data_18495 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H chemical shifts of Thermolysin 205-316 fragment ; _BMRB_accession_number 18495 _BMRB_flat_file_name bmr18495.str _Entry_type original _Submission_date 2012-05-31 _Accession_date 2012-05-31 _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 Conejero-Lara Francisco . . 2 Gonzalez Carlos . . 3 Rico Manuel . . 4 Jimenez 'M Angeles' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 626 "13C chemical shifts" 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 18491 'Th255-316 dimer' stop_ _Original_release_date 2012-05-31 save_ ############################# # Citation for this entry # ############################# save_entry_citation_2 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR solution structure of the C-terminal fragment 255-316 of Thermolysin: A dimer formed by subunits having native structure ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7993910 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rico Manuel . . 2 Jimenez 'M Angeles' . . 3 Gonzalez Carlos . . 4 'de Filippis' Vincenzo . . 5 Fontana Angelo . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 33 _Journal_issue 49 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14834 _Page_last 14847 _Year 1994 _Details . loop_ _Keyword 'dimer structure' 'protein fragment' thermolysin stop_ save_ ####################################### # Cited references within the entry # ####################################### save_entry_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; NMR solution structure of the 205-316 C-terminal fragment of Thermolysin. An example of dimerization coupled to partial unfolding. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9305992 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Conejero-Lara Francisco . . 2 Gonzalez Carlos . . 3 Jimenez 'M Angeles' . . 4 Padmanabhan S. . . 5 Mateo Pedro L. . 6 Rico Manuel . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 36 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 11975 _Page_last 11983 _Year 1997 _Details . loop_ _Keyword 'dimer structure' 'protein fragment' 'protein unfolding' thermolysin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Th205-316 dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Th205-316, chain 1' $Th205-316 'Th205-316, chain 2' $Th205-316 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; Homodimer Symmetric Two identical subunits Residues 205-260 are disordered. ; save_ ######################## # Monomeric polymers # ######################## save_Th205-316 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Th205-316 _Molecular_mass 11949.3 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; MSDPAKYGDPDHYSKRYTGT QDNGGVHINSGIINKAAYLI SQGGTHYGVSVVGIGRDKLG KIFYRALTQYLTPTSNFSQL RAAAVQSATDLYGSTSQEVA SVKQAFDAVGVK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 205 MET 2 206 SER 3 207 ASP 4 208 PRO 5 209 ALA 6 210 LYS 7 211 TYR 8 212 GLY 9 213 ASP 10 214 PRO 11 215 ASP 12 216 HIS 13 217 TYR 14 218 SER 15 219 LYS 16 220 ARG 17 221 TYR 18 222 THR 19 223 GLY 20 224 THR 21 225 GLN 22 226 ASP 23 227 ASN 24 228 GLY 25 229 GLY 26 230 VAL 27 231 