data_7237 #Corrected using PDB structure: 1BT5A # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted #109 T C 182.11 176.01 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #N/A N/A N/A 0.07 0.03 0.00 # #bmr7237.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr7237.str file): #HA CA CB CO N HN #N/A N/A N/A +0.07 +0.03 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN # N/A N/A N/A +/-0.11 +/-0.27 +/-0.05 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #N/A N/A N/A 0.810 0.833 0.668 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #N/A N/A N/A 0.807 1.940 0.380 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Investigation of Tyr105 Mutants in TEM-1 beta-lactamase Suggests Active-Site Dynamical Coupling ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Doucet Nicolas . . 2 Savard Pierre-Yves . . 3 Pelletier Joelle N. . 4 Gagne Stephane M. . stop_ _BMRB_accession_number 7237 _BMRB_flat_file_name bmr7237.str _Entry_type new _Submission_date 2006-07-18 _Accession_date 2006-07-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 248 "1H chemical shifts" 248 "15N chemical shifts" 248 stop_ loop_ _Related_BMRB_accession_number _Relationship 6024 "TEM-1 beta-lactamase, E28G mutant" 6357 "TEM-1 beta-lactamase, wild type" 7236 "TEM-1 beta-lactamase, mutant Y105W" 7238 "TEM-1 beta-lactamase, mutant Y105N" 7239 "TEM-1 beta-lactamase, mutant Y105D" stop_ save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_title ; Backbone dynamics of TEM-1 determined by NMR: evidence for a highly ordered protein. ; _Citation_status published _Citation_type journal _PubMed_ID 16981701 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Savard Pierre-Yves . . 2 Gagne Stephane M. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 38 _Page_first 11414 _Page_last 11424 _Year 2006 _Details ; The first and second authors contributed equally to this work. ; loop_ _Keyword NMR "TEM-1 beta-lactamase" "15N relaxation" "Enzyme dynamics" stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "Mutants Y105G of TEM-1 beta-lactamase" _Abbreviation_common "Mutants Y105G of TEM-1 beta-lactamase" _Enzyme_commission_number 3.5.2.6 loop_ _Mol_system_component_name _Mol_label "TEM-1 Y105G" $TEM-1_beta-lactamase stop_ _System_molecular_weight 29000 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "all disulfide bound" loop_ _Biological_function "Cyclic amide hydrolase (beta-lactamase) (E.C. 3.5.2.6)" stop_ _Details ; Four different mutants of the protein TEM-1 in four entries. ; save_ ######################## # Monomeric polymers # ######################## save_TEM-1_beta-lactamase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TEM-1 _Name_variant TEM-1 _Abbreviation_common TEM-1 _Mol_thiol_state "all disulfide bound" loop_ _Biological_function beta-lactamase stop_ loop_ _Synonym TEM-1 stop_ ############################## # Polymer residue sequence # ############################## _Residue_count 263 _Mol_residue_sequence ; HPETLVKVKDAEDQLGARVG YIELDLNSGKILESFRPEER FPMMSTFKVLLCGAVLSRVD AGQEQLGRRIHYSQNDLVEG SPVTEKHLTDGMTVRELCSA AITMSDNTAANLLLTTIGGP KELTAFLHNMGDHVTRLDRW EPELNEAIPNDERDTTMPAA MATTLRKLLTGELLTLASRQ QLIDWMEADKVAGPLLRSAL PAGWFIADKSGAGERGSRGI IAALGPDGKPSRIVVIYTTG SQATMDERNRQIAEIGASLI KHW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 26 HIS 2 27 PRO 3 28 GLU 4 29 THR 5 30 LEU 6 31 VAL 7 32 LYS 8 33 VAL 9 34 LYS 10 35 ASP 11 36 ALA 12 37 GLU 13 38 ASP 14 39 GLN 15 40 LEU 16 41 GLY 17 42 ALA 18 43 ARG 19 44 VAL 20 45 GLY 21 46 TYR 22 47 ILE 23 48 GLU 24 49 LEU 25 50 ASP 26 51 LEU 27 52 ASN 28 53 SER 29 54 GLY 30 55 LYS 31 56 ILE 32 57 LEU 33 58 GLU 34 59 SER 35 60 PHE 36 61 ARG 37 62 PRO 38 63 GLU 39 64 GLU 40 65 ARG 41 66 PHE 42 67 PRO 43 68 MET 44 69 MET 45 70 SER 46 71 THR 47 72 PHE 48 73 LYS 49 74 VAL 50 75 LEU 51 76 LEU 52 77 CYS 53 78 GLY 54 79 ALA 55 80 VAL 56 81 LEU 57 82 SER 58 83 ARG 59 84 VAL 60 85 ASP 61 86 ALA 62 87 GLY 63 88 GLN 64 89 GLU 65 90 GLN 66 91 LEU 67 92 GLY 68 93 ARG 69 94 ARG 70 95 ILE 71 96 HIS 72 97 TYR 73 98 SER 74 99 GLN 75 100 ASN 76 101 ASP 77 102 LEU 78 103 VAL 79 104 GLU 80 105 GLY 81 106 SER 82 107 PRO 83 108 VAL 84 109 THR 85 110 GLU 86 111 LYS 87 112 HIS 88 113 LEU 89 114 THR 90 115 ASP 91 116 GLY 92 117 MET 93 118 THR 94 119 VAL 95 120 ARG 96 121 GLU 97 122 LEU 98 123 CYS 99 124 SER 100 125 ALA 101 126 ALA 102 127 ILE 103 128 THR 104 129 MET 105 130 SER 106 131 ASP 107 132 ASN 