 1 . PRO 43 43 16566 1 . ALA 44 44 16566 1 . THR 45 45 16566 1 . TYR 46 46 16566 1 . LEU 47 47 16566 1 . ASP 48 48 16566 1 . TYR 49 49 16566 1 . SER 50 50 16566 1 . VAL 51 51 16566 1 . SER 52 52 16566 1 . LEU 53 53 16566 1 . VAL 54 54 16566 1 . LYS 55 55 16566 1 . LYS 56 56 16566 1 . PRO 57 57 16566 1 . GLN 58 58 16566 1 . VAL 59 59 16566 1 . THR 60 60 16566 1 . VAL 61 61 16566 1 . GLY 62 62 16566 1 . ALA 63 63 16566 1 . GLN 64 64 16566 1 . ASN 65 65 16566 1 . ALA 66 66 16566 1 . TYR 67 67 16566 1 . LEU 68 68 16566 1 . LYS 69 69 16566 1 . ALA 70 70 16566 1 . SER 71 71 16566 1 . GLY 72 72 16566 1 . ALA 73 73 16566 1 . PHE 74 74 16566 1 . THR 75 75 16566 1 . GLY 76 76 16566 1 . GLU 77 77 16566 1 . ASN 78 78 16566 1 . SER 79 79 16566 1 . VAL 80 80 16566 1 . ASP 81 81 16566 1 . GLN 82 82 16566 1 . ILE 83 83 16566 1 . LYS 84 84 16566 1 . ASP 85 85 16566 1 . VAL 86 86 16566 1 . GLY 87 87 16566 1 . ALA 88 88 16566 1 . LYS 89 89 16566 1 . TRP 90 90 16566 1 . VAL 91 91 16566 1 . ILE 92 92 16566 1 . LEU 93 93 16566 1 . GLY 94 94 16566 1 . HIS 95 95 16566 1 . SER 96 96 16566 1 . GLU 97 97 16566 1 . ARG 98 98 16566 1 . ARG 99 99 16566 1 . SER 100 100 16566 1 . TYR 101 101 16566 1 . PHE 102 102 16566 1 . HIS 103 103 16566 1 . GLU 104 104 16566 1 . ASP 105 105 16566 1 . ASP 106 106 16566 1 . LYS 107 107 16566 1 . PHE 108 108 16566 1 . ILE 109 109 16566 1 . ALA 110 110 16566 1 . ASP 111 111 16566 1 . LYS 112 112 16566 1 . THR 113 113 16566 1 . LYS 114 114 16566 1 . PHE 115 115 16566 1 . ALA 116 116 16566 1 . LEU 117 117 16566 1 . GLY 118 118 16566 1 . GLN 119 119 16566 1 . GLY 120 120 16566 1 . VAL 121 121 16566 1 . GLY 122 122 16566 1 . VAL 123 123 16566 1 . ILE 124 124 16566 1 . LEU 125 125 16566 1 . CYS 126 126 16566 1 . ILE 127 127 16566 1 . GLY 128 128 16566 1 . GLU 129 129 16566 1 . THR 130 130 16566 1 . LEU 131 131 16566 1 . GLU 132 132 16566 1 . GLU 133 133 16566 1 . LYS 134 134 16566 1 . LYS 135 135 16566 1 . ALA 136 136 16566 1 . GLY 137 137 16566 1 . LYS 138 138 16566 1 . THR 139 139 16566 1 . LEU 140 140 16566 1 . ASP 141 141 16566 1 . VAL 142 142 16566 1 . VAL 143 143 16566 1 . GLU 144 144 16566 1 . ARG 145 145 16566 1 . GLN 146 146 16566 1 . LEU 147 147 16566 1 . ASN 148 148 16566 1 . ALA 149 149 16566 1 . VAL 150 150 16566 1 . LEU 151 151 16566 1 . GLU 152 152 16566 1 . GLU 153 153 16566 1 . VAL 154 154 16566 1 . LYS 155 155 16566 1 . ASP 156 156 16566 1 . TRP 157 157 16566 1 . THR 158 158 16566 1 . ASN 159 159 16566 1 . VAL 160 160 16566 1 . VAL 161 161 16566 1 . VAL 162 162 16566 1 . ALA 163 163 16566 1 . TYR 164 164 16566 1 . GLU 165 165 16566 1 . PRO 166 166 16566 1 . VAL 167 167 16566 1 . TRP 168 168 16566 1 . ALA 169 169 16566 1 . ILE 170 170 16566 1 . GLY 171 171 16566 1 . THR 172 172 16566 1 . GLY 173 173 16566 1 . LEU 174 174 16566 1 . ALA 175 175 16566 1 . ALA 176 176 16566 1 . THR 177 177 16566 1 . PRO 178 178 16566 1 . GLU 179 179 16566 1 . ASP 180 180 16566 1 . ALA 181 181 16566 1 . GLN 182 182 16566 1 . ASP 183 183 16566 1 . ILE 184 184 16566 1 . HIS 185 185 16566 1 . ALA 186 186 16566 1 . SER 187 187 16566 1 . ILE 188 188 16566 1 . ARG 189 189 16566 1 . LYS 190 190 16566 1 . PHE 191 191 16566 1 . LEU 192 192 16566 1 . ALA 193 193 16566 1 . SER 194 194 16566 1 . LYS 195 195 16566 1 . LEU 196 196 16566 1 . GLY 197 197 16566 1 . ASP 198 198 16566 1 . LYS 199 199 16566 1 . ALA 200 200 16566 1 . ALA 201 201 16566 1 . SER 202 202 16566 1 . GLU 203 203 16566 1 . LEU 204 204 16566 1 . ARG 205 205 16566 1 . ILE 206 206 16566 1 . LEU 207 207 16566 1 . TYR 208 208 16566 1 . GLY 209 209 16566 1 . GLY 210 210 16566 1 . SER 211 211 16566 1 . ALA 212 212 16566 1 . ASN 213 213 16566 1 . GLY 214 214 16566 1 . SER 215 215 16566 1 . ASN 216 216 16566 1 . ALA 217 217 16566 1 . VAL 218 218 16566 1 . THR 219 219 16566 1 . PHE 220 220 16566 1 . LYS 221 221 16566 1 . ASP 222 222 16566 1 . LYS 223 223 16566 1 . ALA 224 224 16566 1 . ASP 225 225 16566 1 . VAL 226 226 16566 1 . ASP 227 227 16566 1 . GLY 228 228 16566 1 . PHE 229 229 16566 1 . LEU 230 230 16566 1 . VAL 231 231 16566 1 . GLY 232 232 16566 1 . GLY 233 233 16566 1 . ALA 234 234 16566 1 . SER 235 235 16566 1 . LEU 236 236 16566 1 . LYS 237 237 16566 1 . PRO 238 238 16566 1 . GLU 239 239 16566 1 . PHE 240 240 16566 1 . VAL 241 241 16566 1 . ASP 242 242 16566 1 . ILE 243 243 16566 1 . ILE 244 244 16566 1 . ASN 245 245 16566 1 . SER 246 246 16566 1 . ARG 247 247 16566 1 . ASN 248 248 16566 1 stop_ save_ save_G3P _Entity.Sf_category entity _Entity.Sf_framecode G3P _Entity.Entry_ID 16566 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name G3P _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 G3P _Entity.Nonpolymer_comp_label $chem_comp_G3P _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 . G3P . 