data_27929 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; BlaC bound to avibactam ; _BMRB_accession_number 27929 _BMRB_flat_file_name bmr27929.str _Entry_type original _Submission_date 2019-05-29 _Accession_date 2019-05-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone assignment of Mycobacterium tuberculosis beta-lactamase, BlaC, bound to avibactam.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Elings Wouter . . 2 Ubbink Marcellus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 2 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 228 "13C chemical shifts" 245 "15N chemical shifts" 228 "T1 relaxation values" 228 "T2 relaxation values" 446 "order parameters" 224 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-30 update BMRB 'update entry citation' 2019-12-19 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27067 'Wildtype protein with 6xHis purifiation tag' 27888 'BlaC in free form' 27889 'BlaC variant G132N' 27890 'BlaC bound to clavulanic acid' 27891 'BlaC variant K234R' stop_ _Original_release_date 2019-05-29 save_ ############################# # Citation for this entry # ############################# save_entry _Saveframe_category entry_citation _Citation_full . _Citation_title ; Beta-Lactamase of Mycobacterium tuberculosis Shows Dynamics in the Active Site That Increase upon Inhibitor Binding ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31871087 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Elings Wouter . . 2 Gaur Anamika . . 3 Blok Anneloes J. . 4 Timmer Monika . . 5 'van Ingen' Hugo . . 6 Ubbink Marcellus . . stop_ _Journal_abbreviation 'Antimicrob. Agents. Chemother.' _Journal_volume 64 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e02025 _Page_last e02025 _Year 2020 _Details . loop_ _Keyword BlaC dynamics inhibition stop_ save_ ####################################### # Cited references within the entry # ####################################### save_CcpNmr _Saveframe_category citation _Citation_full . _Citation_title ; The CCPN data model for NMR spectroscopy: Development of a software pipeline ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15815974 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vranken Wim F. . 2 Boucher Wayne . . 3 Stevens Tim J. . 4 Fogh Rasmus H. . 5 Pajon Anne . . 6 Llinas Miquel . . 7 Ulrich Eldon L. . 8 Markley John L. . 9 Ionides John . . 10 Laue Ernest D. . stop_ _Journal_abbreviation Proteins _Journal_name_full . _Journal_volume 59 _Journal_issue 4 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 687 _Page_last 696 _Year 2005 _Details . save_ save_Ambler1991 _Saveframe_category citation _Citation_full . _Citation_title ; A standard numbering scheme for the Class A beta-lactamases ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 6109327 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ambler R. P. . 2 Coulson A. FW . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_name_full . _Journal_volume 276 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 269 _Page_last 272 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BlaC bound to avibactam' _Enzyme_commission_number 3.5.2.6 loop_ _Mol_system_component_name _Mol_label BlaC $BlaC Avibactam $entity_NXL stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Single polypetide chain' save_ ######################## # Monomeric polymers # ######################## save_BlaC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BlaC _Molecular_mass . _Mol_thiol_state unknown loop_ _Biological_function Beta-lactamase stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 266 _Mol_residue_sequence ; GDLADRFAELERRYDARLGV YVPATGTTAAIEYRADERFA FCSTFKAPLVAAVLHQNPLT HLDKLITYTSDDIRSISPVA QQHVQTGMTIGQLCDAAIRY SDGTAANLLLADLGGPGGGT AAFTGYLRSLGDTVSRLDAE EPELNRDPPGDERDTTTPHA IALVLQQLVLGNALPPDKRA LLTDWMARNTTGAKRIRAGF PADWKVIDKTGTGDYGRAND IAVVWSPTGVPYVVAVMSDR AGGGYDAEPREALLAEAATC VAGVLA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ASP 3 LEU 4 ALA 5 ASP 6 ARG 7 PHE 8 ALA 9 GLU 10 LEU 11 GLU 12 ARG 13 ARG 14 TYR 15 ASP 16 ALA 17 ARG 18 LEU 19 GLY 20 VAL 21 TYR 22 VAL 23 PRO 24 ALA 25 THR 26 GLY 27 THR 28 THR 29 ALA 30 ALA 31 ILE 32 GLU 33 TYR 34 ARG 35 ALA 36 ASP 37 GLU 38 ARG 39 PHE 40 ALA 41 PHE 42 CYS 43 SER 44 THR 45 PHE 46 LYS 47 ALA 48 PRO 49 LEU 50 VAL 51 ALA 52 ALA 53 VAL 54 LEU 55 HIS 56 GLN 57 ASN 58 PRO 59 LEU 60 THR 61 HIS 62 LEU 63 ASP 64 LYS 65 LEU 66 ILE 67 THR 68 TYR 69 THR 70 SER 71 ASP 72 ASP 73 ILE 74 ARG 75 SER 76 ILE 77 SER 78 PRO 79 VAL 80 ALA 81 GLN 82 GLN 83 HIS 84 VAL 85 GLN 86 THR 87 GLY 88 MET 89 THR 90 ILE 91 GLY 92 GLN 93 LEU 94 CYS 95 ASP 96 ALA 97 ALA 98 ILE 99 ARG 100 TYR 101 SER 102 ASP 103 GLY 104 THR 105 ALA 106 ALA 107 ASN 108 LEU 109 LEU 110 LEU 111 ALA 112 ASP 113 LEU 114 GLY 115 GLY 116 PRO 117 GLY 118 GLY 119 GLY 120 THR 121 ALA 122 ALA 123 PHE 124 THR 125 GLY 126 TYR 127 LEU 128 ARG 129 SER 130 LEU 131 GLY 132 ASP 133 THR 134 VAL 135 SER 136 ARG 137 LEU 138 ASP 139 ALA 140 GLU 141 GLU 142 PRO 143 GLU 144 LEU 145 ASN 146 ARG 147 ASP 148 PRO 149 PRO 150 GLY 151 ASP 152 GLU 153 ARG 154 ASP 155 THR 156 THR 157 THR 158 PRO 159 HIS 160 ALA 161 ILE 162 ALA 163 LEU 164 VAL 165 LEU 166 GLN 167 GLN 168 LEU 169 VAL 170 LEU 171 GLY 172 ASN 173 ALA 174 LEU 175 PRO 176 PRO 177 ASP 178 LYS 179 ARG 180 ALA 181 LEU 182 LEU 183 THR 184 ASP 185 TRP 186 MET 187 ALA 188 ARG 189 ASN 190 THR 191 THR 192 GLY 193 ALA 194 LYS 195 ARG 196 ILE 197 ARG 198 ALA 199 GLY 200 PHE 201 PRO 202 ALA 203 ASP 204 TRP 205 LYS 206 VAL 207 ILE 208 ASP 209 LYS 210 THR 211 GLY 212 THR 213 GLY 214 ASP 215 TYR 216 GLY 217 ARG 218 ALA 219 ASN 220 ASP 221 ILE 222 ALA 223 VAL 224 VAL 225 TRP 226 SER 227 PRO 228 THR 229 GLY 230 VAL 231 PRO 232 TYR 233 VAL 234 VAL 235 ALA 236 VAL 237 MET 238 SER 239 ASP 240 ARG 241 ALA 242 GLY 243 GLY 244 GLY 245 TYR 246 ASP 247 ALA 248 GLU 249 PRO 250 ARG 251 GLU 252 ALA 253 LEU 254 LEU 255 ALA 256 GLU 257 ALA 258 ALA 259 THR 260 CYS 261 VAL 262 ALA 263 GLY 264 VAL 265 LEU 266 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP 'P9WKD3[43 - 307]' BlaC . . . . . stop_ save_ ############# # Ligands # ############# save_NXL _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_NXL ((2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide)" _BMRB_code NXL _PDB_code NXL _Molecular_mass 267.260 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons OAC OAC O . 0 . ? CAN CAN C . 0 . ? N N N . 0 . ? CAJ CAJ C . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? NAA NAA N . 0 . ? CB CB C . 0 . ? CAH CAH C . 