108 133 THR 109 134 ALA 110 135 ALA 111 136 ASN 112 137 LEU 113 138 LEU 114 139 LEU 115 140 THR 116 141 THR 117 142 ILE 118 143 GLY 119 144 GLY 120 145 PRO 121 146 LYS 122 147 GLU 123 148 LEU 124 149 THR 125 150 ALA 126 151 PHE 127 152 LEU 128 153 HIS 129 154 ASN 130 155 MET 131 156 GLY 132 157 ASP 133 158 HIS 134 159 VAL 135 160 THR 136 161 ARG 137 162 LEU 138 163 ASP 139 164 ARG 140 165 TRP 141 166 GLU 142 167 PRO 143 168 GLU 144 169 LEU 145 170 ASN 146 171 GLU 147 172 ALA 148 173 ILE 149 174 PRO 150 175 ASN 151 176 ASP 152 177 GLU 153 178 ARG 154 179 ASP 155 180 THR 156 181 THR 157 182 MET 158 183 PRO 159 184 ALA 160 185 ALA 161 186 MET 162 187 ALA 163 188 THR 164 189 THR 165 190 LEU 166 191 ARG 167 192 LYS 168 193 LEU 169 194 LEU 170 195 THR 171 196 GLY 172 197 GLU 173 198 LEU 174 199 LEU 175 200 THR 176 201 LEU 177 202 ALA 178 203 SER 179 204 ARG 180 205 GLN 181 206 GLN 182 207 LEU 183 208 ILE 184 209 ASP 185 210 TRP 186 211 MET 187 212 GLU 188 213 ALA 189 214 ASP 190 215 LYS 191 216 VAL 192 217 ALA 193 218 GLY 194 219 PRO 195 220 LEU 196 221 LEU 197 222 ARG 198 223 SER 199 224 ALA 200 225 LEU 201 226 PRO 202 227 ALA 203 228 GLY 204 229 TRP 205 230 PHE 206 231 ILE 207 232 ALA 208 233 ASP 209 234 LYS 210 235 SER 211 236 GLY 212 237 ALA 213 238 GLY 214 239 GLU 215 240 ARG 216 241 GLY 217 242 SER 218 243 ARG 219 244 GLY 220 245 ILE 221 246 ILE 222 247 ALA 223 248 ALA 224 249 LEU 225 250 GLY 226 251 PRO 227 252 ASP 228 253 GLY 229 254 LYS 230 255 PRO 231 256 SER 232 257 ARG 233 258 ILE 234 259 VAL 235 260 VAL 236 261 ILE 237 262 TYR 238 263 THR 239 264 THR 240 265 GLY 241 266 SER 242 267 GLN 243 268 ALA 244 269 THR 245 270 MET 246 271 ASP 247 272 GLU 248 273 ARG 249 274 ASN 250 275 ARG 251 276 GLN 252 277 ILE 253 278 ALA 254 279 GLU 255 280 ILE 256 281 GLY 257 282 ALA 258 283 SER 259 284 LEU 260 285 ILE 261 286 LYS 262 287 HIS 263 288 TRP stop_ _Sequence_homology_query_date 2007-03-02 _Sequence_homology_query_revised_last_date 2007-01-18 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 6024 "TEM-1 beta-lactamase" 100.00 263 99 99 1e-145 BMRB 6357 "TEM-1 beta-lactamase" 100.00 263 100 100 10e-147 BMRB 7236 TEM-1 100.00 263 100 100 10e-147 BMRB 7238 TEM-1 100.00 263 100 100 10e-147 BMRB 7239 TEM-1 100.00 263 100 100 10e-147 PDB 1ERM "A Chain A, X-Ray Crystal Structure Of Tem-1Beta Lactamase In Complex With A Designed Boronic AcidInhibitor (1r)-1-Acetamido-2- (3-Carboxyphenyl)ethaneBoronic Acid" 100.00 263 99 99 1e-145 PDB 1ERO "A Chain A, X-Ray Crystal Structure Of Tem-1Beta Lactamase In Complex With A Designed Boronic AcidInhibitor (1r)-2-Phenylacetamido-2-(3-Carboxyphenyl)ethyl Boronic Acid" 100.00 263 100 100 10e-147 PDB 1ERQ "A Chain A, X-Ray Crystal Structure Of Tem-1Beta Lactamase In Complex With A Designed Boronic AcidInhibitor (1r)-1-Acetamido-2-(3-Carboxy-2-Hydroxyphenyl)ethyl Boronic Acid" 100.00 263 100 100 10e-147 PDB 1ESU "A Chain A, S235a Mutant Of Tem1 Beta-Lactamase" 100.00 263 99 100 10e-147 PDB 1FQG "A Chain A, Molecular Structure Of TheAcyl-Enzyme Intermediate In Tem- 1 Beta-Lactamase" 100.00 263 99 99 1e-145 PDB 1JTD "A Chain A, Crystal Structure Of Beta-LactamaseInhibitor Protein-Ii In Complex With Tem-1Beta-Lactamase" 100.00 263 99 99 1e-145 PDB 1JVJ "A Chain A, Crystal Structure Of N132a MutantOf Tem-1 Beta-Lactamase In Complex With AN-Formimidoyl-Thienamycine" 100.00 263 99 99 1e-145 PDB 1JWP "A Chain A, Structure Of M182t Mutant Of Tem-1Beta-Lactamase" 100.00 263 99 99 1e-145 PDB 1JWV "A Chain A, Crystal Structure Of G238a MutantOf Tem-1 Beta-Lactamase In Complex With A Boronic AcidInhibitor (Sefb4)" 100.00 263 99 99 1e-145 PDB 1LHY "A Chain A, Crystal Structure Of Tem-30Beta-Lactamase At 2.0 Angstrom" 100.00 263 99 99 1e-145 PDB 1LI9 "A Chain A, Crystal Structure Of Tem-34Beta-Lactamase At 1.5 Angstrom" 100.00 263 99 100 1e-145 PDB 1M40 "A Chain A, Ultra High Resolution CrystalStructure Of Tem-1" 100.00 263 99 99 1e-145 PDB 1NXY "A Chain A, Crystal Structure Of The ComplexBetween M182t Mutant Of Tem-1 And A Boronic AcidInhibitor (Sm2)" 100.00 263 99 99 1e-145 PDB 1NY0 "A Chain A, Crystal Structure Of The ComplexBetween M182t Mutant Of Tem-1 And A Boronic AcidInhibitor (Nbf)" 100.00 263 99 99 1e-145 PDB 1NYM "A Chain A, Crystal Structure Of The ComplexBetween M182t Mutant Of Tem-1 And A Boronic AcidInhibitor (Cxb)" 100.00 263 99 99 1e-145 PDB 1NYY "A Chain A, Crystal Structure Of The ComplexBetween