16566 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 16566 _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 $WT_yeast_TIM_homodimer . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 16566 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 16566 _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 $WT_yeast_TIM_homodimer . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pKK223-3 . . . . . . 16566 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_G3P _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_G3P _Chem_comp.Entry_ID 16566 _Chem_comp.ID G3P _Chem_comp.Provenance . _Chem_comp.Name SN-GLYCEROL-3-PHOSPHATE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code G3P _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code G3P _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H9 O6 P' _Chem_comp.Formula_weight 172.074 _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 2TSY _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 Tue Jun 9 14:14:34 2009 ; _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 AWUCVROLDVIAJX-CIMYYVHPDS InChIKey InChI 1.02b 16566 G3P C(C(COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 16566 G3P C([C@H](COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16566 G3P InChI=1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1/f/h6-7H InChI InChI 1.02b 16566 G3P OC[C@@H](O)CO[P](O)(O)=O SMILES_CANONICAL CACTVS 3.341 16566 G3P OC[CH](O)CO[P](O)(O)=O SMILES CACTVS 3.341 16566 G3P O=P(O)(O)OCC(O)CO SMILES ACDLabs 10.04 16566 G3P stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2,3-dihydroxypropyl dihydrogen phosphate' 'SYSTEMATIC NAME' ACDLabs 10.04 16566 G3P '[(2R)-2,3-dihydroxypropyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16566 G3P 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 O1 . O1 . . O . . N 0 . . . . no no . . . . 23.851 . 41.167 . 10.051 . 1.281 1.468 1.009 1 . 16566 G3P C1 . C1 . . C . . N 0 . . . . no no . . . . 24.040 . 42.479 . 9.583 . 1.101 0.514 -0.032 2 . 16566 G3P C2 . C2 . . C . . N 0 . . . . no no . . . . 23.888 . 43.437 . 10.733 . 1.144 1.233 -1.374 3 . 16566 G3P O2 . O2 . . O . . N 0 . . . . no no . . . . 25.185 . 43.823 . 11.072 . 2.414 1.879 -1.488 4 . 16566 G3P C3 . C3 . . C . . N 0 . . . . no no . . . . 23.164 . 44.727 . 10.244 . 0.986 0.257 -2.535 5 . 16566 G3P O1P . O1P . . O . . N 0 . . . . no no . . . . 23.315 . 45.812 . 11.199 . 1.025 0.965 -3.770 6 . 16566 G3P O4P . O4P . . O . . N 0 . . . . no no . . . . 22.855 . 48.218 . 12.132 . 2.038 -0.993 -5.001 7 . 16566 G3P O2P . O2P . . O . . N 0 . . . . no no . . . . 22.816 . 47.876 . 9.719 . 0.927 0.938 -6.398 8 . 16566 G3P O3P . O3P . . O . . N 0 . . . . no no . . . . 20.943 . 46.985 . 11.184 . -0.483 -0.728 -4.923 9 . 16566 G3P P . P . . P . . N 0 . . . . no no . . . . 22.447 . 47.228 . 11.041 . 0.875 0.122 -5.140 10 . 16566 G3P HO1 . HO1 . . H . . N 0 . . . . no no . . . . 23.808 . 40.570 . 9.313 . 1.534 2.301 0.581 11 . 16566 G3P H11 . H11 . . H . . N 0 . . . . no no . . . . 25.048 . 42.576 . 9.152 . 1.904 -0.226 0.047 12 . 16566 G3P H12 . H12 . . H . . N 0 . . . . no no . . . . 23.293 . 42.708 . 8.808 . 0.135 0.023 0.121 13 . 16566 G3P H2 . H2 . . H . . N 0 . . . . no no . . . . 23.328 . 42.974 . 11.559 . 0.384 2.022 -1.414 14 . 16566 G3P HO2 . HO2 . . H . . N 0 . . . . no no . . . . 25.706 . 43.911 . 10.283 . 2.878 1.441 -2.217 15 . 16566 G3P H31 . H31 . . H . . N 0 . . . . no no . . . . 23.600 . 45.036 . 9.282 . 0.033 -0.280 -2.483 16 . 16566 G3P H32 . H32 . . H . . N 0 . . . . no no . . . . 22.092 . 44.505 . 10.136 . 1.802 -0.472 -2.551 17 . 16566 G3P HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 20.716 . 46.935 . 12.105 . -0.822 -1.278 -5.661 18 . 16566 G3P HOP4 . HOP4 . . H . . N 0 . . . . no no . . . . 22.940 . 47.760 . 12.960 . 2.220 -1.587 -5.760 19 . 16566 G3P 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 O1 C1 no N 1 . 16566 G3P 2 . SING C1 C2 no N 2 . 