HIS 28 232 ILE 29 233 ASN 30 234 SER 31 235 GLY 32 236 ILE 33 237 ILE 34 238 ASN 35 239 LYS 36 240 ALA 37 241 ALA 38 242 TYR 39 243 LEU 40 244 ILE 41 245 SER 42 246 GLN 43 247 GLY 44 248 GLY 45 249 THR 46 250 HIS 47 251 TYR 48 252 GLY 49 253 VAL 50 254 SER 51 255 VAL 52 256 VAL 53 257 GLY 54 258 ILE 55 259 GLY 56 260 ARG 57 261 ASP 58 262 LYS 59 263 LEU 60 264 GLY 61 265 LYS 62 266 ILE 63 267 PHE 64 268 TYR 65 269 ARG 66 270 ALA 67 271 LEU 68 272 THR 69 273 GLN 70 274 TYR 71 275 LEU 72 276 THR 73 277 PRO 74 278 THR 75 279 SER 76 280 ASN 77 281 PHE 78 282 SER 79 283 GLN 80 284 LEU 81 285 ARG 82 286 ALA 83 287 ALA 84 288 ALA 85 289 VAL 86 290 GLN 87 291 SER 88 292 ALA 89 293 THR 90 294 ASP 91 295 LEU 92 296 TYR 93 297 GLY 94 298 SER 95 299 THR 96 300 SER 97 301 GLN 98 302 GLU 99 303 VAL 100 304 ALA 101 305 SER 102 306 VAL 103 307 LYS 104 308 GLN 105 309 ALA 106 310 PHE 107 311 ASP 108 312 ALA 109 313 VAL 110 314 GLY 111 315 VAL 112 316 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Th205-316 'Bacillus thermoproteolyticus' 1427 Bacteria . Bacillus thermoproteolyticus 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 $Th205-316 'Limited proteolysis' . Not applicable . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Th205-316 1 mM 'natural abundance' TSP 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Th205-316 1 mM 'natural abundance' TSP 0.1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_UXNMR _Saveframe_category software _Name UXNMR _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 . pH pressure 1 . atm temperature 298 . 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 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.0 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 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Th205-316, 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 1 205 1 MET HA H 4.24 0.01 1 2 205 1 MET HB2 H 2.24 0.01 1 3 205 1 MET HB3 H 2.24 0.01 1 4 205 1 MET HG2 H 2.68 0.01 1 5 205 1 MET HG3 H 2.68 0.01 1 6 206 2 SER H H 8.81 0.01 1 7 206 2 SER HA H 4.55 0.01 1 8 206 2 SER HB2 H 3.85 0.01 1 9 206 2 SER HB3 H 3.90 0.01 1 10 207 3 ASP H H 8.56 0.01 1 11 207 3 ASP HA H 4.92 0.01 1 12 207 3 ASP HB2 H 2.61 0.01 2 13 207 3 ASP HB3 H 2.82 0.01 2 14 208 4 PRO HA H 4.37 0.01 1 15 208 4 PRO HB2 H 1.97 0.01 2 16 208 4 PRO HB3 H 2.31 0.01 2 17 208 4 PRO HG2 H 2.04 0.01 1 18 208 4 PRO HG3 H 2.04 0.01 1 19 208 4 PRO HD2 H 3.84 0.01 2 20 208 4 PRO HD3 H 3.90 0.01 2 21 209 5 ALA H H 8.31 0.01 1 22 209 5 ALA HA H 4.24 0.01 1 23 209 5 ALA HB H 1.37 0.01 1 24 210 6 LYS H H 7.96 0.01 1 25 210 6 LYS HA H 4.22 0.01 1 26 210 6 LYS HB2 H 1.63 0.01 2 27 210 6 LYS HB3 H 1.69 0.01 2 28 210 6 LYS HG2 H 1.21 0.01 2 29 210 6 LYS HG3 H 1.31 0.01 2 30 210 6 LYS HD2 H 1.62 0.01 1 31 210 6 LYS HD3 H 1.62 0.01 1 32 210 6 LYS HE2 H 2.97 0.01 1 33 210 6 LYS HE3 H 2.97 0.01 1 34 211 7 TYR H H 8.04 0.01 1 35 211 7 TYR HA H 4.57 0.01 1 36 211 7 TYR HB2 H 2.92 0.01 2 37 211 7 TYR HB3 H 3.11 0.01 2 38 211 7 TYR HD1 H 7.13 0.01 3 39 211 7 TYR HD2 H 7.13 0.01 3 40 211 7 TYR HE1 H 6.94 0.01 3 41 211 7 TYR HE2 H 6.94 0.01 3 42 212 8 GLY H H 8.20 0.01 1 43 212 8 GLY HA2 H 3.91 0.01 1 44 212 