0 . ? CAO CAO C . 0 . ? NAK NAK N . 0 . ? OAL OAL O . 0 . ? SAR SAR S . 0 . ? OAD OAD O . 0 . ? OAE OAE O . 0 . ? OAG OAG O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING NAK CAO ? ? SING CAJ CAO ? ? SING CAJ N ? ? SING OAL SAR ? ? SING CAO CAH ? ? SING CAN N ? ? DOUB CAN OAC ? ? DOUB OAG SAR ? ? SING N CA ? ? DOUB SAR OAE ? ? SING SAR OAD ? ? DOUB O C ? ? SING CAH CB ? ? SING CA C ? ? SING CA CB ? ? SING C NAA ? ? SING NAK OAL ? ? SING CAN H1 ? ? SING CAJ H2 ? ? SING CAJ H3 ? ? SING CA H4 ? ? SING NAA H5 ? ? SING NAA H6 ? ? SING CB H7 ? ? SING CB H8 ? ? SING CAH H9 ? ? SING CAH H10 ? ? SING CAO H11 ? ? SING NAK H12 ? ? SING OAD H13 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $BlaC 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis blaC 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 _Details $BlaC 'recombinant technology' . Escherichia coli BL21(DE3) pET28a 'Residues 2-266 correspond to Uniprot P9WKD3[43 - 307].' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-13C-BlaC_+_avi _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BlaC 0.27 mM '[U-100% 13C; U-100% 15N]' MES 94 mM 'natural abundance' D2O 6 % [U-2H] $entity_NXL 2 mM 'natural abundance' stop_ save_ save_15N-BlaC_+_avi _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BlaC 0.38 mM '[U-95% 15N]' MES 94 mM 'natural abundance' D2O 6 % [U-2H] $entity_NXL 2 mM 'natural abundance' stop_ save_ save_15N-BlaC_+_avi_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BlaC 0.4 mM '[U-95% 15N]' MES 94 mM 'natural abundance' D2O 6 % [U-2H] $entity_NXL 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4.0 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_FuDa _Saveframe_category software _Name FuDa _Version . loop_ _Vendor _Address _Electronic_address 'Hansen, Yang, Feng, Zhou, Wiesner, Bai and Kay' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details 'TCI cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $15N-13C-BlaC_+_avi save_ save_Pseudo-3D_NOE_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'Pseudo-3D NOE' _Sample_label $15N-BlaC_+_avi save_ save_Pseudo-3D_T1_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'Pseudo-3D T1' _Sample_label $15N-BlaC_+_avi save_ save_Pseudo-3D_T2_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'Pseudo-3D T2' _Sample_label $15N-BlaC_+_avi save_ save_Pseudo-3D_CPMG-RD_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'Pseudo-3D CPMG-RD' _Sample_label $15N-BlaC_+_avi_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_IUPAC_reference _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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN $CcpNmr_Analysis stop_ loop_ _Experiment_label '3D HNCA' stop_ loop_ _Sample_label $15N-13C-BlaC_+_avi stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $IUPAC_reference _Mol_system_component_name BlaC _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ASP CA C 54.916 0.000 1 2 3 3 LEU H H 8.305 0.000 1 3 3 3 LEU CA C 57.439 0.003 1 4 3 3 LEU N N 121.743 0.044 1 5 4 4 ALA H H 8.106 0.001 1 6 4 4 ALA CA C 55.924 0.026 1 7 4 4 ALA N N 120.549 0.208 1 8 5 5 ASP H H 7.780 0.001 1 9 5 5 ASP CA C 57.080 0.048 1 10 5 5 ASP N N 116.235 0.023 1 11 6 6 ARG H H 7.512 0.000 1 12 6 6 ARG CA C 58.343 0.001 1 13 6 6 ARG N N 120.812 0.052 1 14 7 7 PHE H H 8.023 0.000 1 15 7 7 PHE CA C 58.689 0.001 1 16 7 7 PHE N N 120.258 0.000 1 17 8 8 ALA H H 8.201 0.000 1 18 8 8 ALA CA C 55.424 0.001 1 19 8 8 ALA N N 121.954 0.015 1 20 9 9 GLU H H 7.576 0.001 1 21 9 9 GLU CA C 59.684 0.009 1 22 9 9 GLU N N 119.350 0.036 1 23 10 10 LEU H H 7.656 0.001 1 24 10 10 LEU CA C 58.196 0.011 1 25 10 10 LEU N N 119.516 0.038 1 26 11 11 GLU H H 7.977 0.001 1 27 11 11 GLU CA C 61.185 0.010 1 28 11 11 GLU N N 117.854 0.067 1 29 12 12 ARG H H 7.648 0.002 1 30 12 12 ARG CA C 59.179 0.000 1 31 12 12 ARG N N 117.521 0.012 1 32 13 13 ARG H H 8.574 0.000 1 33 13 13 ARG CA C 59.300 0.004 1 34 13 13 ARG N N 120.777 0.000 1 35 14 14 TYR H H 8.136 0.000 1 36 14 14 TYR CA C 59.300 0.007 1 37 14 14 TYR N N 112.944 0.020 1 38 15 15 ASP H H 7.723 0.000 1 39 15 15 ASP CA C 54.880 0.048 1 40 15 15 ASP N N 122.990 0.042 1 41 16 16 ALA H H 8.527 0.004 1 42 16 16 ALA CA C 50.776 0.030 1 43 16 16 ALA N N 121.369 0.077 1 44 17 17 ARG H H 9.175 0.001 1 45 17 17 ARG CA C 55.306 0.090 1 46 17 17 ARG N N 122.091 0.007 1 47 18 18 LEU H H 10.304 0.004 1 48 18 18 LEU CA C 53.251 0.020 1 49 18 18 LEU N N 131.193 0.072 1 50 19 19 GLY H H 8.921 0.002 1 51 19 19 GLY CA C 43.919 0.005 1 52 19 19 GLY N N 111.042 0.021 1 53 20 20 VAL H H 9.461 0.001 1 54 20 20 VAL CA C 60.159 0.009 1 55 20 20 VAL N N 123.046 0.018 1 56 21 21 TYR H H 8.559 0.002 1 57 21 21 TYR CA C 58.675 0.002 1 58 21 21 TYR N N 124.203 0.009 1 59 22 22 VAL H H 7.878 0.001 1 60 22 22 VAL CA C 57.608 0.000 1 61 22 22 VAL N N 128.126 0.012 1 62 23 23 PRO CA C 62.115 0.000 1 63 24 24 ALA H H 8.395 0.000 1 64 24 24 ALA CA C 52.693 0.010 1 65 24 24 ALA N N 123.281 0.022 1 66 25 25 THR H H 8.474 0.000 1 67 25 25 THR CA C 60.637 0.022 1 68 25 25 THR N N 113.400 0.025 1 69 26 26 GLY H H 8.617 0.002 1 70 26 26 GLY CA C 46.835 0.007 1 71 26 26 GLY N N 107.795 0.060 1 72 27 27 THR H H 7.845 0.000 1 73 27 27 THR CA C 61.378 0.027 1 74 27 27 THR N N 107.909 0.020 1 75 28 28 THR H H 7.393 0.002 1 76 28 28 THR CA C 60.411 0.001 1 77 28 28 THR N N 114.473 0.026 1 78 29 29 ALA H H 8.142 0.000 1 79 29 29 ALA CA C 51.098 0.007 1 80 29 29 ALA N N 125.949 0.004 1 81 30 30 ALA H H 8.569 0.001 1 82 30 30 ALA CA C 52.463 0.073 1 83 30 30 ALA N N 122.499 0.022 1 84 31 31 ILE H H 8.358 0.001 1 85 31 31 ILE CA C 60.942 0.002 1 86 31 31 ILE N N 123.416 0.004 1 87 32 32 GLU H H 8.465 0.001 1 88 32 32 GLU CA C 53.960 0.038 1 89 32 32 GLU N N 122.165 0.012 1 90 33 33 TYR H H 8.702 0.002 1 91 33 33 TYR CA C 60.235 0.001 1 92 33 33 TYR N N 124.210 0.003 1 93 34 34 ARG H H 8.676 0.000 1 94 34 34 ARG CA C 57.885 0.009 1 95 34 34 ARG N N 124.300 0.084 1 96 35 35 ALA H H 7.947 0.001 1 97 35 35 ALA CA C 55.015 0.146 1 98 35 35 ALA N N 114.837 0.128 1 99 36 36 ASP H H 8.281 0.002 1 100 36 36 ASP CA C 52.978 0.047 1 101 36 36 ASP N N 111.649 0.004 1 102 37 37 GLU H H 7.225 0.000 1 103 37 37 GLU CA C 56.231 0.000 1 104 37 37 GLU N N 120.343 0.034 1 105 38 38 ARG H H 8.055 0.000 1 106 38 38 ARG CA C 55.716 0.101 1 107 38 38 ARG N N 115.555 0.103 1 108 39 39 PHE H H 9.059 0.003 1 109 39 39 PHE CA C 56.649 0.010 1 110 39 39 PHE N N 121.815 0.033 1 111 40 40 ALA H H 8.833 0.002 1 112 40 40 ALA CA C 52.821 0.000 1 113 40 40 ALA N N 