M182t Mutant Of Tem-1 And A Boronic AcidInhibitor (105)" 100.00 263 99 99 1e-145 PDB 1PZO "A Chain A, Tem-1 Beta-Lactamase In ComplexWith A Novel, Core- Disrupting, Allosteric Inhibitor" 100.00 263 99 99 1e-145 PDB 1PZP "A Chain A, Tem-1 Beta-Lactamase In ComplexWith A Novel, Core- Disrupting, Allosteric Inhibitor" 100.00 263 99 99 1e-145 PDB 1S0W "A Chain A, 1b Lactamse B LACTAMASE INHIBITOR" 100.00 263 100 100 10e-147 PDB 1XPB "Chain , Structure Of Beta-Lactamase Tem1" 100.00 263 100 100 10e-147 PDB 1YT4 "A Chain A, Crystal Structure Of Tem-76Beta-Lactamase At 1.4 Angstrom Resolution" 100.00 263 99 99 1e-145 PDB 1AXB "Chain , Tem-1 Beta-Lactamase FromEscherichia Coli Inhibited With An Acylation TransitionState Analog" 100.00 263 99 99 1e-145 PDB 1BT5 "A Chain A, Crystal Structure Of The ImipenemInhibited Tem-1 Beta- Lactamase From Escherichia Coli" 100.00 263 99 99 1e-145 PDB 1BTL "Chain , Beta-Lactamase Tem1 (E.C.3.5.2.6)" 100.00 263 99 99 1e-145 PDB 1CK3 "A Chain A, N276d Mutant Of Escherichia ColiTem-1 Beta-Lactamase" 100.00 263 98 99 1e-145 PDB 1HTZ "A Chain A, Crystal Structure Of Tem52Beta-Lactamase" 100.00 263 98 99 1e-144 PDB 1JTG "A Chain A, Crystal Structure Of Tem-1Beta-Lactamase BETA-Lactamase Inhibitor Protein Complex" 100.00 263 99 99 1e-145 PDB 1JWZ "A Chain A, Crystal Structure Of Tem-64Beta-Lactamase In Complex With A Boronic Acid Inhibitor(105)" 100.00 263 98 99 1e-144 PDB 1LI0 "A Chain A, Crystal Structure Of Tem-32Beta-Lactamase At 1.6 Angstrom" 100.00 263 99 99 1e-145 PDB 1TEM "Chain , 6 Alpha Hydroxymethyl PenicilloicAcid Acylated On The Tem-1 Beta-Lactamase FromEscherichia Coli" 100.00 263 99 99 1e-145 PDB 1XXM "A Chain A, The Modular Architecture OfProtein-Protein Binding Site" 100.00 263 99 99 1e-145 PDB 2B5R "A Chain A, 1b Lactamase B LACTAMASE INHIBITOR" 100.00 263 99 99 1e-145 PDB 1ZG4 "A Chain A, Tem1 Beta Lactamase" 91.96 286 99 99 1e-145 PDB 1ZG6 "A Chain A, Tem1 Beta Lactamase Mutant S70g" 91.96 286 98 99 1e-145 DBJ BAA00795.1 "ampicillin resistance protein [syntheticconstruct]" 91.96 286 100 100 10e-147 DBJ BAA14388.1 "Ap resistance protein [syntheticconstruct]" 91.96 286 100 100 10e-147 DBJ BAA21464.1 "beta-lactamase [Cloning vector pMW118]" 91.96 286 100 100 10e-147 DBJ BAA21466.1 "beta-lactamase [Cloning vector pMW119]" 91.96 286 100 100 10e-147 DBJ BAA93577.1 "beta-lactamase [Cloning vector pGFPTA]" 91.96 286 100 100 10e-147 EMBL CAA23886.1 "beta-lactamase [Escherichia coli]" 91.96 286 100 100 10e-147 EMBL CAA47409.1 "bla gene [synthetic construct]" 91.96 286 100 100 10e-147 EMBL CAA47411.1 "bla gene from [synthetic construct]" 91.96 286 100 100 10e-147 EMBL CAA86303.1 "Beta-Lactamase [Pichia pastoris]" 91.96 286 100 100 10e-147 EMBL CAA48214.1 "beta-lactamase,human IgG3 hinge fusion[synthetic construct]" 73.88 356 100 100 10e-147 GenBank AAB47269.1 "beta-lactamase [Expression vectorpCal-n-ek]" 91.96 286 99 100 10e-147 GenBank AAC71017.1 "beta-lactamase [Cloning vector pCALnFLAG]" 91.96 286 99 100 10e-147 GenBank AAD34466.1 "AF136442_2 beta-lactamase [Cloning vectorpScosBC1]" 91.96 286 100 100 10e-147 GenBank ABD61074.1 "TEM-1 beta lactamase gene [Neisseriagonorrhoeae]" 91.96 286 100 100 10e-147 GenBank AAQ93652.1 "RDfusion [Ribosome display vector pRDV]" 45.27 581 100 100 10e-147 PIR S60310 "extended spectrum beta-lactamase CAZ-2 -Klebsiella pneumoniae" 91.96 286 98 99 1e-144 PIR S60312 "extended spectrum beta-lactamase CAZ-7 -Klebsiella pneumoniae" 91.96 286 98 99 1e-144 PIR T51301 "beta-lactamase (EC 3.5.2.6) - fission yeast(Schizosaccharomyces pombe)" 91.96 286 99 99 1e-145 PRF 2018199A "beta lactamase IRT-4" 91.96 286 100 100 10e-147 REF NP_052173.1 "beta-lactamase [Neisseria gonorrhoeae]" 91.96 286 100 100 10e-147 REF NP_569411.1 "beta-lactamase [Salmonella entericasubsp. enterica serovar Typhi str. CT18]" 91.96 286 100 100 10e-147 REF NP_608310.1 "TEM beta-lactamase [Klebsiellapneumoniae]" 91.96 286 100 100 10e-147 REF NP_775035.1 "BlaTEM1 [Citrobacter freundii]" 91.96 286 100 100 10e-147 REF NP_943295.1 "beta-lactamase [Escherichia coli]" 91.96 286 100 100 10e-147 SWISS-PROT P62593 "BLAT_ECOLI Beta-lactamase TEM precursor(TEM-1) (TEM-2) (TEM-3) (TEM-4) (TEM-5) (TEM-6)(TEM-8/CAZ-2) (TEM-16/CAZ-7) (TEM-24/CAZ-6) (IRT-4)(Penicillinase)" 91.96 286 100 100 10e-147 SWISS-PROT P62594 "BLAT_SALTI Beta-lactamase TEM precursor(Penicillinase)" 91.96 286 100 100 10e-147 