data_16566 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; D-G3P-bound WT yeast Triosephosphate Isomerase (TIM) ; _BMRB_accession_number 16566 _BMRB_flat_file_name bmr16566.str _Entry_type original _Submission_date 2009-10-19 _Accession_date 2009-10-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Yimin . . 2 Lorieau Justin . . 3 McDermott Ann E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 296 "15N chemical shifts" 20 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-05 update BMRB 'completed entry citation' 2009-12-03 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16565 'apo form of WT_yeast_TIM' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19854202 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Yimin . . 2 Lorieau Justin . . 3 McDermott Ann E. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 397 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 233 _Page_last 248 _Year 2010 _Details . loop_ _Keyword 'conformational change' 'crystal packing' 'sequential assignment' 'solid-state NMR' 'triosephosphate isomerase' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'WT yeast TIM homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'WT TIM chain 1' $WT_yeast_TIM_homodimer 'WT TIM chain 2' $WT_yeast_TIM_homodimer 'G3P, 1' $G3P 'G3P, 2' $G3P stop_ _System_molecular_weight 26620 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_WT_yeast_TIM_homodimer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common WT_yeast_TIM_homodimer _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 248 _Mol_residue_sequence ; MARTFFVGGNFKLNGSKQSI KEIVERLNTASIPENVEVVI CPPATYLDYSVSLVKKPQVT VGAQNAYLKASGAFTGENSV DQIKDVGAKWVILGHSERRS YFHEDDKFIADKTKFALGQG VGVILCIGETLEEKKAGKTL DVVERQLNAVLEEVKDWTNV VVAYEPVWAIGTGLAATPED AQDIHASIRKFLASKLGDKA ASELRILYGGSANGSNAVTF KDKADVDGFLVGGASLKPEF VDIINSRN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ARG 4 THR 5 PHE 6 PHE 7 VAL 8 GLY 9 GLY 10 ASN 11 PHE 12 LYS 13 LEU 14 ASN 15 GLY 16 SER 17 LYS 18 GLN 19 SER 20 ILE 21 LYS 22 GLU 23 ILE 24 VAL 25 GLU 26 ARG 27 LEU 28 ASN 29 THR 30 ALA 31 SER 32 ILE 33 PRO 34 GLU 35 ASN 36 VAL 37 GLU 38 VAL 39 VAL 40 ILE 41 CYS 42 PRO 43 PRO 44 ALA 45 THR 46 TYR 47 LEU 48 ASP 49 TYR 50 SER 51 VAL 52 SER 53 LEU 54 VAL 55 LYS 56 LYS 57 PRO 58 GLN 59 VAL 60 THR 61 VAL 62 GLY 63 ALA 64 GLN 65 ASN 66 ALA 67 TYR 68 LEU 69 LYS 70 ALA 71 SER 72 GLY 73 ALA 74 PHE 75 THR 76 GLY 77 GLU 78 ASN 79 SER 80 VAL 81 ASP 82 GLN 83 ILE 84 LYS 85 ASP 86 VAL 87 GLY 88 ALA 89 LYS 90 TRP 91 VAL 92 ILE 93 LEU 94 GLY 95 HIS 96 SER 97 GLU 98 ARG 99 ARG 100 SER 101 TYR 102 PHE 103 