125.218 0.035 1 114 41 41 PHE H H 8.444 0.000 1 115 41 41 PHE CA C 62.465 0.006 1 116 41 41 PHE N N 120.846 0.000 1 117 42 42 CYS H H 10.151 0.003 1 118 42 42 CYS CA C 61.103 0.000 1 119 42 42 CYS N N 116.545 0.076 1 120 44 44 THR CA C 65.700 0.000 1 121 45 45 PHE H H 6.908 0.009 1 122 45 45 PHE CA C 58.898 0.037 1 123 45 45 PHE N N 116.089 0.090 1 124 46 46 LYS H H 6.702 0.000 1 125 46 46 LYS CA C 59.383 0.029 1 126 46 46 LYS N N 118.787 0.026 1 127 47 47 ALA H H 6.756 0.000 1 128 47 47 ALA CA C 55.926 0.000 1 129 47 47 ALA N N 114.669 0.014 1 130 48 48 PRO CA C 64.703 0.000 1 131 49 49 LEU H H 7.933 0.001 1 132 49 49 LEU CA C 58.414 0.014 1 133 49 49 LEU N N 119.834 0.009 1 134 50 50 VAL H H 7.294 0.001 1 135 50 50 VAL CA C 67.044 0.064 1 136 50 50 VAL N N 118.350 0.024 1 137 51 51 ALA H H 7.279 0.001 1 138 51 51 ALA CA C 55.883 0.045 1 139 51 51 ALA N N 119.579 0.021 1 140 52 52 ALA H H 7.917 0.003 1 141 52 52 ALA CA C 55.293 0.054 1 142 52 52 ALA N N 121.013 0.082 1 143 53 53 VAL H H 7.617 0.002 1 144 53 53 VAL CA C 66.428 0.007 1 145 53 53 VAL N N 118.469 0.020 1 146 54 54 LEU H H 8.501 0.004 1 147 54 54 LEU CA C 57.137 0.003 1 148 54 54 LEU N N 118.864 0.042 1 149 55 55 HIS H H 9.116 0.001 1 150 55 55 HIS CA C 59.420 0.005 1 151 55 55 HIS N N 117.655 0.026 1 152 56 56 GLN H H 7.413 0.002 1 153 56 56 GLN CA C 56.543 0.186 1 154 56 56 GLN N N 112.776 0.019 1 155 57 57 ASN H H 6.936 0.001 1 156 57 57 ASN CA C 51.203 0.000 1 157 57 57 ASN N N 114.933 0.038 1 158 59 59 LEU H H 9.055 0.000 1 159 59 59 LEU CA C 58.124 0.012 1 160 59 59 LEU N N 122.346 0.241 1 161 60 60 THR H H 7.466 0.004 1 162 60 60 THR CA C 63.919 0.026 1 163 60 60 THR N N 109.172 0.041 1 164 61 61 HIS H H 8.005 0.002 1 165 61 61 HIS CA C 57.862 0.063 1 166 61 61 HIS N N 122.612 0.008 1 167 62 62 LEU H H 7.494 0.002 1 168 62 62 LEU CA C 56.907 0.001 1 169 62 62 LEU N N 113.188 0.014 1 170 63 63 ASP H H 7.032 0.002 1 171 63 63 ASP CA C 54.384 0.012 1 172 63 63 ASP N N 114.725 0.029 1 173 64 64 LYS H H 7.308 0.001 1 174 64 64 LYS CA C 57.391 0.007 1 175 64 64 LYS N N 122.662 0.047 1 176 65 65 LEU H H 8.257 0.000 1 177 65 65 LEU CA C 55.434 0.019 1 178 65 65 LEU N N 128.746 0.004 1 179 66 66 ILE H H 8.928 0.004 1 180 66 66 ILE CA C 58.547 0.049 1 181 66 66 ILE N N 130.944 0.087 1 182 67 67 THR H H 7.941 0.001 1 183 67 67 THR CA C 60.140 0.023 1 184 67 67 THR N N 117.141 0.023 1 185 68 68 TYR H H 8.250 0.002 1 186 68 68 TYR CA C 56.100 0.016 1 187 68 68 TYR N N 119.804 0.008 1 188 69 69 THR H H 9.249 0.006 1 189 69 69 THR CA C 59.913 0.004 1 190 69 69 THR N N 109.024 0.270 1 191 70 70 SER H H 8.938 0.005 1 192 70 70 SER CA C 61.932 0.011 1 193 70 70 SER N N 115.488 0.038 1 194 71 71 ASP H H 7.780 0.005 1 195 71 71 ASP CA C 56.176 0.004 1 196 71 71 ASP N N 120.079 0.070 1 197 72 72 ASP H H 7.650 0.000 1 198 72 72 ASP CA C 55.779 0.025 1 199 72 72 ASP N N 116.400 0.018 1 200 73 73 ILE H H 7.248 0.007 1 201 73 73 ILE CA C 60.918 0.036 1 202 73 73 ILE N N 119.575 0.109 1 203 74 74 ARG H H 8.132 0.006 1 204 74 74 ARG CA C 54.978 0.000 1 205 74 74 ARG N N 126.909 0.075 1 206 75 75 SER H H 7.642 0.000 1 207 75 75 SER CA C 56.936 0.000 1 208 75 75 SER N N 112.373 0.000 1 209 79 79 VAL H H 8.414 0.000 1 210 79 79 VAL CA C 64.379 0.000 1 211 79 79 VAL N N 116.981 0.000 1 212 81 81 GLN H H 7.876 0.000 1 213 81 81 GLN CA C 58.549 0.105 1 214 81 81 GLN N N 114.585 0.000 1 215 82 82 GLN H H 7.455 0.001 1 216 82 82 GLN CA C 56.432 0.091 1 217 82 82 GLN N N 115.367 0.051 1 218 83 83 HIS H H 6.842 0.007 1 219 83 83 HIS CA C 55.445 0.032 1 220 83 83 HIS N N 114.391 0.019 1 221 84 84 VAL H H 7.105 0.005 1 222 84 84 VAL CA C 65.162 0.081 1 223 84 84 VAL N N 120.424 0.114 1 224 85 85 GLN H H 8.348 0.008 1 225 85 85 GLN CA C 58.097 0.000 1 226 85 85 GLN N N 114.665 0.001 1 227 86 86 THR H H 7.127 0.000 1 228 86 86 THR CA C 62.240 0.046 1 229 86 86 THR N N 106.104 0.000 1 230 87 87 GLY H H 7.997 0.002 1 231 87 87 GLY CA C 45.369 0.005 1 232 87 87 GLY N N 111.633 0.032 1 233 88 88 MET H H 8.573 0.000 1 234 88 88 MET CA C 55.101 0.043 1 235 88 88 MET N N 116.012 0.071 1 236 89 89 THR H H 8.647 0.002 1 237 89 89 THR CA C 60.161 0.004 1 238 89 89 THR N N 112.937 0.000 1 239 90 90 ILE H H 8.131 0.003 1 240 90 90 ILE CA C 62.914 0.005 1 241 90 90 ILE N N 120.893 0.000 1 242 91 91 GLY H H 9.902 0.001 1 243 91 91 GLY CA C 48.165 0.002 1 244 91 91 GLY N N 108.941 0.084 1 245 92 92 GLN H H 7.797 0.001 1 246 92 92 GLN CA C 58.644 0.091 1 247 92 92 GLN N N 121.447 0.003 1 248 93 93 LEU H H 8.821 0.001 1 249 93 93 LEU CA C 57.997 0.020 1 250 93 93 LEU N N 122.842 0.063 1 251 94 94 CYS H H 8.160 0.001 1 252 94 94 CYS CA C 63.735 0.000 1 253 94 94 CYS N N 119.333 0.013 1 254 95 95 ASP H H 6.746 0.002 1 255 95 95 ASP CA C 56.699 0.009 1 256 95 95 ASP N N 117.879 0.015 1 257 96 96 ALA H H 7.731 0.042 1 258 96 96 ALA CA C 55.302 0.000 1 259 96 96 ALA N N 118.070 0.063 1 260 97 97 ALA H H 8.594 0.000 1 261 97 97 ALA CA C 55.157 0.000 1 262 97 97 ALA N N 120.840 0.000 1 263 98 98 ILE CA C 63.407 0.000 1 264 99 99 ARG H H 8.772 0.000 1 265 99 99 ARG CA C 59.951 0.000 1 266 99 99 ARG N N 114.197 0.000 1 267 104 104 THR CA C 67.028 0.000 1 268 105 105 ALA H H 9.301 0.000 1 269 105 105 ALA CA C 55.136 0.000 1 270 105 105 ALA N N 123.936 0.028 1 271 108 108 LEU CA C 57.827 0.000 1 272 109 109 LEU H H 8.019 0.000 1 273 109 109 LEU CA C 57.596 0.002 1 274 109 109 LEU N N 122.045 0.000 1 275 110 110 LEU H H 8.467 0.000 1 276 110 110 LEU CA C 58.647 0.001 1 277 110 110 LEU N N 121.281 0.000 1 278 111 111 ALA H H 7.558 0.000 1 279 111 111 ALA CA C 53.972 0.002 1 280 111 111 ALA N N 119.302 0.000 1 281 112 112 ASP H H 7.768 0.000 1 282 112 112 ASP CA C 57.653 0.000 1 283 112 112 ASP N N 121.183 0.000 1 284 113 113 LEU H H 7.925 0.000 1 285 113 113 LEU CA C 57.046 0.001 1 286 113 113 LEU N N 117.860 0.084 1 287 114 114 GLY H H 7.868 0.007 1 288 114 114 GLY CA C 44.847 0.002 1 289 114 114 GLY N N 101.285 0.087 1 290 115 115 GLY H H 7.873 0.000 1 291 115 115 GLY CA C 44.677 0.000 1 292 115 115 GLY N N 109.219 0.000 1 293 116 116 PRO CA C 64.126 0.000 1 294 117 117 GLY H H 8.873 0.000 1 295 117 117 GLY CA C 45.888 0.000 1 296 117 117 GLY N N 112.983 0.000 1 297 118 118 GLY H H 7.917 0.000 1 298 118 118 GLY CA C 45.095 0.000 1 299 118 118 GLY N N 108.174 0.000 1 300 119 119 GLY H H 8.337 0.000 1 301 119 119 GLY CA C 48.876 0.003 1 302 119 119 GLY N N 111.216 0.000 1 303 120 120 THR H H 8.415 0.000 1 304 120 120 THR CA C 66.221 0.012 1 305 120 120 THR N N 113.219 0.000 1 306 