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide "TEM-1 Y105G" 52 CYS SG "TEM-1 Y105G" 98 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TEM-1_beta-lactamase "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 _Variant _Vector_name $TEM-1_beta-lactamase "recombinant technology" "E. coli" Escherichia coli BL21 DE3 ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details "0.8 mM, pH 6.6 for all Y105X mutants" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TEM-1_beta-lactamase 0.8 mM "[U-13C; U-15N]" imidazole 4 mM ? DSS 0.1 mM ? H2O 90 % ? D2O 10 % ? stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Vnmr _Version 6.1c loop_ _Vendor _Address _Electronic_address Varian ; Varian Inc. 3120 Hansen Way Palo Alto, CA 94304-1030 USA ; http://www.varianinc.com stop_ loop_ _Task "spectra acquisition" stop_ save_ save_software_2 _Saveframe_category software _Name nmrPipe _Version 2.3 loop_ _Vendor _Address _Electronic_address "Frank Delaglio (Ad Bax)" http://spin.niddk.nih.gov/NMRPipe/ http://spin.niddk.nih.gov/bax/people/delaglio.html stop_ loop_ _Task "Transform/process data" stop_ save_ save_software_3 _Saveframe_category software _Name nmrView _Version 5.2.2 loop_ _Vendor _Address _Electronic_address "One moon scientific" http://www.onemoonscientific.com/index.html http://www.onemoonscientific.com/index.html stop_ loop_ _Task "analyze data" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details "with cryoprobe" save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Saveframe_category NMR_applied_experiment _Experiment_name ; 15N-HSQC 3D-HNCO 3D-HN(CO)CA 3D-CBCA(CO)NH ; save_ save_15N-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label $sample_1 save_ save_3D-HNCO _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNCO _Sample_label $sample_1 save_ save_3D-HN(CO)CA _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HN(CO)CA _Sample_label $sample_1 save_ save_3D-CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name 3D-CBCA(CO)NH _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details ; The enzymes were dissolved to a concentration of 0.8 mM in a 90 % H2O:10 % D2O solution containing 4 mM imidazole and 0.1 mM DSS (pH = 6.6). All NMR experiments were performed at 30?C on a Varian INOVA 600 spectrometer operating at a proton frequency of 599.739 MHz equipped with a z-axis gradient and a triple resonance cryoprobe. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 0.2 pH temperature 303 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference 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 H 1 "methyl protons" ppm 0 direct internal ? ? ? 1.0 DSS N 15 "methyl protons" ppm 0 indirect internal ? ? ? 0.101329118 DSS C 13 "methyl protons" ppm 0 indirect internal ? ? ? 0.25144953 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details "same for all Y105X mutants" loop_ _Experiment_label $15N-HSQC $3D-HNCO $3D-HN(CO)CA $3D-CBCA(CO)NH stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name "TEM-1 Y105G" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 27 PRO C C 179.39 0.2 1 2 28 GLU H H 11.05 0.02 1 3 28 GLU C C 179.61 0.2 1 4 28 GLU N N 121.76 0.15 1 5 29 THR H H 7.79 0.02 1 6 29 THR C C 176.11 0.2 1 7 29 THR N N 118.90 0.15 1 8 30 LEU H H 7.04 0.02 1 9 30 LEU C C 179.07 0.2 1 10 30 LEU N N 120.17 0.15 1 11 31 VAL H H 7.51 0.02 1 12 31 VAL C C 178.47 0.2 1 13 31 VAL N N 119.82 0.15 1 14 32 LYS H H 7.29 0.02 1 15 32 LYS C C 178.46 0.2 1 16 32 LYS N N 119.49 0.15 1 17 33 VAL H H 8.30 0.02 1 18 33 VAL C C 176.82 0.2 1 19 33 VAL N N 122.96 0.15 1 20 34 LYS H H 7.69 0.02 1 21 34 LYS C C 179.37 0.2 1 22 34 LYS N N 118.65 0.15 1 23 35 ASP H H 8.33 0.02 1 25 35 ASP N N 120.52 0.15 1 26 36 ALA H H 8.52 0.02 1 27 36 ALA C C 179.62 0.2 1 29 37 GLU H H 7.96 0.02 1 30 37 GLU C C 180.52 0.2 1 31 37 GLU N N 117.75 0.15 1 32 38 ASP H H 7.94 0.02 1 33 38 ASP C C 179.20 0.2 1 34 38 ASP N N 120.00 0.15 1 35 39 GLN H H 8.87 0.02 1 36 39 GLN C C 179.22 0.2 1 37 39 GLN N N 118.53 0.15 1 38 40 LEU H H 8.75 0.02 1 40 40 LEU N N 114.42 0.15 1 41 41 GLY H H 8.11 0.02 1 42 41 GLY C C 174.06 0.2 1 44 42 ALA H H 7.75 0.02 1 45 42 ALA C C 174.94 0.2 1 46 42 ALA N N 119.63 0.15 1 47 43 ARG H H 7.63 0.02 1 49 43 ARG N N 115.47 0.15 1 50 44 VAL H H 10.66 0.02 1 51 44 VAL C C 172.74 0.2 1 53 45 GLY H H 8.88 0.02 1 54 45 GLY C C 172.56 0.2 1 55 45 GLY N N 111.36 0.15 1 56 46 TYR H H 9.42 0.02 1 57 46 TYR C C 174.09 