data_16392 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR relaxation data for the beta-lactamase TEM-1 ; _BMRB_accession_number 16392 _BMRB_flat_file_name bmr16392.str _Entry_type original _Submission_date 2009-07-02 _Accession_date 2009-07-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'R1,R2, 1H-15N-NOE, S2, Te, and Rex values for TEM-1' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gagne Stephane M. . 2 Savard Pierre-Yves . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count heteronucl_NOE 2 T1_relaxation 3 T2_relaxation 3 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "T1 relaxation values" 602 "T2 relaxation values" 602 "order parameters" 182 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-29 update BMRB 'corrected auth atom ID values in heteronuclear NOE save frame' 2009-07-14 update author 'update sequence comment' 2009-07-10 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6024 'Entry containing chemical shift data for this molecular system' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone dynamics of TEM-1 determined by NMR: evidence for a highly ordered protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _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 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11414 _Page_last 11424 _Year 2006 _Details . loop_ _Keyword Dynamics NMR TEM-1 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TEM-1 _Enzyme_commission_number 3.5.2.6 loop_ _Mol_system_component_name _Mol_label TEM-1 $TEM-1 stop_ _System_molecular_weight 28834.9 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 TEM-1 stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TEM-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TEM-1 _Molecular_mass 28834.9 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function Hydrolase stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 286 _Mol_residue_sequence ; MSIQHFRVALIPFFAAFCLP VFAHPGTLVKVKDAEDQLGA RVGYIELDLNSGKILESFRP EERFPMMSTFKVLLCGAVLS RVDAGQEQLGRRIHYSQNDL VEYSPVTEKHLTDGMTVREL CSAAITMSDNTAANLLLTTI GGPKELTAFLHNMGDHVTRL DRWEPELNEAIPNDERDTTM PAAMATTLRKLLTGELLTLA SRQQLIDWMEADKVAGPLLR SALPAGWFIADKSGAGERGS RGIIAALGPDGKPSRIVVIY TTGSQATMDERNRQIAEIGA SLIKHW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 MET 2 3 SER 3 4 ILE 4 5 GLN 5 6 HIS 6 7 PHE 7 8 ARG 8 9 VAL 9 10 ALA 10 11 LEU 11 12 ILE 12 13 PRO 13 14 PHE 14 15 PHE 15 16 ALA 16 17 ALA 17 18 PHE 18 19 CYS 19 20 LEU 20 21 PRO 21 22 VAL 22 23 PHE 23 24 ALA 24 26 HIS 25 27 PRO 26 28 GLY 27 29 THR 28 30 LEU 29 31 VAL 30 32 LYS 31 33 VAL 32 34 LYS 33 35 ASP 34 36 ALA 35 37 GLU 36 38 ASP 37 39 GLN 38 40 LEU 39 41 GLY 40 42 ALA 41 43 ARG 42 44 VAL 43 45 GLY 44 46 TYR 45 47 ILE 46 48 GLU 47 49 LEU 48 50 ASP 49 51 LEU 50 52 ASN 51 53 SER 52 54 GLY 53 55 LYS 54 56 ILE 55 57 LEU 56 58 GLU 57 59 SER 58 60 PHE 59 61 ARG 60 62 PRO 61 63 GLU 62 64 GLU 63 65 ARG 64 66 PHE 65 67 PRO 66 68 MET 67 69 MET 68 70 SER 69 71 THR 70 72 PHE 71 73 LYS 72 74 VAL 73 75 LEU 74 76 LEU 75 77 CYS 76 78 GLY 77 79 ALA 78 80 VAL 79 81 LEU 80 82 SER 81 83 ARG 82 84 VAL 83 85 ASP 84 86 ALA 85 87 GLY 86 88 GLN 87 89 GLU 88 90 GLN 89 91 LEU 90 92 GLY 91 93 ARG 92 94 ARG 93 95 ILE 94 96 HIS 95 97 TYR 96 98 SER 97 99 GLN 98 100 ASN 99 101 ASP 100 102 LEU 101 103 VAL 102 104 GLU 103 105 TYR 104 106 SER 105 107 PRO 106 108 VAL 107 109 THR 108 110 GLU 109 111 LYS 110 112 HIS 111 113 LEU 112 114 THR 113 115 ASP 114 116 GLY 115 117 MET 116 118 THR 117 119 VAL 118 120 ARG 119 121 GLU 120 122 LEU 121 123 CYS 122 124 SER 123 125 ALA 124 126 ALA 125 127 ILE 126 128 THR 127 129 MET 128 130 SER 129 131 ASP 130 132 ASN 131 133 THR 132 134 ALA 133 135 ALA 134 136 ASN 135 137 LEU 136 138 LEU 137 139 LEU 138 140 THR 139 141 THR 140 142 ILE 141 143 GLY 142 144 GLY 143 145 PRO 144 146 LYS 145 147 GLU 146 148 LEU 147 149 THR 148 150 ALA 149 151 PHE 150 152 LEU 151 153 HIS 152 154 ASN 153 155 MET 154 156 GLY 155 157 ASP 156 158 HIS 157 159 VAL 158 160 THR 159 161 ARG 160 162 LEU 161 163 ASP 162 164 ARG 163 165 TRP 164 166 GLU 165 167 PRO 166 168 GLU 167 169 LEU 168 170 ASN 169 171 GLU 170 172 ALA 171 173 ILE 172 174 PRO 173 175 ASN 174 176 ASP 175 177 GLU 176 178 ARG 177 179 ASP 178 180 THR 179 181 THR 180 182 MET 181 183 PRO 182 184 ALA 183 185 ALA 184 186 MET 185 187 ALA 186 188 THR 187 189 THR 188 190 LEU 189 191 ARG 190 192 LYS 191 193 LEU 192 194 LEU 193 195 THR 194 196 GLY 195 197 GLU 196 198 LEU 197 199 LEU 198 200 THR 199 201 LEU 200 202 ALA 201 203 SER 202 204 ARG 203 205 GLN 204 206 GLN 205 207 LEU 206 208 ILE 207 209 ASP 208 210 TRP 209 211 MET 210 212 GLU 211 213 ALA 212 214 ASP 213 215 LYS 214 216 VAL 215 217 ALA 216 218 GLY 217 219 PRO 218 220 LEU 219 221 LEU 220 222 ARG 221 223 SER 222 224 ALA 223 225 LEU 224 226 PRO 225 227 ALA 226 228 GLY 227 229 TRP 228 230 PHE 229 231 ILE 230 232 ALA 231 233 ASP 232 234 LYS 233 235 SER 234 236 GLY 235 237 ALA 236 238 GLY 237 239 GLU 238 240 ARG 239 241 GLY 240 242 SER 241 243 ARG 242 244 GLY 243 245 ILE 244 246 ILE 245 247 ALA 246 248 ALA 247 249 LEU 248 250 GLY 249 251 PRO 250 252 ASP 251 253 GLY 252 254 LYS 253 255 PRO 254 256 SER 255 257 ARG 256 258 ILE 257 259 VAL 258 260 VAL 259 261 ILE 260 262 TYR 261 263 THR 262 264 THR 263 265 GLY 264 266 SER 265 267 GLN 266 268 ALA 267 269 THR 268 270 MET 269 271 ASP 270 272 GLU 271 273 ARG 272 274 ASN 273 275 ARG 274 276 GLN 275 277 ILE 276 278 ALA 277 279 GLU 278 280 ILE 279 281 GLY 280 282 ALA 281 283 SER 282 284 LEU 283 285 ILE 284 286 LYS 285 287 HIS 286 288 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 PDB 1AXB "Tem-1 Beta-Lactamase From Escherichia Coli Inhibited With An Acylation Transition State Analog" 91.96 263 98.86 99.24 0.00e+00 PDB 1BT5 "Crystal Structure Of The Imipenem Inhibited Tem-1 Beta-Lactamase From Escherichia Coli" 91.96 263 98.86 99.24 0.00e+00 PDB 1BTL "Crystal Structure Of Escherichia Coli Tem1 Beta-Lactamase At 1.8 Angstroms Resolution" 91.96 263 98.86 99.24 0.00e+00 PDB 1CK3 "N276d Mutant Of Escherichia Coli Tem-1 Beta-Lactamase" 91.96 263 98.48 99.24 0.00e+00 PDB 1ERM "X-Ray Crystal Structure Of Tem-1 Beta Lactamase In Complex With A Designed Boronic Acid Inhibitor (1r)-1-Acetamido-2-(3-Carboxy" 91.96 263 99.24 99.24 0.00e+00 PDB 1ERO "X-Ray Crystal Structure Of Tem-1 Beta Lactamase In Complex With A Designed Boronic Acid Inhibitor (1r)-2- Phenylacetamido-2-(3-" 91.96 263 99.62 99.62 0.00e+00 PDB 1ERQ "X-Ray Crystal Structure Of Tem-1 Beta Lactamase In Complex With A Designed Boronic Acid Inhibitor (1r)-1-Acetamido-2- (3-Carbox" 91.96 263 99.62 99.62 0.00e+00 PDB 1ESU "S235a Mutant Of Tem1 Beta-Lactamase" 91.96 263 99.24 99.62 0.00e+00 PDB 1FQG "Molecular Structure Of The Acyl-Enzyme Intermediate In Tem- 1 Beta-Lactamase" 91.96 263 99.24 99.24 0.00e+00 PDB 1HTZ "Crystal Structure Of Tem52 Beta-Lactamase" 91.96 263 98.48 98.86 0.00e+00 PDB 1JTD "Crystal Structure Of Beta-Lactamase Inhibitor Protein-Ii In Complex With Tem-1 Beta-Lactamase" 91.96 263 99.24 99.24 0.00e+00 PDB 1JTG "Crystal Structure Of Tem-1 Beta-lactamase / Beta-lactamase Inhibitor Protein Complex" 91.96 263 98.86 99.24 0.00e+00 PDB 1JVJ "Crystal Structure Of N132a Mutant Of Tem-1 Beta-Lactamase In Complex With A N-Formimidoyl-Thienamycine" 91.96 263 99.24 99.24 0.00e+00 PDB 1JWP "Structure Of M182t Mutant Of Tem-1 Beta-Lactamase" 91.96 263 99.24 99.24 0.00e+00 PDB 1JWV "Crystal Structure Of G238a Mutant Of Tem-1 Beta-Lactamase In Complex With A Boronic Acid Inhibitor (Sefb4)" 91.96 263 99.24 99.24 0.00e+00 PDB 1JWZ "Crystal Structure Of Tem-64 Beta-Lactamase In Complex With A Boronic Acid Inhibitor (105)" 91.96 263 98.48 98.86 0.00e+00 PDB 1LHY "Crystal Structure Of Tem-30 Beta-lactamase At 2.0 Angstrom" 91.96 263 99.24 99.24 0.00e+00 PDB 1LI0 "Crystal Structure Of Tem-32 Beta-Lactamase At 1.6 Angstrom" 91.96 263 98.86 99.24 0.00e+00 PDB 1LI9 "Crystal Structure Of Tem-34 Beta-lactamase At 1.5 Angstrom" 91.96 263 99.24 99.62 0.00e+00 PDB 1M40 "Ultra High Resolution Crystal Structure Of Tem-1" 91.96 263 99.24 99.24 0.00e+00 PDB 1NXY "Crystal Structure Of The Complex Between M182t Mutant Of Tem-1 And A Boronic Acid Inhibitor (Sm2)" 91.96 263 99.24 99.24 0.00e+00 PDB 1NY0 "Crystal Structure Of The Complex Between M182t Mutant Of Tem-1 And A Boronic Acid Inhibitor (Nbf)" 91.96 263 99.24 99.24 0.00e+00 PDB 1NYM "Crystal Structure Of The Complex Between M182t Mutant Of Tem-1 And A Boronic Acid Inhibitor (Cxb)" 91.96 263 99.24 99.24 0.00e+00 PDB 1NYY "Crystal Structure Of The Complex Between M182t Mutant Of Tem-1 And A Boronic Acid Inhibitor (105)" 91.96 263 99.24 99.24 0.00e+00 PDB 1PZO "Tem-1 Beta-lactamase In Complex With A Novel, Core- Disrupting, Allosteric Inhibitor" 91.96 263 99.24 99.24 0.00e+00 PDB 1PZP "Tem-1 Beta-Lactamase In Complex With A Novel, Core- Disrupting, Allosteric Inhibitor" 91.96 263 99.24 99.24 0.00e+00 PDB 1S0W "1b Lactamse B LACTAMASE INHIBITOR" 91.96 263 99.62 99.62 0.00e+00 PDB 1TEM "6 Alpha Hydroxymethyl Penicilloic Acid Acylated On The Tem- 1 Beta-Lactamase From Escherichia Coli" 91.96 263 98.86 99.24 0.00e+00 PDB 1XPB "Structure Of Beta-Lactamase Tem1" 91.96 263 99.62 99.62 0.00e+00 PDB 1XXM "The Modular Architecture Of Protein-Protein Binding Site" 91.96 263 98.48 98.86 0.00e+00 PDB 1YT4 "Crystal Structure Of Tem-76 Beta-Lactamase At 1.4 Angstrom Resolution" 91.96 263 99.24 99.24 0.00e+00 PDB 1ZG4 "Tem1 Beta Lactamase" 100.00 286 98.95 99.30 0.00e+00 PDB 1ZG6 "Tem1 Beta Lactamase Mutant S70g" 100.00 286 98.60 98.95 0.00e+00 PDB 2B5R "1b Lactamase B LACTAMASE INHIBITOR" 91.96 263 98.48 98.86 0.00e+00 PDB 3C7U "Structural Insight Into The Kinetics And Cp Of Interactions Between Tem-1-Lactamase And Blip" 91.96 263 98.86 99.24 0.00e+00 PDB 3C7V "Structural Insight Into The Kinetics And Delta-Cp Of Interactions Between Tem-1 Beta-Lactamase And Blip" 91.96 263 98.86 99.24 0.00e+00 PDB 3CMZ "Tem-1 Class-A Beta-Lactamase L201p Mutant Apo Structure" 91.96 263 99.24 99.24 0.00e+00 PDB 3GMW "Crystal Structure Of Beta-Lactamse Inhibitory Protein-I (Blip-I) In Complex With Tem-1 Beta-Lactamase" 90.91 261 99.62 99.62 0.00e+00 PDB 3JYI "Structural And Biochemical Evidence That A Tem-1 {beta}- Lactamase Asn170gly Active Site Mutant Acts Via Substrate- Assisted Ca" 91.96 263 99.24 99.24 0.00e+00 PDB 3P98 "The Crystal Structure Of The Extended Spectrum Beta-Lactamase Tem-72 Reveals Inhibition By Citrate" 100.00 286 98.25 98.95 0.00e+00 PDB 4GKU "Crystal Structure Of Beta Lactamase In Pet-15b" 91.96 263 99.62 99.62 0.00e+00 PDB 4IBX "Crystal Structure Of Stabilized Tem-1 Beta-lactamase Variant V.13" 91.96 263 96.96 96.96 0.00e+00 PDB 4MEZ "Crystal Structure Of M68l/m69t Double Mutant Tem-1" 91.96 263 98.86 99.24 0.00e+00 PDB 4OQG "Crystal Structure Of Tem-1 Beta-lactamase In Complex With Boron-based Inhibitor Ec25" 91.96 263 98.86 99.24 0.00e+00 PDB 4RVA "A Triple Mutant In The Omega-loop Of Tem-1 Beta-lactamase Changes The Substrate Profile Via A Large Conformational Change And A" 91.96 263 98.10 98.48 0.00e+00 PDB 4RX2 "A Triple Mutant In The Omega-loop Of Tem-1 Beta-lactamase Changes The Substrate Profile Via A Large Conformational Change And A" 91.96 263 98.10 98.48 0.00e+00 PDB 4RX3 "A Triple Mutant In The Omega-loop Of Tem-1 Beta-lactamase Changes The Substrate Profile Via A Large Conformational Change And A" 91.96 263 98.10 98.48 0.00e+00 PDB 4ZJ1 "Crystal Structure Of P-acrylamido-phenylalanine Modified Tem1 Beta- Lactamase From Escherichia Coli : V216acrf Mutant" 100.00 297 98.60 98.95 0.00e+00 PDB 4ZJ2 "Crystal Structure Of P-acrylamido-phenylalanine Modified Tem1 Beta- Lactamase From Escherichia Coli :e166n Mutant" 100.00 297 98.25 98.60 0.00e+00 PDB 4ZJ3 "Crystal Structure Of Cephalexin Bound Acyl-enzyme Intermediate Of Val216acrf Mutant Tem1 Beta-lactamase From Escherichia Coli: " 100.00 297 97.90 98.25 0.00e+00 DBJ BAA00795 "ampicillin resistance protein [Shuttle vector pHY320PLK]" 100.00 286 99.65 99.65 0.00e+00 DBJ BAA03488 "beta-lactamase [Cloning vector pKF2]" 100.00 286 98.95 99.30 0.00e+00 DBJ BAA12825 "beta-lactamase [Cloning vector pBEN66]" 100.00 286 98.95 99.30 0.00e+00 DBJ BAA14388 "Ap resistance protein [synthetic construct]" 100.00 286 99.65 99.65 0.00e+00 DBJ BAA19239 "beta-lactamase [Cloning vector pBEN77]" 100.00 286 98.95 99.30 0.00e+00 EMBL CAA04868 "beta-lactamase [Escherichia coli]" 100.00 286 98.95 99.30 0.00e+00 EMBL CAA05682 "beta-lactamase [synthetic construct]" 100.00 286 98.95 99.30 0.00e+00 EMBL CAA05685 "beta-lactamase [synthetic construct]" 100.00 286 98.95 99.30 0.00e+00 EMBL CAA05686 "beta-lactamase [synthetic construct]" 100.00 286 98.95 99.30 0.00e+00 EMBL CAA05689 "beta-lactamase [synthetic construct]" 100.00 286 98.95 99.30 0.00e+00 GB AAA24057 "beta-lactamase [Escherichia coli]" 100.00 286 98.95 99.30 0.00e+00 GB AAA25053 "TEM-26B beta-lactamase [Klebsiella oxytoca]" 100.00 286 99.30 99.30 0.00e+00 GB AAA32208 "ampicillinase, partial [Enterobacteria phage f1]" 78.67 225 99.56 99.56 7.44e-162 GB AAA53119 "beta-lactamase [unidentified cloning vector]" 100.00 286 98.95 99.30 0.00e+00 GB AAA53121 "beta-lactamase [unidentified cloning vector]" 100.00 286 98.95 99.30 0.00e+00 PIR S60310 "extended spectrum beta-lactamase CAZ-2 - Klebsiella pneumoniae" 100.00 286 98.25 98.95 0.00e+00 PIR S60312 "extended spectrum beta-lactamase CAZ-7 - Klebsiella pneumoniae" 100.00 286 98.60 99.30 0.00e+00 PIR T51301 "beta-lactamase (EC 3.5.2.6) - fission yeast (Schizosaccharomyces pombe)" 100.00 286 98.95 99.30 0.00e+00 PRF 2018199A "beta lactamase IRT-4" 100.00 286 99.65 99.65 0.00e+00 REF NP_052173 "beta-lactamase [Neisseria gonorrhoeae]" 100.00 286 99.65 99.65 0.00e+00 REF NP_569411 "beta-lactamase [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 286 99.65 99.65 0.00e+00 REF NP_608310 "TEM beta-lactamase [Klebsiella pneumoniae]" 100.00 286 99.65 99.65 0.00e+00 REF NP_758767 "beta lactamase [Erwinia amylovora ATCC BAA-2158]" 98.60 283 97.87 97.87 0.00e+00 REF NP_775035 "BlaTEM1 [Citrobacter freundii]" 100.00 286 99.65 99.65 0.00e+00 SP P62593 "RecName: Full=Beta-lactamase TEM; AltName: Full=IRT-4; AltName: Full=Penicillinase; AltName: Full=TEM-1; AltName: Full=TEM-16/C" 100.00 286 99.65 99.65 0.00e+00 SP P62594 "RecName: Full=Beta-lactamase TEM; AltName: Full=Penicillinase; Flags: Precursor" 100.00 286 99.65 99.65 0.00e+00 SP Q48406 "RecName: Full=Beta-lactamase TEM-12; Flags: Precursor" 100.00 286 99.30 99.30 0.00e+00 TPE CAJ85677 "TPA: beta lactamase [Birmingham IncP-alpha plasmid]" 100.00 286 99.30 99.65 0.00e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $TEM-1 'E. coli' 562 Eubacteria . Escherichia coli bla 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 $TEM-1 'recombinant technology' . Escherichia coli BL21(DE3) pET-24a 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 $TEM-1 0.7 mM '[U-99% 15N]' DSS 0.1 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' imidazole 4.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_ModelFree _Saveframe_category software _Name ModelFree _Version 4.16 loop_ _Vendor _Address _Electronic_address Palmer . . stop_ loop_ _Task 'data analysis' 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 processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-T1_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-T1 _Sample_label $sample_1 save_ save_15N-T1_2 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-T1 _Sample_label $sample_1 save_ save_15N-T1_3 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-T1 _Sample_label $sample_1 save_ save_15N-T2_4 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-T2 _Sample_label $sample_1 save_ save_15N-T2_5 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-T2 _Sample_label $sample_1 save_ save_15N-T2_6 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-T2 _Sample_label $sample_1 save_ save_1H-15N-NOE_7 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-NOE _Sample_label $sample_1 save_ save_1H-15N-NOE_8 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-NOE _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.6 . pH pressure 1 . atm temperature 303.15 . 