121 121 ALA H H 7.601 0.000 1 307 121 121 ALA CA C 54.944 0.001 1 308 121 121 ALA N N 126.839 0.000 1 309 122 122 ALA H H 8.106 0.000 1 310 122 122 ALA CA C 54.664 0.000 1 311 122 122 ALA N N 123.465 0.012 1 312 123 123 PHE H H 8.881 0.000 1 313 123 123 PHE CA C 61.638 0.001 1 314 123 123 PHE N N 120.847 0.000 1 315 124 124 THR H H 8.258 0.000 1 316 124 124 THR CA C 68.437 0.001 1 317 124 124 THR N N 118.262 0.000 1 318 125 125 GLY H H 8.370 0.000 1 319 125 125 GLY CA C 46.894 0.000 1 320 125 125 GLY N N 107.456 0.000 1 321 126 126 TYR H H 7.971 0.000 1 322 126 126 TYR CA C 61.180 0.000 1 323 126 126 TYR N N 125.423 0.000 1 324 127 127 LEU H H 7.504 0.000 1 325 127 127 LEU CA C 58.683 0.006 1 326 127 127 LEU N N 119.841 0.000 1 327 128 128 ARG H H 8.186 0.000 1 328 128 128 ARG CA C 57.712 0.000 1 329 128 128 ARG N N 118.452 0.000 1 330 129 129 SER H H 7.837 0.000 1 331 129 129 SER CA C 61.256 0.001 1 332 129 129 SER N N 119.381 0.000 1 333 130 130 LEU H H 7.005 0.000 1 334 130 130 LEU CA C 54.116 0.001 1 335 130 130 LEU N N 122.193 0.000 1 336 131 131 GLY H H 7.699 0.000 1 337 131 131 GLY CA C 44.930 0.001 1 338 131 131 GLY N N 107.054 0.081 1 339 132 132 ASP H H 7.394 0.000 1 340 132 132 ASP CA C 52.487 0.002 1 341 132 132 ASP N N 120.084 0.000 1 342 133 133 THR H H 8.031 0.000 1 343 133 133 THR CA C 61.478 0.000 1 344 133 133 THR N N 115.243 0.000 1 345 134 134 VAL H H 8.698 0.001 1 346 134 134 VAL CA C 63.573 0.003 1 347 134 134 VAL N N 122.880 0.145 1 348 135 135 SER H H 9.697 0.001 1 349 135 135 SER CA C 59.931 0.045 1 350 135 135 SER N N 123.007 0.057 1 351 136 136 ARG H H 8.909 0.000 1 352 136 136 ARG CA C 55.945 0.000 1 353 136 136 ARG N N 116.878 0.000 1 354 137 137 LEU H H 7.403 0.001 1 355 137 137 LEU CA C 54.001 0.011 1 356 137 137 LEU N N 121.827 0.087 1 357 138 138 ASP H H 9.265 0.001 1 358 138 138 ASP CA C 54.933 0.001 1 359 138 138 ASP N N 125.505 0.000 1 360 139 139 ALA H H 8.120 0.000 1 361 139 139 ALA CA C 50.430 0.005 1 362 139 139 ALA N N 125.642 0.000 1 363 140 140 GLU H H 7.544 0.000 1 364 140 140 GLU CA C 53.954 0.000 1 365 140 140 GLU N N 113.261 0.000 1 366 143 143 GLU H H 8.391 0.000 1 367 143 143 GLU CA C 61.922 0.003 1 368 143 143 GLU N N 128.145 0.000 1 369 144 144 LEU H H 8.160 0.010 1 370 144 144 LEU CA C 57.509 0.150 1 371 144 144 LEU N N 118.221 0.009 1 372 145 145 ASN H H 7.698 0.000 1 373 145 145 ASN CA C 54.255 0.078 1 374 145 145 ASN N N 119.127 0.000 1 375 146 146 ARG H H 7.553 0.000 1 376 146 146 ARG CA C 56.152 0.000 1 377 146 146 ARG N N 116.582 0.019 1 378 149 149 PRO CA C 63.706 0.000 1 379 150 150 GLY H H 8.425 0.000 1 380 150 150 GLY CA C 45.154 0.005 1 381 150 150 GLY N N 113.055 0.000 1 382 151 151 ASP H H 7.048 0.000 1 383 151 151 ASP CA C 53.427 0.000 1 384 151 151 ASP N N 121.976 0.000 1 385 152 152 GLU H H 8.711 0.000 1 386 152 152 GLU CA C 57.624 0.003 1 387 152 152 GLU N N 125.740 0.000 1 388 153 153 ARG H H 8.598 0.002 1 389 153 153 ARG CA C 57.552 0.205 1 390 153 153 ARG N N 122.299 0.000 1 391 154 154 ASP H H 8.594 0.000 1 392 154 154 ASP CA C 56.171 0.020 1 393 154 154 ASP N N 111.485 0.000 1 394 155 155 THR H H 7.353 0.002 1 395 155 155 THR CA C 60.127 0.007 1 396 155 155 THR N N 105.385 0.107 1 397 156 156 THR H H 8.183 0.000 1 398 156 156 THR CA C 58.385 0.003 1 399 156 156 THR N N 113.842 0.000 1 400 157 157 THR H H 8.577 0.000 1 401 157 157 THR CA C 57.607 0.000 1 402 157 157 THR N N 111.540 0.108 1 403 158 158 PRO CA C 65.918 0.000 1 404 159 159 HIS H H 8.314 0.000 1 405 159 159 HIS CA C 55.673 0.000 1 406 159 159 HIS N N 112.202 0.017 1 407 160 160 ALA H H 8.100 0.002 1 408 160 160 ALA CA C 55.059 0.005 1 409 160 160 ALA N N 120.638 0.003 1 410 161 161 ILE H H 8.300 0.000 1 411 161 161 ILE CA C 61.166 0.001 1 412 161 161 ILE N N 116.776 0.000 1 413 162 162 ALA H H 7.819 0.000 1 414 162 162 ALA CA C 55.099 0.001 1 415 162 162 ALA N N 124.681 0.000 1 416 163 163 LEU H H 7.408 0.000 1 417 163 163 LEU CA C 57.700 0.000 1 418 163 163 LEU N N 116.279 0.000 1 419 164 164 VAL H H 7.696 0.000 1 420 164 164 VAL CA C 67.464 0.000 1 421 164 164 VAL N N 121.613 0.000 1 422 165 165 LEU H H 8.489 0.000 1 423 165 165 LEU CA C 57.870 0.004 1 424 165 165 LEU N N 120.230 0.000 1 425 166 166 GLN H H 8.710 0.000 1 426 166 166 GLN CA C 60.406 0.000 1 427 166 166 GLN N N 117.256 0.000 1 428 167 167 GLN H H 7.525 0.000 1 429 167 167 GLN CA C 59.671 0.021 1 430 167 167 GLN N N 117.570 0.000 1 431 168 168 LEU H H 7.718 0.000 1 432 168 168 LEU CA C 57.727 0.001 1 433 168 168 LEU N N 114.156 0.000 1 434 169 169 VAL H H 8.010 0.000 1 435 169 169 VAL CA C 64.603 0.000 1 436 169 169 VAL N N 114.112 0.000 1 437 170 170 LEU H H 7.602 0.000 1 438 170 170 LEU CA C 54.220 0.007 1 439 170 170 LEU N N 116.291 0.000 1 440 171 171 GLY H H 7.307 0.000 1 441 171 171 GLY CA C 44.492 0.000 1 442 171 171 GLY N N 109.285 0.020 1 443 172 172 ASN H H 8.580 0.000 1 444 172 172 ASN CA C 52.188 0.001 1 445 172 172 ASN N N 118.123 0.000 1 446 173 173 ALA H H 7.175 0.000 1 447 173 173 ALA CA C 55.269 0.000 1 448 173 173 ALA N N 122.089 0.000 1 449 174 174 LEU H H 9.254 0.000 1 450 174 174 LEU CA C 50.694 0.000 1 451 174 174 LEU N N 117.932 0.000 1 452 176 176 PRO CA C 66.271 0.000 1 453 177 177 ASP H H 8.649 0.000 1 454 177 177 ASP CA C 56.193 0.000 1 455 177 177 ASP N N 116.479 0.000 1 456 178 178 LYS H H 7.775 0.000 1 457 178 178 LYS CA C 59.439 0.002 1 458 178 178 LYS N N 122.082 0.001 1 459 179 179 ARG H H 8.668 0.000 1 460 179 179 ARG CA C 59.500 0.003 1 461 179 179 ARG N N 120.703 0.000 1 462 180 180 ALA H H 7.835 0.000 1 463 180 180 ALA CA C 54.716 0.001 1 464 180 180 ALA N N 120.767 0.000 1 465 181 181 LEU H H 6.758 0.000 1 466 181 181 LEU CA C 57.039 0.001 1 467 181 181 LEU N N 118.500 0.000 1 468 182 182 LEU H H 6.853 0.000 1 469 182 182 LEU CA C 58.500 0.000 1 470 182 182 LEU N N 116.968 0.000 1 471 183 183 THR H H 8.038 0.000 1 472 183 183 THR CA C 66.932 0.001 1 473 183 183 THR N N 111.517 0.000 1 474 184 184 ASP H H 7.569 0.000 1 475 184 184 ASP CA C 57.440 0.062 1 476 184 184 ASP N N 121.279 0.000 1 477 185 185 TRP H H 7.964 0.000 1 478 185 185 TRP CA C 61.645 0.020 1 479 185 185 TRP N N 117.424 0.000 1 480 186 186 MET H H 7.952 0.001 1 481 186 186 MET CA C 59.951 0.000 1 482 186 186 MET N N 113.856 0.000 1 483 187 187 ALA H H 8.904 0.000 1 484 187 187 ALA CA C 54.921 0.000 1 485 187 187 ALA N N 123.894 0.000 1 486 188 188 ARG H H 7.462 0.000 1 487 188 188 ARG CA C 55.266 0.311 1 488 188 188 ARG N N 115.261 0.056 1 489 189 189 ASN H H 7.303 0.000 1 490 189 