0.2 1 58 46 TYR N N 124.12 0.15 1 59 47 ILE H H 8.04 0.02 1 60 47 ILE C C 171.54 0.2 1 61 47 ILE N N 125.50 0.15 1 62 48 GLU H H 7.82 0.02 1 63 48 GLU C C 175.08 0.2 1 64 48 GLU N N 123.56 0.15 1 65 49 LEU H H 9.70 0.02 1 66 49 LEU C C 175.67 0.2 1 67 49 LEU N N 126.91 0.15 1 68 50 ASP H H 9.05 0.02 1 69 50 ASP C C 176.85 0.2 1 70 50 ASP N N 126.68 0.15 1 71 51 LEU H H 8.24 0.02 1 72 51 LEU C C 177.62 0.2 1 73 51 LEU N N 128.95 0.15 1 74 52 ASN H H 8.69 0.02 1 75 52 ASN C C 177.02 0.2 1 76 52 ASN N N 116.65 0.15 1 77 53 SER H H 8.55 0.02 1 78 53 SER C C 176.55 0.2 1 79 53 SER N N 112.87 0.15 1 80 54 GLY H H 8.00 0.02 1 81 54 GLY C C 172.42 0.2 1 82 54 GLY N N 112.27 0.15 1 83 55 LYS H H 7.68 0.02 1 84 55 LYS C C 176.19 0.2 1 85 55 LYS N N 119.44 0.15 1 86 56 ILE H H 8.66 0.02 1 87 56 ILE C C 176.18 0.2 1 88 56 ILE N N 124.95 0.15 1 89 57 LEU H H 8.93 0.02 1 90 57 LEU C C 177.12 0.2 1 91 57 LEU N N 130.48 0.15 1 92 58 GLU H H 7.54 0.02 1 93 58 GLU C C 174.72 0.2 1 94 58 GLU N N 115.96 0.15 1 95 59 SER H H 9.00 0.02 1 96 59 SER C C 172.03 0.2 1 97 59 SER N N 115.56 0.15 1 98 60 PHE H H 9.54 0.02 1 99 60 PHE C C 173.37 0.2 1 100 60 PHE N N 122.40 0.15 1 101 61 ARG H H 8.76 0.02 1 102 61 ARG N N 121.84 0.15 1 103 62 PRO C C 177.58 0.2 1 104 63 GLU H H 8.48 0.02 1 105 63 GLU C C 175.10 0.2 1 106 63 GLU N N 116.54 0.15 1 107 64 GLU H H 6.85 0.02 1 108 64 GLU C C 174.95 0.2 1 109 64 GLU N N 117.35 0.15 1 110 65 ARG H H 8.30 0.02 1 111 65 ARG C C 177.27 0.2 1 112 65 ARG N N 117.22 0.15 1 113 66 PHE H H 8.72 0.02 1 114 66 PHE N N 117.83 0.15 1 115 67 PRO C C 176.22 0.2 1 116 68 MET H H 7.77 0.02 1 117 68 MET C C 179.83 0.2 1 118 68 MET N N 119.26 0.15 1 119 69 MET H H 10.51 0.02 1 120 69 MET N N 120.35 0.15 1 121 70 SER C C 176.13 0.2 1 122 71 THR H H 7.90 0.02 1 123 71 THR C C 175.23 0.2 1 124 71 THR N N 111.87 0.15 1 125 72 PHE H H 7.69 0.02 1 126 72 PHE C C 176.66 0.2 1 127 72 PHE N N 116.79 0.15 1 128 73 LYS H H 7.42 0.02 1 129 73 LYS C C 177.47 0.2 1 130 73 LYS N N 122.36 0.15 1 131 74 VAL H H 6.61 0.02 1 132 74 VAL C C 176.01 0.2 1 133 74 VAL N N 115.62 0.15 1 134 75 LEU H H 6.67 0.02 1 135 75 LEU C C 178.14 0.2 1 136 75 LEU N N 117.78 0.15 1 137 76 LEU H H 7.96 0.02 1 138 76 LEU C C 177.30 0.2 1 139 76 LEU N N 116.74 0.15 1 140 77 CYS H H 7.51 0.02 1 141 77 CYS C C 175.69 0.2 1 142 77 CYS N N 113.82 0.15 1 143 78 GLY H H 8.36 0.02 1 144 78 GLY C C 173.16 0.2 1 145 78 GLY N N 111.02 0.15 1 146 79 ALA H H 7.79 0.02 1 147 79 ALA C C 181.06 0.2 1 148 79 ALA N N 124.69 0.15 1 149 80 VAL H H 8.02 0.02 1 151 80 VAL N N 119.46 0.15 1 152 81 LEU H H 8.49 0.02 1 153 81 LEU C C 178.27 0.2 1 155 82 SER H H 8.16 0.02 1 156 82 SER C C 178.01 0.2 1 157 82 SER N N 115.83 0.15 1 158 83 ARG H H 7.49 0.02 1 159 83 ARG C C 179.48 0.2 1 160 83 ARG N N 121.98 0.15 1 161 84 VAL H H 8.29 0.02 1 162 84 VAL C C 180.88 0.2 1 163 84 VAL N N 124.45 0.15 1 164 85 ASP H H 9.08 0.02 1 165 85 ASP C C 177.80 0.2 1 166 85 ASP N N 123.47 0.15 1 167 86 ALA H H 7.50 0.02 1 168 86 ALA C C 177.94 0.2 1 169 86 ALA N N 118.61 0.15 1 170 87 GLY H H 8.20 0.02 1 171 87 GLY C C 174.98 0.2 1 172 87 GLY N N 107.68 0.15 1 173 88 GLN H H 8.39 0.02 1 174 88 GLN C C 173.60 0.2 1 175 88 GLN N N 117.33 0.15 1 176 89 GLU H H 7.35 0.02 1 177 89 GLU C C 172.78 0.2 1 178 89 GLU N N 118.04 0.15 1 179 90 GLN H H 10.08 0.02 1 180 90 GLN C C 176.10 0.2 1 181 90 GLN N N 125.25 0.15 1 182 91 LEU H H 9.05 0.02 1 183 91 LEU C C 177.43 0.2 1 184 91 LEU N N 123.01 0.15 1 185 92 GLY H H 8.38 0.02 1 186 92 GLY C C 173.91 0.2 1 187 92 GLY N N 102.10 0.15 1 188 93 ARG H H 7.34 0.02 1 189 93 ARG C C 174.77 0.2 1 190 93 ARG N N 122.52 0.15 1 191 94 ARG H H 8.54 0.02 1 192 94 ARG C C 174.58 0.2 1 193 94 ARG N N 127.35 0.15 1 194 95 ILE H H 9.09 0.02 1 195 95 ILE C C 174.61 0.2 1 196 95 ILE N N 130.37 0.15 1 197 96 HIS H H 8.46 0.02 1 198 96 HIS C C 174.19 0.2 1 199 96 HIS N N 124.88 0.15 1 200 97 TYR H H 8.50 0.02 1 201 97 TYR C C 173.07 0.2 1 202 97 TYR N N 121.03 0.15 1 203 98 SER H H 9.44 0.02 1 204 98 SER C C 175.76 0.2 1 205 98 SER N N 114.63 0.15 1 206 99 GLN H H 9.08 0.02 1 207 99 GLN C C 178.04 0.2 1 208 99 GLN N N 121.92 0.15 1 209 100 ASN H H 8.21 0.02 1 210 100 ASN C C 175.68 0.2 1 211 100 ASN N N 115.24 0.15 1 212 101 ASP H H 7.88 0.02 1 213 101 ASP C C 175.83 0.2 1 214 101 ASP N N 116.46 0.15 1 215 102 LEU H H 7.18 0.02 1 216 102 LEU C C 177.56 0.2 1 217 102 LEU N N 117.73 0.15 1 218 103 