8 GLY HA3 H 3.91 0.01 1 45 213 9 ASP H H 8.19 0.01 1 46 213 9 ASP HA H 4.92 0.01 1 47 213 9 ASP HB2 H 2.64 0.01 2 48 213 9 ASP HB3 H 2.79 0.01 2 49 214 10 PRO HA H 4.35 0.01 1 50 214 10 PRO HB2 H 1.95 0.01 2 51 214 10 PRO HB3 H 2.28 0.01 2 52 214 10 PRO HG2 H 2.01 0.01 1 53 214 10 PRO HG3 H 2.01 0.01 1 54 214 10 PRO HD2 H 3.83 0.01 2 55 214 10 PRO HD3 H 3.86 0.01 2 56 215 11 ASP H H 8.35 0.01 1 57 215 11 ASP HA H 4.57 0.01 1 58 215 11 ASP HB2 H 2.63 0.01 2 59 215 11 ASP HB3 H 2.67 0.01 2 60 216 12 HIS H H 8.13 0.01 1 61 216 12 HIS HA H 4.56 0.01 1 62 216 12 HIS HB2 H 3.11 0.01 2 63 216 12 HIS HB3 H 3.20 0.01 2 64 216 12 HIS HD2 H 7.09 0.01 1 65 216 12 HIS HE1 H 8.56 0.01 1 66 217 13 TYR H H 8.21 0.01 1 67 217 13 TYR HA H 4.58 0.01 1 68 217 13 TYR HB2 H 2.98 0.01 2 69 217 13 TYR HB3 H 3.12 0.01 2 70 217 13 TYR HD1 H 7.14 0.01 3 71 217 13 TYR HD2 H 7.14 0.01 3 72 217 13 TYR HE1 H 6.85 0.01 3 73 217 13 TYR HE2 H 6.85 0.01 3 74 218 14 SER H H 8.20 0.01 1 75 218 14 SER HA H 4.40 0.01 1 76 218 14 SER HB2 H 3.87 0.01 2 77 218 14 SER HB3 H 3.90 0.01 2 78 219 15 LYS H H 8.23 0.01 1 79 219 15 LYS HA H 4.30 0.01 1 80 219 15 LYS HB2 H 1.74 0.01 2 81 219 15 LYS HB3 H 1.83 0.01 2 82 219 15 LYS HG2 H 1.44 0.01 1 83 219 15 LYS HG3 H 1.44 0.01 1 84 219 15 LYS HD2 H 1.70 0.01 1 85 219 15 LYS HD3 H 1.70 0.01 1 86 219 15 LYS HE2 H 3.01 0.01 1 87 219 15 LYS HE3 H 3.01 0.01 1 88 220 16 ARG H H 8.18 0.01 1 89 220 16 ARG HA H 4.28 0.01 1 90 220 16 ARG HB2 H 1.72 0.01 1 91 220 16 ARG HB3 H 1.72 0.01 1 92 220 16 ARG HG2 H 1.49 0.01 2 93 220 16 ARG HG3 H 1.53 0.01 2 94 220 16 ARG HD2 H 3.13 0.01 1 95 220 16 ARG HD3 H 3.13 0.01 1 96 221 17 TYR H H 8.32 0.01 1 97 221 17 TYR HA H 4.69 0.01 1 98 221 17 TYR HB2 H 2.97 0.01 2 99 221 17 TYR HB3 H 3.07 0.01 2 100 221 17 TYR HD1 H 7.13 0.01 3 101 221 17 TYR HD2 H 7.13 0.01 3 102 221 17 TYR HE1 H 6.82 0.01 3 103 221 17 TYR HE2 H 6.82 0.01 3 104 222 18 THR H H 8.17 0.01 1 105 222 18 THR HA H 4.36 0.01 1 106 222 18 THR HB H 4.27 0.01 1 107 222 18 THR HG2 H 1.19 0.01 1 108 223 19 GLY H H 7.80 0.01 1 109 223 19 GLY HA2 H 4.02 0.01 1 110 223 19 GLY HA3 H 4.02 0.01 1 111 224 20 THR H H 8.13 0.01 1 112 224 20 THR HA H 4.38 0.01 1 113 224 20 THR HB H 4.27 0.01 1 114 224 20 THR HG2 H 1.23 0.01 1 115 225 21 GLN H H 8.52 0.01 1 116 225 21 GLN HA H 4.38 0.01 1 117 225 21 GLN HB2 H 2.01 0.01 2 118 225 21 GLN HB3 H 2.14 0.01 2 119 225 21 GLN HG2 H 2.36 0.01 1 120 225 21 GLN HG3 H 2.36 0.01 1 121 225 21 GLN HE21 H 6.86 0.01 2 122 225 21 GLN HE22 H 7.53 0.01 2 123 226 22 ASP H H 8.43 0.01 1 124 226 22 ASP HA H 4.65 0.01 1 125 226 22 ASP HB2 H 2.68 0.01 2 126 226 22 ASP HB3 H 2.77 0.01 2 127 227 23 ASN H H 8.50 0.01 1 128 227 23 ASN HA H 4.75 0.01 1 129 227 23 ASN HB2 H 2.83 0.01 2 130 227 23 ASN HB3 H 2.90 0.01 2 131 227 23 ASN HD21 H 6.92 0.01 2 132 227 23 ASN HD22 H 7.62 0.01 2 133 228 24 GLY H H 8.54 0.01 1 134 228 24 GLY HA2 H 3.99 0.01 1 135 228 24 GLY HA3 H 3.99 0.01 1 136 229 25 GLY H H 8.24 0.01 1 137 229 25 GLY HA2 H 3.97 0.01 1 138 229 25 GLY HA3 H 3.97 0.01 1 139 230 26 VAL H H 7.94 0.01 1 140 230 26 VAL HA H 4.07 0.01 1 141 230 26 VAL HB H 2.02 0.01 1 142 230 26 VAL HG1 H 0.89 0.01 1 143 230 26 