16566 G3P 3 . SING C2 O2 no N 3 . 16566 G3P 4 . SING C2 C3 no N 4 . 16566 G3P 5 . SING C3 O1P no N 5 . 16566 G3P 6 . SING O1P P no N 6 . 16566 G3P 7 . SING O4P P no N 7 . 16566 G3P 8 . DOUB O2P P no N 8 . 16566 G3P 9 . SING O3P P no N 9 . 16566 G3P 10 . SING O1 HO1 no N 10 . 16566 G3P 11 . SING C1 H11 no N 11 . 16566 G3P 12 . SING C1 H12 no N 12 . 16566 G3P 13 . SING C2 H2 no N 13 . 16566 G3P 14 . SING O2 HO2 no N 14 . 16566 G3P 15 . SING C3 H31 no N 15 . 16566 G3P 16 . SING C3 H32 no N 16 . 16566 G3P 17 . SING O3P HOP3 no N 17 . 16566 G3P 18 . SING O4P HOP4 no N 18 . 16566 G3P stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16566 _Sample.ID 1 _Sample.Type microcrystals _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '50 mM Tris-HCl, 50 mM NaCl, 1 mM EDTA, pH 6.8 at 4 C' _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 'WT yeast TIM homodimer' '[U-100% 13C; U-100% 15N]' . . 1 $WT_yeast_TIM_homodimer . . 7 . . mM . . . . 16566 1 2 'D-glycerol 3-phosphate' 'natural abundance' . . 2 $G3P . . 35 . . mM . . . . 16566 1 3 Tris-HCl 'natural abundance' . . . . . . 50 . . mM . . . . 16566 1 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 16566 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16566 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 16566 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; Ligand was added in a 5:1 ratio to enzyme. Ligand saturation was monitored by measured inhibition of the enzyme activity. The ligand and the precipitant were dissolved in 10 mM Tris-HCl, pH 6.8 at 4 C to minimize the ionic strength. Addition of the magnesium salt of the ligand did not change the solution pH. After an hour of incubation at 4 C, 40% (w/v) PEG4K was added to reach the final concentration of 15%. After an overnight incubation at 4 C, crystals were visible. A typical 4 mm SSNMR Varian rotor contained 20 mg of hydrated, microcrystalline protein, approximately 35 μl of sample. ; 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' 150 . mM 16566 1 pH 6.8 . pH 16566 1 pressure 1 . atm 16566 1 temperature 277 . K 16566 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16566 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16566 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16566 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16566 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16566 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16566 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 16566 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16566 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16566 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16566 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16566 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 16566 _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 DRX . 750 . . . 16566 1 2 spectrometer_2 Bruker DRX . 900 . . . 16566 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 16566 _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 13C-13C DARR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16566 1 2 '2D 15N-13C DCP' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16566 1 3 '3D 15N-13C-13C DCP-DARR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16566 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 16566 _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 carbon' . . . . ppm 40.26 internal direct 1.0 . . . . . . . . . 16566 1 N 15 DSS 'methyl carbon' . . . . ppm 40.26 internal indirect 0.40297969151024825976999280014533 . . . . . . . . . 16566 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 16566 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 13C-13C DARR' . . . 16566 1 2 '2D 15N-13C DCP' . . . 16566 1 3 '3D 15N-13C-13C DCP-DARR' . . . 16566 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 4 4 THR C C 13 173.5 0.2 . 1 . . . . 4 THR C . 16566 1 2 . 1 1 4 4 THR CA C 13 64.1 0.2 . 1 . . . . 4 THR CA . 16566 1 3 . 1 1 4 4 THR CB C 13 69.4 0.2 . 1 . . . . 4 THR CB . 16566 1 4 . 1 1 4 4 THR CG2 C 13 23.9 0.2 . 1 . . . . 4 THR CG2 . 16566 1 5 . 1 1 5 5 PHE CB C 13 39.3 0.2 . 1 . . . . 5 PHE CB . 16566 1 6 . 1 1 5 5 PHE CG C 13 139.5 0.2 . 1 . . . . 5 PHE CG . 16566 1 7 . 1 1 9 9 GLY C C 13 171.5 0.2 . 1 . . . . 9 GLY C . 16566 1 8 . 1 1 9 9 GLY CA C 13 45.5 0.2 . 1 . . . . 