HIS 104 GLU 105 ASP 106 ASP 107 LYS 108 PHE 109 ILE 110 ALA 111 ASP 112 LYS 113 THR 114 LYS 115 PHE 116 ALA 117 LEU 118 GLY 119 GLN 120 GLY 121 VAL 122 GLY 123 VAL 124 ILE 125 LEU 126 CYS 127 ILE 128 GLY 129 GLU 130 THR 131 LEU 132 GLU 133 GLU 134 LYS 135 LYS 136 ALA 137 GLY 138 LYS 139 THR 140 LEU 141 ASP 142 VAL 143 VAL 144 GLU 145 ARG 146 GLN 147 LEU 148 ASN 149 ALA 150 VAL 151 LEU 152 GLU 153 GLU 154 VAL 155 LYS 156 ASP 157 TRP 158 THR 159 ASN 160 VAL 161 VAL 162 VAL 163 ALA 164 TYR 165 GLU 166 PRO 167 VAL 168 TRP 169 ALA 170 ILE 171 GLY 172 THR 173 GLY 174 LEU 175 ALA 176 ALA 177 THR 178 PRO 179 GLU 180 ASP 181 ALA 182 GLN 183 ASP 184 ILE 185 HIS 186 ALA 187 SER 188 ILE 189 ARG 190 LYS 191 PHE 192 LEU 193 ALA 194 SER 195 LYS 196 LEU 197 GLY 198 ASP 199 LYS 200 ALA 201 ALA 202 SER 203 GLU 204 LEU 205 ARG 206 ILE 207 LEU 208 TYR 209 GLY 210 GLY 211 SER 212 ALA 213 ASN 214 GLY 215 SER 216 ASN 217 ALA 218 VAL 219 THR 220 PHE 221 LYS 222 ASP 223 LYS 224 ALA 225 ASP 226 VAL 227 ASP 228 GLY 229 PHE 230 LEU 231 VAL 232 GLY 233 GLY 234 ALA 235 SER 236 LEU 237 LYS 238 PRO 239 GLU 240 PHE 241 VAL 242 ASP 243 ILE 244 ILE 245 ASN 246 SER 247 ARG 248 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16565 WT_yeast_TIM_homodimer 100.00 248 100.00 100.00 1.16e-178 BMRB 17122 TIM 99.60 247 98.79 99.60 3.31e-175 PDB 1I45 "Yeast Triosephosphate Isomerase (Mutant)" 100.00 248 98.79 99.60 8.45e-176 PDB 1NEY "Triosephosphate Isomerase In Complex With Dhap" 99.60 247 98.79 99.60 9.05e-175 PDB 1NF0 "Triosephosphate Isomerase In Complex With Dhap" 99.60 247 98.79 99.60 9.05e-175 PDB 1YPI "Structure Of Yeast Triosephosphate Isomerase At 1.9- Angstroms Resolution" 99.60 247 100.00 100.00 1.14e-177 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 1.14e-177 PDB 3YPI "Electrophilic Catalysis In Triosephosphase Isomerase: The Role Of Histidine-95" 99.60 247 99.60 99.60 1.20e-176 PDB 4FF7 "Structure Of C126s Mutant Of Saccharomyces Cerevisiae Triosephosphate Isomerase" 100.00 248 99.60 99.60 1.54e-177 PDB 7TIM "Structure Of The Triosephosphate Isomerase- Phosphoglycolohydroxamate Complex: An Analogue Of The Intermediate On The Reaction " 99.60 247 100.00 100.00 1.14e-177 DBJ GAA22287 "K7_Tpi1p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 248 100.00 100.00 1.16e-178 EMBL CAA89080 "Tpi1p [Saccharomyces cerevisiae]" 100.00 248 100.00 100.00 1.16e-178 EMBL CAY78558 "Tpi1p [Saccharomyces cerevisiae EC1118]" 100.00 248 100.00 100.00 1.16e-178 GB AAA88757 "triose phosphate isomerase [Saccharomyces cerevisiae]" 100.00 248 100.00 100.00 1.16e-178 GB AAS55980 "YDR050C [Saccharomyces cerevisiae]" 100.00 248 100.00 100.00 1.16e-178 GB AHY75046 "Tpi1p [Saccharomyces cerevisiae YJM993]" 100.00 248 100.00 100.00 1.16e-178 GB AJP37778 "Tpi1p [Saccharomyces cerevisiae YJM1078]" 100.00 248 100.00 100.00 1.16e-178 GB AJU57896 "Tpi1p [Saccharomyces cerevisiae YJM189]" 100.00 248 100.00 100.00 1.16e-178 REF NP_010335 "triose-phosphate isomerase TPI1 [Saccharomyces cerevisiae S288c]" 100.00 248 100.00 100.00 1.16e-178 SP P00942 "RecName: Full=Triosephosphate isomerase; Short=TIM; AltName: Full=Triose-phosphate isomerase" 100.00 248 100.00 100.00 1.16e-178 TPG DAA11897 "TPA: triose-phosphate isomerase TPI1 [Saccharomyces cerevisiae S288c]" 100.00 248 100.00 100.00 1.16e-178 stop_ save_ ############# # Ligands # ############# save_G3P _Saveframe_category ligand _Mol_type non-polymer _Name_common "G3P (SN-GLYCEROL-3-PHOSPHATE)" _BMRB_code . _PDB_code G3P _Molecular_mass 172.074 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _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 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O1 O1 O . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? C3 C3 C . 0 . ? O1P O1P O . 0 . ? O4P O4P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? P P P . 0 . ? HO1 HO1 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H2 H2 H . 0 . ? HO2 HO2 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? HOP3 HOP3 H . 0 . ? HOP4 HOP4 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O1 C1 ? ? SING C1 C2 ? ? SING C2 O2 ? ? SING C2 C3 ? ? SING C3 O1P ? ? SING O1P P ? ? SING O4P P ? ? DOUB O2P P ? ? SING O3P P ? ? SING O1 HO1 ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING C2 H2 ? ? SING O2 HO2 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING O3P HOP3 ? ? SING O4P HOP4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $WT_yeast_TIM_homodimer 'E. coli' 562 Eubacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $WT_yeast_TIM_homodimer 'recombinant technology' . Escherichia coli . pKK223-3 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type microcrystals _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WT_yeast_TIM_homodimer 7 mM '[U-100% 13C; U-100% 15N]' $G3P 35 mM 'natural abundance' Tris-HCl 50 mM 'natural abundance' NaCl 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_13C-13C_DARR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR' _Sample_label $sample_1 save_ save_2D_15N-13C_DCP_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-13C DCP' _Sample_label $sample_1 save_ save_3D_15N-13C-13C_DCP-DARR_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-13C-13C DCP-DARR' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _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_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.8 . pH pressure 1 . atm temperature 277 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl carbon' ppm 40.26 internal direct . . . 