VAL HG2 H 0.89 0.01 1 144 231 27 HIS H H 8.70 0.01 1 145 231 27 HIS HA H 4.81 0.01 1 146 231 27 HIS HB2 H 3.17 0.01 2 147 231 27 HIS HB3 H 3.26 0.01 2 148 231 27 HIS HD2 H 7.28 0.01 1 149 231 27 HIS HE1 H 8.62 0.01 1 150 232 28 ILE H H 8.29 0.01 1 151 232 28 ILE HA H 4.19 0.01 1 152 232 28 ILE HB H 1.84 0.01 1 153 232 28 ILE HG12 H 1.17 0.01 2 154 232 28 ILE HG13 H 1.41 0.01 2 155 232 28 ILE HG2 H 0.91 0.01 1 156 232 28 ILE HD1 H 0.86 0.01 1 157 233 29 ASN H H 8.66 0.01 1 158 233 29 ASN HA H 4.81 0.01 1 159 233 29 ASN HB2 H 2.81 0.01 2 160 233 29 ASN HB3 H 2.90 0.01 2 161 233 29 ASN HD21 H 6.98 0.01 2 162 233 29 ASN HD22 H 7.67 0.01 2 163 234 30 SER H H 8.40 0.01 1 164 234 30 SER HA H 4.43 0.01 1 165 234 30 SER HB2 H 3.89 0.01 2 166 234 30 SER HB3 H 3.95 0.01 2 167 235 31 GLY H H 8.48 0.01 1 168 235 31 GLY HA2 H 3.99 0.01 1 169 235 31 GLY HA3 H 3.99 0.01 1 170 236 32 ILE H H 7.93 0.01 1 171 236 32 ILE HA H 4.17 0.01 1 172 236 32 ILE HB H 1.86 0.01 1 173 236 32 ILE HG12 H 1.17 0.01 2 174 236 32 ILE HG13 H 1.46 0.01 2 175 236 32 ILE HG2 H 0.89 0.01 1 176 236 32 ILE HD1 H 0.78 0.01 1 177 237 33 ILE H H 8.21 0.01 1 178 237 33 ILE HA H 4.16 0.01 1 179 237 33 ILE HB H 1.86 0.01 1 180 237 33 ILE HG12 H 1.21 0.01 2 181 237 33 ILE HG13 H 1.48 0.01 2 182 237 33 ILE HG2 H 0.89 0.01 1 183 237 33 ILE HD1 H 0.85 0.01 1 184 238 34 ASN H H 8.48 0.01 1 185 238 34 ASN HA H 4.74 0.01 1 186 238 34 ASN HB2 H 2.78 0.01 2 187 238 34 ASN HB3 H 2.88 0.01 2 188 238 34 ASN HD21 H 6.94 0.01 2 189 238 34 ASN HD22 H 7.64 0.01 2 190 239 35 LYS H H 8.37 0.01 1 191 239 35 LYS HA H 4.22 0.01 1 192 239 35 LYS HB2 H 1.77 0.01 2 193 239 35 LYS HB3 H 1.87 0.01 2 194 239 35 LYS HG2 H 1.43 0.01 2 195 239 35 LYS HG3 H 1.49 0.01 2 196 239 35 LYS HD2 H 1.70 0.01 1 197 239 35 LYS HD3 H 1.70 0.01 1 198 239 35 LYS HE2 H 3.01 0.01 1 199 239 35 LYS HE3 H 3.01 0.01 1 200 240 36 ALA H H 8.24 0.01 1 201 240 36 ALA HA H 4.25 0.01 1 202 240 36 ALA HB H 1.38 0.01 1 203 241 37 ALA H H 8.08 0.01 1 204 241 37 ALA HA H 4.21 0.01 1 205 241 37 ALA HB H 1.36 0.01 1 206 242 38 TYR H H 7.92 0.01 1 207 242 38 TYR HA H 4.53 0.01 1 208 242 38 TYR HB2 H 3.02 0.01 2 209 242 38 TYR HB3 H 3.08 0.01 2 210 242 38 TYR HD1 H 7.10 0.01 3 211 242 38 TYR HD2 H 7.10 0.01 3 212 242 38 TYR HE1 H 6.82 0.01 3 213 242 38 TYR HE2 H 6.82 0.01 3 214 243 39 LEU H H 7.99 0.01 1 215 243 39 LEU HA H 4.29 0.01 1 216 243 39 LEU HB2 H 1.64 0.01 1 217 243 39 LEU HB3 H 1.64 0.01 1 218 243 39 LEU HG H 1.54 0.01 1 219 243 39 LEU HD1 H 0.86 0.01 2 220 243 39 LEU HD2 H 0.90 0.01 2 221 244 40 ILE H H 7.99 0.01 1 222 244 40 ILE HA H 4.13 0.01 1 223 244 40 ILE HB H 1.88 0.01 1 224 244 40 ILE HG12 H 1.21 0.01 2 225 244 40 ILE HG13 H 1.50 0.01 2 226 244 40 ILE HG2 H 0.93 0.01 1 227 245 41 SER H H 8.26 0.01 1 228 245 41 SER HA H 4.46 0.01 1 229 245 41 SER HB2 H 3.88 0.01 2 230 245 41 SER HB3 H 3.93 0.01 2 231 246 42 GLN H H 8.35 0.01 1 232 246 42 GLN HA H 4.36 0.01 1 233 246 42 GLN HB2 H 2.00 0.01 2 234 246 42 GLN HB3 H 2.18 0.01 2 235 246 42 GLN HG2 H 2.35 0.01 1 236 246 42 GLN HG3 H 2.35 0.01 1 237 246 42 GLN HE21 H 6.86 0.01 2 238 246 42 GLN HE22 H 7.46 0.01 2 239 247 43 GLY H H 8.37 0.01 1 240 247 43 GLY HA2 