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 protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $VNMR stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name TEM-1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 26 GLY N 1.351 0.072 2 28 LEU N 1.263 0.054 3 29 VAL N 1.317 0.057 4 30 LYS N 1.343 0.058 5 32 LYS N 1.297 0.056 6 33 ASP N 1.341 0.058 7 34 ALA N 1.358 0.058 8 35 GLU N 1.354 0.058 9 36 ASP N 1.298 0.056 10 37 GLN N 1.365 0.059 11 38 LEU N 1.342 0.061 12 39 GLY N 1.299 0.056 13 41 ARG N 1.108 0.048 14 42 VAL N 1.190 0.082 15 44 TYR N 1.384 0.060 16 45 ILE N 1.472 0.063 17 46 GLU N 1.334 0.057 18 47 LEU N 1.334 0.057 19 49 LEU N 1.406 0.077 20 50 ASN N 1.249 0.054 21 52 GLY N 1.411 0.061 22 54 ILE N 1.324 0.057 23 55 LEU N 1.273 0.095 24 56 GLU N 1.225 0.053 25 57 SER N 1.238 0.053 26 58 PHE N 1.261 0.057 27 59 ARG N 1.230 0.098 28 62 GLU N 1.384 0.059 29 63 ARG N 1.284 0.055 30 66 MET N 1.506 0.093 31 67 MET N 1.351 0.076 32 69 THR N 1.469 0.069 33 70 PHE N 1.455 0.105 34 71 LYS N 1.352 0.068 35 72 VAL N 1.323 0.065 36 73 LEU N 1.335 0.079 37 74 LEU N 1.443 0.068 38 75 CYS N 1.306 0.063 39 76 GLY N 1.357 0.058 40 77 ALA N 1.430 0.061 41 78 VAL N 1.339 0.058 42 79 LEU N 1.361 0.067 43 80 SER N 1.375 0.059 44 81 ARG N 1.360 0.058 45 84 ALA N 1.314 0.056 46 85 GLY N 1.284 0.055 47 86 GLN N 1.260 0.054 48 87 GLU N 1.187 0.051 49 88 GLN N 1.262 0.054 50 89 LEU N 1.356 0.066 51 91 ARG N 1.348 0.058 52 92 ARG N 1.228 0.053 53 93 ILE N 1.292 0.061 54 95 TYR N 1.285 0.055 55 96 SER N 1.215 0.052 56 97 GLN N 1.277 0.055 57 98 ASN N 1.247 0.059 58 99 ASP N 1.264 0.054 59 100 LEU N 1.246 0.054 60 101 VAL N 1.354 0.093 61 102 GLU N 1.383 0.059 62 103 TYR N 1.287 0.069 63 104 SER N 1.310 0.056 64 107 THR N 1.185 0.080 65 108 GLU N 1.231 0.064 66 109 LYS N 1.315 0.057 67 110 HIS N 1.260 0.054 68 111 LEU N 1.346 0.058 69 112 THR N 1.311 0.070 70 113 ASP N 1.353 0.077 71 115 MET N 1.439 0.062 72 116 THR N 1.366 0.064 73 118 ARG N 1.385 0.089 74 119 GLU N 1.339 0.058 75 120 LEU N 1.321 0.086 76 125 ILE N 1.294 0.068 77 126 THR N 1.347 0.071 78 129 ASP N 1.469 0.084 79 130 ASN N 1.535 0.108 80 134 ASN N 1.383 0.059 81 135 LEU N 1.452 0.078 82 136 LEU N 1.331 0.057 83 139 THR N 1.387 0.060 84 140 ILE N 1.435 0.062 85 141 GLY N 1.350 0.058 86 142 GLY N 1.386 0.060 87 144 LYS N 1.330 0.057 88 145 GLU N 1.281 0.055 89 146 LEU N 1.442 0.062 90 147 THR N 1.257 0.054 91 148 ALA N 1.365 0.059 92 149 PHE N 1.403 0.060 93 151 HIS N 1.373 0.059 94 152 ASN N 1.317 0.057 95 153 MET N 1.353 0.058 96 156 HIS N 1.294 0.056 97 158 THR N 1.325 0.059 98 159 ARG N 1.404 0.067 99 161 ASP N 1.315 0.122 100 162 ARG N 1.194 0.067 101 164 GLU N 1.422 0.100 102 167 LEU N 1.376 0.063 103 168 ASN N 1.329 0.057 104 169 GLU N 1.342 0.058 105 173 ASN N 1.331 0.057 106 175 GLU N 1.336 0.070 107 177 ASP N 1.421 0.077 108 178 THR N 1.345 0.058 109 179 THR N 1.423 0.089 110 182 ALA N 1.393 0.060 111 183 ALA N 1.264 0.054 112 184 MET N 1.411 0.062 113 185 ALA N 1.400 0.060 114 187 THR N 1.420 0.061 115 188 LEU N 1.333 0.057 116 190 LYS N 1.485 0.064 117 191 LEU N 1.446 0.062 118 192 LEU N 1.356 0.058 119 193 THR N 1.412 0.061 120 195 GLU N 1.255 0.054 121 196 LEU N 1.138 0.049 122 198 THR N 1.267 0.064 123 199 LEU N 1.339 0.058 124 200 ALA N 1.351 0.058 125 201 SER N 1.300 0.056 126 203 GLN N 1.385 0.060 127 204 GLN N 1.391 0.060 128 205 LEU N 1.475 0.063 129 206 ILE N 1.384 0.060 130 208 TRP N 1.362 0.059 131 209 MET N 1.410 0.079 132 210 GLU N 1.374 0.073 133 211 ALA N 1.318 0.057 134 212 ASP N 1.349 0.061 135 215 ALA N 1.371 0.059 136 216 GLY N 1.299 0.150 137 218 LEU N 1.209 0.053 138 219 LEU N 1.325 0.150 139 220 ARG N 1.310 0.108 140 222 ALA N 1.308 0.056 141 223 LEU N 1.217 0.052 142 225 ALA N 1.208 0.052 143 226 GLY N 1.169 0.068 144 229 ILE N 1.340 0.058 145 230 ALA N 1.266 0.063 146 231 ASP N 1.282 0.097 147 232 LYS N 1.254 0.079 148 234 GLY N 1.210 0.063 149 237 GLU N 1.331 0.057 150 239 GLY N 1.311 0.056 151 240 SER N 1.350 0.058 152 242 GLY N 1.345 0.061 153 243 ILE N 1.371 0.059 154 247 LEU N 1.426 0.061 155 248 GLY N 1.389 0.064 156 250 ASP N 1.256 0.066 157 251 GLY N 1.350 0.068 158 252 LYS N 1.240 0.053 159 255 ARG N 1.470 0.063 160 257 VAL N 1.326 0.057 161 258 VAL N 1.324 0.063 162 260 TYR N 1.233 0.080 163 263 GLY N 1.231 0.057 164 264 SER N 1.383 0.059 165 266 ALA N 1.344 0.060 166 267 THR N 1.260 0.054 167 272 ASN N 1.312 0.056 168 273 ARG N 1.413 0.061 169 274 GLN N 1.336 0.057 170 275 ILE N 1.360 0.058 171 276 ALA N 1.416 0.069 172 278 ILE N 1.367 0.093 173 279 GLY N 1.367 0.061 174 281 SER N 1.328 0.057 175 282 LEU N 1.391 0.071 176 283 ILE N 1.417 0.061 177 286 TRP N 1.276 0.055 stop_ save_ save_heteronuclear_T1_list_2 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $VNMR stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name TEM-1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 26 GLY N 1.050 0.034 2 28 LEU N 1.075 0.031 3 29 VAL N 1.062 0.031 4 30 LYS N 1.060 0.031 5 32 LYS N 1.073 0.031 6 33 ASP N 1.085 0.031 7 34 ALA N 1.080 0.031 8 35 GLU N 1.066 0.031 9 36 ASP N 1.045 0.030 10 37 GLN N 1.070 0.031 11 38 LEU N 1.058 0.031 12 39 GLY N 1.028 0.030 13 41 ARG N 0.897 0.026 14 42 VAL N 0.956 0.038 15 44 TYR N 1.076 0.031 16 45 ILE N 1.102 0.032 17 46 GLU N 1.054 0.033 18 47 LEU N 1.027 0.030 19 49 LEU N 1.121 0.035 20 50 ASN N 1.019 0.030 21 51 SER N 1.045 0.030 22 52 GLY N 1.110 0.032 23 54 ILE N 1.030 0.030 24 55 LEU N 0.970 0.045 25 56 GLU N 0.946 0.027 26 57 SER N 0.938 0.027 27 58 PHE N 0.951 0.028 28 59 ARG N 1.004 0.031 29 61 GLU N 0.964 0.028 30 62 GLU N 1.056 0.031 31 63 ARG N 1.009 0.029 32 66 MET N 1.058 0.056 33 67 MET N 1.103 0.038 34 69 THR N 1.147 0.038 35 70 PHE N 1.153 0.076 36 71 LYS N 1.045 0.050 37 72 VAL N 1.018 0.038 38 73 LEU N 1.059 0.044 39 74 LEU N 1.036 0.044 40 75 CYS N 1.046 0.044 41 76 GLY N 1.065 0.036 42 77 ALA N 1.119 0.032 43 78 VAL N 1.048 0.030 44 79 LEU N 0.999 0.036 45 80 SER N 1.073 0.031 46 81 ARG N 1.038 0.032 47 84 ALA N 1.045 0.030 48 85 GLY N 0.995 0.029 49 86 GLN N 0.973 0.028 50 87 GLU N 0.951 0.028 51 88 GLN N 0.970 0.032 52 89 LEU N 1.055 0.031 53 91 ARG N 1.057 0.031 54 92 ARG N 0.948 0.035 55 93 ILE N 1.013 0.032 56 94 HIS N 1.028 0.030 57 95 TYR N 0.980 0.028 58 96 SER N 0.976 0.028 59 97 GLN N 1.010 0.029 60 98 ASN N 1.005 0.029 61 99 ASP N 1.022 0.030 62 100 LEU N 0.944 0.027 63 101 VAL N 1.061 0.063 64 102 GLU N 1.072 0.031 65 103 TYR N 0.951 0.037 66 104 SER N 1.022 0.030 67 107 THR N 0.954 0.051 68 108 GLU N 1.008 0.029 69 109 LYS N 1.019 0.030 70 110 HIS N 0.983 0.029 71 111 LEU N 1.079 0.031 72 112 THR N 1.013 0.032 73 113 ASP N 1.057 0.031 74 115 MET N 1.041 0.030 75 116 THR N 1.089 0.032 76 117 VAL N 1.051 0.049 77 118 ARG N 1.026 0.031 78 119 GLU N 1.016 0.029 79 120 LEU N 1.072 0.035 80 123 ALA N 1.062 0.042 81 125 ILE N 0.991 0.045 82 126 THR N 0.941 0.051 83 127 MET N 1.024 0.045 84 129 ASP N 1.077 0.078 85 130 ASN N 1.134 0.054 86 134 ASN N 1.085 0.031 87 135 LEU N 1.082 0.038 88 136 LEU N 1.060 0.036 89 137 LEU N 1.063 0.048 90 139 THR N 1.110 0.032 91 140 ILE N 1.055 0.031 92 141 GLY N 1.114 0.032 93 142 GLY N 1.058 0.031 94 144 LYS N 1.105 0.032 95 145 GLU N 1.032 0.030 96 146 LEU N 1.097 0.032 97 147 THR N 1.057 0.031 98 148 ALA N 1.049 0.030 99 149 PHE N 1.058 0.031 100 151 HIS N 1.051 0.030 101 152 ASN N 1.048 0.030 102 153 MET N 1.026 0.030 103 154 GLY N 1.012 0.032 104 155 ASP N 0.973 0.033 105 156 HIS N 0.990 0.029 106 157 VAL N 1.091 0.035 107 158 THR N 1.039 0.030 108 159 ARG N 1.081 0.031 109 161 ASP N 0.972 0.053 110 162 ARG N 0.898 0.031 111 164 GLU N 1.010 0.052 112 167 LEU N 1.043 0.032 113 168 ASN N 1.042 0.030 114 169 GLU N 1.017 0.030 115 173 ASN N 1.016 0.029 116 174 ASP N 0.997 0.029 117 175 GLU N 1.043 0.030 118 176 ARG N 1.096 0.032 119 177 ASP N 1.053 0.039 120 178 THR N 1.009 0.029 121 179 THR N 1.039 0.032 122 182 ALA N 1.060 0.031 123 183 ALA N 0.946 0.027 124 184 MET N 1.050 0.030 125 185 ALA N 1.099 0.032 126 187 THR N 1.067 0.031 127 188 LEU N 1.060 0.031 128 190 LYS N 1.110 0.032 129 191 LEU N 1.044 0.032 130 192 LEU N 1.039 0.030 131 193 THR N 1.114 0.032 132 195 GLU N 0.958 0.028 133 196 LEU N 0.907 0.026 134 198 THR N 0.993 0.029 135 199 LEU N 1.072 0.031 136 200 ALA N 1.054 0.031 137 201 SER N 1.067 0.031 138 203 GLN N 1.078 0.032 139 204 GLN N 1.068 0.031 140 205 LEU N 1.111 0.038 141 206 ILE N 1.101 0.032 142 207 ASP N 1.095 0.032 143 208 TRP N 1.086 0.031 144 209 MET N 1.065 0.049 145 210 GLU N 1.112 0.053 146 211 ALA N 1.061 0.031 147 212 ASP N 1.047 0.036 148 215 ALA N 1.100 0.032 149 216 GLY N 1.081 0.100 150 218 LEU N 0.978 0.028 151 219 LEU N 0.969 0.062 152 220 ARG N 1.061 0.040 153 222 ALA N 1.008 0.029 154 223 LEU N 0.917 0.027 155 225 ALA N 0.972 0.028 156 226 GLY N 0.932 0.030 157 227 TRP N 1.035 0.030 158 228 PHE N 0.961 0.041 159 229 ILE N 1.002 0.029 160 230 ALA N 0.945 0.028 161 231 ASP N 1.031 0.043 162 232 LYS N 1.039 0.040 163 234 GLY N 0.956 0.040 164 236 GLY N 0.965 0.038 165 237 GLU N 1.102 0.032 166 239 GLY N 1.016 0.029 167 240 SER N 1.054 0.031 168 242 GLY N 0.969 0.028 169 243 ILE N 1.066 0.031 170 246 ALA N 0.986 0.043 171 247 LEU N 1.057 0.031 172 248 GLY N 1.070 0.031 173 250 ASP N 1.011 0.029 174 251 GLY N 1.046 0.054 175 252 LYS N 0.987 0.029 176 254 SER N 1.034 0.066 177 255 ARG N 1.113 0.032 178 257 VAL N 1.008 0.029 179 258 VAL N 0.988 0.031 180 260 TYR N 1.002 0.037 181 263 GLY N 0.996 0.029 182 264 SER N 1.079 0.031 183 265 GLN N 0.994 0.029 184 266 ALA N 1.071 0.031 185 267 