VAL H H 7.79 0.02 1 219 103 VAL C C 177.03 0.2 1 220 103 VAL N N 117.40 0.15 1 221 104 GLU H H 8.72 0.02 1 222 104 GLU C C 175.65 0.2 1 223 104 GLU N N 123.36 0.15 1 224 105 GLY H H 8.48 0.02 1 225 105 GLY C C 176.23 0.2 1 226 105 GLY N N 117.56 0.15 1 227 106 SER H H 8.75 0.02 1 228 106 SER N N 110.99 0.15 1 229 107 PRO C C 177.91 0.2 1 230 108 VAL H H 8.76 0.02 1 231 108 VAL C C 179.29 0.2 1 232 108 VAL N N 119.01 0.15 1 233 109 THR H H 9.85 0.02 1 234 109 THR C C 182.11 0.2 1 235 109 THR N N 114.19 0.15 1 236 110 GLU H H 7.89 0.02 1 237 110 GLU C C 176.56 0.2 1 238 110 GLU N N 119.71 0.15 1 239 111 LYS H H 7.47 0.02 1 240 111 LYS C C 177.37 0.2 1 241 111 LYS N N 116.05 0.15 1 242 112 HIS H H 7.14 0.02 1 243 112 HIS C C 174.51 0.2 1 244 112 HIS N N 116.31 0.15 1 245 113 LEU H H 7.86 0.02 1 246 113 LEU C C 179.24 0.2 1 247 113 LEU N N 120.25 0.15 1 248 114 THR H H 8.30 0.02 1 249 114 THR C C 175.66 0.2 1 250 114 THR N N 109.32 0.15 1 251 115 ASP H H 8.78 0.02 1 252 115 ASP C C 177.79 0.2 1 253 115 ASP N N 117.16 0.15 1 254 116 GLY H H 7.91 0.02 1 255 116 GLY C C 171.69 0.2 1 256 116 GLY N N 110.77 0.15 1 257 117 MET H H 8.29 0.02 1 258 117 MET C C 175.19 0.2 1 259 117 MET N N 113.49 0.15 1 260 118 THR H H 8.92 0.02 1 262 118 THR N N 112.25 0.15 1 263 119 VAL H H 8.13 0.02 1 264 119 VAL C C 178.02 0.2 1 266 120 ARG H H 9.07 0.02 1 267 120 ARG C C 177.59 0.2 1 268 120 ARG N N 118.33 0.15 1 269 121 GLU H H 7.61 0.02 1 270 121 GLU C C 180.54 0.2 1 271 121 GLU N N 118.47 0.15 1 272 122 LEU H H 9.12 0.02 1 273 122 LEU C C 179.12 0.2 1 274 122 LEU N N 122.89 0.15 1 275 123 CYS H H 8.15 0.02 1 276 123 CYS C C 176.07 0.2 1 277 123 CYS N N 119.00 0.15 1 278 124 SER H H 7.71 0.02 1 279 124 SER C C 179.05 0.2 1 280 124 SER N N 113.22 0.15 1 281 125 ALA H H 8.52 0.02 1 282 125 ALA C C 180.25 0.2 1 283 125 ALA N N 124.82 0.15 1 284 126 ALA H H 8.68 0.02 1 285 126 ALA C C 178.47 0.2 1 286 126 ALA N N 121.04 0.15 1 287 127 ILE H H 8.17 0.02 1 288 127 ILE C C 176.66 0.2 1 289 127 ILE N N 113.48 0.15 1 290 128 THR H H 8.94 0.02 1 291 128 THR C C 175.98 0.2 1 292 128 THR N N 109.35 0.15 1 293 129 MET H H 6.80 0.02 1 294 129 MET C C 175.88 0.2 1 295 129 MET N N 114.66 0.15 1 296 130 SER H H 7.07 0.02 1 297 130 SER C C 173.62 0.2 1 298 130 SER N N 114.12 0.15 1 299 131 ASP H H 7.37 0.02 1 300 131 ASP C C 176.67 0.2 1 301 131 ASP N N 120.18 0.15 1 302 132 ASN H H 8.61 0.02 1 303 132 ASN C C 177.79 0.2 1 304 132 ASN N N 127.88 0.15 1 305 133 THR H H 8.05 0.02 1 306 133 THR C C 176.44 0.2 1 307 133 THR N N 120.37 0.15 1 308 134 ALA H H 9.05 0.02 1 309 134 ALA C C 178.60 0.2 1 310 134 ALA N N 123.00 0.15 1 311 135 ALA H H 7.22 0.02 1 312 135 ALA C C 178.36 0.2 1 313 135 ALA N N 115.65 0.15 1 314 136 ASN H H 7.98 0.02 1 315 136 ASN C C 178.80 0.2 1 316 136 ASN N N 119.76 0.15 1 317 137 LEU H H 9.07 0.02 1 318 137 LEU C C 181.20 0.2 1 319 137 LEU N N 121.60 0.15 1 320 138 LEU H H 8.19 0.02 1 321 138 LEU C C 180.83 0.2 1 322 138 LEU N N 119.49 0.15 1 323 139 LEU H H 9.23 0.02 1 324 139 LEU C C 180.19 0.2 1 325 139 LEU N N 124.19 0.15 1 326 140 THR H H 8.69 0.02 1 328 140 THR N N 118.09 0.15 1 329 141 THR H H 7.61 0.02 1 330 141 THR C C 175.76 0.2 1 332 142 ILE H H 6.89 0.02 1 333 142 ILE C C 175.47 0.2 1 334 142 ILE N N 110.94 0.15 1 335 143 GLY H H 7.48 0.02 1 336 143 GLY C C 175.20 0.2 1 337 143 GLY N N 106.44 0.15 1 338 144 GLY H H 8.19 0.02 1 339 144 GLY N N 108.25 0.15 1 340 145 PRO C C 177.92 0.2 1 341 146 LYS H H 8.66 0.02 1 342 146 LYS C C 179.84 0.2 1 343 146 LYS N N 116.15 0.15 1 344 147 GLU H H 7.33 0.02 1 346 147 GLU N N 118.63 0.15 1 347 148 LEU H H 7.65 0.02 1 348 148 LEU C C 178.16 0.2 1 350 149 THR H H 8.17 0.02 1 351 149 THR C C 175.15 0.2 1 352 149 THR N N 117.07 0.15 1 353 150 ALA H H 7.89 0.02 1 354 150 ALA C C 179.51 0.2 1 355 150 ALA N N 123.25 0.15 1 356 151 PHE H H 7.79 0.02 1 357 151 PHE C C 177.80 0.2 1 358 151 PHE N N 120.53 0.15 1 359 152 LEU H H 8.05 0.02 1 360 152 LEU C C 179.15 0.2 1 361 152 LEU N N 121.57 0.15 1 362 153 HIS H H 8.89 0.02 1 363 153 HIS C C 179.85 0.2 1 364 153 HIS N N 120.82 0.15 1 365 154 ASN H H 8.38 0.02 1 366 154 ASN C C 176.55 0.2 1 367 154 ASN N N 118.33 0.15 1 368 155 MET H H 7.49 0.02 1 369 155 MET C C 175.88 0.2 1 370 155 MET N N 115.59 0.15 1 371 156 GLY H H 7.73 0.02 1 373 156 GLY N N 107.76 0.15 1 374 157 ASP H H 7.99 0.02 1 375 157 ASP C C 174.76 0.2 1 377 158 HIS H H 8.32 0.02 1 378 158 HIS