1.0 DSS N 15 'methyl carbon' ppm 40.26 internal indirect . . . 0.40297969151024825976999280014533 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 13C-13C DARR' '2D 15N-13C DCP' '3D 15N-13C-13C DCP-DARR' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'WT TIM chain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 4 4 THR C C 173.5 0.2 1 2 4 4 THR CA C 64.1 0.2 1 3 4 4 THR CB C 69.4 0.2 1 4 4 4 THR CG2 C 23.9 0.2 1 5 5 5 PHE CB C 39.3 0.2 1 6 5 5 PHE CG C 139.5 0.2 1 7 9 9 GLY C C 171.5 0.2 1 8 9 9 GLY CA C 45.5 0.2 1 9 10 10 ASN CA C 51.1 0.2 1 10 10 10 ASN N N 124.6 0.3 1 11 11 11 PHE CA C 56.5 0.2 1 12 14 14 ASN C C 172.8 0.2 1 13 14 14 ASN CA C 52.8 0.2 1 14 15 15 GLY C C 171.2 0.2 1 15 15 15 GLY CA C 42.9 0.2 1 16 16 16 SER C C 174.3 0.2 1 17 16 16 SER CA C 55.0 0.2 1 18 16 16 SER CB C 67.0 0.2 1 19 16 16 SER N N 115.1 0.3 1 20 17 17 LYS C C 179.8 0.2 1 21 17 17 LYS CA C 62.2 0.2 1 22 17 17 LYS CB C 30.9 0.2 1 23 20 20 ILE CA C 65.2 0.2 1 24 20 20 ILE CB C 36.8 0.2 1 25 23 23 ILE C C 178.9 0.2 1 26 23 23 ILE CA C 65.6 0.2 1 27 23 23 ILE CB C 38.9 0.2 1 28 23 23 ILE CG2 C 15.9 0.2 1 29 23 23 ILE N N 120.7 0.3 1 30 28 28 ASN CA C 55.2 0.2 1 31 28 28 ASN CB C 38.5 0.2 1 32 29 29 THR C C 174.2 0.2 1 33 29 29 THR CA C 61.0 0.2 1 34 29 29 THR CB C 70.0 0.2 1 35 29 29 THR CG2 C 21.6 0.2 1 36 29 29 THR N N 109.4 0.3 1 37 30 30 ALA C C 177.0 0.2 1 38 30 30 ALA CA C 52.1 0.2 1 39 30 30 ALA CB C 20.2 0.2 1 40 31 31 SER CA C 57.5 0.2 1 41 31 31 SER CB C 62.4 0.2 1 42 32 32 ILE CB C 42.1 0.2 1 43 32 32 ILE CD1 C 14.9 0.2 1 44 32 32 ILE CG2 C 17.6 0.2 1 45 33 33 PRO CA C 62.3 0.2 1 46 33 33 PRO CB C 32.4 0.2 1 47 34 34 GLU C C 177.5 0.2 1 48 34 34 GLU CB C 30.2 0.2 1 49 34 34 GLU CD C 183.9 0.2 1 50 37 37 GLU C C 172.7 0.2 1 51 37 37 GLU CA C 55.7 0.2 1 52 38 38 VAL N N 124.3 0.3 1 53 43 43 PRO CA C 62.7 0.2 1 54 43 43 PRO CB C 33.5 0.2 1 55 44 44 ALA C C 178.7 0.2 1 56 44 44 ALA CA C 54.8 0.2 1 57 44 44 ALA CB C 17.1 0.2 1 58 45 45 THR CA C 64.2 0.2 1 59 45 45 THR CB C 69.5 0.2 1 60 45 45 THR CG2 C 21.7 0.2 1 61 45 45 THR N N 111.8 0.3 1 62 47 47 LEU CA C 60.0 0.2 1 63 47 47 LEU CB C 43.3 0.2 1 64 49 49 TYR CA C 60.4 0.2 1 65 49 49 TYR CB C 39.9 0.2 1 66 51 51 VAL C C 179.5 0.2 1 67 51 51 VAL CA C 67.3 0.2 1 68 51 51 VAL CB C 31.0 0.2 1 69 53 53 