THR N 1.028 0.030 186 269 ASP N 1.069 0.031 187 272 ASN N 1.065 0.031 188 273 ARG N 1.092 0.032 189 274 GLN N 1.049 0.030 190 275 ILE N 1.063 0.031 191 276 ALA N 1.093 0.035 192 278 ILE N 1.067 0.034 193 279 GLY N 1.091 0.032 194 280 ALA N 1.109 0.032 195 281 SER N 1.040 0.030 196 282 LEU N 1.065 0.032 197 283 ILE N 1.108 0.032 198 286 TRP N 1.008 0.029 stop_ save_ save_heteronuclear_T1_list_3 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $VNMR stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name TEM-1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 26 GLY N 0.805 0.030 2 28 LEU N 0.757 0.028 3 29 VAL N 0.750 0.029 4 30 LYS N 0.759 0.033 5 31 VAL N 0.739 0.027 6 32 LYS N 0.719 0.028 7 33 ASP N 0.771 0.029 8 34 ALA N 0.741 0.043 9 35 GLU N 0.741 0.037 10 36 ASP N 0.751 0.028 11 37 GLN N 0.763 0.028 12 38 LEU N 0.738 0.027 13 39 GLY N 0.756 0.028 14 40 ALA N 0.677 0.062 15 41 ARG N 0.684 0.026 16 42 VAL N 0.667 0.041 17 43 GLY N 0.678 0.031 18 44 TYR N 0.750 0.028 19 45 ILE N 0.781 0.029 20 46 GLU N 0.729 0.027 21 47 LEU N 0.734 0.027 22 49 LEU N 0.782 0.036 23 50 ASN N 0.833 0.057 24 51 SER N 0.804 0.030 25 52 GLY N 0.837 0.031 26 53 LYS N 0.927 0.122 27 54 ILE N 0.757 0.028 28 55 LEU N 0.672 0.032 29 56 GLU N 0.659 0.024 30 57 SER N 0.681 0.025 31 58 PHE N 0.680 0.027 32 59 ARG N 0.682 0.025 33 61 GLU N 0.676 0.029 34 62 GLU N 0.748 0.028 35 63 ARG N 0.720 0.027 36 64 PHE N 0.755 0.027 37 66 MET N 0.804 0.030 38 67 MET N 0.793 0.029 39 69 THR N 0.852 0.032 40 70 PHE N 0.762 0.048 41 71 LYS N 0.791 0.038 42 72 VAL N 0.735 0.027 43 73 LEU N 0.753 0.028 44 74 LEU N 0.729 0.027 45 75 CYS N 0.733 0.029 46 76 GLY N 0.766 0.028 47 77 ALA N 0.772 0.029 48 78 VAL N 0.726 0.027 49 79 LEU N 0.743 0.027 50 80 SER N 0.790 0.029 51 81 ARG N 0.752 0.046 52 82 VAL N 0.744 0.028 53 84 ALA N 0.699 0.037 54 85 GLY N 0.719 0.027 55 86 GLN N 0.680 0.025 56 87 GLU N 0.660 0.048 57 88 GLN N 0.692 0.026 58 89 LEU N 0.735 0.027 59 90 GLY N 0.799 0.029 60 91 ARG N 0.726 0.035 61 92 ARG N 0.719 0.027 62 93 ILE N 0.743 0.028 63 94 HIS N 0.719 0.034 64 95 TYR N 0.720 0.035 65 96 SER N 0.701 0.036 66 97 GLN N 0.763 0.045 67 98 ASN N 0.849 0.044 68 99 ASP N 0.710 0.026 69 100 LEU N 0.663 0.027 70 101 VAL N 0.703 0.027 71 102 GLU N 0.740 0.037 72 103 TYR N 0.715 0.026 73 104 SER N 0.674 0.025 74 107 THR N 0.655 0.024 75 108 GLU N 0.744 0.028 76 109 LYS N 0.709 0.026 77 110 HIS N 0.688 0.037 78 111 LEU N 0.771 0.033 79 112 THR N 0.761 0.040 80 113 ASP N 0.844 0.042 81 115 MET N 0.783 0.029 82 116 THR N 0.734 0.036 83 117 VAL N 0.752 0.028 84 118 ARG N 0.732 0.030 85 119 GLU N 0.703 0.036 86 120 LEU N 0.733 0.043 87 121 CYS N 0.737 0.027 88 123 ALA N 0.746 0.028 89 125 ILE N 0.714 0.026 90 126 THR N 0.736 0.048 91 127 MET N 0.709 0.026 92 128 SER N 0.821 0.030 93 129 ASP N 0.761 0.041 94 130 ASN N 0.790 0.044 95 131 THR N 0.777 0.029 96 132 ALA N 0.806 0.055 97 133 ALA N 0.713 0.030 98 134 ASN N 0.782 0.029 99 135 LEU N 0.770 0.029 100 136 LEU N 0.786 0.029 101 137 LEU N 0.760 0.050 102 138 THR N 0.761 0.028 103 139 THR N 0.788 0.029 104 140 ILE N 0.741 0.030 105 141 GLY N 0.759 0.035 106 142 GLY N 0.786 0.029 107 144 LYS N 0.816 0.037 108 145 GLU N 0.729 0.051 109 146 LEU N 0.784 0.029 110 147 THR N 0.702 0.027 111 148 ALA N 0.719 0.031 112 149 PHE N 0.721 0.028 113 151 HIS N 0.724 0.027 114 152 ASN N 0.725 0.029 115 153 MET N 0.757 0.044 116 154 GLY N 0.737 0.027 117 155 ASP N 0.711 0.026 118 156 HIS N 0.712 0.035 119 157 VAL N 0.748 0.037 120 158 THR N 0.746 0.042 121 159 ARG N 0.799 0.030 122 161 ASP N 0.701 0.027 123 162 ARG N 0.657 0.032 124 164 GLU N 0.724 0.029 125 166 GLU N 0.749 0.028 126 167 LEU N 0.751 0.028 127 168 ASN N 0.727 0.043 128 169 GLU N 0.739 0.043 129 170 ALA N 0.778 0.029 130 173 ASN N 0.748 0.042 131 174 ASP N 0.722 0.033 132 175 GLU N 0.763 0.028 133 176 ARG N 0.779 0.029 134 177 ASP N 0.743 0.028 135 178 THR N 0.788 0.029 136 179 THR N 0.772 0.029 137 180 MET N 0.728 0.027 138 182 ALA N 0.749 0.041 139 183 ALA N 0.683 0.026 140 184 MET N 0.739 0.027 141 185 ALA N 0.787 0.029 142 187 THR N 0.764 0.028 143 188 LEU N 0.783 0.029 144 189 ARG N 0.777 0.029 145 190 LYS N 0.770 0.028 146 191 LEU N 0.751 0.028 147 192 LEU N 0.715 0.026 148 193 THR N 0.785 0.034 149 194 GLY N 0.922 0.034 150 195 GLU N 0.743 0.038 151 196 LEU N 0.677 0.040 152 198 THR N 0.695 0.026 153 199 LEU N 0.764 0.030 154 200 ALA N 0.776 0.029 155 201 SER N 0.762 0.028 156 203 GLN N 0.761 0.028 157 204 GLN N 0.752 0.048 158 205 LEU N 0.796 0.029 159 206 ILE N 0.753 0.028 160 207 ASP N 0.794 0.029 161 208 TRP N 0.775 0.029 162 209 MET N 0.765 0.028 163 210 GLU N 0.786 0.029 164 211 ALA N 0.740 0.035 165 212 ASP N 0.744 0.028 166 215 ALA N 0.830 0.031 167 216 GLY N 0.854 0.067 168 218 LEU N 0.697 0.026 169 219 LEU N 0.682 0.025 170 220 ARG N 0.723 0.033 171 222 ALA N 0.732 0.027 172 223 LEU N 0.662 0.030 173 225 ALA N 0.704 0.027 174 226 GLY N 0.686 0.036 175 227 TRP N 0.710 0.063 176 228 PHE N 0.702 0.026 177 229 ILE N 0.743 0.043 178 230 ALA N 0.661 0.032 179 231 ASP N 0.719 0.029 180 232 LYS N 0.707 0.026 181 234 GLY N 0.703 0.026 182 236 GLY N 0.705 0.029 183 237 GLU N 0.791 0.031 184 238 ARG N 0.787 0.029 185 239 GLY N 0.742 0.039 186 240 SER N 0.808 0.048 187 242 GLY N 0.753 0.028 188 243 ILE N 0.743 0.027 189 244 ILE N 0.774 0.049 190 245 ALA N 0.730 0.027 191 246 ALA N 0.694 0.030 192 247 LEU N 0.733 0.027 193 248 GLY N 0.735 0.030 194 250 ASP N 0.723 0.027 195 251 GLY N 0.726 0.050 196 252 LYS N 0.677 0.031 197 254 SER N 0.718 0.027 198 255 ARG N 0.791 0.029 199 256 ILE N 0.746 0.028 200 257 VAL N 0.706 0.026 201 258 VAL N 0.669 0.025 202 259 ILE N 0.736 0.027 203 260 TYR N 0.742 0.027 204 261 THR N 0.700 0.026 205 262 THR N 0.699 0.048 206 263 GLY N 0.737 0.027 207 264 SER N 0.820 0.030 208 265 GLN N 0.785 0.030 209 266 ALA N 0.823 0.030 210 267 THR N 0.767 0.030 211 269 ASP N 0.830 0.031 212 270 GLU N 0.734 0.039 213 271 ARG N 0.747 0.028 214 272 ASN N 0.761 0.029 215 273 ARG N 0.756 0.028 216 274 GLN N 0.732 0.027 217 275 ILE N 0.702 0.040 218 276 ALA N 0.782 0.029 219 277 GLU N 0.702 0.032 220 278 ILE N 0.730 0.027 221 279 GLY N 0.780 0.029 222 280 ALA N 0.766 0.038 223 281 SER N 0.714 0.026 224 282 LEU N 0.778 0.029 225 283 ILE N 0.793 0.033 226 285 HIS N 0.677 0.059 227 286 TRP N 0.761 0.032 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $VNMR stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type Nz _T2_value_units s-1 _Mol_system_component_name TEM-1 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 26 GLY N 14.754 0.75 . . 2 28 LEU N 15.337 0.690 . . 3 29 VAL N 15.949 0.718 . . 4 30 LYS N 15.327 0.690 . . 5 32 LYS N 15.996 0.720 . . 6 33 ASP N 13.689 0.616 . . 7 34 ALA N 15.496 0.697 . . 8 35 GLU N 16.457 0.741 . . 9 36 ASP N 15.387 0.692 . . 10 37 GLN N 15.434 0.695 . . 11 38 LEU N 15.837 0.713 . . 12 39 GLY N 16.163 0.727 . . 13 41 ARG N 12.102 0.545 . . 14 42 VAL N 15.720 0.994 . . 15 44 TYR N 15.453 0.695 . . 16 45 ILE N 16.738 0.753 . . 17 46 GLU N 16.264 0.732 . . 18 47 LEU N 14.010 0.630 . . 19 49 LEU N 15.072 0.832 . . 20 50 ASN N 14.565 0.655 . . 21 52 GLY N 15.508 0.698 . . 22 54 ILE N 13.553 0.610 . . 23 55 LEU N 16.695 1.376 . . 24 56 GLU N 16.039 0.722 . . 25 57 SER N 16.336 0.735 . . 26 58 PHE N 15.962 0.718 . . 27 59 ARG N 16.474 1.392 . . 28 62 GLU N 14.210 0.639 . . 29 63 ARG N 15.105 0.680 . . 30 66 MET N 18.221 0.998 . . 31 67 MET N 15.488 0.851 . . 32 69 THR N 18.013 0.850 . . 33 70 PHE N 17.569 1.434 . . 34 71 LYS N 16.291 1.006 . . 35 72 VAL N 16.478 0.814 . . 36 73 LEU N 15.206 0.839 . . 37 74 LEU N 17.890 0.805 . . 38 75 CYS N 17.568 0.886 . . 39 76 GLY N 16.185 0.728 . . 40 77 ALA N 14.883 0.670 . . 41 78 VAL N 16.514 0.743 . . 42 79 LEU N 17.047 0.833 . . 43 80 SER N 16.341 0.735 . . 44 81 ARG N 16.165 0.727 . . 45 84 ALA N 15.708 0.707 . . 46 85 GLY N 15.262 0.687 . . 47 86 GLN N 16.400 0.738 . . 48 87 GLU N 14.409 0.648 . . 49 88 GLN N 14.060 0.633 . . 50 89 LEU N 15.182 0.790 . . 51 91 ARG N 16.263 0.732 . . 52 92 ARG N 15.885 0.784 . . 53 93 ILE N 15.843 0.882 . . 54 95 TYR N 13.561 0.610 . . 55 96 SER N 14.103 0.635 . . 56 97 GLN N 15.657 0.705 . . 57 98 ASN N 17.763 0.969 . . 58 99 ASP N 15.685 0.706 . . 59 100 LEU N 15.493 0.697 . . 60 101 VAL N 15.096 0.958 . . 61 102 GLU N 14.296 0.643 . . 62 103 TYR N 14.373 0.850 . . 63 104 SER N 14.169 0.638 . . 64 107 THR N 15.607 1.185 . . 65 108 GLU N 17.292 0.974 . . 66 109 LYS N 16.710 0.752 . . 67 110 HIS N 14.687 0.661 . . 68 111 LEU N 14.991 0.675 . . 69 112 THR N 14.933 0.992 . . 