9 GLY CA . 16566 1 9 . 1 1 10 10 ASN CA C 13 51.1 0.2 . 1 . . . . 10 ASN CA . 16566 1 10 . 1 1 10 10 ASN N N 15 124.6 0.3 . 1 . . . . 10 ASN N . 16566 1 11 . 1 1 11 11 PHE CA C 13 56.5 0.2 . 1 . . . . 11 PHE CA . 16566 1 12 . 1 1 14 14 ASN C C 13 172.8 0.2 . 1 . . . . 14 ASN C . 16566 1 13 . 1 1 14 14 ASN CA C 13 52.8 0.2 . 1 . . . . 14 ASN CA . 16566 1 14 . 1 1 15 15 GLY C C 13 171.2 0.2 . 1 . . . . 15 GLY C . 16566 1 15 . 1 1 15 15 GLY CA C 13 42.9 0.2 . 1 . . . . 15 GLY CA . 16566 1 16 . 1 1 16 16 SER C C 13 174.3 0.2 . 1 . . . . 16 SER C . 16566 1 17 . 1 1 16 16 SER CA C 13 55.0 0.2 . 1 . . . . 16 SER CA . 16566 1 18 . 1 1 16 16 SER CB C 13 67.0 0.2 . 1 . . . . 16 SER CB . 16566 1 19 . 1 1 16 16 SER N N 15 115.1 0.3 . 1 . . . . 16 SER N . 16566 1 20 . 1 1 17 17 LYS C C 13 179.8 0.2 . 1 . . . . 17 LYS C . 16566 1 21 . 1 1 17 17 LYS CA C 13 62.2 0.2 . 1 . . . . 17 LYS CA . 16566 1 22 . 1 1 17 17 LYS CB C 13 30.9 0.2 . 1 . . . . 17 LYS CB . 16566 1 23 . 1 1 20 20 ILE CA C 13 65.2 0.2 . 1 . . . . 20 ILE CA . 16566 1 24 . 1 1 20 20 ILE CB C 13 36.8 0.2 . 1 . . . . 20 ILE CB . 16566 1 25 . 1 1 23 23 ILE C C 13 178.9 0.2 . 1 . . . . 23 ILE C . 16566 1 26 . 1 1 23 23 ILE CA C 13 65.6 0.2 . 1 . . . . 23 ILE CA . 16566 1 27 . 1 1 23 23 ILE CB C 13 38.9 0.2 . 1 . . . . 23 ILE CB . 16566 1 28 . 1 1 23 23 ILE CG2 C 13 15.9 0.2 . 1 . . . . 23 ILE CG2 . 16566 1 29 . 1 1 23 23 ILE N N 15 120.7 0.3 . 1 . . . . 23 ILE N . 16566 1 30 . 1 1 28 28 ASN CA C 13 55.2 0.2 . 1 . . . . 28 ASN CA . 16566 1 31 . 1 1 28 28 ASN CB C 13 38.5 0.2 . 1 . . . . 28 ASN CB . 16566 1 32 . 1 1 29 29 THR C C 13 174.2 0.2 . 1 . . . . 29 THR C . 16566 1 33 . 1 1 29 29 THR CA C 13 61.0 0.2 . 1 . . . . 29 THR CA . 16566 1 34 . 1 1 29 29 THR CB C 13 70.0 0.2 . 1 . . . . 29 THR CB . 16566 1 35 . 1 1 29 29 THR CG2 C 13 21.6 0.2 . 1 . . . . 29 THR CG2 . 16566 1 36 . 1 1 29 29 THR N N 15 109.4 0.3 . 1 . . . . 29 THR N . 16566 1 37 . 1 1 30 30 ALA C C 13 177.0 0.2 . 1 . . . . 30 ALA C . 16566 1 38 . 1 1 30 30 ALA CA C 13 52.1 0.2 . 1 . . . . 30 ALA CA . 16566 1 39 . 1 1 30 30 ALA CB C 13 20.2 0.2 . 1 . . . . 30 ALA CB . 16566 1 40 . 1 1 31 31 SER CA C 13 57.5 0.2 . 1 . . . . 31 SER CA . 16566 1 41 . 1 1 31 31 SER CB C 13 62.4 0.2 . 1 . . . . 31 SER CB . 16566 1 42 . 1 1 32 32 ILE CB C 13 42.1 0.2 . 1 . . . . 32 ILE CB . 16566 1 43 . 1 1 32 32 ILE CD1 C 13 14.9 0.2 . 1 . . . . 32 ILE CD1 . 16566 1 44 . 1 1 32 32 ILE CG2 C 13 17.6 0.2 . 1 . . . . 32 ILE CG2 . 16566 1 45 . 1 1 33 33 PRO CA C 13 62.3 0.2 . 1 . . . . 33 PRO CA . 16566 1 46 . 1 1 33 33 PRO CB C 13 32.4 0.2 . 1 . . . . 33 PRO CB . 16566 1 47 . 1 1 34 34 GLU C C 13 177.5 0.2 . 1 . . . . 34 GLU C . 16566 1 48 . 1 1 34 34 GLU CB C 13 30.2 0.2 . 1 . . . . 34 GLU CB . 16566 1 49 . 1 1 34 34 GLU CD C 13 183.9 0.2 . 1 . . . . 34 GLU CD . 16566 1 50 . 1 1 37 37 GLU C C 13 172.7 0.2 . 1 . . . . 37 GLU C . 16566 1 51 . 1 1 37 37 GLU CA C 13 55.7 0.2 . 1 . . . . 37 GLU CA . 16566 1 52 . 1 1 38 38 VAL N N 15 124.3 0.3 . 1 . . . . 38 VAL N . 16566 1 53 . 1 1 43 43 PRO CA C 13 62.7 0.2 . 1 . . . . 43 PRO CA . 16566 1 54 . 1 1 43 43 PRO CB C 13 33.5 0.2 . 1 . . . . 43 PRO CB . 16566 1 55 . 1 1 44 44 ALA C C 13 178.7 0.2 . 1 . . . . 44 ALA C . 16566 1 56 . 1 1 44 44 ALA CA C 13 54.8 0.2 . 1 . . . . 44 ALA CA . 16566 1 57 . 1 1 44 44 ALA CB C 13 17.1 0.2 . 1 . . . . 44 ALA CB . 16566 1 58 . 1 1 45 45 THR CA C 13 64.2 0.2 . 1 . . . . 45 THR CA . 16566 1 59 . 1 1 45 45 THR CB C 13 69.5 0.2 . 1 . . . . 45 THR CB . 16566 1 60 . 1 1 45 45 THR CG2 C 13 21.7 0.2 . 1 . . . . 45 THR CG2 . 16566 1 61 . 1 1 45 45 THR N N 15 111.8 0.3 . 1 . . . . 45 THR N . 16566 1 62 . 1 1 47 47 LEU CA C 13 60.0 0.2 . 1 . . . . 47 LEU CA . 16566 1 63 . 1 1 47 47 LEU CB C 13 43.3 0.2 . 1 . . . . 47 LEU CB . 16566 1 64 . 1 1 49 49 TYR CA C 13 60.4 0.2 . 1 . . . . 49 TYR CA . 16566 1 65 . 1 1 49 49 TYR CB C 13 39.9 0.2 . 1 . . . . 49 TYR CB . 16566 1 66 . 1 1 51 51 VAL C C 13 179.5 0.2 . 1 . . . . 51 VAL C . 16566 1 67 . 1 1 51 51 VAL CA C 13 67.3 0.2 . 1 . . . . 51 VAL CA . 16566 1 68 . 1 1 51 51 VAL CB C 13 31.0 0.2 . 1 . . . . 51 VAL CB . 16566 1 69 . 1 1 53 53 LEU C C 13 178.7 0.2 . 1 . . . . 53 LEU C . 16566 1 70 . 1 1 53 53 LEU CA C 13 55.0 0.2 . 1 . . . . 53 LEU CA . 16566 1 71 . 1 1 53 53 LEU CB C 13 45.3 0.2 . 1 . . . . 53 LEU CB . 16566 1 72 . 1 1 54 54 VAL CA C 13 65.6 0.2 . 1 . . . . 