189 ASN CA C 54.948 0.000 1 491 189 189 ASN N N 119.430 0.000 1 492 190 190 THR CA C 62.762 0.000 1 493 191 191 THR H H 7.584 0.001 1 494 191 191 THR CA C 63.572 0.000 1 495 191 191 THR N N 112.054 0.039 1 496 192 192 GLY H H 8.630 0.000 1 497 192 192 GLY CA C 46.125 0.000 1 498 192 192 GLY N N 111.737 0.000 1 499 193 193 ALA H H 8.030 0.003 1 500 193 193 ALA CA C 55.812 0.001 1 501 193 193 ALA N N 123.029 0.000 1 502 194 194 LYS H H 8.275 0.002 1 503 194 194 LYS CA C 55.194 0.067 1 504 194 194 LYS N N 111.568 0.018 1 505 195 195 ARG H H 6.906 0.001 1 506 195 195 ARG CA C 54.090 0.029 1 507 195 195 ARG N N 117.072 0.017 1 508 196 196 ILE H H 8.606 0.000 1 509 196 196 ILE CA C 66.950 0.018 1 510 196 196 ILE N N 125.795 0.000 1 511 197 197 ARG H H 9.680 0.001 1 512 197 197 ARG CA C 58.660 0.006 1 513 197 197 ARG N N 118.831 0.004 1 514 198 198 ALA H H 6.828 0.001 1 515 198 198 ALA CA C 53.280 0.000 1 516 198 198 ALA N N 118.803 0.045 1 517 199 199 GLY H H 7.933 0.001 1 518 199 199 GLY CA C 44.908 0.008 1 519 199 199 GLY N N 104.472 0.043 1 520 200 200 PHE H H 6.902 0.001 1 521 200 200 PHE CA C 55.410 0.000 1 522 200 200 PHE N N 118.382 0.000 1 523 201 201 PRO CA C 62.291 0.000 1 524 202 202 ALA H H 8.500 0.000 1 525 202 202 ALA CA C 54.892 0.020 1 526 202 202 ALA N N 121.667 0.053 1 527 203 203 ASP H H 8.695 0.000 1 528 203 203 ASP CA C 53.675 0.010 1 529 203 203 ASP N N 112.393 0.010 1 530 204 204 TRP H H 8.409 0.001 1 531 204 204 TRP CA C 57.719 0.005 1 532 204 204 TRP N N 122.336 0.024 1 533 205 205 LYS H H 8.546 0.001 1 534 205 205 LYS CA C 55.825 0.016 1 535 205 205 LYS N N 125.125 0.021 1 536 206 206 VAL H H 8.214 0.004 1 537 206 206 VAL CA C 61.849 0.037 1 538 206 206 VAL N N 123.427 0.016 1 539 207 207 ILE H H 8.996 0.004 1 540 207 207 ILE CA C 59.183 0.036 1 541 207 207 ILE N N 123.350 0.004 1 542 208 208 ASP H H 7.942 0.000 1 543 208 208 ASP CA C 54.170 0.000 1 544 208 208 ASP N N 120.913 0.152 1 545 209 209 LYS H H 8.461 0.000 1 546 209 209 LYS CA C 54.888 0.000 1 547 209 209 LYS N N 113.737 0.000 1 548 213 213 GLY H H 8.761 0.000 1 549 213 213 GLY CA C 46.323 0.000 1 550 213 213 GLY N N 112.508 0.000 1 551 214 214 ASP CA C 54.858 0.057 1 552 215 215 TYR H H 8.358 0.001 1 553 215 215 TYR CA C 58.425 0.006 1 554 215 215 TYR N N 108.483 0.436 1 555 216 216 GLY H H 7.813 0.001 1 556 216 216 GLY CA C 46.713 0.001 1 557 216 216 GLY N N 103.579 0.200 1 558 217 217 ARG H H 7.121 0.000 1 559 217 217 ARG CA C 57.011 0.000 1 560 217 217 ARG N N 121.025 0.140 1 561 218 218 ALA H H 7.952 0.000 1 562 218 218 ALA CA C 52.643 0.002 1 563 218 218 ALA N N 120.906 0.006 1 564 219 219 ASN H H 9.140 0.003 1 565 219 219 ASN CA C 50.637 0.000 1 566 219 219 ASN N N 118.790 0.044 1 567 220 220 ASP H H 9.644 0.000 1 568 220 220 ASP CA C 55.763 0.159 1 569 220 220 ASP N N 122.934 0.000 1 570 221 221 ILE H H 8.176 0.010 1 571 221 221 ILE CA C 58.916 0.038 1 572 221 221 ILE N N 120.411 0.000 1 573 222 222 ALA H H 9.079 0.000 1 574 222 222 ALA CA C 50.548 0.003 1 575 222 222 ALA N N 125.545 0.152 1 576 223 223 VAL H H 8.142 0.003 1 577 223 223 VAL CA C 62.160 0.053 1 578 223 223 VAL N N 118.628 0.022 1 579 224 224 VAL H H 8.869 0.002 1 580 224 224 VAL CA C 57.455 0.000 1 581 224 224 VAL N N 120.654 0.040 1 582 225 225 TRP H H 9.338 0.000 1 583 225 225 TRP CA C 57.474 0.023 1 584 225 225 TRP N N 121.507 0.035 1 585 226 226 SER H H 8.814 0.001 1 586 226 226 SER CA C 55.632 0.000 1 587 226 226 SER N N 119.866 0.001 1 588 227 227 PRO CA C 64.660 0.000 1 589 228 228 THR H H 7.184 0.000 1 590 228 228 THR CA C 60.835 0.030 1 591 228 228 THR N N 104.440 0.024 1 592 229 229 GLY H H 8.208 0.001 1 593 229 229 GLY CA C 45.628 0.011 1 594 229 229 GLY N N 111.078 0.031 1 595 230 230 VAL H H 7.594 0.001 1 596 230 230 VAL CA C 60.571 0.000 1 597 230 230 VAL N N 124.367 0.004 1 598 231 231 PRO CA C 60.571 0.000 1 599 232 232 TYR H H 8.787 0.002 1 600 232 232 TYR CA C 56.040 0.050 1 601 232 232 TYR N N 115.915 0.021 1 602 233 233 VAL H H 8.428 0.001 1 603 233 233 VAL CA C 61.473 0.036 1 604 233 233 VAL N N 122.574 0.003 1 605 234 234 VAL H H 8.649 0.002 1 606 234 234 VAL CA C 60.634 0.007 1 607 234 234 VAL N N 122.157 0.007 1 608 235 235 ALA H H 8.656 0.002 1 609 235 235 ALA CA C 50.661 0.011 1 610 235 235 ALA N N 128.744 0.025 1 611 236 236 VAL H H 8.380 0.001 1 612 236 236 VAL CA C 60.439 0.002 1 613 236 236 VAL N N 119.055 0.014 1 614 237 237 MET H H 9.213 0.002 1 615 237 237 MET CA C 53.893 0.008 1 616 237 237 MET N N 125.495 0.064 1 617 238 238 SER H H 7.680 0.002 1 618 238 238 SER CA C 57.824 0.036 1 619 238 238 SER N N 113.281 0.027 1 620 239 239 ASP H H 9.390 0.001 1 621 239 239 ASP CA C 53.609 0.045 1 622 239 239 ASP N N 119.028 0.024 1 623 240 240 ARG H H 8.518 0.000 1 624 240 240 ARG CA C 54.580 0.016 1 625 240 240 ARG N N 118.543 0.024 1 626 241 241 ALA H H 8.789 0.000 1 627 241 241 ALA CA C 55.400 0.006 1 628 241 241 ALA N N 121.954 0.037 1 629 242 242 GLY H H 8.445 0.002 1 630 242 242 GLY CA C 46.173 0.021 1 631 242 242 GLY N N 106.249 0.177 1 632 243 243 GLY H H 7.953 0.000 1 633 243 243 GLY CA C 45.157 0.000 1 634 243 243 GLY N N 107.096 0.029 1 635 244 244 GLY H H 7.691 0.000 1 636 244 244 GLY CA C 44.342 0.006 1 637 244 244 GLY N N 107.411 0.091 1 638 245 245 TYR H H 8.444 0.000 1 639 245 245 TYR CA C 60.661 0.094 1 640 245 245 TYR N N 119.805 0.019 1 641 246 246 ASP H H 7.990 0.006 1 642 246 246 ASP CA C 52.904 0.000 1 643 246 246 ASP N N 116.303 0.056 1 644 247 247 ALA H H 7.143 0.000 1 645 247 247 ALA CA C 52.920 0.000 1 646 247 247 ALA N N 123.293 0.000 1 647 248 248 GLU H H 8.533 0.001 1 648 248 248 GLU CA C 54.652 0.000 1 649 248 248 GLU N N 124.839 0.006 1 650 249 249 PRO CA C 62.154 0.000 1 651 250 250 ARG H H 8.783 0.002 1 652 250 250 ARG CA C 52.622 0.051 1 653 250 250 ARG N N 122.045 0.024 1 654 251 251 GLU H H 8.587 0.000 1 655 251 251 GLU CA C 61.363 0.005 1 656 251 251 GLU N N 123.324 0.018 1 657 252 252 ALA H H 8.601 0.003 1 658 252 252 ALA CA C 54.432 0.018 1 659 252 252 ALA N N 118.657 0.065 1 660 253 253 LEU H H 6.363 0.003 1 661 253 253 LEU CA C 57.699 0.027 1 662 253 253 LEU N N 116.900 0.011 1 663 254 254 LEU H H 6.735 0.005 1 664 254 254 LEU CA C 58.638 0.008 1 665 254 254 LEU N N 116.582 0.011 1 666 255 255 ALA H H 7.218 0.001 1 667 255 255 ALA CA C 55.443 0.012 1 668 255 255 ALA N N 120.834 0.227 1 669 256 256 GLU H H 8.463 0.000 1 670 256 256 GLU CA C 60.970 0.006 1 671 256 256 GLU N N 118.071 0.011 1 672 257 257 ALA H H 8.461 0.001 1 673 257 257 ALA CA C 55.840 0.028 1 674 257 