70 113 ASP N 15.790 0.711 . . 71 115 MET N 15.850 0.713 . . 72 116 THR N 14.446 0.700 . . 73 118 ARG N 17.118 1.101 . . 74 119 GLU N 16.802 0.756 . . 75 120 LEU N 16.378 1.074 . . 76 125 ILE N 18.281 0.989 . . 77 126 THR N 21.023 1.614 . . 78 129 ASP N 17.565 0.976 . . 79 130 ASN N 15.841 1.252 . . 80 134 ASN N 14.738 0.663 . . 81 135 LEU N 15.849 0.787 . . 82 136 LEU N 15.392 0.693 . . 83 139 THR N 14.293 0.643 . . 84 140 ILE N 14.639 0.659 . . 85 141 GLY N 14.528 0.654 . . 86 142 GLY N 15.057 0.678 . . 87 144 LYS N 16.397 0.738 . . 88 145 GLU N 15.392 0.693 . . 89 146 LEU N 15.923 0.717 . . 90 147 THR N 16.950 0.763 . . 91 148 ALA N 16.113 0.725 . . 92 149 PHE N 15.686 0.706 . . 93 151 HIS N 16.775 0.755 . . 94 152 ASN N 16.228 0.730 . . 95 153 MET N 14.633 0.658 . . 96 156 HIS N 14.771 0.665 . . 97 158 THR N 14.141 0.636 . . 98 159 ARG N 16.196 0.740 . . 99 161 ASP N 14.958 1.430 . . 100 162 ARG N 15.566 0.809 . . 101 164 GLU N 17.147 1.087 . . 102 167 LEU N 19.881 0.895 . . 103 168 ASN N 18.131 0.816 . . 104 169 GLU N 16.905 0.761 . . 105 173 ASN N 14.977 0.674 . . 106 175 GLU N 13.691 0.703 . . 107 177 ASP N 16.449 0.866 . . 108 178 THR N 15.120 0.680 . . 109 179 THR N 17.010 1.122 . . 110 182 ALA N 15.802 0.711 . . 111 183 ALA N 14.402 0.648 . . 112 184 MET N 16.777 0.755 . . 113 185 ALA N 16.332 0.735 . . 114 187 THR N 15.071 0.678 . . 115 188 LEU N 16.172 1.041 . . 116 190 LYS N 15.436 0.695 . . 117 191 LEU N 16.408 0.738 . . 118 192 LEU N 15.409 0.693 . . 119 193 THR N 14.760 0.688 . . 120 195 GLU N 13.634 0.614 . . 121 196 LEU N 12.407 0.558 . . 122 198 THR N 16.708 0.845 . . 123 199 LEU N 15.044 0.677 . . 124 200 ALA N 15.005 0.675 . . 125 201 SER N 15.554 0.700 . . 126 203 GLN N 15.968 0.719 . . 127 204 GLN N 15.965 0.718 . . 128 205 LEU N 16.206 0.729 . . 129 206 ILE N 15.776 0.710 . . 130 208 TRP N 15.090 0.679 . . 131 209 MET N 16.196 0.757 . . 132 210 GLU N 17.775 1.045 . . 133 211 ALA N 15.819 0.712 . . 134 212 ASP N 18.114 0.818 . . 135 215 ALA N 15.390 0.782 . . 136 216 GLY N 23.640 3.341 . . 137 218 LEU N 20.546 0.925 . . 138 219 LEU N 18.888 3.835 . . 139 220 ARG N 17.293 1.443 . . 140 222 ALA N 14.378 0.647 . . 141 223 LEU N 15.362 0.691 . . 142 225 ALA N 13.678 0.616 . . 143 226 GLY N 13.753 0.896 . . 144 229 ILE N 15.796 0.711 . . 145 230 ALA N 15.696 0.765 . . 146 231 ASP N 16.014 1.379 . . 147 232 LYS N 19.481 1.391 . . 148 234 GLY N 17.629 1.077 . . 149 237 GLU N 17.250 0.776 . . 150 239 GLY N 15.918 0.716 . . 151 240 SER N 17.264 0.777 . . 152 242 GLY N 17.085 0.868 . . 153 243 ILE N 17.321 0.779 . . 154 247 LEU N 15.583 0.701 . . 155 248 GLY N 16.496 0.798 . . 156 250 ASP N 18.474 0.921 . . 157 251 GLY N 22.163 1.260 . . 158 252 LYS N 16.298 0.733 . . 159 255 ARG N 15.727 0.708 . . 160 257 VAL N 15.411 0.693 . . 161 258 VAL N 15.568 0.930 . . 162 260 TYR N 16.648 1.256 . . 163 263 GLY N 18.272 0.834 . . 164 264 SER N 14.276 0.642 . . 165 266 ALA N 13.900 0.760 . . 166 267 THR N 16.208 0.729 . . 167 272 ASN N 16.003 0.809 . . 168 273 ARG N 17.081 0.769 . . 169 274 GLN N 16.582 0.746 . . 170 275 ILE N 17.272 0.777 . . 171 276 ALA N 15.031 0.790 . . 172 278 ILE N 13.983 0.989 . . 173 279 GLY N 16.145 0.746 . . 174 281 SER N 15.844 0.713 . . 175 282 LEU N 15.485 0.769 . . 176 283 ILE N 16.758 0.754 . . 177 286 TRP N 13.341 0.600 . . stop_ save_ save_heteronuclear_T2_list_2 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $VNMR stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units s-1 _Mol_system_component_name TEM-1 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 26 GLY N 14.752 0.403 . . 2 28 LEU N 16.477 0.445 . . 3 29 VAL N 17.653 0.477 . . 4 30 LYS N 16.594 0.448 . . 5 32 LYS N 17.292 0.467 . . 6 33 ASP N 16.117 0.435 . . 7 34 ALA N 16.134 0.436 . . 8 35 GLU N 17.600 0.565 . . 9 36 ASP N 16.181 0.437 . . 10 37 GLN N 16.852 0.455 . . 11 38 LEU N 17.052 0.630 . . 12 39 GLY N 17.121 0.462 . . 13 41 ARG N 12.583 0.340 . . 14 42 VAL N 17.517 0.473 . . 15 44 TYR N 16.917 0.665 . . 16 45 ILE N 15.804 0.427 . . 17 46 GLU N 16.071 0.605 . . 18 47 LEU N 15.475 0.418 . . 19 49 LEU N 16.547 0.576 . . 20 50 ASN N 15.440 0.417 . . 21 51 SER N 15.059 0.407 . . 22 52 GLY N 16.103 0.435 . . 23 54 ILE N 14.213 0.384 . . 24 55 LEU N 18.476 0.499 . . 25 56 GLU N 17.529 0.492 . . 26 57 SER N 16.561 0.447 . . 27 58 PHE N 16.277 0.439 . . 28 59 ARG N 15.779 0.557 . . 29 61 GLU N 16.728 0.452 . . 30 62 GLU N 15.714 0.450 . . 31 63 ARG N 15.970 0.431 . . 32 66 MET N 19.321 0.927 . . 33 67 MET N 17.402 0.470 . . 34 69 THR N 17.980 0.921 . . 35 70 PHE N 17.789 0.480 . . 36 71 LYS N 17.116 0.462 . . 37 72 VAL N 17.759 0.479 . . 38 73 LEU N 16.990 0.459 . . 39 74 LEU N 18.090 0.488 . . 40 75 CYS N 21.035 2.096 . . 41 76 GLY N 16.542 0.950 . . 42 77 ALA N 16.725 0.452 . . 43 78 VAL N 18.017 0.486 . . 44 79 LEU N 18.072 0.488 . . 45 80 SER N 17.849 0.482 . . 46 81 ARG N 18.198 1.145 . . 47 84 ALA N 16.581 0.459 . . 48 85 GLY N 16.370 0.442 . . 49 86 GLN N 17.411 0.516 . . 50 87 GLU N 15.463 0.417 . . 51 88 GLN N 14.843 0.401 . . 52 89 LEU N 15.332 0.467 . . 53 91 ARG N 17.838 0.574 . . 54 92 ARG N 16.722 0.451 . . 55 93 ILE N 16.251 0.595 . . 56 94 HIS N 15.258 0.412 . . 57 95 TYR N 13.981 0.377 . . 58 96 SER N 15.266 0.412 . . 59 97 GLN N 16.383 0.442 . . 60 98 ASN N 17.271 0.466 . . 61 99 ASP N 18.237 1.034 . . 62 100 LEU N 17.400 0.470 . . 63 101 VAL N 16.415 0.443 . . 64 102 GLU N 15.182 0.410 . . 65 103 TYR N 14.144 0.382 . . 66 104 SER N 15.368 0.415 . . 67 107 THR N 17.244 0.992 . . 68 108 GLU N 19.333 0.522 . . 69 109 LYS N 17.256 0.466 . . 70 110 HIS N 16.200 0.437 . . 71 111 LEU N 16.317 0.441 . . 72 112 THR N 16.677 0.591 . . 73 113 ASP N 17.556 0.700 . . 74 115 MET N 15.853 0.428 . . 75 116 THR N 15.941 0.599 . . 76 117 VAL N 17.291 0.510 . . 77 118 ARG N 17.227 0.554 . . 78 119 GLU N 18.256 0.493 . . 79 120 LEU N 17.301 0.858 . . 80 123 ALA N 18.702 0.505 . . 81 125 ILE N 17.316 0.468 . . 82 126 THR N 22.703 1.008 . . 83 127 MET N 16.865 0.455 . . 84 129 ASP N 20.814 1.353 . . 85 130 ASN N 15.957 1.337 . . 86 134 ASN N 17.443 0.635 . . 87 135 LEU N 17.530 0.783 . . 88 136 LEU N 17.273 0.466 . . 89 137 LEU N 16.316 0.522 . . 90 139 THR N 27.738 4.366 . . 91 140 ILE N 15.992 0.432 . . 92 141 GLY N 16.986 0.459 . . 93 142 GLY N 15.273 0.412 . . 94 144 LYS N 17.244 0.466 . . 95 145 GLU N 16.773 0.453 . . 96 146 LEU N 17.142 0.463 . . 97 147 THR N 17.402 0.470 . . 98 148 ALA N 17.757 0.479 . . 99 149 PHE N 16.469 0.546 . . 100 151 HIS N 17.264 0.466 . . 101 152 ASN N 16.870 0.455 . . 102 153 MET N 15.448 0.417 . . 103 154 GLY N 16.873 0.456 . . 104 155 ASP N 17.342 0.468 . . 105 156 HIS N 15.928 0.430 . . 106 157 VAL N 15.987 0.432 . . 107 158 THR N 15.843 0.428 . . 108 159 ARG N 17.302 0.467 . . 109 161 ASP N 14.941 0.610 . . 110 162 ARG N 15.832 0.427 . . 111 164 GLU N 17.605 0.514 . . 112 167 LEU N 21.524 1.619 . . 113 168 ASN N 19.309 0.521 . . 114 169 GLU N 18.755 0.511 . . 115 173 ASN N 15.141 0.409 . . 116 174 ASP N 14.715 0.397 . . 117 175 GLU N 14.876 0.525 . . 118 176 ARG N 15.657 0.423 . . 119 177 ASP N 17.163 0.567 . . 120 178 THR N 16.354 0.467 . . 121 179 THR N 16.609 0.448 . . 122 182 ALA N 16.657 0.450 . . 123 183 ALA N 15.241 0.411 . . 124 184 MET N 16.908 0.457 . . 125 185 ALA N 17.337 0.468 . . 126 187 THR N 16.152 0.436 . . 127 188 LEU N 17.725 0.655 . . 128 190 LYS N 17.090 0.461 . . 129 191 LEU N 17.304 0.646 . . 130 192 LEU N 15.992 0.432 . . 131 193 THR N 15.104 0.484 . . 132 195 GLU N 14.724 0.398 . . 133 196 LEU N 12.888 0.348 . . 134 198 THR N 16.970 0.475 . . 135 199 LEU N 15.024 0.406 . . 136 200 ALA N 16.749 0.452 . . 137 201 SER N 15.892 0.429 . . 138 203 GLN N 17.335 0.468 . . 139 204 GLN N 17.832 0.481 . . 140 205 LEU N 16.706 0.451 . . 141 206 ILE N 17.231 0.574 . . 142 207 ASP N 16.396 0.443 . . 143 208 TRP N 17.312 0.467 . . 144 209 MET N 17.345 0.468 . . 145 210 GLU N 21.158 0.571 . . 146 211 ALA N 17.196 0.464 . . 147 212 ASP N 21.901 1.296 . . 148 215 ALA N 16.845 0.455 . . 149 216 GLY N 27.649 1.604 . . 150 218 LEU N 22.095 1.095 . . 151 219 LEU N 23.301 1.299 . . 152 220 ARG N 18.469 0.671 . . 153 222 ALA N 15.303 0.513 . . 154 223 LEU N 16.623 0.449 . . 155 225 ALA N 15.277 0.412 . . 156 226 GLY N 15.627 0.422 . . 157 227 TRP N 16.165 0.436 . . 158 228 PHE N 17.227 0.559 . . 159 229 ILE N 16.646 0.486 . . 160 230 ALA N 17.407 0.508 . . 161 231 ASP N 17.023 0.750 . . 162 232 LYS N 22.515 1.223 . . 163 234 GLY N 20.104 1.141 . . 164 236 GLY N 16.904 0.475 . . 165 237 GLU N 18.507 0.594 . . 