C C 175.08 0.2 1 379 158 HIS N N 121.29 0.15 1 380 159 VAL H H 8.80 0.02 1 381 159 VAL C C 176.09 0.2 1 382 159 VAL N N 121.37 0.15 1 383 160 THR H H 9.37 0.02 1 384 160 THR C C 172.83 0.2 1 385 160 THR N N 125.70 0.15 1 386 161 ARG H H 8.45 0.02 1 387 161 ARG C C 171.68 0.2 1 388 161 ARG N N 119.84 0.15 1 389 162 LEU H H 7.71 0.02 1 390 162 LEU C C 174.33 0.2 1 391 162 LEU N N 121.21 0.15 1 392 163 ASP H H 9.99 0.02 1 393 163 ASP C C 175.68 0.2 1 394 163 ASP N N 126.83 0.15 1 395 164 ARG H H 9.23 0.02 1 396 164 ARG C C 170.59 0.2 1 397 164 ARG N N 125.17 0.15 1 398 165 TRP H H 7.66 0.02 1 399 165 TRP C C 177.92 0.2 1 400 165 TRP N N 114.46 0.15 1 401 166 GLU H H 9.55 0.02 1 402 166 GLU N N 117.48 0.15 1 403 167 PRO C C 177.81 0.2 1 404 168 GLU H H 8.66 0.02 1 405 168 GLU C C 176.69 0.2 1 406 168 GLU N N 128.22 0.15 1 407 169 LEU H H 7.67 0.02 1 408 169 LEU C C 176.90 0.2 1 409 169 LEU N N 113.12 0.15 1 410 170 ASN H H 7.54 0.02 1 411 170 ASN C C 174.85 0.2 1 412 170 ASN N N 119.81 0.15 1 413 171 GLU H H 7.48 0.02 1 414 171 GLU C C 175.77 0.2 1 415 171 GLU N N 120.73 0.15 1 416 172 ALA H H 9.49 0.02 1 417 172 ALA C C 176.54 0.2 1 418 172 ALA N N 118.40 0.15 1 419 173 ILE H H 8.65 0.02 1 420 173 ILE N N 120.84 0.15 1 421 174 PRO C C 177.56 0.2 1 422 175 ASN H H 8.89 0.02 1 423 175 ASN C C 173.29 0.2 1 424 175 ASN N N 115.89 0.15 1 425 176 ASP H H 7.59 0.02 1 426 176 ASP C C 177.35 0.2 1 427 176 ASP N N 120.84 0.15 1 428 177 GLU H H 8.97 0.02 1 429 177 GLU C C 177.67 0.2 1 430 177 GLU N N 126.43 0.15 1 431 178 ARG H H 8.09 0.02 1 432 178 ARG C C 177.22 0.2 1 433 178 ARG N N 122.35 0.15 1 434 179 ASP H H 8.78 0.02 1 435 179 ASP C C 177.97 0.2 1 436 179 ASP N N 115.66 0.15 1 437 180 THR H H 7.27 0.02 1 438 180 THR C C 173.16 0.2 1 439 180 THR N N 104.80 0.15 1 440 181 THR H H 8.21 0.02 1 441 181 THR C C 173.62 0.2 1 442 181 THR N N 111.80 0.15 1 443 182 MET H H 8.50 0.02 1 444 182 MET N N 117.91 0.15 1 445 183 PRO C C 176.91 0.2 1 446 184 ALA H H 8.67 0.02 1 447 184 ALA C C 179.13 0.2 1 448 184 ALA N N 114.78 0.15 1 449 185 ALA H H 6.86 0.02 1 450 185 ALA C C 178.03 0.2 1 451 185 ALA N N 121.12 0.15 1 452 186 MET H H 8.32 0.02 1 453 186 MET C C 177.92 0.2 1 454 186 MET N N 116.15 0.15 1 455 187 ALA H H 8.27 0.02 1 456 187 ALA C C 178.48 0.2 1 457 187 ALA N N 117.86 0.15 1 458 188 THR H H 7.70 0.02 1 459 188 THR C C 177.45 0.2 1 460 188 THR N N 112.31 0.15 1 461 189 THR H H 9.05 0.02 1 462 189 THR C C 175.80 0.2 1 463 189 THR N N 124.66 0.15 1 464 190 LEU H H 8.84 0.02 1 465 190 LEU C C 178.26 0.2 1 466 190 LEU N N 121.41 0.15 1 467 191 ARG H H 8.12 0.02 1 468 191 ARG C C 178.79 0.2 1 469 191 ARG N N 118.30 0.15 1 470 192 LYS H H 8.09 0.02 1 472 192 LYS N N 121.03 0.15 1 473 193 LEU H H 8.05 0.02 1 474 193 LEU C C 177.53 0.2 1 476 194 LEU H H 8.04 0.02 1 477 194 LEU C C 178.36 0.2 1 478 194 LEU N N 111.50 0.15 1 479 195 THR H H 7.96 0.02 1 480 195 THR C C 174.74 0.2 1 481 195 THR N N 105.30 0.15 1 482 196 GLY H H 7.88 0.02 1 483 196 GLY C C 174.07 0.2 1 484 196 GLY N N 110.57 0.15 1 485 197 GLU H H 8.38 0.02 1 486 197 GLU C C 176.45 0.2 1 487 197 GLU N N 116.73 0.15 1 488 198 LEU H H 7.46 0.02 1 489 198 LEU C C 177.45 0.2 1 490 198 LEU N N 122.67 0.15 1 491 199 LEU H H 8.66 0.02 1 493 199 LEU N N 118.22 0.15 1 494 200 THR H H 8.95 0.02 1 495 200 THR C C 175.43 0.2 1 497 201 LEU H H 8.69 0.02 1 498 201 LEU C C 179.15 0.2 1 499 201 LEU N N 123.05 0.15 1 500 202 ALA H H 8.44 0.02 1 501 202 ALA C C 181.54 0.2 1 502 202 ALA N N 118.73 0.15 1 503 203 SER H H 7.75 0.02 1 504 203 SER C C 175.17 0.2 1 505 203 SER N N 118.54 0.15 1 506 204 ARG H H 9.06 0.02 1 507 204 ARG C C 178.58 0.2 1 508 204 ARG N N 123.68 0.15 1 509 205 GLN H H 8.22 0.02 1 510 205 GLN C C 177.21 0.2 1 511 205 GLN N N 117.55 0.15 1 512 206 GLN H H 7.61 0.02 1 513 206 GLN C C 177.92 0.2 1 514 206 GLN N N 118.15 0.15 1 515 207 LEU H H 7.98 0.02 1 516 207 LEU C C 178.35 0.2 1 517 207 LEU N N 121.15 0.15 1 518 208 ILE H H 7.80 0.02 1 519 208 ILE C C 177.33 0.2 1 520 208 ILE N N 118.20 0.15 1 521 209 ASP H H 8.69 0.02 1 522 209 ASP C C 181.45 0.2 1 523 209 ASP N N 122.39 0.15 1 524 210 TRP H H 8.03 0.02 1 526 210 TRP N N 120.47 0.15 1 527 211 MET H H 7.72 0.02 1 528 211 MET C C 180.35 0.2 1 530 212 GLU H H 9.64 0.02 1 531 212 GLU C C 178.19 0.2 1 532 212 GLU N N 124.83 0.15 1 533 213 ALA H H 7.33 0.02 1 534 213 ALA C C 175.54 0.2 1 535 213 ALA N N 119.64 0.15 1 536 214 ASP