LEU C C 178.7 0.2 1 70 53 53 LEU CA C 55.0 0.2 1 71 53 53 LEU CB C 45.3 0.2 1 72 54 54 VAL CA C 65.6 0.2 1 73 54 54 VAL CB C 32.3 0.2 1 74 56 56 LYS CA C 52.6 0.2 1 75 56 56 LYS CB C 34.3 0.2 1 76 60 60 THR C C 172.6 0.2 1 77 60 60 THR CA C 59.7 0.2 1 78 60 60 THR CB C 73.1 0.2 1 79 60 60 THR CG2 C 23.3 0.2 1 80 62 62 GLY CA C 45.0 0.2 1 81 62 62 GLY N N 114.2 0.3 1 82 63 63 ALA C C 178.3 0.2 1 83 63 63 ALA CA C 48.6 0.2 1 84 63 63 ALA CB C 23.2 0.2 1 85 63 63 ALA N N 117.3 0.3 1 86 64 64 GLN C C 173.5 0.2 1 87 65 65 ASN C C 173.5 0.2 1 88 65 65 ASN CA C 53.2 0.2 1 89 65 65 ASN N N 104.7 0.3 1 90 66 66 ALA C C 174.4 0.2 1 91 66 66 ALA CA C 52.0 0.2 1 92 66 66 ALA CB C 21.8 0.2 1 93 68 68 LEU C C 171.0 0.2 1 94 68 68 LEU CA C 53.8 0.2 1 95 68 68 LEU CB C 38.8 0.2 1 96 69 69 LYS CB C 36.4 0.2 1 97 69 69 LYS CA C 53.3 0.2 1 98 69 69 LYS N N 112.3 0.3 1 99 70 70 ALA C C 178.2 0.2 1 100 70 70 ALA CA C 53.1 0.2 1 101 70 70 ALA CB C 20.3 0.2 1 102 71 71 SER C C 172.7 0.2 1 103 71 71 SER CA C 56.2 0.2 1 104 71 71 SER CB C 65.8 0.2 1 105 73 73 ALA C C 174.3 0.2 1 106 73 73 ALA CA C 50.7 0.2 1 107 73 73 ALA CB C 15.5 0.2 1 108 74 74 PHE CA C 54.1 0.2 1 109 74 74 PHE CB C 38.8 0.2 1 110 75 75 THR C C 175.8 0.2 1 111 75 75 THR CA C 66.9 0.2 1 112 75 75 THR CB C 70.1 0.2 1 113 75 75 THR CG2 C 21.1 0.2 1 114 76 76 GLY CA C 46.2 0.2 1 115 76 76 GLY N N 111.4 0.3 1 116 77 77 GLU C C 175.7 0.2 1 117 77 77 GLU CB C 32.4 0.2 1 118 78 78 ASN CA C 51.1 0.2 1 119 78 78 ASN CB C 38.5 0.2 1 120 79 79 SER CA C 52.9 0.2 1 121 79 79 SER CB C 64.6 0.2 1 122 83 83 ILE CA C 65.4 0.2 1 123 83 83 ILE CB C 38.1 0.2 1 124 88 88 ALA CA C 51.9 0.2 1 125 88 88 ALA CB C 20.0 0.2 1 126 93 93 LEU CA C 53.0 0.2 1 127 93 93 LEU CB C 46.1 0.2 1 128 94 94 GLY C C 173.3 0.2 1 129 94 94 GLY CA C 45.4 0.2 1 130 95 95 HIS CB C 31.6 0.2 1 131 95 95 HIS CD2 C 117.4 0.2 1 132 95 95 HIS CE1 C 137.4 0.2 1 133 99 99 ARG CA C 59.1 0.2 1 134 99 99 ARG CB C 30.2 0.2 1 135 100 100 SER CA C 59.0 0.2 1 136 100 100 SER CB C 63.0 0.2 1 137 101 101 TYR CA C 60.0 0.2 1 138 101 101 TYR CB C 38.3 0.2 1 139 102 102 PHE CA C 57.3 0.2 1 140 102 102 PHE CB C 38.8 0.2 1 141 103 103 HIS C C 174.3 0.2 1 142 103 103 HIS CB C 26.2 0.2 1 143 103 103 HIS CD2 C 118.3 0.2 1 144 103 103 HIS CG C 132.9 0.2 1 145 104 104 GLU C C 175.2 0.2 1 146 104 104 GLU CA C 58.7 0.2 1 147 104 104 GLU CB C 29.0 0.2 1 148 104 104 GLU CD C 182.1 0.2 1 149 104 104 GLU CG C 38.2 0.2 1 150 105 105 ASP CB C 42.9 0.2 1 151 105 105 ASP CA C 51.8 0.2 1 152 109 109 ILE C C 179.5 0.2 1 153 109 109 ILE CA C 64.4 0.2 1 154 109 109 ILE CB C 37.3 0.2 1 155 110 