166 239 GLY N 17.048 0.460 . . 167 240 SER N 19.219 0.519 . . 168 242 GLY N 17.109 0.659 . . 169 243 ILE N 18.173 0.491 . . 170 246 ALA N 15.634 0.422 . . 171 247 LEU N 16.728 0.452 . . 172 248 GLY N 17.996 0.919 . . 173 250 ASP N 20.009 0.723 . . 174 251 GLY N 23.737 0.736 . . 175 252 LYS N 17.347 0.468 . . 176 254 SER N 16.570 0.447 . . 177 255 ARG N 16.892 0.460 . . 178 257 VAL N 16.914 0.457 . . 179 258 VAL N 16.792 0.702 . . 180 260 TYR N 17.447 0.939 . . 181 263 GLY N 18.896 0.510 . . 182 264 SER N 15.357 0.415 . . 183 265 GLN N 16.537 0.500 . . 184 266 ALA N 14.752 0.598 . . 185 267 THR N 16.402 0.564 . . 186 269 ASP N 16.494 0.445 . . 187 272 ASN N 16.823 0.454 . . 188 273 ARG N 18.323 0.495 . . 189 274 GLN N 16.823 0.454 . . 190 275 ILE N 20.137 1.505 . . 191 276 ALA N 16.208 0.438 . . 192 278 ILE N 16.230 0.570 . . 193 279 GLY N 17.181 0.464 . . 194 280 ALA N 16.561 0.447 . . 195 281 SER N 16.219 0.438 . . 196 282 LEU N 16.144 0.437 . . 197 283 ILE N 18.254 0.493 . . 198 286 TRP N 14.746 0.398 . . stop_ save_ save_heteronuclear_T2_list_3 _Saveframe_category T2_relaxation _Details . loop_ _Software_label $VNMR stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T2_coherence_type Nz _T2_value_units s-1 _Mol_system_component_name TEM-1 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 26 GLY N 19.068 0.343 . . 2 28 LEU N 18.798 0.338 . . 3 29 VAL N 19.202 0.346 . . 4 30 LYS N 19.304 0.347 . . 5 31 VAL N 18.521 0.110 . . 6 32 LYS N 20.165 0.528 . . 7 33 ASP N 17.869 0.322 . . 8 34 ALA N 19.517 0.351 . . 9 35 GLU N 20.875 0.663 . . 10 36 ASP N 18.596 0.335 . . 11 37 GLN N 18.585 0.335 . . 12 38 LEU N 20.143 0.363 . . 13 39 GLY N 20.227 0.364 . . 14 40 ALA N 18.189 0.226 . . 15 41 ARG N 15.172 0.273 . . 16 42 VAL N 19.683 0.354 . . 17 43 GLY N 18.644 0.140 . . 18 44 TYR N 18.711 0.337 . . 19 45 ILE N 19.265 0.377 . . 20 46 GLU N 19.011 0.342 . . 21 47 LEU N 18.574 0.334 . . 22 49 LEU N 19.848 0.357 . . 23 50 ASN N 18.739 0.346 . . 24 51 SER N 18.922 0.543 . . 25 52 GLY N 19.896 0.545 . . 26 53 LYS N 19.007 0.182 . . 27 54 ILE N 17.263 0.311 . . 28 55 LEU N 21.061 0.662 . . 29 56 GLU N 19.608 0.353 . . 30 57 SER N 20.646 0.372 . . 31 58 PHE N 18.873 0.340 . . 32 59 ARG N 19.867 0.358 . . 33 61 GLU N 19.919 0.359 . . 34 62 GLU N 18.222 0.328 . . 35 63 ARG N 18.652 0.336 . . 36 64 PHE N 19.783 0.540 . . 37 66 MET N 21.209 0.382 . . 38 67 MET N 20.494 0.468 . . 39 69 THR N 22.173 0.399 . . 40 70 PHE N 22.174 0.479 . . 41 71 LYS N 20.740 0.373 . . 42 72 VAL N 20.439 0.368 . . 43 73 LEU N 19.789 0.356 . . 44 74 LEU N 22.187 0.876 . . 45 75 CYS N 20.850 0.689 . . 46 76 GLY N 19.941 0.536 . . 47 77 ALA N 20.286 0.365 . . 48 78 VAL N 19.145 0.345 . . 49 79 LEU N 21.232 0.614 . . 50 80 SER N 20.263 0.463 . . 51 81 ARG N 19.403 0.349 . . 52 82 VAL N 19.773 0.184 . . 53 84 ALA N 18.927 0.341 . . 54 85 GLY N 19.395 0.461 . . 55 86 GLN N 20.885 0.448 . . 56 87 GLU N 17.851 0.321 . . 57 88 GLN N 18.194 0.327 . . 58 89 LEU N 18.403 0.331 . . 59 90 GLY N 18.574 0.541 . . 60 91 ARG N 20.485 0.369 . . 61 92 ARG N 20.301 0.365 . . 62 93 ILE N 20.064 0.580 . . 63 94 HIS N 17.784 0.326 . . 64 95 TYR N 16.101 0.290 . . 65 96 SER N 17.757 0.320 . . 66 97 GLN N 20.122 0.362 . . 67 98 ASN N 22.092 0.667 . . 68 99 ASP N 20.226 0.364 . . 69 100 LEU N 19.919 0.359 . . 70 101 VAL N 19.165 0.422 . . 71 102 GLU N 17.846 0.321 . . 72 103 TYR N 16.453 0.834 . . 73 104 SER N 16.702 0.301 . . 74 107 THR N 19.724 0.517 . . 75 108 GLU N 22.501 0.434 . . 76 109 LYS N 20.015 0.360 . . 77 110 HIS N 18.576 0.334 . . 78 111 LEU N 19.075 0.343 . . 79 112 THR N 19.952 0.551 . . 80 113 ASP N 20.207 0.364 . . 81 115 MET N 18.456 0.332 . . 82 116 THR N 18.705 0.517 . . 83 117 VAL N 19.366 0.595 . . 84 118 ARG N 21.031 0.379 . . 85 119 GLU N 22.764 1.027 . . 86 120 LEU N 20.302 0.365 . . 87 121 CYS N 20.629 0.107 . . 88 123 ALA N 23.043 0.415 . . 89 125 ILE N 21.316 0.384 . . 90 126 THR N 29.297 0.747 . . 91 127 MET N 19.088 0.344 . . 92 128 SER N 22.489 0.418 . . 93 129 ASP N 22.282 0.466 . . 94 130 ASN N 20.196 0.364 . . 95 131 THR N 20.238 0.529 . . 96 132 ALA N 19.629 0.304 . . 97 133 ALA N 19.476 0.384 . . 98 134 ASN N 19.499 0.641 . . 99 135 LEU N 20.413 0.541 . . 100 136 LEU N 18.951 0.424 . . 101 137 LEU N 18.886 0.484 . . 102 138 THR N 18.766 0.210 . . 103 139 THR N 39.369 5.112 . . 104 140 ILE N 19.890 0.802 . . 105 141 GLY N 18.550 0.334 . . 106 142 GLY N 18.363 0.331 . . 107 144 LYS N 20.368 0.367 . . 108 145 GLU N 19.076 0.343 . . 109 146 LEU N 19.272 0.392 . . 110 147 THR N 19.778 0.356 . . 111 148 ALA N 19.548 0.524 . . 112 149 PHE N 18.465 0.332 . . 113 151 HIS N 19.779 0.404 . . 114 152 ASN N 19.822 0.357 . . 115 153 MET N 18.182 0.327 . . 116 154 GLY N 20.951 0.377 . . 117 155 ASP N 20.909 0.376 . . 118 156 HIS N 17.790 0.321 . . 119 157 VAL N 18.556 0.334 . . 120 158 THR N 18.826 0.339 . . 121 159 ARG N 20.438 0.368 . . 122 161 ASP N 18.716 0.354 . . 123 162 ARG N 19.310 0.348 . . 124 164 GLU N 20.697 0.601 . . 125 166 GLU N 19.972 0.438 . . 126 167 LEU N 25.849 2.103 . . 127 168 ASN N 22.928 0.818 . . 128 169 GLU N 20.814 0.375 . . 129 170 ALA N 20.214 0.062 . . 130 173 ASN N 17.924 0.430 . . 131 174 ASP N 16.964 0.702 . . 132 175 GLU N 17.818 0.321 . . 133 176 ARG N 19.902 0.406 . . 134 177 ASP N 20.378 0.367 . . 135 178 THR N 19.316 0.348 . . 136 179 THR N 18.804 0.338 . . 137 180 MET N 19.187 0.368 . . 138 182 ALA N 19.817 0.357 . . 139 183 ALA N 17.764 0.320 . . 140 184 MET N 19.864 0.358 . . 141 185 ALA N 20.471 0.368 . . 142 187 THR N 20.383 0.454 . . 143 188 LEU N 19.997 0.507 . . 144 189 ARG N 20.736 0.304 . . 145 190 LYS N 18.700 0.337 . . 146 191 LEU N 20.438 0.368 . . 147 192 LEU N 19.439 0.350 . . 148 193 THR N 17.414 0.338 . . 149 194 GLY N 16.142 0.148 . . 150 195 GLU N 16.951 0.305 . . 151 196 LEU N 15.593 0.281 . . 152 198 THR N 19.514 0.718 . . 153 199 LEU N 17.925 0.323 . . 154 200 ALA N 19.200 0.346 . . 155 201 SER N 18.819 0.339 . . 156 203 GLN N 18.898 0.340 . . 157 204 GLN N 20.206 0.603 . . 158 205 LEU N 19.148 0.345 . . 159 206 ILE N 20.078 0.361 . . 160 207 ASP N 19.418 0.350 . . 161 208 TRP N 19.524 0.451 . . 162 209 MET N 20.270 0.365 . . 163 210 GLU N 26.895 0.843 . . 164 211 ALA N 19.616 0.353 . . 165 212 ASP N 23.710 0.639 . . 166 215 ALA N 22.164 0.399 . . 167 216 GLY N 33.067 1.213 . . 168 218 LEU N 27.640 2.594 . . 169 219 LEU N 24.364 0.524 . . 170 220 ARG N 21.443 0.510 . . 171 222 ALA N 18.042 0.325 . . 172 223 LEU N 19.407 0.349 . . 173 225 ALA N 17.576 0.316 . . 174 226 GLY N 17.812 0.321 . . 175 227 TRP N 19.522 0.351 . . 176 228 PHE N 21.294 0.594 . . 177 229 ILE N 20.328 0.366 . . 178 230 ALA N 20.142 0.551 . . 179 231 ASP N 20.224 0.364 . . 180 232 LYS N 24.549 0.672 . . 181 234 GLY N 24.798 1.153 . . 182 236 GLY N 20.277 0.365 . . 183 237 GLU N 21.458 0.386 . . 184 238 ARG N 20.414 0.585 . . 185 239 GLY N 20.765 0.374 . . 186 240 SER N 21.839 0.413 . . 187 242 GLY N 21.526 0.387 . . 188 243 ILE N 21.438 0.386 . . 189 244 ILE N 20.868 0.473 . . 190 245 ALA N 19.480 0.122 . . 191 246 ALA N 17.914 0.322 . . 192 247 LEU N 19.012 0.342 . . 193 248 GLY N 21.137 0.380 . . 194 250 ASP N 24.072 0.433 . . 195 251 GLY N 27.120 2.121 . . 196 252 LYS N 21.024 0.378 . . 197 254 SER N 19.462 0.350 . . 198 255 ARG N 20.803 0.662 . . 199 256 ILE N 19.135 0.538 . . 200 257 VAL N 20.112 0.362 . . 201 258 VAL N 20.453 0.380 . . 202 259 ILE N 20.116 0.144 . . 203 260 TYR N 20.177 0.363 . . 204 261 THR N 19.725 0.463 . . 205 262 THR N 22.631 1.756 . . 206 263 GLY N 21.983 0.396 . . 207 264 SER N 18.373 0.331 . . 208 265 GLN N 19.773 0.393 . . 209 266 ALA N 18.477 0.333 . . 210 267 THR N 19.951 0.359 . . 211 269 ASP N 19.834 0.357 . . 212 270 GLU N 20.213 0.444 . . 213 271 ARG N 20.609 0.218 . . 214 272 ASN N 19.977 0.360 . . 215 273 ARG N 20.757 0.374 . . 216 274 GLN N 20.280 0.365 . . 217 275 ILE N 21.121 0.435 . . 218 276 ALA N 20.181 0.363 . . 219 277 GLU N 19.418 0.114 . . 220 278 ILE N 18.462 0.332 . . 221 279 GLY N 19.927 0.359 . . 222 280 ALA N 19.246 0.346 . . 223 281 SER N 18.961 0.350 . . 224 282 LEU N 20.493 0.376 . . 225 283 ILE N 19.892 0.358 . . 226 285 HIS N 18.605 0.111 . . 