H 4.01 0.01 1 241 247 43 GLY HA3 H 4.01 0.01 1 242 248 44 GLY H H 8.28 0.01 1 243 248 44 GLY HA2 H 4.01 0.01 1 244 248 44 GLY HA3 H 4.01 0.01 1 245 249 45 THR H H 8.07 0.01 1 246 249 45 THR HA H 4.26 0.01 1 247 249 45 THR HB H 4.07 0.01 1 248 249 45 THR HG2 H 1.09 0.01 1 249 250 46 HIS H H 8.53 0.01 1 250 250 46 HIS HA H 4.71 0.01 1 251 250 46 HIS HB2 H 3.08 0.01 2 252 250 46 HIS HB3 H 3.20 0.01 2 253 250 46 HIS HD2 H 7.21 0.01 1 254 250 46 HIS HE1 H 8.56 0.01 1 255 251 47 TYR H H 8.32 0.01 1 256 251 47 TYR HA H 4.58 0.01 1 257 251 47 TYR HB2 H 2.92 0.01 2 258 251 47 TYR HB3 H 3.08 0.01 2 259 251 47 TYR HD1 H 7.12 0.01 3 260 251 47 TYR HD2 H 7.12 0.01 3 261 251 47 TYR HE1 H 6.83 0.01 3 262 251 47 TYR HE2 H 6.83 0.01 3 263 252 48 GLY H H 8.39 0.01 1 264 252 48 GLY HA2 H 3.94 0.01 1 265 252 48 GLY HA3 H 3.94 0.01 1 266 253 49 VAL H H 7.98 0.01 1 267 253 49 VAL HA H 4.18 0.01 1 268 253 49 VAL HB H 2.09 0.01 1 269 253 49 VAL HG1 H 0.93 0.01 1 270 253 49 VAL HG2 H 0.93 0.01 1 271 254 50 SER H H 8.43 0.01 1 272 254 50 SER HA H 4.53 0.01 1 273 254 50 SER HB2 H 3.84 0.01 1 274 254 50 SER HB3 H 3.84 0.01 1 275 255 51 VAL H H 8.25 0.01 1 276 255 51 VAL HA H 4.14 0.01 1 277 255 51 VAL HB H 2.08 0.01 1 278 255 51 VAL HG1 H 0.91 0.01 1 279 255 51 VAL HG2 H 0.91 0.01 1 280 256 52 VAL H H 8.22 0.01 1 281 256 52 VAL HA H 4.06 0.01 1 282 256 52 VAL HB H 2.04 0.01 1 283 256 52 VAL HG1 H 0.93 0.01 1 284 256 52 VAL HG2 H 0.93 0.01 1 285 257 53 GLY H H 8.40 0.01 1 286 257 53 GLY HA2 H 3.87 0.01 2 287 257 53 GLY HA3 H 4.05 0.01 2 288 258 54 ILE H H 7.77 0.01 1 289 258 54 ILE HA H 4.35 0.01 1 290 258 54 ILE HB H 1.87 0.01 1 291 258 54 ILE HG12 H 1.38 0.01 2 292 258 54 ILE HG13 H 1.57 0.01 2 293 258 54 ILE HG2 H 0.89 0.01 1 294 258 54 ILE HD1 H 0.77 0.01 1 295 259 55 GLY H H 8.56 0.01 1 296 259 55 GLY HA2 H 3.93 0.01 2 297 259 55 GLY HA3 H 3.96 0.01 2 298 260 56 ARG H H 9.09 0.01 1 299 260 56 ARG HA H 4.04 0.01 1 300 260 56 ARG HB2 H 1.86 0.01 2 301 260 56 ARG HB3 H 2.09 0.01 2 302 260 56 ARG HG2 H 1.64 0.01 1 303 260 56 ARG HG3 H 1.64 0.01 1 304 260 56 ARG HD2 H 2.84 0.01 2 305 260 56 ARG HD3 H 3.13 0.01 2 306 261 57 ASP H H 9.14 0.01 1 307 261 57 ASP HA H 4.01 0.01 1 308 261 57 ASP HB2 H 2.64 0.01 2 309 261 57 ASP HB3 H 2.78 0.01 2 310 262 58 LYS H H 7.54 0.01 1 311 262 58 LYS HA H 4.20 0.01 1 312 262 58 LYS HB2 H 1.98 0.01 1 313 262 58 LYS HB3 H 1.98 0.01 1 314 262 58 LYS HG2 H 1.43 0.01 1 315 262 58 LYS HG3 H 1.43 0.01 1 316 262 58 LYS HD2 H 1.61 0.01 1 317 262 58 LYS HD3 H 1.61 0.01 1 318 262 58 LYS HE2 H 3.02 0.01 1 319 262 58 LYS HE3 H 3.02 0.01 1 320 263 59 LEU H H 8.08 0.01 1 321 263 59 LEU HA H 4.20 0.01 1 322 263 59 LEU HB2 H 2.00 0.01 1 323 263 59 LEU HB3 H 2.00 0.01 1 324 263 59 LEU HG H 1.78 0.01 1 325 263 59 LEU HD1 H 1.09 0.01 2 326 263 59 LEU HD2 H 1.12 0.01 2 327 264 60 GLY H H 8.79 0.01 1 328 264 60 GLY HA2 H 4.00 0.01 2 329 264 60 GLY HA3 H 4.04 0.01 2 330 265 61 LYS H H 8.33 0.01 1 331 265 61 LYS HA H 4.02 0.01 1 332 265 61 LYS HB2 H 2.00 0.01 2 333 265 61 LYS HB3 H 2.24 0.01 2 334 265 61 LYS HG2 H 1.51 0.01 1 335 265 61 LYS HG3 H 1.51 0.01 1 336 265 61 LYS HD2 H 1.77 0.01 1 337 265 61 LYS HD3 H 1.77 0.01 1 