54 VAL CA . 16566 1 73 . 1 1 54 54 VAL CB C 13 32.3 0.2 . 1 . . . . 54 VAL CB . 16566 1 74 . 1 1 56 56 LYS CA C 13 52.6 0.2 . 1 . . . . 56 LYS CA . 16566 1 75 . 1 1 56 56 LYS CB C 13 34.3 0.2 . 1 . . . . 56 LYS CB . 16566 1 76 . 1 1 60 60 THR C C 13 172.6 0.2 . 1 . . . . 60 THR C . 16566 1 77 . 1 1 60 60 THR CA C 13 59.7 0.2 . 1 . . . . 60 THR CA . 16566 1 78 . 1 1 60 60 THR CB C 13 73.1 0.2 . 1 . . . . 60 THR CB . 16566 1 79 . 1 1 60 60 THR CG2 C 13 23.3 0.2 . 1 . . . . 60 THR CG2 . 16566 1 80 . 1 1 62 62 GLY CA C 13 45.0 0.2 . 1 . . . . 62 GLY CA . 16566 1 81 . 1 1 62 62 GLY N N 15 114.2 0.3 . 1 . . . . 62 GLY N . 16566 1 82 . 1 1 63 63 ALA C C 13 178.3 0.2 . 1 . . . . 63 ALA C . 16566 1 83 . 1 1 63 63 ALA CA C 13 48.6 0.2 . 1 . . . . 63 ALA CA . 16566 1 84 . 1 1 63 63 ALA CB C 13 23.2 0.2 . 1 . . . . 63 ALA CB . 16566 1 85 . 1 1 63 63 ALA N N 15 117.3 0.3 . 1 . . . . 63 ALA N . 16566 1 86 . 1 1 64 64 GLN C C 13 173.5 0.2 . 1 . . . . 64 GLN C . 16566 1 87 . 1 1 65 65 ASN C C 13 173.5 0.2 . 1 . . . . 65 ASN C . 16566 1 88 . 1 1 65 65 ASN CA C 13 53.2 0.2 . 1 . . . . 65 ASN CA . 16566 1 89 . 1 1 65 65 ASN N N 15 104.7 0.3 . 1 . . . . 65 ASN N . 16566 1 90 . 1 1 66 66 ALA C C 13 174.4 0.2 . 1 . . . . 66 ALA C . 16566 1 91 . 1 1 66 66 ALA CA C 13 52.0 0.2 . 1 . . . . 66 ALA CA . 16566 1 92 . 1 1 66 66 ALA CB C 13 21.8 0.2 . 1 . . . . 66 ALA CB . 16566 1 93 . 1 1 68 68 LEU C C 13 171.0 0.2 . 1 . . . . 68 LEU C . 16566 1 94 . 1 1 68 68 LEU CA C 13 53.8 0.2 . 1 . . . . 68 LEU CA . 16566 1 95 . 1 1 68 68 LEU CB C 13 38.8 0.2 . 1 . . . . 68 LEU CB . 16566 1 96 . 1 1 69 69 LYS CB C 13 36.4 0.2 . 1 . . . . 69 LYS CB . 16566 1 97 . 1 1 69 69 LYS CA C 13 53.3 0.2 . 1 . . . . 69 LYS CA . 16566 1 98 . 1 1 69 69 LYS N N 15 112.3 0.3 . 1 . . . . 69 LYS N . 16566 1 99 . 1 1 70 70 ALA C C 13 178.2 0.2 . 1 . . . . 70 ALA C . 16566 1 100 . 1 1 70 70 ALA CA C 13 53.1 0.2 . 1 . . . . 70 ALA CA . 16566 1 101 . 1 1 70 70 ALA CB C 13 20.3 0.2 . 1 . . . . 70 ALA CB . 16566 1 102 . 1 1 71 71 SER C C 13 172.7 0.2 . 1 . . . . 71 SER C . 16566 1 103 . 1 1 71 71 SER CA C 13 56.2 0.2 . 1 . . . . 71 SER CA . 16566 1 104 . 1 1 71 71 SER CB C 13 65.8 0.2 . 1 . . . . 71 SER CB . 16566 1 105 . 1 1 73 73 ALA C C 13 174.3 0.2 . 1 . . . . 73 ALA C . 16566 1 106 . 1 1 73 73 ALA CA C 13 50.7 0.2 . 1 . . . . 73 ALA CA . 16566 1 107 . 1 1 73 73 ALA CB C 13 15.5 0.2 . 1 . . . . 73 ALA CB . 16566 1 108 . 1 1 74 74 PHE CA C 13 54.1 0.2 . 1 . . . . 74 PHE CA . 16566 1 109 . 1 1 74 74 PHE CB C 13 38.8 0.2 . 1 . . . . 74 PHE CB . 16566 1 110 . 1 1 75 75 THR C C 13 175.8 0.2 . 1 . . . . 75 THR C . 16566 1 111 . 1 1 75 75 THR CA C 13 66.9 0.2 . 1 . . . . 75 THR CA . 16566 1 112 . 1 1 75 75 THR CB C 13 70.1 0.2 . 1 . . . . 75 THR CB . 16566 1 113 . 1 1 75 75 THR CG2 C 13 21.1 0.2 . 1 . . . . 75 THR CG2 . 16566 1 114 . 1 1 76 76 GLY CA C 13 46.2 0.2 . 1 . . . . 76 GLY CA . 16566 1 115 . 1 1 76 76 GLY N N 15 111.4 0.3 . 1 . . . . 76 GLY N . 16566 1 116 . 1 1 77 77 GLU C C 13 175.7 0.2 . 1 . . . . 77 GLU C . 16566 1 117 . 1 1 77 77 GLU CB C 13 32.4 0.2 . 1 . . . . 77 GLU CB . 16566 1 118 . 1 1 78 78 ASN CA C 13 51.1 0.2 . 1 . . . . 78 ASN CA . 16566 1 119 . 1 1 78 78 ASN CB C 13 38.5 0.2 . 1 . . . . 78 ASN CB . 16566 1 120 . 1 1 79 79 SER CA C 13 52.9 0.2 . 1 . . . . 79 SER CA . 16566 1 121 . 1 1 79 79 SER CB C 13 64.6 0.2 . 1 . . . . 79 SER CB . 16566 1 122 . 1 1 83 83 ILE CA C 13 65.4 0.2 . 1 . . . . 83 ILE CA . 16566 1 123 . 1 1 83 83 ILE CB C 13 38.1 0.2 . 1 . . . . 83 ILE CB . 16566 1 124 . 1 1 88 88 ALA CA C 13 51.9 0.2 . 1 . . . . 88 ALA CA . 16566 1 125 . 1 1 88 88 ALA CB C 13 20.0 0.2 . 1 . . . . 88 ALA CB . 16566 1 126 . 1 1 93 93 LEU CA C 13 53.0 0.2 . 1 . . . . 93 LEU CA . 16566 1 127 . 1 1 93 93 LEU CB C 13 46.1 0.2 . 1 . . . . 93 LEU CB . 16566 1 128 . 1 1 94 94 GLY C C 13 173.3 0.2 . 1 . . . . 94 GLY C . 16566 1 129 . 1 1 94 94 GLY CA C 13 45.4 0.2 . 1 . . . . 94 GLY CA . 16566 1 130 . 1 1 95 95 HIS CB C 13 31.6 0.2 . 1 . . . . 95 HIS CB . 16566 1 131 . 1 1 95 95 HIS CD2 C 13 117.4 0.2 . 1 . . . . 95 HIS CD2 . 16566 1 132 . 1 1 95 95 HIS CE1 C 13 137.4 0.2 . 1 . . . . 95 HIS CE1 . 16566 1 133 . 1 1 99 99 ARG CA C 13 59.1 0.2 . 1 . . . . 99 ARG CA . 16566 1 134 . 1 1 99 99 ARG CB C 13 30.2 0.2 . 1 . . . . 99 ARG CB . 16566 1 135 . 1 1 100 100 SER CA C 13 59.0 0.2 . 1 . . . . 100 SER CA . 16566 1 136 . 