257 ALA N N 123.906 0.021 1 675 258 258 ALA H H 8.131 0.000 1 676 258 258 ALA CA C 55.202 0.006 1 677 258 258 ALA N N 118.948 0.004 1 678 259 259 THR H H 8.068 0.001 1 679 259 259 THR CA C 66.423 0.007 1 680 259 259 THR N N 116.034 0.003 1 681 260 260 CYS H H 7.435 0.001 1 682 260 260 CYS CA C 62.928 0.007 1 683 260 260 CYS N N 120.290 0.010 1 684 261 261 VAL H H 7.336 0.002 1 685 261 261 VAL CA C 66.479 0.005 1 686 261 261 VAL N N 118.808 0.007 1 687 262 262 ALA H H 8.307 0.002 1 688 262 262 ALA CA C 55.021 0.208 1 689 262 262 ALA N N 121.407 0.063 1 690 263 263 GLY H H 7.174 0.000 1 691 263 263 GLY CA C 46.214 0.001 1 692 263 263 GLY N N 100.588 0.174 1 693 264 264 VAL H H 7.268 0.000 1 694 264 264 VAL CA C 62.861 0.035 1 695 264 264 VAL N N 116.250 0.015 1 696 265 265 LEU H H 7.080 0.002 1 697 265 265 LEU CA C 55.080 0.007 1 698 265 265 LEU N N 119.793 0.031 1 699 266 266 ALA H H 7.106 0.001 1 700 266 266 ALA CA C 54.441 0.000 1 701 266 266 ALA N N 125.787 0.070 1 stop_ save_ save_T1_AVI_850 _Saveframe_category T1_relaxation _Details 'T1 of 15N in backbone amides.' loop_ _Software_label $TOPSPIN $FuDa stop_ loop_ _Sample_label $15N-BlaC_+_avi stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 850 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name BlaC _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 LEU N 1.190003626 0.114354479 2 4 ALA N 1.590353021 0.068079003 3 5 ASP N 1.723220639 0.080426844 4 6 ARG N 1.589084583 0.117539528 5 7 PHE N 1.676727912 0.07887763 6 8 ALA N 1.639734 0.034165668 7 9 GLU N 1.626200636 0.044237334 8 10 LEU N 1.54192277 0.06099024 9 11 GLU N 1.73874997 0.107070061 10 12 ARG N 1.726732461 0.152110735 11 13 ARG N 1.567426071 0.103228363 12 14 TYR N 1.755309872 0.054304331 13 15 ASP N 1.845037154 0.251885557 14 16 ALA N 1.779712955 0.053900457 15 17 ARG N 1.819573743 0.185351282 16 18 LEU N 1.878050879 0.49533606 17 19 GLY N 1.761704254 0.485892842 18 20 VAL N 1.809927986 0.399033235 19 21 TYR N 1.714065668 0.30282202 20 22 VAL N 1.907346133 0.129528786 21 24 ALA N 1.715980571 0.052277533 22 25 THR N 1.797740327 0.27265399 23 26 GLY N 1.627474041 0.148631253 24 27 THR N 1.525114384 0.071370694 25 28 THR N 1.719100848 0.220088738 26 29 ALA N 1.793520894 0.06082007 27 30 ALA N 1.606055745 0.034242914 28 31 ILE N 1.950056223 0.29500068 29 32 GLU N 1.859194293 0.083974675 30 33 TYR N 1.942978028 0.241839829 31 34 ARG N 1.899346732 0.154153935 32 35 ALA N 1.859752736 0.111261076 33 36 ASP N 1.930047863 0.197150394 34 37 GLU N 1.598009218 0.088595109 35 38 ARG N 1.858943526 0.073734907 36 39 PHE N 1.766825269 0.15284288 37 40 ALA N 1.593795183 0.113786756 38 41 PHE N 1.184093219 0.468443687 39 42 CYS N 1.44080478 0.259794567 40 45 PHE N 1.287378158 6.468518223 41 46 LYS N 1.351989516 0.985596665 42 47 ALA N 1.713546202 0.366568934 43 49 LEU N 1.557310769 0.236577024 44 50 VAL N 1.827969009 0.549129914 45 51 ALA N 1.687167991 0.207855948 46 52 ALA N 1.596611674 0.168448305 47 53 VAL N 1.798982283 0.415360257 48 54 LEU N 1.739349326 0.08817922 49 55 HIS N 1.713346988 0.320859733 50 56 GLN N 1.646146835 0.219744909 51 57 ASN N 1.768160879 0.175510183 52 59 LEU N 1.760197634 0.321150972 53 60 THR N 1.587367049 0.136467827 54 61 HIS N 1.559552457 0.165289029 55 62 LEU N 1.636503092 0.112040047 56 63 ASP N 1.673709841 0.212167317 57 64 LYS N 1.785294106 0.153590267 58 65 LEU N 1.818015797 0.177780588 59 66 ILE N 1.887757245 0.318942988 60 67 THR N 1.699867992 0.093449327 61 68 TYR N 1.651664134 0.283967642 62 69 THR N 1.612071913 3.725118895 63 70 SER N 1.744546296 0.097622495 64 71 ASP N 1.507203912 0.071297621 65 72 ASP N 1.665964427 0.168569688 66 73 ILE N 1.623368963 0.378209693 67 74 ARG N 1.714938691 0.178661439 68 75 SER N 0.971151423 0.929703294 69 79 VAL N 1.364239133 0.896530879 70 81 GLN N 1.722906881 1.165653865 71 82 GLN N 1.728248727 0.301434464 72 83 HIS N 1.774723655 0.486751196 73 84 VAL N 1.578237291 0.268423743 74 85 GLN N 1.533136643 0.133487913 75 86 THR N 1.643893552 0.581569555 76 87 GLY N 1.646163415 0.209147236 77 88 MET N 1.623903374 0.273519783 78 89 THR N 1.709604338 0.149862352 79 90 ILE N 1.648430474 0.317697017 80 91 GLY N 1.745405393 0.346436699 81 92 GLN N 1.83550791 0.158827125 82 93 LEU N 1.718710684 0.506323931 83 94 CYS N 1.674913873 0.192894572 84 95 ASP N 1.821107501 0.190221733 85 96 ALA N 1.880396611 0.479720217 86 96 ALA N 1.75972499 0.236512298 87 97 ALA N 1.493369475 0.2080281 88 105 ALA N 1.424251229 0.391148698 89 109 LEU N 1.536974654 0.298232348 90 110 LEU N 1.561873475 0.338635756 91 111 ALA N 1.668806064 0.126101649 92 112 ASP N 1.540476434 0.186424066 93 113 LEU N 1.70558548 0.228177819 94 114 GLY N 1.534214945 0.173890695 95 115 GLY N 1.425235338 0.133539615 96 117 GLY N 1.461590644 0.168112814 97 118 GLY N 1.375428327 0.0615484 98 119 GLY N 1.310288914 0.480852998 99 120 THR N 1.691845214 0.320403883 100 121 ALA N 1.63718534 0.102859187 101 122 ALA N 1.762784608 0.214008856 102 123 PHE N 1.548592539 0.109466946 103 124 THR N 1.728960852 0.1451048 104 125 GLY N 1.738604414 0.126513927 105 126 TYR N 1.518213479 0.299686774 106 127 LEU N 1.661730527 0.335703812 107 128 ARG N 1.708740192 0.208775683 108 129 SER N 1.641400755 0.076794066 109 130 LEU N 1.66628511 0.218838612 110 131 GLY N 1.557097224 0.295623636 111 132 ASP N 1.696035185 0.097644173 112 133 THR N 1.850360184 0.216142843 113 134 VAL N 1.609013523 0.110272385 114 135 SER N 1.514834897 0.325582869 115 136 ARG N 1.523363457 0.179642909 116 137 LEU N 1.644795539 0.265546731 117 138 ASP N 1.697405399 0.174300012 118 139 ALA N 1.947691584 0.333210603 119 140 GLU N 1.754170677 0.315372839 120 143 GLU N 1.607966282 0.672573417 121 144 LEU N 1.627419633 0.325091905 122 145 ASN N 1.385352667 0.342098046 123 146 ARG N 1.637693543 0.331169719 124 150 GLY N 1.67681098 0.226745573 125 151 ASP N 1.65102336 0.136046371 126 152 GLU N 1.648884002 0.14320863 127 153 ARG N 1.620736922 0.19511464 128 154 ASP N 1.859751923 0.259611478 129 155 THR N 1.667288645 0.144513555 130 156 THR N 1.707585828 0.183695503 131 157 THR N 1.753736095 0.225676537 132 159 HIS N 1.699510633 0.28914275 133 160 ALA N 1.573137382 0.075821444 134 161 ILE N 1.711632419 0.055801974 135 162 ALA N 1.567228556 0.100224122 136 163 LEU N 1.674528461 0.105723584 137 164 VAL N 1.69116462 0.081659268 138 165 LEU N 1.624955044 0.121859634 139 166 GLN N 1.727995526 0.291684135 140 167 GLN N 1.64657242 0.187251497 141 168 LEU N 1.687161401 0.123726543 142 169 VAL N 1.689873795 0.129731822 143 