338 265 61 LYS HE2 H 2.94 0.01 2 339 265 61 LYS HE3 H 3.00 0.01 2 340 266 62 ILE H H 8.62 0.01 1 341 266 62 ILE HA H 3.58 0.01 1 342 266 62 ILE HB H 2.18 0.01 1 343 266 62 ILE HG12 H 2.33 0.01 1 344 266 62 ILE HG13 H 2.33 0.01 1 345 266 62 ILE HG2 H 0.94 0.01 1 346 266 62 ILE HD1 H 0.91 0.01 1 347 267 63 PHE H H 8.83 0.01 1 348 267 63 PHE HA H 4.03 0.01 1 349 267 63 PHE HB2 H 2.52 0.01 2 350 267 63 PHE HB3 H 2.68 0.01 2 351 267 63 PHE HD1 H 6.82 0.01 3 352 267 63 PHE HD2 H 6.82 0.01 3 353 267 63 PHE HE1 H 7.06 0.01 3 354 267 63 PHE HE2 H 7.06 0.01 3 355 267 63 PHE HZ H 7.22 0.01 1 356 268 64 TYR H H 8.94 0.01 1 357 268 64 TYR HA H 3.77 0.01 1 358 268 64 TYR HB2 H 3.00 0.01 2 359 268 64 TYR HB3 H 3.05 0.01 2 360 268 64 TYR HD1 H 6.90 0.01 3 361 268 64 TYR HD2 H 6.90 0.01 3 362 268 64 TYR HE1 H 6.75 0.01 3 363 268 64 TYR HE2 H 6.75 0.01 3 364 269 65 ARG H H 7.93 0.01 1 365 269 65 ARG HA H 3.83 0.01 1 366 269 65 ARG HB2 H 2.10 0.01 1 367 269 65 ARG HB3 H 2.10 0.01 1 368 269 65 ARG HG2 H 1.63 0.01 1 369 269 65 ARG HG3 H 1.63 0.01 1 370 269 65 ARG HD2 H 3.22 0.01 2 371 269 65 ARG HD3 H 3.32 0.01 2 372 269 65 ARG HE H 9.26 0.01 1 373 269 65 ARG HH11 H 6.27 0.01 2 374 269 65 ARG HH12 H 6.27 0.01 2 375 269 65 ARG HH21 H 7.10 0.01 2 376 269 65 ARG HH22 H 7.10 0.01 2 377 270 66 ALA H H 8.25 0.01 1 378 270 66 ALA HA H 4.05 0.01 1 379 270 66 ALA HB H 1.33 0.01 1 380 271 67 LEU H H 8.27 0.01 1 381 271 67 LEU HA H 3.69 0.01 1 382 271 67 LEU HB2 H 1.35 0.01 1 383 271 67 LEU HB3 H 1.35 0.01 1 384 271 67 LEU HG H 1.16 0.01 1 385 271 67 LEU HD1 H 0.10 0.01 2 386 271 67 LEU HD2 H 0.24 0.01 2 387 272 68 THR H H 7.30 0.01 1 388 272 68 THR HA H 4.01 0.01 1 389 272 68 THR HB H 3.98 0.01 1 390 272 68 THR HG2 H 0.72 0.01 1 391 273 69 GLN H H 8.10 0.01 1 392 273 69 GLN HA H 4.40 0.01 1 393 273 69 GLN HB2 H 1.26 0.01 2 394 273 69 GLN HB3 H 1.35 0.01 2 395 273 69 GLN HG2 H 1.63 0.01 2 396 273 69 GLN HG3 H 1.96 0.01 2 397 273 69 GLN HE21 H 6.62 0.01 2 398 273 69 GLN HE22 H 7.10 0.01 2 399 274 70 TYR H H 7.14 0.01 1 400 274 70 TYR HA H 5.05 0.01 1 401 274 70 TYR HB2 H 2.71 0.01 2 402 274 70 TYR HB3 H 3.34 0.01 2 403 274 70 TYR HD1 H 7.06 0.01 3 404 274 70 TYR HD2 H 7.06 0.01 3 405 274 70 TYR HE1 H 6.63 0.01 3 406 274 70 TYR HE2 H 6.63 0.01 3 407 275 71 LEU H H 7.83 0.01 1 408 275 71 LEU HA H 4.43 0.01 1 409 275 71 LEU HB2 H 1.65 0.01 2 410 275 71 LEU HB3 H 1.85 0.01 2 411 275 71 LEU HG H 1.85 0.01 1 412 275 71 LEU HD1 H 0.98 0.01 2 413 275 71 LEU HD2 H 1.07 0.01 2 414 276 72 THR H H 8.26 0.01 1 415 276 72 THR HA H 4.70 0.01 1 416 276 72 THR HB H 4.48 0.01 1 417 276 72 THR HG2 H 1.14 0.01 1 418 277 73 PRO HA H 3.35 0.01 1 419 277 73 PRO HB2 H 1.80 0.01 2 420 277 73 PRO HB3 H 2.25 0.01 2 421 277 73 PRO HG2 H 1.73 0.01 2 422 277 73 PRO HG3 H 2.03 0.01 2 423 277 73 PRO HD2 H 3.48 0.01 2 424 277 73 PRO HD3 H 3.70 0.01 2 425 278 74 THR H H 7.32 0.01 1 426 278 74 THR HA H 4.58 0.01 1 427 278 74 THR HB H 4.67 0.01 1 428 278 74 THR HG2 H 1.14 0.01 1 429 279 75 SER H H 7.91 0.01 1 430 279 75 SER HA H 4.58 0.01 1 431 279 75 SER HB2 H 4.03 0.01 2 432 279 75 SER HB3 H 4.10 0.01 2 433 279 75 SER HG H 5.86 0.01 1 434 280 76 ASN H H 8.36 0.01 1 435 280 