110 ALA C C 178.8 0.2 1 156 110 110 ALA CA C 56.3 0.2 1 157 110 110 ALA CB C 19.6 0.2 1 158 110 110 ALA N N 127.8 0.3 1 159 111 111 ASP C C 181.2 0.2 1 160 111 111 ASP CB C 40.7 0.2 1 161 117 117 LEU C C 183.2 0.2 1 162 117 117 LEU CA C 56.6 0.2 1 163 117 117 LEU CB C 42.1 0.2 1 164 118 118 GLY N N 108.5 0.3 1 165 119 119 GLN CA C 53.7 0.2 1 166 119 119 GLN CB C 30.1 0.2 1 167 123 123 VAL CA C 59.6 0.2 1 168 123 123 VAL CB C 36.7 0.2 1 169 127 127 ILE CA C 59.6 0.2 1 170 127 127 ILE CB C 42.0 0.2 1 171 128 128 GLY C C 172.1 0.2 1 172 128 128 GLY CA C 46.1 0.2 1 173 129 129 GLU CA C 54.9 0.2 1 174 129 129 GLU CB C 31.0 0.2 1 175 130 130 THR C C 176.2 0.2 1 176 130 130 THR CA C 60.8 0.2 1 177 130 130 THR CB C 71.5 0.2 1 178 130 130 THR CG2 C 21.9 0.2 1 179 134 134 LYS C C 181.5 0.2 1 180 135 135 LYS N N 121.4 0.3 1 181 136 136 ALA C C 177.4 0.2 1 182 136 136 ALA CA C 51.9 0.2 1 183 136 136 ALA CB C 19.2 0.2 1 184 137 137 GLY C C 176.5 0.2 1 185 137 137 GLY CA C 45.9 0.2 1 186 142 142 VAL CA C 67.0 0.2 1 187 142 142 VAL CB C 31.7 0.2 1 188 146 146 GLN CD C 182.4 0.2 1 189 146 146 GLN CA C 59.4 0.2 1 190 146 146 GLN CB C 29.3 0.2 1 191 147 147 LEU CA C 57.7 0.2 1 192 147 147 LEU CB C 42.7 0.2 1 193 148 148 ASN CA C 56.1 0.2 1 194 148 148 ASN CB C 38.3 0.2 1 195 149 149 ALA C C 179.2 0.2 1 196 149 149 ALA CB C 18.5 0.2 1 197 156 156 ASP CA C 52.3 0.2 1 198 156 156 ASP CB C 42.1 0.2 1 199 158 158 THR C C 175.5 0.2 1 200 158 158 THR CA C 67.7 0.2 1 201 158 158 THR CB C 69.1 0.2 1 202 158 158 THR CG2 C 21.1 0.2 1 203 159 159 ASN CA C 52.0 0.2 1 204 159 159 ASN CB C 38.3 0.2 1 205 163 163 ALA C C 174.0 0.2 1 206 163 163 ALA CA C 49.9 0.2 1 207 163 163 ALA CB C 20.8 0.2 1 208 163 163 ALA N N 131.2 0.3 1 209 168 168 TRP CA C 56.3 0.2 1 210 168 168 TRP CB C 28.7 0.2 1 211 168 168 TRP CD1 C 126.2 0.3 1 212 169 169 ALA CA C 51.8 0.2 1 213 169 169 ALA CB C 18.2 0.2 1 214 170 170 ILE CA C 60.6 0.2 1 215 170 170 ILE CB C 37.1 0.2 1 216 172 172 THR C C 175.1 0.2 1 217 172 172 THR CA C 61.7 0.2 1 218 172 172 THR CB C 71.1 0.2 1 219 172 172 THR CG2 C 22.0 0.2 1 220 172 172 THR N N 108.0 0.3 1 221 173 173 GLY CA C 44.8 0.2 1 222 175 175 ALA C C 177.3 0.2 1 223 175 175 ALA CA C 51.9 0.2 1 224 175 175 ALA CB C 21.4 0.2 1 225 176 176 ALA C C 179.9 0.2 1 226 176 176 ALA CA C 51.2 0.2 1 227 176 176 ALA CB C 20.3 0.2 1 228 177 177 THR CA C 59.3 0.2 1 229 177 177 THR CB C 68.5 0.2 1 230 177 177 THR CG2 C 22.9 0.2 1 231 184 184 ILE CA C 62.5 0.2 1 232 184 184 ILE CB C 37.4 0.2 1 233 184 184 ILE CG1 C 29.4 0.2 1 234 185 185 HIS CB C 28.8 0.2 1 235 185 185 HIS CD2 C 119.3 0.2 1 236 185 