170 LEU N 1.654993528 0.080641998 144 171 GLY N 1.881441669 0.197701427 145 172 ASN N 1.90345845 0.318715739 146 173 ALA N 1.706376974 0.127473242 147 174 LEU N 1.712533021 0.231734674 148 177 ASP N 1.556313527 0.049816895 149 178 LYS N 1.695078782 0.054732787 150 179 ARG N 1.545934482 0.140607883 151 180 ALA N 1.562440025 0.062302538 152 181 LEU N 1.693056617 0.107739065 153 182 LEU N 1.692435358 0.127076907 154 183 THR N 1.737223511 0.102691411 155 184 ASP N 1.585665229 0.229038131 156 185 TRP N 1.676084103 0.111705052 157 186 MET N 1.684661834 0.265700692 158 187 ALA N 1.521898732 0.275839913 159 188 ARG N 1.762786022 0.319495367 160 189 ASN N 1.589667398 0.16722683 161 191 THR N 1.311229736 1.123077263 162 192 GLY N 1.605199713 0.474171831 163 193 ALA N 1.462617152 0.241019973 164 194 LYS N 1.953489585 0.122318891 165 195 ARG N 1.849749126 0.775603486 166 196 ILE N 1.729984466 0.534842217 167 197 ARG N 1.952246645 0.283172936 168 198 ALA N 1.672228081 0.203768995 169 199 GLY N 1.912882716 0.141470339 170 200 PHE N 1.914382102 0.184668764 171 202 ALA N 1.719077023 0.197856818 172 203 ASP N 1.796450673 0.090808379 173 204 TRP N 1.752972329 0.152085196 174 205 LYS N 1.794258356 0.184123341 175 206 VAL N 1.730592293 0.143318568 176 207 ILE N 1.758629866 0.221653074 177 208 ASP N 1.639761968 0.125436719 178 209 LYS N 1.896014088 0.264541959 179 213 GLY N 1.536320444 0.833697863 180 215 TYR N 1.778394145 0.510367601 181 216 GLY N 1.612574828 0.547071793 182 217 ARG N 1.676138741 0.350491714 183 218 ALA N 1.663908797 0.052465879 184 219 ASN N 1.71861522 0.423980922 185 220 ASP N 1.574073924 0.288965602 186 221 ILE N 1.454524292 0.741849825 187 222 ALA N 1.828752521 0.304855951 188 223 VAL N 1.722126012 0.335082175 189 224 VAL N 1.590700708 0.146343038 190 225 TRP N 1.705360533 0.391690168 191 226 SER N 1.663410621 0.265958484 192 228 THR N 1.660211397 0.112825675 193 229 GLY N 1.637216498 0.071322077 194 230 VAL N 1.677133178 0.177755093 195 232 TYR N 1.714907064 0.102069218 196 233 VAL N 1.755426093 0.262701053 197 234 VAL N 1.863688501 0.283435261 198 235 ALA N 1.719241124 0.200295827 199 236 VAL N 1.86914056 0.277575499 200 237 MET N 1.830517528 0.246269958 201 238 SER N 1.868759978 0.325895943 202 239 ASP N 1.929894254 0.390645149 203 240 ARG N 2.028924494 0.530083575 204 241 ALA N 1.666872678 0.039221935 205 242 GLY N 1.560489927 0.26460814 206 243 GLY N 1.53038431 0.068473775 207 244 GLY N 1.474783608 0.090465559 208 245 TYR N 1.558970378 0.183021452 209 246 ASP N 1.650534017 0.380951454 210 247 ALA N 1.568760333 0.117224127 211 248 GLU N 1.739888503 0.256592309 212 250 ARG N 1.733725605 0.158651371 213 251 GLU N 1.600733898 0.210187127 214 252 ALA N 1.584077638 0.065498086 215 253 LEU N 1.596167869 0.236409517 216 254 LEU N 1.753998436 0.071050035 217 255 ALA N 1.580223644 0.130264618 218 256 GLU N 1.728804821 0.105458603 219 257 ALA N 1.69049271 0.13724983 220 258 ALA N 1.748191026 0.156584361 221 259 THR N 1.705281502 0.186264576 222 260 CYS N 1.614091774 0.061707295 223 261 VAL N 1.768595799 0.197849387 224 262 ALA N 1.55664519 0.087105651 225 263 GLY N 1.623412806 0.159885768 226 264 VAL N 1.77172788 0.102402115 227 265 LEU N 1.446765343 0.055770079 228 266 ALA N 1.014641072 0.032905645 stop_ save_ save_T2_AVI_850 _Saveframe_category T2_relaxation _Details 'T2 of 15N in backbone amides.' loop_ _Software_label $TOPSPIN $FuDa stop_ loop_ _Sample_label $15N-BlaC_+_avi stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 850 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name BlaC _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 3 LEU N 0.055774938 0.000581675 . . 2 4 ALA N 0.048340062 0.00060023 . . 3 5 ASP N 0.045108271 0.001391862 . . 4 6 ARG N 0.048434388 0.001195694 . . 5 7 PHE N 0.04747535 0.001287541 . . 6 8 ALA N 0.041098097 0.000964702 . . 7 9 GLU N 0.044593118 0.00090309 . . 8 10 LEU N 0.045265152 0.001394251 . . 9 11 GLU N 0.042972108 0.002054098 . . 10 12 ARG N 0.042694916 0.001958493 . . 11 13 ARG N 0.04706057 0.001597525 . . 12 14 TYR N 0.043563575 0.001805597 . . 13 15 ASP N 0.038392253 0.001146998 . . 14 16 ALA N 0.044206053 0.001003671 . . 15 17 ARG N 0.042893264 0.003257724 . . 16 18 LEU N 0.039729063 0.003506446 . . 17 19 GLY N 0.046449285 0.002400859 . . 18 20 VAL N 0.04215921 0.001833685 . . 19 21 TYR N 0.042170217 0.001220648 . . 20 22 VAL N 0.040462456 0.00222524 . . 21 24 ALA N 0.043080548 0.001612229 . . 22 25 THR N 0.043771829 0.001713325 . . 23 26 GLY N 0.048725117 0.004804642 . . 24 27 THR N 0.04800929 0.002145134 . . 25 28 THR N 0.044517201 0.00095752 . . 26 29 ALA N 0.046626857 0.001734876 . . 27 30 ALA N 0.044773367 0.000856398 . . 28 31 ILE N 0.041129323 0.001385091 . . 29 32 GLU N 0.04104029 0.001542482 . . 30 33 TYR N 0.041439393 0.001897169 . . 31 34 ARG N 0.037691993 0.002498236 . . 32 35 ALA N 0.03870793 0.000622909 . . 33 36 ASP N 0.04322075 0.001201889 . . 34 37 GLU N 0.045220051 0.001155837 . . 35 38 ARG N 0.045146947 0.001426506 . . 36 39 PHE N 0.046174167 0.00192552 . . 37 40 ALA N 0.042094465 0.005689449 . . 38 41 PHE N 0.045739985 0.003426538 . . 39 42 CYS N 0.041713039 0.005775304 . . 40 45 PHE N 0.037741921 0.015325917 . . 41 46 LYS N 0.041962361 0.006629497 . . 42 47 ALA N 0.037513474 0.002953067 . . 43 49 LEU N 0.042047566 0.004442903 . . 44 50 VAL N 0.039973171 0.019613292 . . 45 51 ALA N 0.041962669 0.001802365 . . 46 52 ALA N 0.044757214 0.001885345 . . 47 53 VAL N 0.041260741 0.001384136 . . 48 54 LEU N 0.043818959 0.001517021 . . 49 55 HIS N 0.040552356 0.001846127 . . 50 56 GLN N 0.04541185 0.001783166 . . 51 57 ASN N 0.041719463 0.001182041 . . 52 59 LEU N 0.039202446 0.009023197 . . 53 60 THR N 0.052683219 0.001583723 . . 54 61 HIS N 0.038043256 0.003120755 . . 55 62 LEU N 0.043095648 0.002451051 . . 56 63 ASP N 0.045133566 0.001159507 . . 57 64 LYS N 0.029891318 0.001726839 . . 58 65 LEU N 0.038876244 0.002177673 . . 59 66 ILE N 0.030489345 0.00315841 . . 60 67 THR N 0.045378806 0.000975733 . . 61 68 TYR N 0.042371567 0.002405473 . . 62 69 THR N 0.034212347 0.011467036 . . 63 70 SER N 0.038019486 0.004995143 . . 64 71 ASP N 0.040820729 0.003745487 . . 65 72 ASP N 0.036122575 0.003154847 . . 66 73 ILE N 0.038104731 0.002354695 . . 67 74 ARG N 0.025805355 0.004311841 . . 68 75 SER N 0.03215619 0.015942976 . . 69 79 VAL N 0.041262554 0.003203284 . . 70 81 GLN N 0.029399808 0.007614614 . . 71 82 GLN N 0.033763298 0.001481233 . . 72 83 HIS N 0.032885074 0.005949415 . . 73 84 VAL N 0.045437349 0.0044396 . . 