76 ASN HA H 5.02 0.01 1 436 280 76 ASN HB2 H 3.15 0.01 2 437 280 76 ASN HB3 H 3.59 0.01 2 438 280 76 ASN HD21 H 7.04 0.01 2 439 280 76 ASN HD22 H 7.56 0.01 2 440 281 77 PHE H H 8.78 0.01 1 441 281 77 PHE HA H 4.20 0.01 1 442 281 77 PHE HB2 H 3.06 0.01 2 443 281 77 PHE HB3 H 3.43 0.01 2 444 281 77 PHE HD1 H 7.39 0.01 3 445 281 77 PHE HD2 H 7.39 0.01 3 446 281 77 PHE HE1 H 7.39 0.01 3 447 281 77 PHE HE2 H 7.39 0.01 3 448 281 77 PHE HZ H 7.61 0.01 1 449 282 78 SER H H 8.59 0.01 1 450 283 79 GLN H H 8.29 0.01 1 451 283 79 GLN HA H 4.20 0.01 1 452 283 79 GLN HB2 H 2.20 0.01 2 453 283 79 GLN HB3 H 2.49 0.01 2 454 283 79 GLN HG2 H 2.53 0.01 2 455 283 79 GLN HG3 H 2.67 0.01 2 456 283 79 GLN HE21 H 6.75 0.01 2 457 283 79 GLN HE22 H 7.56 0.01 2 458 284 80 LEU H H 8.97 0.01 1 459 284 80 LEU HA H 4.11 0.01 1 460 284 80 LEU HB2 H 1.86 0.01 2 461 284 80 LEU HB3 H 1.95 0.01 2 462 284 80 LEU HG H 2.06 0.01 1 463 284 80 LEU HD1 H 1.10 0.01 1 464 284 80 LEU HD2 H 1.21 0.01 1 465 285 81 ARG H H 8.09 0.01 1 466 285 81 ARG HA H 4.13 0.01 1 467 285 81 ARG HB2 H 0.86 0.01 2 468 285 81 ARG HB3 H 1.61 0.01 2 469 285 81 ARG HG2 H 0.68 0.01 2 470 285 81 ARG HG3 H 1.21 0.01 2 471 285 81 ARG HD2 H 3.10 0.01 2 472 285 81 ARG HD3 H 3.16 0.01 2 473 285 81 ARG HE H 7.68 0.01 1 474 286 82 ALA H H 7.71 0.01 1 475 286 82 ALA HA H 3.87 0.01 1 476 286 82 ALA HB H 1.42 0.01 1 477 287 83 ALA H H 8.33 0.01 1 478 287 83 ALA HA H 3.83 0.01 1 479 287 83 ALA HB H 1.51 0.01 1 480 288 84 ALA H H 8.46 0.01 1 481 288 84 ALA HA H 3.79 0.01 1 482 288 84 ALA HB H 1.24 0.01 1 483 289 85 VAL H H 8.63 0.01 1 484 289 85 VAL HA H 3.38 0.01 1 485 289 85 VAL HB H 2.02 0.01 1 486 289 85 VAL HG1 H 0.85 0.01 2 487 289 85 VAL HG2 H 0.99 0.01 2 488 290 86 GLN H H 8.70 0.01 1 489 290 86 GLN HA H 3.74 0.01 1 490 290 86 GLN HB2 H 1.36 0.01 1 491 290 86 GLN HB3 H 1.36 0.01 1 492 290 86 GLN HG2 H 1.85 0.01 2 493 290 86 GLN HG3 H 1.93 0.01 2 494 290 86 GLN HE21 H 7.00 0.01 2 495 290 86 GLN HE22 H 7.72 0.01 2 496 291 87 SER H H 8.22 0.01 1 497 291 87 SER HA H 4.30 0.01 1 498 291 87 SER HG H 4.57 0.01 1 499 292 88 ALA H H 8.47 0.01 1 500 292 88 ALA HA H 4.11 0.01 1 501 292 88 ALA HB H 1.51 0.01 1 502 293 89 THR H H 8.28 0.01 1 503 293 89 THR HA H 3.44 0.01 1 504 293 89 THR HB H 4.55 0.01 1 505 293 89 THR HG2 H 1.20 0.01 1 506 294 90 ASP H H 8.90 0.01 1 507 294 90 ASP HA H 4.17 0.01 1 508 294 90 ASP HB2 H 2.77 0.01 2 509 294 90 ASP HB3 H 3.14 0.01 2 510 295 91 LEU H H 7.45 0.01 1 511 295 91 LEU HA H 3.92 0.01 1 512 295 91 LEU HB2 H 0.34 0.01 2 513 295 91 LEU HB3 H 1.33 0.01 2 514 295 91 LEU HG H 1.71 0.01 1 515 295 91 LEU HD1 H 0.76 0.01 1 516 295 91 LEU HD2 H 0.76 0.01 1 517 296 92 TYR H H 8.34 0.01 1 518 296 92 TYR HA H 3.53 0.01 1 519 296 92 TYR HB2 H 2.94 0.01 1 520 296 92 TYR HB3 H 2.94 0.01 1 521 296 92 TYR HD1 H 7.18 0.01 3 522 296 92 TYR HD2 H 7.18 0.01 3 523 296 92 TYR HE1 H 7.18 0.01 3 524 296 92 TYR HE2 H 7.18 0.01 3 525 297 93 GLY H H 8.13 0.01 1 526 298 94 SER HA H 4.25 0.01 1 527 298 94 SER HB2 H 4.04 0.01 1 528 298 94 SER HB3 H 4.04 0.01 1 529 299 95 THR H H 8.14 0.01 1 530 299 95 THR HA H 4.61 0.01 1 531 299 95 THR HB H 4.68 0.01 1 532 299 95 THR HG2 H 1.25 0.01 1 