227 286 TRP N 17.691 0.337 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $VNMR stop_ loop_ _Experiment_label 1H-15N-NOE stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name TEM-1 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 2.00E+07 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 26 GLY 0.540 0.027 28 LEU 0.778 0.039 29 VAL 0.724 0.036 30 LYS 0.834 0.042 32 LYS 0.732 0.037 33 ASP 0.560 0.028 34 ALA 0.662 0.033 35 GLU 0.747 0.037 36 ASP 0.731 0.037 37 GLN 0.695 0.035 38 LEU 0.766 0.038 39 GLY 0.765 0.038 41 ARG 0.568 0.028 42 VAL 0.846 0.042 44 TYR 0.789 0.039 45 ILE 0.860 0.043 46 GLU 0.768 0.038 47 LEU 0.660 0.033 49 LEU 0.715 0.036 50 ASN 0.600 0.030 52 GLY 0.812 0.041 54 ILE 0.695 0.035 55 LEU 0.795 0.040 56 GLU 0.684 0.034 57 SER 0.725 0.036 58 PHE 0.698 0.035 59 ARG 0.798 0.040 62 GLU 0.689 0.034 63 ARG 0.775 0.039 66 MET 0.790 0.040 67 MET 0.725 0.036 69 THR 0.776 0.039 70 PHE 0.791 0.040 71 LYS 0.783 0.039 72 VAL 0.651 0.033 73 LEU 0.690 0.035 74 LEU 0.677 0.034 75 CYS 0.786 0.039 76 GLY 0.738 0.037 77 ALA 0.875 0.044 78 VAL 0.747 0.037 79 LEU 0.700 0.035 80 SER 0.772 0.039 81 ARG 0.758 0.038 84 ALA 0.791 0.040 85 GLY 0.772 0.039 86 GLN 0.747 0.037 87 GLU 0.796 0.040 88 GLN 0.720 0.036 89 LEU 0.731 0.037 91 ARG 0.765 0.038 92 ARG 0.698 0.035 93 ILE 0.817 0.041 95 TYR 0.661 0.033 96 SER 0.722 0.036 97 GLN 0.689 0.034 98 ASN 0.732 0.037 99 ASP 0.749 0.037 100 LEU 0.767 0.038 101 VAL 0.743 0.037 102 GLU 0.770 0.039 103 TYR 0.691 0.035 104 SER 0.724 0.036 107 THR 0.759 0.038 108 GLU 0.821 0.041 109 LYS 0.700 0.035 110 HIS 0.704 0.035 111 LEU 0.759 0.038 112 THR 0.660 0.033 113 ASP 0.608 0.030 115 MET 0.756 0.038 116 THR 0.742 0.037 118 ARG 0.741 0.037 119 GLU 0.811 0.041 120 LEU 0.778 0.039 125 ILE 0.673 0.034 126 THR 0.641 0.032 129 ASP 0.826 0.041 130 ASN 0.734 0.037 134 ASN 0.794 0.040 135 LEU 0.739 0.037 136 LEU 0.664 0.033 139 THR 0.709 0.035 140 ILE 0.720 0.036 141 GLY 0.726 0.036 142 GLY 0.772 0.039 144 LYS 0.770 0.038 145 GLU 0.868 0.043 146 LEU 0.809 0.040 147 THR 0.856 0.043 148 ALA 0.713 0.036 149 PHE 0.781 0.039 151 HIS 0.664 0.033 152 ASN 0.738 0.037 153 MET 0.742 0.037 156 HIS 0.668 0.033 158 THR 0.813 0.041 159 ARG 0.783 0.039 161 ASP 0.692 0.035 162 ARG 0.725 0.036 164 GLU 0.671 0.034 167 LEU 0.795 0.040 168 ASN 0.772 0.039 169 GLU 0.777 0.039 173 ASN 0.745 0.037 175 GLU 0.734 0.037 177 ASP 0.862 0.043 178 THR 0.847 0.042 179 THR 0.820 0.041 182 ALA 0.703 0.035 183 ALA 0.821 0.041 184 MET 0.804 0.040 185 ALA 0.662 0.033 187 THR 0.801 0.040 188 LEU 0.705 0.035 190 LYS 0.712 0.036 191 LEU 0.744 0.037 192 LEU 0.708 0.035 193 THR 0.695 0.035 195 GLU 0.643 0.032 196 LEU 0.419 0.021 198 THR 0.830 0.042 199 LEU 0.751 0.038 200 ALA 0.707 0.035 201 SER 0.774 0.039 203 GLN 0.707 0.035 204 GLN 0.850 0.043 205 LEU 0.771 0.039 206 ILE 0.757 0.038 208 TRP 0.764 0.038 209 MET 0.741 0.037 210 GLU 0.780 0.039 211 ALA 0.792 0.040 212 ASP 0.778 0.039 215 ALA 0.783 0.039 216 GLY 0.618 0.031 218 LEU 0.730 0.036 219 LEU 1.020 0.051 220 ARG 0.727 0.036 222 ALA 0.764 0.038 223 LEU 0.814 0.041 225 ALA 0.635 0.032 226 GLY 0.720 0.036 229 ILE 0.790 0.039 230 ALA 0.846 0.042 231 ASP 0.821 0.041 232 LYS 0.918 0.046 234 GLY 0.817 0.041 237 GLU 0.753 0.038 239 GLY 0.742 0.037 240 SER 0.756 0.038 242 GLY 0.690 0.035 243 ILE 0.762 0.038 247 LEU 0.683 0.034 248 GLY 0.742 0.037 250 ASP 0.768 0.038 251 GLY 0.685 0.034 252 LYS 0.775 0.039 255 ARG 0.672 0.034 257 VAL 0.752 0.038 258 VAL 0.865 0.043 260 TYR 0.768 0.038 263 GLY 0.808 0.040 264 SER 0.735 0.037 266 ALA 0.706 0.035 267 THR 0.733 0.037 272 ASN 0.794 0.040 273 ARG 0.735 0.037 274 GLN 0.789 0.039 275 ILE 0.704 0.035 276 ALA 0.736 0.037 278 ILE 0.671 0.034 279 GLY 0.734 0.037 281 SER 0.814 0.041 282 LEU 0.744 0.037 283 ILE 0.754 0.038 286 TRP 0.733 0.037 stop_ save_ save_heteronuclear_noe_list_2 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $VNMR stop_ loop_ _Experiment_label 1H-15N-NOE stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name TEM-1 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 2.00E+07 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 26 GLY 0.736 0.037 28 LEU 0.869 0.043 29 VAL 0.738 0.037 30 LYS 0.791 0.039 32 LYS 0.804 0.040 33 ASP 0.776 0.039 34 ALA 0.749 0.037 35 GLU 0.806 0.040 36 ASP 0.770 0.038 37 GLN 0.755 0.038 38 LEU 0.758 0.038 39 GLY 0.854 0.042 41 ARG 0.564 0.028 42 VAL 0.762 0.038 44 TYR 0.812 0.040 45 ILE 0.799 0.040 46 GLU 0.786 0.039 47 LEU 0.739 0.037 49 LEU 0.846 0.042 50 ASN 0.609 0.030 51 SER 0.764 0.038 52 GLY 0.807 0.040 54 ILE 0.765 0.038 55 LEU 0.779 0.039 56 GLU 0.790 0.039 57 SER 0.733 0.036 58 PHE 0.759 0.038 59 ARG 0.800 0.040 61 GLU 0.795 0.040 62 GLU 0.802 0.040 63 ARG 0.766 0.038 66 MET 0.770 0.038 67 MET 0.791 0.039 69 THR 0.767 0.038 70 PHE 0.847 0.042 71 LYS 0.897 0.045 72 VAL 0.799 0.040 73 LEU 0.868 0.043 74 LEU 0.817 0.041 75 CYS 0.840 0.042 76 GLY 0.822 0.041 77 ALA 0.878 0.044 78 VAL 0.768 0.038 79 LEU 0.781 0.039 80 SER 0.830 0.041 81 ARG 0.792 0.039 84 ALA 0.843 0.042 85 GLY 0.831 0.041 86 GLN 0.785 0.039 87 GLU 0.860 0.043 88 GLN 0.825 0.041 89 LEU 0.809 0.040 91 ARG 0.852 0.042 92 ARG 0.827 0.041 93 ILE 0.794 0.039 94 HIS 0.814 0.040 95 TYR 0.779 0.039 96 SER 0.838 0.042 97 GLN 0.790 0.039 98 ASN 0.783 0.039 99 ASP 0.805 0.040 100 LEU 0.824 0.041 101 VAL 0.859 0.043 102 GLU 0.724 0.036 103 TYR 0.712 0.035 104 SER 0.725 0.036 107 THR 0.789 0.039 108 GLU 0.819 0.041 109 LYS 0.787 0.039 110 HIS 0.779 0.039 111 LEU 0.783 0.039 112 THR 0.792 0.039 113 ASP 0.752 0.037 115 MET 0.803 0.040 116 THR 0.841 0.042 117 VAL 0.829 0.041 118 ARG 0.835 0.042 119 GLU 0.795 0.040 120 LEU 0.781 0.039 123 ALA 0.748 0.037 125 ILE 0.794 0.040 126 THR 0.824 0.041 127 MET 0.782 0.039 129 ASP 0.981 0.049 130 ASN 0.693 0.034 134 ASN 0.777 0.039 135 LEU 0.748 0.037 136 LEU 0.807 0.040 137 LEU 0.805 0.040 139 THR 0.658 0.033 140 ILE 0.790 0.039 141 GLY 0.816 0.041 142 GLY 0.790 0.039 144 LYS 0.730 0.036 145 GLU 0.838 0.042 146 LEU 0.836 0.042 147 THR 0.839 0.042 148 ALA 0.798 0.040 149 PHE 0.841 0.042 151 HIS 0.819 0.041 152 ASN 0.852 0.042 153 MET 0.760 0.038 154 GLY 0.750 0.037 155 ASP 0.844 0.042 156 HIS 0.795 0.040 157 VAL 0.817 0.041 158 THR 0.851 0.042 159 ARG 0.790 0.039 161 ASP 0.855 0.043 162 ARG 0.864 0.043 164 GLU 0.845 0.042 167 LEU 0.821 0.041 168 ASN 0.856 0.043 169 GLU 0.864 0.043 173 ASN 0.804 0.040 174 ASP 0.773 0.038 175 GLU 0.836 0.042 176 ARG 0.843 0.042 177 ASP 0.771 0.038 178 THR 0.846 0.042 179 THR 0.879 0.044 182 ALA 0.794 0.040 183 ALA 0.841 0.042 184 MET 0.760 0.038 185 ALA 0.806 0.040 187 THR 0.869 0.043 188 LEU 0.795 0.040 190 LYS 0.801 0.040 191 LEU 0.815 0.041 192 LEU 0.840 0.042 193 THR 0.778 0.039 195 GLU 0.683 0.034 196 LEU 0.429 0.021 198 THR 0.803 0.040 199 LEU 0.799 0.040 200 ALA 0.806 0.040 201 SER 0.795 0.040 203 GLN 0.787 0.039 204 GLN 0.774 0.038 205 LEU 0.787 0.039 206 ILE 0.779 0.039 207 ASP 0.805 0.040 208 TRP 0.834 0.041 209 MET 0.808 0.040 210 GLU 0.807 0.040 211 ALA 0.869 0.043 212 ASP 0.826 0.041 215 ALA 0.757 0.038 216 GLY 0.776 0.039 218 LEU 0.697 0.035 219 LEU 0.721 0.036 220 ARG 0.789 0.039 222 ALA 0.763 0.038 223 LEU 0.793 0.039 225 ALA 0.774 0.038 226 GLY 0.747 0.037 227 TRP 0.806 0.040 228 PHE 0.802 0.040 229 ILE 0.832 0.041 230 ALA 0.787 0.039 231 ASP 0.833 0.041 232 LYS 0.861 0.043 234 GLY 0.792 0.039 236 GLY 0.794 0.040 237 GLU 0.846 0.042 239 GLY 0.777 0.039 240 SER 0.806 0.040 242 GLY 0.866 0.043 243 ILE 0.798 0.040 246 ALA 0.793 0.039 247 LEU 0.791 0.039 248 GLY 0.804 0.040 250 ASP 0.738 0.037 251 GLY 0.793 0.039 252 LYS 0.813 0.040 254 SER 0.708 0.035 255 ARG 0.736 0.037 257 VAL 0.782 0.039 258 VAL 0.770 0.038 260 TYR 0.790 0.039 263 GLY 0.781 0.039 264 SER 0.794 0.039 265 GLN 0.793 0.039 266 ALA 0.775 0.039 267 THR 0.701 0.035 269 ASP 0.788 0.039 272 ASN 0.810 0.040 273 ARG 0.821 0.041 274 GLN 0.871 0.043 275 ILE 0.882 0.044 276 ALA 0.800 0.040 278 ILE 0.830 0.041 279 GLY 0.802 0.040 280 ALA 0.805 0.040 281 SER 0.763 0.038 282 LEU 0.778 0.039 283 ILE 0.768 0.038 286 TRP 0.720 0.036 stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . loop_ _Software_label $ModelFree stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name TEM-1 _Tau_e_value_units ps _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 28 LEU N . 0.891 0.016 . . . . . . . . . . . . 29 VAL N . 0.907 0.017 45.02 12.96 . . . . . . . . . . 30 LYS N . 0.911 0.017 . . . . . . . . . . . . 32 LYS N . 0.925 0.016 . . . . . . . . . . . . 34 ALA N . 0.906 0.017 61.60 15.89 . . . . . . . . . . 35 GLU N . 0.941 0.017 . . . . . . . . . . . . 36 ASP N . 0.877 0.016 30.22 8.68 . . . . . . . . . . 37 GLN N . 0.893 0.017 45.25 11.53 . . . . . . . . . . 38 LEU N . 0.926 0.017 . . . . . . . . . . . . 39 GLY N . 0.910 0.017 . . . . . . . . . . . . 42 VAL N . 0.871 0.016 . . . . . . . . . . . . 44 TYR N . 0.894 0.016 . . . . . . . . . . . . 46 GLU N . 0.883 0.015 . . . . . . . . . . . . 