185 HIS CG C 128.9 0.2 1 237 186 186 ALA C C 181.6 0.2 1 238 186 186 ALA CA C 55.5 0.2 1 239 186 186 ALA CB C 17.8 0.2 1 240 187 187 SER CA C 63.0 0.2 1 241 187 187 SER CB C 64.3 0.2 1 242 193 193 ALA C C 180.7 0.2 1 243 193 193 ALA CA C 54.5 0.2 1 244 193 193 ALA CB C 17.3 0.2 1 245 199 199 LYS C C 179.5 0.2 1 246 199 199 LYS CB C 31.5 0.2 1 247 200 200 ALA C C 181.8 0.2 1 248 200 200 ALA CA C 54.8 0.2 1 249 200 200 ALA CB C 19.2 0.2 1 250 201 201 ALA C C 178.3 0.2 1 251 201 201 ALA CB C 17.8 0.2 1 252 203 203 GLU C C 175.8 0.2 1 253 203 203 GLU CA C 56.4 0.2 1 254 203 203 GLU CB C 30.7 0.2 1 255 203 203 GLU CD C 183.7 0.2 1 256 204 204 LEU CA C 54.9 0.2 1 257 204 204 LEU CB C 43.7 0.2 1 258 209 209 GLY C C 170.0 0.2 1 259 209 209 GLY CA C 44.6 0.2 1 260 210 210 GLY C C 176.8 0.2 1 261 210 210 GLY CA C 48.5 0.2 1 262 210 210 GLY N N 122.2 0.3 1 263 211 211 SER CA C 59.3 0.2 1 264 211 211 SER CB C 61.7 0.2 1 265 212 212 ALA CA C 51.2 0.2 1 266 212 212 ALA CB C 20.6 0.2 1 267 213 213 ASN CA C 52.0 0.2 1 268 213 213 ASN CB C 39.6 0.2 1 269 217 217 ALA C C 181.6 0.2 1 270 217 217 ALA CA C 57.1 0.2 1 271 217 217 ALA CB C 17.5 0.2 1 272 219 219 THR CA C 63.9 0.2 1 273 219 219 THR CB C 68.6 0.2 1 274 219 219 THR CG2 C 22.3 0.2 1 275 223 223 LYS C C 176.6 0.2 1 276 223 223 LYS CA C 53.6 0.2 1 277 223 223 LYS CB C 28.4 0.2 1 278 224 224 ALA C C 178.0 0.2 1 279 224 224 ALA CA C 54.9 0.2 1 280 224 224 ALA CB C 19.9 0.2 1 281 224 224 ALA N N 129.2 0.3 1 282 226 226 VAL C C 175.3 0.2 1 283 226 226 VAL CB C 30.9 0.2 1 284 227 227 ASP C C 173.4 0.2 1 285 228 228 GLY C C 171.8 0.2 1 286 228 228 GLY CA C 44.4 0.2 1 287 228 228 GLY N N 102.5 0.3 1 288 229 229 PHE CB C 45.9 0.2 1 289 229 229 PHE CG C 139.0 0.2 1 290 229 229 PHE N N 112.9 0.3 1 291 232 232 GLY C C 175.2 0.2 1 292 232 232 GLY CA C 44.0 0.2 1 293 234 234 ALA C C 178.1 0.2 1 294 234 234 ALA CA C 54.6 0.2 1 295 234 234 ALA CB C 17.3 0.2 1 296 235 235 SER C C 173.4 0.2 1 297 235 235 SER CB C 64.3 0.2 1 298 238 238 PRO C C 178.4 0.2 1 299 238 238 PRO CA C 65.9 0.2 1 300 238 238 PRO CB C 31.4 0.2 1 301 239 239 GLU C C 176.2 0.2 1 302 239 239 GLU CB C 30.0 0.2 1 303 239 239 GLU CD C 182.5 0.2 1 304 243 243 ILE C C 179.8 0.2 1 305 243 243 ILE CA C 66.2 0.2 1 306 243 243 ILE CB C 37.7 0.2 1 307 244 244 ILE CA C 65.7 0.2 1 308 244 244 ILE CB C 37.6 0.2 1 309 245 245 ASN CA C 54.2 0.2 1 310 245 245 ASN CB C 39.8 0.2 1 311 246 246 SER CA C 61.9 0.2 1 312 246 246 SER CB C 64.0 0.2 1 313 247 247 ARG CA C 55.0 0.2 1 314 247 247 ARG CB C 29.1 0.2 1 315 248 248 ASN CA C 55.0 0.2 1 316 248 248 ASN CB C 38.9 0.2 1 stop_ save_