533 300 96 SER H H 7.40 0.01 1 534 300 96 SER HA H 4.38 0.01 1 535 301 97 GLN H H 9.38 0.01 1 536 301 97 GLN HA H 4.14 0.01 1 537 301 97 GLN HB2 H 2.01 0.01 2 538 301 97 GLN HB3 H 2.11 0.01 2 539 301 97 GLN HG2 H 2.42 0.01 1 540 301 97 GLN HG3 H 2.42 0.01 1 541 301 97 GLN HE21 H 6.94 0.01 2 542 301 97 GLN HE22 H 7.60 0.01 2 543 302 98 GLU H H 9.71 0.01 1 544 302 98 GLU HB2 H 1.28 0.01 2 545 302 98 GLU HB3 H 2.16 0.01 2 546 302 98 GLU HG2 H 1.78 0.01 1 547 302 98 GLU HG3 H 1.78 0.01 1 548 302 98 GLU CA C 3.77 0.01 1 549 303 99 VAL H H 7.70 0.01 1 550 303 99 VAL HA H 3.38 0.01 1 551 303 99 VAL HB H 2.05 0.01 1 552 303 99 VAL HG1 H 0.99 0.01 2 553 303 99 VAL HG2 H 1.07 0.01 2 554 304 100 ALA H H 7.28 0.01 1 555 304 100 ALA HA H 4.08 0.01 1 556 304 100 ALA HB H 1.54 0.01 1 557 305 101 SER H H 8.84 0.01 1 558 305 101 SER HA H 4.27 0.01 1 559 305 101 SER HB2 H 3.85 0.01 2 560 305 101 SER HB3 H 4.00 0.01 2 561 306 102 VAL H H 8.16 0.01 1 562 306 102 VAL HA H 3.70 0.01 1 563 306 102 VAL HB H 2.25 0.01 1 564 306 102 VAL HG1 H 0.98 0.01 2 565 306 102 VAL HG2 H 1.13 0.01 2 566 307 103 LYS H H 8.27 0.01 1 567 307 103 LYS HA H 3.74 0.01 1 568 307 103 LYS HB2 H 1.95 0.01 1 569 307 103 LYS HB3 H 1.95 0.01 1 570 307 103 LYS HG2 H 1.70 0.01 1 571 307 103 LYS HG3 H 1.70 0.01 1 572 307 103 LYS HD2 H 1.70 0.01 1 573 307 103 LYS HD3 H 1.70 0.01 1 574 307 103 LYS HE2 H 2.76 0.01 2 575 307 103 LYS HE3 H 2.96 0.01 2 576 307 103 LYS HZ H 7.67 0.01 1 577 308 104 GLN H H 8.00 0.01 1 578 308 104 GLN HA H 4.09 0.01 1 579 308 104 GLN HB2 H 2.24 0.01 1 580 308 104 GLN HB3 H 2.24 0.01 1 581 308 104 GLN HG2 H 2.45 0.01 2 582 308 104 GLN HG3 H 2.60 0.01 2 583 308 104 GLN HE21 H 6.86 0.01 2 584 308 104 GLN HE22 H 7.45 0.01 2 585 309 105 ALA H H 8.21 0.01 1 586 309 105 ALA HA H 4.13 0.01 1 587 309 105 ALA HB H 1.47 0.01 1 588 310 106 PHE H H 8.07 0.01 1 589 310 106 PHE HA H 4.18 0.01 1 590 310 106 PHE HB2 H 3.04 0.01 2 591 310 106 PHE HB3 H 3.12 0.01 2 592 310 106 PHE HD1 H 7.45 0.01 3 593 310 106 PHE HD2 H 7.45 0.01 3 594 310 106 PHE HE1 H 6.86 0.01 3 595 310 106 PHE HE2 H 6.86 0.01 3 596 310 106 PHE HZ H 7.01 0.01 1 597 311 107 ASP H H 8.65 0.01 1 598 311 107 ASP HA H 4.63 0.01 1 599 311 107 ASP HB2 H 2.82 0.01 2 600 311 107 ASP HB3 H 2.89 0.01 2 601 312 108 ALA H H 7.60 0.01 1 602 312 108 ALA HA H 4.33 0.01 1 603 312 108 ALA HB H 1.49 0.01 1 604 313 109 VAL H H 7.27 0.01 1 605 313 109 VAL HA H 3.81 0.01 1 606 313 109 VAL HB H 2.28 0.01 1 607 313 109 VAL HG1 H 0.61 0.01 2 608 313 109 VAL HG2 H 1.14 0.01 2 609 314 110 GLY H H 8.57 0.01 1 610 314 110 GLY HA2 H 3.95 0.01 2 611 314 110 GLY HA3 H 3.98 0.01 2 612 315 111 VAL H H 7.74 0.01 1 613 315 111 VAL HA H 4.12 0.01 1 614 315 111 VAL HB H 2.16 0.01 1 615 315 111 VAL HG1 H 0.96 0.01 1 616 315 111 VAL HG2 H 0.96 0.01 1 617 316 112 LYS H H 7.99 0.01 1 618 316 112 LYS HA H 4.24 0.01 1 619 316 112 LYS HB2 H 1.74 0.01 2 620 316 112 LYS HB3 H 1.87 0.01 2 621 316 112 LYS HG2 H 1.42 0.01 1 622 316 112 LYS HG3 H 1.42 0.01 1 623 316 112 LYS HD2 H 1.67 0.01 1 624 316 112 LYS HD3 H 1.67 0.01 1 625 316 112 LYS HE2 H 2.98 0.01 1 626 316 112 LYS HE3 H 2.98 0.01 1 627 316 112 LYS HZ H 7.48 0.01 1 stop_ save_