47 LEU N . 0.849 0.015 42.90 7.22 . . . . . . . . . . 49 LEU N . 0.933 0.017 . . . . . . . . . . . . 50 ASN N . 0.838 0.015 66.44 8.36 . . . . . . . . . . 52 GLY N . 0.938 0.016 . . . . . . . . . . . . 54 ILE N . 0.820 0.016 29.5 5.63 . . . . . . . . . . 55 LEU N . 0.924 0.017 . . . . . . . . . . . . 56 GLU N . 0.854 0.015 27.34 5.83 . . . . . . . . . . 57 SER N . 0.871 0.014 31.93 7.69 . . . . . . . . . . 58 PHE N . 0.834 0.014 29.05 6.06 . . . . . . . . . . 59 ARG N . 0.870 0.016 . . . . . . . . . . . . 61 GLU N . 0.872 0.016 . . . . . . . . . . . . 62 GLU N . 0.864 0.016 31.57 7.30 . . . . . . . . . . 63 ARG N . 0.876 0.015 . . . . . . . . . . . . 66 MET N . 0.982 0.016 . . . . . . . . . . . . 67 MET N . 0.956 0.017 . . . . . . . . . . . . 69 THR N . 0.992 0.011 . . . . . . . . . . . . 70 PHE N . 0.991 0.012 . . . . . . . . . . . . 71 LYS N . 0.945 0.017 . . . . . . . . . . . . 72 VAL N . 0.914 0.017 59.19 17.47 . . . . . . . . . . 73 LEU N . 0.921 0.016 . . . . . . . . . . . . 75 CYS N . 0.941 0.019 . . . . . . . . . . . . 76 GLY N . 0.926 0.018 . . . . . . . . . . . . 77 ALA N . 0.938 0.016 . . . . . . . . . . . . 78 VAL N . 0.904 0.016 31.03 11.81 . . . . . . . . . . 79 LEU N . 0.934 0.018 62.16 25.41 . . . . . . . . . . 80 SER N . 0.949 0.016 . . . . . . . . . . . . 81 ARG N . 0.910 0.016 . . . . . . . . . . . . 84 ALA N . 0.894 0.015 . . . . . . . . . . . . 85 GLY N . 0.883 0.015 . . . . . . . . . . . . 86 GLN N . 0.897 0.016 . . . . . . . . . . . . 87 GLU N . 0.828 0.015 . . . . . . . . . . . . 88 GLN N . 0.839 0.015 . . . . . . . . . . . . 89 LEU N . 0.876 0.016 . . . . . . . . . . . . 91 ARG N . 0.928 0.018 . . . . . . . . . . . . 92 ARG N . 0.880 0.015 24.67 7.86 . . . . . . . . . . 93 ILE N . 0.902 0.017 . . . . . . . . . . . . 94 HIS N . 0.846 0.017 . . . . . . . . . . . . 95 TYR N . 0.781 0.014 24.69 4.17 . . . . . . . . . . 96 SER N . 0.826 0.015 . . . . . . . . . . . . 97 GLN N . 0.874 0.015 37.11 8.69 . . . . . . . . . . 98 ASN N . 0.922 0.017 47.28 17.72 . . . . . . . . . . 99 ASP N . 0.908 0.016 . . . . . . . . . . . . 100 LEU N . 0.877 0.015 . . . . . . . . . . . . 101 VAL N . 0.899 0.017 . . . . . . . . . . . . 102 GLU N . 0.857 0.014 30.29 7.40 . . . . . . . . . . 103 TYR N . 0.801 0.016 28.02 4.88 . . . . . . . . . . 104 SER N . 0.813 0.015 24.71 4.91 . . . . . . . . . . 107 THR N . 0.865 0.018 . . . . . . . . . . . . 108 GLU N . 0.960 0.017 . . . . . . . . . . . . 109 LYS N . 0.900 0.015 36.95 12.25 . . . . . . . . . . 110 HIS N . 0.859 0.016 22.40 7.16 . . . . . . . . . . 111 LEU N . 0.898 0.016 . . . . . . . . . . . . 112 THR N . 0.891 0.019 44.83 12.02 . . . . . . . . . . 113 ASP N . 0.882 0.019 743.36 167.72 . . . . . . . . . . 115 MET N . 0.892 0.016 . . . . . . . . . . . . 116 THR N . 0.894 0.017 . . . . . . . . . . . . 117 VAL N . 0.912 0.019 . . . . . . . . . . . . 118 ARG N . 0.928 0.017 . . . . . . . . . . . . 119 GLU N . 0.944 0.016 . . . . . . . . . . . . 120 LEU N . 0.923 0.019 . . . . . . . . . . . . 123 ALA N . 0.987 0.014 . . . . . . . . . . . . 125 ILE N . 0.876 0.020 35.78 9.31 . . . . . . . . . . 127 MET N . 0.881 0.017 . . . . . . . . . . . . 129 ASP N . 0.990 0.013 . . . . . . . . . . . . 134 ASN N . 0.926 0.015 . . . . . . . . . . . . 135 LEU N . 0.949 0.018 . . . . . . . . . . . . 136 LEU N . 0.897 0.017 51.30 12.67 . . . . . . . . . . 137 LEU N . 0.898 0.019 . . . . . . . . . . . . 140 ILE N . 0.903 0.016 . . . . . . . . . . . . 141 GLY N . 0.891 0.016 30.03 10.09 . . . . . . . . . . 142 GLY N . 0.883 0.016 . . . . . . . . . . . . 144 LYS N . 0.922 0.017 67.91 22.00 . . . . . . . . . . 145 GLU N . 0.883 0.015 . . . . . . . . . . . . 146 LEU N . 0.930 0.016 . . . . . . . . . . . . 147 THR N . 0.911 0.016 . . . . . . . . . . . . 148 ALA N . 0.908 0.017 39.65 13.37 . . . . . . . . . . 149 PHE N . 0.884 0.015 . . . . . . . . . . . . 151 HIS N . 0.906 0.016 48.61 13.89 . . . . . . . . . . 152 ASN N . 0.906 0.016 . . . . . . . . . . . . 153 MET N . 0.866 0.016 . . . . . . . . . . . . 154 GLY N . 0.924 0.017 . . . . . . . . . . . . 155 ASP N . 0.906 0.018 . . . . . . . . . . . . 156 HIS N . 0.782 0.016 1271.62 210.67 . . . . . . . . . . 157 VAL N . 0.892 0.017 . . . . . . . . . . . . 158 THR N . 0.880 0.016 . . . . . . . . . . . . 159 ARG N . 0.947 0.017 . . . . . . . . . . . . 161 ASP N . 0.854 0.018 16.96 7.02 . . . . . . . . . . 162 ARG N . 0.814 0.019 . . . . . . . . . . . . 164 GLU N . 0.895 0.023 34.03 13.07 . . . . . . . . . . 167 LEU N . 0.950 0.020 . . . . . . . . . . . . 168 ASN N . 0.977 0.015 . . . . . . . . . . . . 169 GLU N . 0.937 0.018 . . . . . . . . . . . . 173 ASN N . 0.852 0.016 . . . . . . . . . . . . 174 ASP N . 0.834 0.016 . . . . . . . . . . . . 175 GLU N . 0.847 0.016 19.59 6.77 . . . . . . . . . . 176 ARG N . 0.923 0.018 . . . . . . . . . . . . 177 ASP N . 0.936 0.018 . . . . . . . . . . . . 178 THR N . 0.899 0.015 . . . . . . . . . . . . 179 THR N . 0.897 0.016 . . . . . . . . . . . . 182 ALA N . 0.920 0.015 . . . . . . . . . . . . 183 ALA N . 0.835 0.015 . . . . . . . . . . . . 184 MET N . 0.924 0.017 . . . . . . . . . . . . 185 ALA N . 0.936 0.016 94.92 43.99 . . . . . . . . . . 187 THR N . 0.925 0.016 . . . . . . . . . . . . 188 LEU N . 0.921 0.016 52.22 16.27 . . . . . . . . . . 190 LYS N . 0.909 0.016 43.35 13.44 . . . . . . . . . . 191 LEU N . 0.939 0.017 . . . . . . . . . . . . 192 LEU N . 0.876 0.016 27.84 8.28 . . . . . . . . . . 195 GLU N . 0.791 0.014 35.64 4.38 . . . . . . . . . . 196 LEU N . 0.669 0.014 537.54 53.32 . . . . . . . . . . 198 THR N . 0.891 0.016 . . . . . . . . . . . . 199 LEU N . 0.866 0.015 . . . . . . . . . . . . 200 ALA N . 0.905 0.016 . . . . . . . . . . . . 201 SER N . 0.894 0.015 . . . . . . . . . . . . 203 GLN N . 0.904 0.017 41.74 11.94 . . . . . . . . . . 204 GLN N . 0.944 0.016 . . . . . . . . . . . . 205 LEU N . 0.930 0.017 . . . . . . . . . . . . 206 ILE N . 0.939 0.016 . . . . . . . . . . . . 207 ASP N . 0.915 0.017 . . . . . . . . . . . . 208 TRP N . 0.928 0.016 . . . . . . . . . . . . 209 MET N . 0.954 0.017 . . . . . . . . . . . . 210 GLU N . 0.955 0.022 . . . . . . . . . . . . 211 ALA N . 0.914 0.016 . . . . . . . . . . . . 212 ASP N . 0.925 0.019 . . . . . . . . . . . . 216 GLY N . 0.928 0.017 782.96 335.90 . . . . . . . . . . 218 LEU N . 0.856 0.019 36.58 7.36 . . . . . . . . . . 220 ARG N . 0.957 0.019 . . . . . . . . . . . . 222 ALA N . 0.841 0.016 22.50 5.84 . . . . . . . . . . 223 LEU N . 0.856 0.014 . . . . . . . . . . . . 225 ALA N . 0.787 0.014 740.02 204.47 . . . . . . . . . . 226 GLY N . 0.802 0.014 20.85 4.18 . . . . . . . . . . 227 TRP N . 0.906 0.017 . . . . . . . . . . . . 228 PHE N . 0.917 0.019 . . . . . . . . . . . . 229 ILE N . 0.907 0.015 . . . . . . . . . . . . 230 ALA N . 0.883 0.016 . . . . . . . . . . . . 231 ASP N . 0.905 0.018 . . . . . . . . . . . . 232 LYS N . 0.992 0.011 . . . . . . . . . . . . 234 GLY N . 0.898 0.022 . . . . . . . . . . . . 236 GLY N . 0.882 0.016 . . . . . . . . . . . . 237 GLU N . 0.972 0.017 . . . . . . . . . . . . 239 GLY N . 0.918 0.015 . . . . . . . . . . . . 240 SER N . 0.976 0.015 . . . . . . . . . . . . 243 ILE N . 0.960 0.017 . . . . . . . . . . . . 246 ALA N . 0.818 0.016 14.58 5.97 . . . . . . . . . . 247 LEU N . 0.891 0.016 41.40 10.78 . . . . . . . . . . 248 GLY N . 0.955 0.017 . . . . . . . . . . . . 250 ASP N . 0.868 0.018 25.24 7.36 . . . . . . . . . . 251 GLY N . 0.888 0.027 39.09 13.69 . . . . . . . . . . 252 LYS N . 0.900 0.015 . . . . . . . . . . . . 254 SER N . 0.906 0.018 47.71 16.30 . . . . . . . . . . 255 ARG N . 0.938 0.016 131.60 68.87 . . . . . . . . . . 257 VAL N . 0.895 0.016 . . . . . . . . . . . . 258 VAL N . 0.893 0.017 . . . . . . . . . . . . 260 TYR N . 0.902 0.018 . . . . . . . . . . . . 263 GLY N . 0.952 0.016 . . . . . . . . . . . . 264 SER N . 0.876 0.015 32.03 8.87 . . . . . . . . . . 267 THR N . 0.886 0.017 51.70 11.18 . . . . . . . . . . 269 ASP N . 0.932 0.017 . . . . . . . . . . . . 272 ASN N . 0.921 0.016 . . . . . . . . . . . . 273 ARG N . 0.937 0.018 . . . . . . . . . . . . 274 GLN N . 0.921 0.016 . . . . . . . . . . . . 275 ILE N . 0.950 0.018 . . . . . . . . . . . . 276 ALA N . 0.929 0.018 . . . . . . . . . . . . 279 GLY N . 0.932 0.016 . . . . . . . . . . . . 280 ALA N . 0.918 0.017 . . . . . . . . . . . . 281 SER N . 0.889 0.016 . . . . . . . . . . . . 282 LEU N . 0.923 0.016 . . . . . . . . . . . . 283 ILE N . 0.956 0.016 . . . . . . . . . . . . 286 TRP N . 0.832 0.015 29.38 5.48 . . . . . . . . . . stop_ _Tau_s_value_units ps save_