1 1 100 100 SER CB C 13 63.0 0.2 . 1 . . . . 100 SER CB . 16566 1 137 . 1 1 101 101 TYR CA C 13 60.0 0.2 . 1 . . . . 101 TYR CA . 16566 1 138 . 1 1 101 101 TYR CB C 13 38.3 0.2 . 1 . . . . 101 TYR CB . 16566 1 139 . 1 1 102 102 PHE CA C 13 57.3 0.2 . 1 . . . . 102 PHE CA . 16566 1 140 . 1 1 102 102 PHE CB C 13 38.8 0.2 . 1 . . . . 102 PHE CB . 16566 1 141 . 1 1 103 103 HIS C C 13 174.3 0.2 . 1 . . . . 103 HIS C . 16566 1 142 . 1 1 103 103 HIS CB C 13 26.2 0.2 . 1 . . . . 103 HIS CB . 16566 1 143 . 1 1 103 103 HIS CD2 C 13 118.3 0.2 . 1 . . . . 103 HIS CD2 . 16566 1 144 . 1 1 103 103 HIS CG C 13 132.9 0.2 . 1 . . . . 103 HIS CG . 16566 1 145 . 1 1 104 104 GLU C C 13 175.2 0.2 . 1 . . . . 104 GLU C . 16566 1 146 . 1 1 104 104 GLU CA C 13 58.7 0.2 . 1 . . . . 104 GLU CA . 16566 1 147 . 1 1 104 104 GLU CB C 13 29.0 0.2 . 1 . . . . 104 GLU CB . 16566 1 148 . 1 1 104 104 GLU CD C 13 182.1 0.2 . 1 . . . . 104 GLU CD . 16566 1 149 . 1 1 104 104 GLU CG C 13 38.2 0.2 . 1 . . . . 104 GLU CG . 16566 1 150 . 1 1 105 105 ASP CB C 13 42.9 0.2 . 1 . . . . 105 ASP CB . 16566 1 151 . 1 1 105 105 ASP CA C 13 51.8 0.2 . 1 . . . . 105 ASP CA . 16566 1 152 . 1 1 109 109 ILE C C 13 179.5 0.2 . 1 . . . . 109 ILE C . 16566 1 153 . 1 1 109 109 ILE CA C 13 64.4 0.2 . 1 . . . . 109 ILE CA . 16566 1 154 . 1 1 109 109 ILE CB C 13 37.3 0.2 . 1 . . . . 109 ILE CB . 16566 1 155 . 1 1 110 110 ALA C C 13 178.8 0.2 . 1 . . . . 110 ALA C . 16566 1 156 . 1 1 110 110 ALA CA C 13 56.3 0.2 . 1 . . . . 110 ALA CA . 16566 1 157 . 1 1 110 110 ALA CB C 13 19.6 0.2 . 1 . . . . 110 ALA CB . 16566 1 158 . 1 1 110 110 ALA N N 15 127.8 0.3 . 1 . . . . 110 ALA N . 16566 1 159 . 1 1 111 111 ASP C C 13 181.2 0.2 . 1 . . . . 111 ASP C . 16566 1 160 . 1 1 111 111 ASP CB C 13 40.7 0.2 . 1 . . . . 111 ASP CB . 16566 1 161 . 1 1 117 117 LEU C C 13 183.2 0.2 . 1 . . . . 117 LEU C . 16566 1 162 . 1 1 117 117 LEU CA C 13 56.6 0.2 . 1 . . . . 117 LEU CA . 16566 1 163 . 1 1 117 117 LEU CB C 13 42.1 0.2 . 1 . . . . 117 LEU CB . 16566 1 164 . 1 1 118 118 GLY N N 15 108.5 0.3 . 1 . . . . 118 GLY N . 16566 1 165 . 1 1 119 119 GLN CA C 13 53.7 0.2 . 1 . . . . 119 GLN CA . 16566 1 166 . 1 1 119 119 GLN CB C 13 30.1 0.2 . 1 . . . . 119 GLN CB . 16566 1 167 . 1 1 123 123 VAL CA C 13 59.6 0.2 . 1 . . . . 123 VAL CA . 16566 1 168 . 1 1 123 123 VAL CB C 13 36.7 0.2 . 1 . . . . 123 VAL CB . 16566 1 169 . 1 1 127 127 ILE CA C 13 59.6 0.2 . 1 . . . . 127 ILE CA . 16566 1 170 . 1 1 127 127 ILE CB C 13 42.0 0.2 . 1 . . . . 127 ILE CB . 16566 1 171 . 1 1 128 128 GLY C C 13 172.1 0.2 . 1 . . . . 128 GLY C . 16566 1 172 . 1 1 128 128 GLY CA C 13 46.1 0.2 . 1 . . . . 128 GLY CA . 16566 1 173 . 1 1 129 129 GLU CA C 13 54.9 0.2 . 1 . . . . 129 GLU CA . 16566 1 174 . 1 1 129 129 GLU CB C 13 31.0 0.2 . 1 . . . . 129 GLU CB . 16566 1 175 . 1 1 130 130 THR C C 13 176.2 0.2 . 1 . . . . 130 THR C . 16566 1 176 . 1 1 130 130 THR CA C 13 60.8 0.2 . 1 . . . . 130 THR CA . 16566 1 177 . 1 1 130 130 THR CB C 13 71.5 0.2 . 1 . . . . 130 THR CB . 16566 1 178 . 1 1 130 130 THR CG2 C 13 21.9 0.2 . 1 . . . . 130 THR CG2 . 16566 1 179 . 1 1 134 134 LYS C C 13 181.5 0.2 . 1 . . . . 134 LYS C . 16566 1 180 . 1 1 135 135 LYS N N 15 121.4 0.3 . 1 . . . . 135 LYS N . 16566 1 181 . 1 1 136 136 ALA C C 13 177.4 0.2 . 1 . . . . 136 ALA C . 16566 1 182 . 1 1 136 136 ALA CA C 13 51.9 0.2 . 1 . . . . 136 ALA CA . 16566 1 183 . 1 1 136 136 ALA CB C 13 19.2 0.2 . 1 . . . . 136 ALA CB . 16566 1 184 . 1 1 137 137 GLY C C 13 176.5 0.2 . 1 . . . . 137 GLY C . 16566 1 185 . 1 1 137 137 GLY CA C 13 45.9 0.2 . 1 . . . . 137 GLY CA . 16566 1 186 . 1 1 142 142 VAL CA C 13 67.0 0.2 . 1 . . . . 142 VAL CA . 16566 1 187 . 1 1 142 142 VAL CB C 13 31.7 0.2 . 1 . . . . 142 VAL CB . 16566 1 188 . 1 1 146 146 GLN CD C 13 182.4 0.2 . 1 . . . . 146 GLN CD . 16566 1 189 . 1 1 146 146 GLN CA C 13 59.4 0.2 . 1 . . . . 146 GLN CA . 16566 1 190 . 1 1 146 146 GLN CB C 13 29.3 0.2 . 1 . . . . 146 GLN CB . 16566 1 191 . 1 1 147 147 LEU CA C 13 57.7 0.2 . 1 . . . . 147 LEU CA . 16566 1 192 . 1 1 147 147 LEU CB C 13 42.7 0.2 . 1 . . . . 147 LEU CB . 16566 1 193 . 1 1 148 148 ASN CA C 13 56.1 0.2 . 1 . . . . 148 ASN CA . 16566 1 194 . 1 1 148 148 ASN CB C 13 38.3 0.2 . 1 . . . . 148 ASN CB . 16566 1 195 . 1 1 149 149 ALA C C 13 179.2 0.2 . 1 . . . . 149 ALA C . 16566 1 196 . 1 1 149 149 ALA CB C 13 18.5 0.2 . 