H H 6.97 0.02 1 537 214 ASP C C 177.44 0.2 1 538 214 ASP N N 115.80 0.15 1 539 215 LYS H H 9.44 0.02 1 540 215 LYS C C 179.69 0.2 1 541 215 LYS N N 127.31 0.15 1 542 216 VAL H H 7.18 0.02 1 543 216 VAL C C 175.14 0.2 1 544 216 VAL N N 110.02 0.15 1 545 217 ALA H H 8.94 0.02 1 546 217 ALA C C 178.36 0.2 1 547 217 ALA N N 125.69 0.15 1 548 218 GLY H H 8.93 0.02 1 549 218 GLY N N 114.41 0.15 1 550 219 PRO C C 175.19 0.2 1 551 220 LEU H H 6.79 0.02 1 552 220 LEU C C 176.41 0.2 1 553 220 LEU N N 114.07 0.15 1 554 221 LEU H H 6.89 0.02 1 555 221 LEU C C 178.59 0.2 1 556 221 LEU N N 123.49 0.15 1 557 222 ARG H H 8.93 0.02 1 558 222 ARG C C 177.48 0.2 1 559 222 ARG N N 116.00 0.15 1 560 223 SER H H 7.00 0.02 1 561 223 SER C C 174.07 0.2 1 562 223 SER N N 113.38 0.15 1 563 224 ALA H H 7.26 0.02 1 565 224 ALA N N 122.87 0.15 1 566 225 LEU H H 6.70 0.02 1 568 226 PRO C C 175.87 0.2 1 569 227 ALA H H 8.23 0.02 1 570 227 ALA C C 179.47 0.2 1 571 227 ALA N N 122.76 0.15 1 572 228 GLY H H 8.81 0.02 1 574 228 GLY N N 110.17 0.15 1 575 229 TRP H H 7.62 0.02 1 576 229 TRP C C 175.42 0.2 1 578 230 PHE H H 9.37 0.02 1 579 230 PHE C C 174.85 0.2 1 580 230 PHE N N 122.99 0.15 1 581 231 ILE H H 7.51 0.02 1 582 231 ILE C C 169.54 0.2 1 583 231 ILE N N 123.40 0.15 1 584 232 ALA H H 8.44 0.02 1 585 232 ALA C C 174.97 0.2 1 586 232 ALA N N 128.10 0.15 1 587 233 ASP H H 8.23 0.02 1 588 233 ASP C C 172.71 0.2 1 589 233 ASP N N 124.00 0.15 1 590 234 LYS H H 8.03 0.02 1 591 234 LYS C C 178.37 0.2 1 592 234 LYS N N 109.59 0.15 1 593 235 SER H H 8.23 0.02 1 594 235 SER C C 174.05 0.2 1 595 235 SER N N 115.70 0.15 1 596 236 GLY H H 8.62 0.02 1 597 236 GLY N N 102.62 0.15 1 598 237 ALA C C 175.55 0.2 1 599 238 GLY H H 7.78 0.02 1 600 238 GLY C C 172.80 0.2 1 601 238 GLY N N 108.11 0.15 1 602 239 GLU H H 7.87 0.02 1 603 239 GLU C C 176.11 0.2 1 604 239 GLU N N 117.19 0.15 1 605 240 ARG H H 9.46 0.02 1 606 240 ARG C C 176.09 0.2 1 607 240 ARG N N 118.17 0.15 1 608 241 GLY H H 8.79 0.02 1 609 241 GLY C C 177.37 0.2 1 610 241 GLY N N 102.86 0.15 1 611 242 SER H H 7.56 0.02 1 612 242 SER C C 175.05 0.2 1 613 242 SER N N 119.45 0.15 1 614 243 ARG H H 9.05 0.02 1 615 243 ARG C C 174.29 0.2 1 616 243 ARG N N 126.32 0.15 1 617 244 GLY H H 8.47 0.02 1 618 244 GLY C C 170.42 0.2 1 619 244 GLY N N 111.53 0.15 1 620 245 ILE H H 9.19 0.02 1 621 245 ILE C C 170.49 0.2 1 622 245 ILE N N 117.03 0.15 1 623 246 ILE H H 8.11 0.02 1 624 246 ILE C C 174.80 0.2 1 625 246 ILE N N 118.17 0.15 1 626 247 ALA H H 8.99 0.02 1 627 247 ALA C C 174.65 0.2 1 628 247 ALA N N 122.88 0.15 1 629 248 ALA H H 9.33 0.02 1 630 248 ALA C C 175.65 0.2 1 631 248 ALA N N 122.91 0.15 1 632 249 LEU H H 9.32 0.02 1 633 249 LEU C C 176.76 0.2 1 634 249 LEU N N 121.24 0.15 1 635 250 GLY H H 8.81 0.02 1 636 250 GLY N N 110.54 0.15 1 637 251 PRO C C 176.09 0.2 1 638 252 ASP H H 7.93 0.02 1 639 252 ASP C C 177.20 0.2 1 640 252 ASP N N 114.33 0.15 1 641 253 GLY H H 7.71 0.02 1 642 253 GLY C C 173.47 0.2 1 643 253 GLY N N 100.23 0.15 1 644 254 LYS H H 7.17 0.02 1 645 254 LYS N N 119.39 0.15 1 646 255 PRO C C 176.12 0.2 1 647 256 SER H H 8.53 0.02 1 648 256 SER C C 174.59 0.2 1 649 256 SER N N 112.55 0.15 1 650 257 ARG H H 8.83 0.02 1 651 257 ARG C C 174.55 0.2 1 652 257 ARG N N 123.14 0.15 1 653 258 ILE H H 9.24 0.02 1 654 258 ILE C C 174.63 0.2 1 655 258 ILE N N 122.73 0.15 1 656 259 VAL H H 9.20 0.02 1 657 259 VAL C C 173.62 0.2 1 658 259 VAL N N 126.33 0.15 1 659 260 VAL H H 8.23 0.02 1 660 260 VAL C C 173.85 0.2 1 661 260 VAL N N 125.43 0.15 1 662 261 ILE H H 8.34 0.02 1 663 261 ILE C C 174.40 0.2 1 664 261 ILE N N 123.15 0.15 1 665 262 TYR H H 8.73 0.02 1 667 262 TYR N N 122.38 0.15 1 668 263 THR H H 8.93 0.02 1 671 264 THR H H 8.02 0.02 1 674 265 GLY H H 8.67 0.02 1 677 266 SER H H 8.36 0.02 1 680 267 GLN H H 8.85 0.02 1 683 268 ALA H H 8.71 0.02 1 686 269 THR H H 8.65 0.02 1 689 270 MET H H 9.14 0.02 1 692 271 ASP H H 8.44 0.02 1 695 272 GLU H H 7.64 0.02 1 698 273 ARG H H 8.11 0.02 1 701 274 ASN H H 8.77 0.02 1 704 275 ARG H H 8.03 0.02 1 707 276 GLN H H 7.81 0.02 1 710 277 ILE H H 7.41 0.02 1 713 278 ALA H H 8.71 0.02 1 716 279 GLU H H 8.43 0.02 1 719 280 ILE H H 8.03 0.02 1 722 281 GLY H H 8.35 0.02 1 725 282 ALA H H 8.63 0.02 1 728 283 SER H H 7.50 0.02 1 731 284 LEU H H 8.20 0.02 1 734 285 ILE H H 7.96 0.02 1 737 286 LYS H H 8.11 0.02 1 740 287 HIS H H 7.61 0.02 1 743 288 TRP H H 7.25 0.02 1 stop_ save_