1 . . . . 149 ALA CB . 16566 1 197 . 1 1 156 156 ASP CA C 13 52.3 0.2 . 1 . . . . 156 ASP CA . 16566 1 198 . 1 1 156 156 ASP CB C 13 42.1 0.2 . 1 . . . . 156 ASP CB . 16566 1 199 . 1 1 158 158 THR C C 13 175.5 0.2 . 1 . . . . 158 THR C . 16566 1 200 . 1 1 158 158 THR CA C 13 67.7 0.2 . 1 . . . . 158 THR CA . 16566 1 201 . 1 1 158 158 THR CB C 13 69.1 0.2 . 1 . . . . 158 THR CB . 16566 1 202 . 1 1 158 158 THR CG2 C 13 21.1 0.2 . 1 . . . . 158 THR CG2 . 16566 1 203 . 1 1 159 159 ASN CA C 13 52.0 0.2 . 1 . . . . 159 ASN CA . 16566 1 204 . 1 1 159 159 ASN CB C 13 38.3 0.2 . 1 . . . . 159 ASN CB . 16566 1 205 . 1 1 163 163 ALA C C 13 174.0 0.2 . 1 . . . . 163 ALA C . 16566 1 206 . 1 1 163 163 ALA CA C 13 49.9 0.2 . 1 . . . . 163 ALA CA . 16566 1 207 . 1 1 163 163 ALA CB C 13 20.8 0.2 . 1 . . . . 163 ALA CB . 16566 1 208 . 1 1 163 163 ALA N N 15 131.2 0.3 . 1 . . . . 163 ALA N . 16566 1 209 . 1 1 168 168 TRP CA C 13 56.3 0.2 . 1 . . . . 168 TRP CA . 16566 1 210 . 1 1 168 168 TRP CB C 13 28.7 0.2 . 1 . . . . 168 TRP CB . 16566 1 211 . 1 1 168 168 TRP CD1 C 13 126.2 0.3 . 1 . . . . 168 TRP CD1 . 16566 1 212 . 1 1 169 169 ALA CA C 13 51.8 0.2 . 1 . . . . 169 ALA CA . 16566 1 213 . 1 1 169 169 ALA CB C 13 18.2 0.2 . 1 . . . . 169 ALA CB . 16566 1 214 . 1 1 170 170 ILE CA C 13 60.6 0.2 . 1 . . . . 170 ILE CA . 16566 1 215 . 1 1 170 170 ILE CB C 13 37.1 0.2 . 1 . . . . 170 ILE CB . 16566 1 216 . 1 1 172 172 THR C C 13 175.1 0.2 . 1 . . . . 172 THR C . 16566 1 217 . 1 1 172 172 THR CA C 13 61.7 0.2 . 1 . . . . 172 THR CA . 16566 1 218 . 1 1 172 172 THR CB C 13 71.1 0.2 . 1 . . . . 172 THR CB . 16566 1 219 . 1 1 172 172 THR CG2 C 13 22.0 0.2 . 1 . . . . 172 THR CG2 . 16566 1 220 . 1 1 172 172 THR N N 15 108.0 0.3 . 1 . . . . 172 THR N . 16566 1 221 . 1 1 173 173 GLY CA C 13 44.8 0.2 . 1 . . . . 173 GLY CA . 16566 1 222 . 1 1 175 175 ALA C C 13 177.3 0.2 . 1 . . . . 175 ALA C . 16566 1 223 . 1 1 175 175 ALA CA C 13 51.9 0.2 . 1 . . . . 175 ALA CA . 16566 1 224 . 1 1 175 175 ALA CB C 13 21.4 0.2 . 1 . . . . 175 ALA CB . 16566 1 225 . 1 1 176 176 ALA C C 13 179.9 0.2 . 1 . . . . 176 ALA C . 16566 1 226 . 1 1 176 176 ALA CA C 13 51.2 0.2 . 1 . . . . 176 ALA CA . 16566 1 227 . 1 1 176 176 ALA CB C 13 20.3 0.2 . 1 . . . . 176 ALA CB . 16566 1 228 . 1 1 177 177 THR CA C 13 59.3 0.2 . 1 . . . . 177 THR CA . 16566 1 229 . 1 1 177 177 THR CB C 13 68.5 0.2 . 1 . . . . 177 THR CB . 16566 1 230 . 1 1 177 177 THR CG2 C 13 22.9 0.2 . 1 . . . . 177 THR CG2 . 16566 1 231 . 1 1 184 184 ILE CA C 13 62.5 0.2 . 1 . . . . 184 ILE CA . 16566 1 232 . 1 1 184 184 ILE CB C 13 37.4 0.2 . 1 . . . . 184 ILE CB . 16566 1 233 . 1 1 184 184 ILE CG1 C 13 29.4 0.2 . 1 . . . . 184 ILE CG1 . 16566 1 234 . 1 1 185 185 HIS CB C 13 28.8 0.2 . 1 . . . . 185 HIS CB . 16566 1 235 . 1 1 185 185 HIS CD2 C 13 119.3 0.2 . 1 . . . . 185 HIS CD2 . 16566 1 236 . 1 1 185 185 HIS CG C 13 128.9 0.2 . 1 . . . . 185 HIS CG . 16566 1 237 . 1 1 186 186 ALA C C 13 181.6 0.2 . 1 . . . . 186 ALA C . 16566 1 238 . 1 1 186 186 ALA CA C 13 55.5 0.2 . 1 . . . . 186 ALA CA . 16566 1 239 . 1 1 186 186 ALA CB C 13 17.8 0.2 . 1 . . . . 186 ALA CB . 16566 1 240 . 1 1 187 187 SER CA C 13 63.0 0.2 . 1 . . . . 187 SER CA . 16566 1 241 . 1 1 187 187 SER CB C 13 64.3 0.2 . 1 . . . . 187 SER CB . 16566 1 242 . 1 1 193 193 ALA C C 13 180.7 0.2 . 1 . . . . 193 ALA C . 16566 1 243 . 1 1 193 193 ALA CA C 13 54.5 0.2 . 1 . . . . 193 ALA CA . 16566 1 244 . 1 1 193 193 ALA CB C 13 17.3 0.2 . 1 . . . . 193 ALA CB . 16566 1 245 . 1 1 199 199 LYS C C 13 179.5 0.2 . 1 . . . . 199 LYS C . 16566 1 246 . 1 1 199 199 LYS CB C 13 31.5 0.2 . 1 . . . . 199 LYS CB . 16566 1 247 . 1 1 200 200 ALA C C 13 181.8 0.2 . 1 . . . . 200 ALA C . 16566 1 248 . 1 1 200 200 ALA CA C 13 54.8 0.2 . 1 . . . . 200 ALA CA . 16566 1 249 . 1 1 200 200 ALA CB C 13 19.2 0.2 . 1 . . . . 200 ALA CB . 16566 1 250 . 1 1 201 201 ALA C C 13 178.3 0.2 . 1 . . . . 201 ALA C . 16566 1 251 . 1 1 201 201 ALA CB C 13 17.8 0.2 . 1 . . . . 201 ALA CB . 16566 1 252 . 1 1 203 203 GLU C C 13 175.8 0.2 . 1 . . . . 203 GLU C . 16566 1 253 . 1 1 203 203 GLU CA C 13 56.4 0.2 . 1 . . . . 203 GLU CA . 16566 1 254 . 1 1 203 203 GLU CB C 13 30.7 0.2 . 1 . . . . 203 GLU CB . 16566 1 255 . 1 1 203 203 GLU CD C 13 183.7 0.2 . 1 . . . . 203 GLU CD . 16566 1 256 . 1 1 204 204 LEU CA C 13 54.9 0.2 . 1 . . . . 204 LEU CA . 16566 1 257 . 1 1 204 204 LEU CB C 13 43.7 0.2 . 1 . . . . 204 LEU CB . 16566 1 258 . 1 1 209 209 GLY C C 13 170.0 0.2 . 1 . . . . 209 GLY C . 16566 1 259 . 1 1 209 209 GLY CA C 13 44.6 0.2 . 1 . . . . 209 GLY CA . 16566 1 260 . 1 1 210 210 GLY C C 13 176.8 0.2 . 1 . . . . 210 GLY C . 16566 1 261 . 1 1 210 210 GLY CA C 13 48.5 0.2 . 1 . . . . 210 GLY CA . 16566 1 262 . 1 1 210 210 GLY N N 15 122.2 0.3 . 1 . . . . 210 GLY N . 16566 1 263 . 1 1 211 211 SER CA C 13 59.3 0.2 . 1 . . . . 211 SER CA . 16566 1 264 . 1 1 211 211 SER CB C 13 61.7 0.2 . 1 . . . . 211 SER CB . 16566 1 265 . 1 1 212 212 ALA CA C 13 51.2 0.2 . 1 . . . . 212 ALA CA . 16566 1 266 . 1 1 212 212 ALA CB C 13 20.6 0.2 . 1 . . . . 212 ALA CB . 16566 1 267 . 1 1 213 213 ASN CA C 13 52.0 0.2 . 1 . . . . 213 ASN CA . 16566 1 268 . 1 1 213 213 ASN CB C 13 39.6 0.2 . 1 . . . . 213 ASN CB . 16566 1 269 . 1 1 217 217 ALA C C 13 181.6 0.2 . 1 . . . . 217 ALA C . 16566 1 270 . 1 1 217 217 ALA CA C 13 57.1 0.2 . 1 . . . . 217 ALA CA . 16566 1 271 . 1 1 217 217 ALA CB C 13 17.5 0.2 . 1 . . . . 217 ALA CB . 16566 1 272 . 1 1 219 219 THR CA C 13 63.9 0.2 . 1 . . . . 219 THR CA . 16566 1 273 . 1 1 219 219 THR CB C 13 68.6 0.2 . 1 . . . . 219 THR CB . 16566 1 274 . 1 1 219 219 THR CG2 C 13 22.3 0.2 . 1 . . . . 219 THR CG2 . 16566 1 275 . 1 1 223 223 LYS C C 13 176.6 0.2 . 1 . . . . 223 LYS C . 16566 1 276 . 1 1 223 223 LYS CA C 13 53.6 0.2 . 1 . . . . 223 LYS CA . 16566 1 277 . 1 1 223 223 LYS CB C 13 28.4 0.2 . 1 . . . . 223 LYS CB . 16566 1 278 . 1 1 224 224 ALA C C 13 178.0 0.2 . 1 . . . . 224 ALA C . 16566 1 279 . 1 1 224 224 ALA CA C 13 54.9 0.2 . 1 . . . . 224 ALA CA . 16566 1 280 . 1 1 224 224 ALA CB C 13 19.9 0.2 . 1 . . . . 224 ALA CB . 16566 1 281 . 1 1 224 224 ALA N N 15 129.2 0.3 . 1 . . . . 224 ALA N . 16566 1 282 . 1 1 226 226 VAL C C 13 175.3 0.2 . 1 . . . . 226 VAL C . 16566 1 283 . 1 1 226 226 VAL CB C 13 30.9 0.2 . 1 . . . . 226 VAL CB . 16566 1 284 . 1 1 227 227 ASP C C 13 173.4 0.2 . 1 . . . . 227 ASP C . 16566 1 285 . 1 1 228 228 GLY C C 13 171.8 0.2 . 1 . . . . 228 GLY C . 16566 1 286 . 1 1 228 228 GLY CA C 13 44.4 0.2 . 1 . . . . 228 GLY CA . 16566 1 287 . 1 1 228 228 GLY N N 15 102.5 0.3 . 1 . . . . 228 GLY N . 16566 1 288 . 1 1 229 229 PHE CB C 13 45.9 0.2 . 1 . . . . 229 PHE CB . 16566 1 289 . 1 1 229 229 PHE CG C 13 139.0 0.2 . 1 . . . . 229 PHE CG . 16566 1 290 . 1 1 229 229 PHE N N 15 112.9 0.3 . 1 . . . . 229 PHE N . 16566 1 291 . 1 1 232 232 GLY C C 13 175.2 0.2 . 1 . . . . 232 GLY C . 16566 1 292 . 1 1 232 232 GLY CA C 13 44.0 0.2 . 1 . . . . 232 GLY CA . 16566 1 293 . 1 1 234 234 ALA C C 13 178.1 0.2 . 1 . . . . 234 ALA C . 16566 1 294 . 1 1 234 234 ALA CA C 13 54.6 0.2 . 1 . . . . 234 ALA CA . 16566 1 295 . 1 1 234 234 ALA CB C 13 17.3 0.2 . 1 . . . . 234 ALA CB . 16566 1 296 . 1 1 235 235 SER C C 13 173.4 0.2 . 1 . . . . 235 SER C . 16566 1 297 . 1 1 235 235 SER CB C 13 64.3 0.2 . 1 . . . . 235 SER CB . 16566 1 298 . 1 1 238 238 PRO C C 13 178.4 0.2 . 1 . . . . 238 PRO C . 16566 1 299 . 1 1 238 238 PRO CA C 13 65.9 0.2 . 1 . . . . 238 PRO CA . 16566 1 300 . 1 1 238 238 PRO CB C 13 31.4 0.2 . 1 . . . . 238 PRO CB . 16566 1 301 . 1 1 239 239 GLU C C 13 176.2 0.2 . 1 . . . . 239 GLU C . 16566 1 302 . 1 1 239 239 GLU CB C 13 30.0 0.2 . 1 . . . . 239 GLU CB . 16566 1 303 . 1 1 239 239 GLU CD C 13 182.5 0.2 . 1 . . . . 239 GLU CD . 16566 1 304 . 1 1 243 243 ILE C C 13 179.8 0.2 . 1 . . . . 243 ILE C . 16566 1 305 . 1 1 243 243 ILE CA C 13 66.2 0.2 . 1 . . . . 243 ILE CA . 16566 1 306 . 1 1 243 243 ILE CB C 13 37.7 0.2 . 1 . . . . 243 ILE CB . 16566 1 307 . 1 1 244 244 ILE CA C 13 65.7 0.2 . 1 . . . . 244 ILE CA . 16566 1 308 . 1 1 244 244 ILE CB C 13 37.6 0.2 . 1 . . . . 244 ILE CB . 16566 1 309 . 1 1 245 245 ASN CA C 13 54.2 0.2 . 1 . . . . 245 ASN CA . 16566 1 310 . 1 1 245 245 ASN CB C 13 39.8 0.2 . 1 . . . . 245 ASN CB . 16566 1 311 . 1 1 246 246 SER CA C 13 61.9 0.2 . 1 . . . . 246 SER CA . 16566 1 312 . 1 1 246 246 SER CB C 13 64.0 0.2 . 1 . . . . 246 SER CB . 16566 1 313 . 1 1 247 247 ARG CA C 13 55.0 0.2 . 1 . . . . 247 ARG CA . 16566 1 314 . 1 1 247 247 ARG CB C 13 29.1 0.2 . 1 . . . . 247 ARG CB . 16566 1 315 . 1 1 248 248 ASN CA C 13 55.0 0.2 . 1 . . . . 248 ASN CA . 16566 1 316 . 1 1 248 248 ASN CB C 13 38.9 0.2 . 1 . . . . 248 ASN CB . 16566 1 stop_ save_