74 85 GLN N 0.01675045 0.002479917 . . 75 87 GLY N 0.043793681 0.00210607 . . 76 88 MET N 0.033545494 0.00519819 . . 77 89 THR N 0.0453974 0.002261621 . . 78 90 ILE N 0.038970932 0.005269955 . . 79 91 GLY N 0.040184271 0.001513321 . . 80 92 GLN N 0.040692427 0.004954382 . . 81 93 LEU N 0.035016182 0.00410019 . . 82 94 CYS N 0.042043076 0.002073633 . . 83 95 ASP N 0.04035263 0.00170818 . . 84 96 ALA N 0.038991122 0.003616996 . . 85 96 ALA N 0.037515025 0.006624629 . . 86 97 ALA N 0.043924833 0.003481767 . . 87 105 ALA N 0.036502126 0.008795952 . . 88 109 LEU N 0.04040253 0.002437309 . . 89 110 LEU N 0.048124595 0.002409274 . . 90 111 ALA N 0.042724405 0.001438254 . . 91 112 ASP N 0.043783282 0.001139931 . . 92 113 LEU N 0.04393264 0.00123642 . . 93 114 GLY N 0.048879572 0.001458406 . . 94 115 GLY N 0.050582824 0.00317806 . . 95 117 GLY N 0.057137139 0.003446368 . . 96 118 GLY N 0.049902696 0.001745493 . . 97 119 GLY N 0.033712096 0.00553722 . . 98 120 THR N 0.0405443 0.001354831 . . 99 121 ALA N 0.036227098 0.001036722 . . 100 122 ALA N 0.039289328 0.004385613 . . 101 123 PHE N 0.045304923 0.003328032 . . 102 124 THR N 0.03757704 0.001319946 . . 103 125 GLY N 0.039011359 0.00391335 . . 104 126 TYR N 0.041527864 0.002263191 . . 105 127 LEU N 0.042462497 0.002925437 . . 106 128 ARG N 0.040240194 0.001990074 . . 107 129 SER N 0.043633175 0.002229673 . . 108 130 LEU N 0.04205581 0.001885207 . . 109 131 GLY N 0.045666008 0.000890345 . . 110 132 ASP N 0.041018014 0.001578096 . . 111 133 THR N 0.045229241 0.001215998 . . 112 134 VAL N 0.041557944 0.001606891 . . 113 135 SER N 0.041433626 0.003598813 . . 114 136 ARG N 0.034705299 0.003067419 . . 115 137 LEU N 0.043745352 0.003917984 . . 116 138 ASP N 0.045075002 0.004082071 . . 117 139 ALA N 0.047073972 0.002617025 . . 118 140 GLU N 0.04490309 0.000940515 . . 119 143 GLU N 0.033606812 0.005776696 . . 120 144 LEU N 0.037760406 0.001895742 . . 121 145 ASN N 0.035527193 0.004783706 . . 122 146 ARG N 0.040259412 0.001384392 . . 123 150 GLY N 0.043605982 0.003391004 . . 124 151 ASP N 0.045313879 0.001970349 . . 125 152 GLU N 0.04033118 0.002207811 . . 126 153 ARG N 0.039570657 0.002447686 . . 127 154 ASP N 0.03741278 0.001099915 . . 128 155 THR N 0.040753947 0.002068723 . . 129 156 THR N 0.042589075 0.003541858 . . 130 157 THR N 0.042583735 0.001137969 . . 131 159 HIS N 0.045302612 0.002073861 . . 132 160 ALA N 0.047099831 0.000367583 . . 133 161 ILE N 0.040415599 0.001325403 . . 134 162 ALA N 0.038918736 0.001967431 . . 135 163 LEU N 0.044357094 0.003308808 . . 136 164 VAL N 0.043402246 0.002384541 . . 137 165 LEU N 0.044828704 0.001556965 . . 138 166 GLN N 0.040891479 0.002244612 . . 139 167 GLN N 0.043045693 0.00155952 . . 140 168 LEU N 0.041934866 0.001106918 . . 141 169 VAL N 0.043219795 0.00184853 . . 142 170 LEU N 0.04339956 0.002463652 . . 143 171 GLY N 0.055146356 0.003117238 . . 144 172 ASN N 0.04598133 0.002823923 . . 145 173 ALA N 0.039089814 0.001943005 . . 146 174 LEU N 0.041850577 0.002344387 . . 147 177 ASP N 0.045725941 0.000612741 . . 148 178 LYS N 0.051648268 0.002764709 . . 149 179 ARG N 0.045440692 0.001172391 . . 150 180 ALA N 0.044079574 0.001559707 . . 151 181 LEU N 0.045858765 0.001041233 . . 152 182 LEU N 0.044647632 0.002427845 . . 153 183 THR N 0.042504932 0.002042572 . . 154 184 ASP N 0.043675463 0.001102501 . . 155 185 TRP N 0.043936637 0.000754127 . . 156 186 MET N 0.04273274 0.002705964 . . 157 187 ALA N 0.037303941 0.001124104 . . 158 188 ARG N 0.042742833 0.001396625 . . 159 189 ASN N 0.045964634 0.001073589 . . 160 191 THR N 0.029829817 0.003451756 . . 161 192 GLY N 0.042278014 0.003002917 . . 162 193 ALA N 0.03711468 0.003982341 . . 163 194 LYS N 0.043199472 0.001038293 . . 164 195 ARG N 0.042675861 0.002708624 . . 165 196 ILE N 0.028640714 0.00650035 . . 166 197 ARG N 0.043042866 0.005675222 . . 167 198 ALA N 0.044238165 0.001805662 . . 168 199 GLY N 0.041264265 0.00226003 . . 169 200 PHE N 0.04242699 0.001525502 . . 170 202 ALA N 0.046469194 0.001473218 . . 171 203 ASP N 0.043230096 0.001047118 . . 172 204 TRP N 0.043180568 0.0013044 . . 173 205 LYS N 0.044884442 0.003000922 . . 174 206 VAL N 0.046748613 0.001873392 . . 175 207 ILE N 0.038960843 0.001737276 . . 176 208 ASP N 0.043111574 0.002287938 . . 177 209 LYS N 0.034615628 0.003612102 . . 178 213 GLY N 0.035257074 0.00604666 . . 179 215 TYR N 0.043950709 0.003815664 . . 180 216 GLY N 0.039799231 0.005789709 . . 181 217 ARG N 0.041294412 0.002417873 . . 182 218 ALA N 0.042915914 0.003045868 . . 183 219 ASN N 0.042417836 0.003781401 . . 184 220 ASP N 0.042792315 0.004937625 . . 185 221 ILE N 0.050235681 0.022714946 . . 186 222 ALA N 0.039227124 0.003955017 . . 187 223 VAL N 0.046447785 0.001391002 . . 188 224 VAL N 0.047005008 0.002583973 . . 189 225 TRP N 0.051084676 0.005919452 . . 190 226 SER N 0.048682105 0.002369457 . . 191 228 THR N 0.049727117 0.001313306 . . 192 229 GLY N 0.046603519 0.001403724 . . 193 230 VAL N 0.043905936 0.000783976 . . 194 232 TYR N 0.047248803 0.001890045 . . 195 233 VAL N 0.039528443 0.001222175 . . 196 234 VAL N 0.041164419 0.002927799 . . 197 235 ALA N 0.039566277 0.00140337 . . 198 236 VAL N 0.044799043 0.003174294 . . 199 237 MET N 0.042268291 0.00167787 . . 200 238 SER N 0.041020507 0.002375307 . . 201 239 ASP N 0.039893229 0.00481846 . . 202 240 ARG N 0.041751245 0.002774347 . . 203 241 ALA N 0.049727373 0.000890253 . . 204 242 GLY N 0.046840955 0.0019332 . . 205 243 GLY N 0.048335473 0.003011009 . . 206 244 GLY N 0.049531877 0.000633735 . . 207 245 TYR N 0.047063766 0.000819318 . . 208 246 ASP N 0.039014564 0.004950923 . . 209 247 ALA N 0.041977719 0.001490936 . . 210 248 GLU N 0.046095482 0.002781203 . . 211 250 ARG N 0.047323392 0.000838588 . . 212 251 GLU N 0.04490501 0.001159719 . . 213 252 ALA N 0.044418645 0.001703406 . . 214 253 LEU N 0.040486638 0.003124187 . . 215 254 LEU N 0.042344991 0.001770764 . . 216 255 ALA N 0.044305873 0.001204336 . . 217 256 GLU N 0.041901043 0.001265524 . . 218 257 ALA N 0.039718489 0.002418446 . . 219 258 ALA N 0.045435539 0.000599679 . . 220 259 THR N 0.043798224 0.002199823 . . 221 260 CYS N 0.044101951 0.000538911 . . 222 261 VAL N 0.044735984 0.002303786 . . 223 262 ALA N 0.053673905 0.001241932 . . 224 263 GLY N 0.049273501 0.001616686 . . 225 264 VAL N 0.042199062 0.001023853 . . 226 265 LEU N 0.05137302 0.00129386 . . 227 266 ALA N 0.080662156 0.000850052 . . stop_ save_ save_CPMG_AVI_850 _Saveframe_category T2_relaxation _Details 'Dispersion of 15N R2 in backbone amides.' loop_ _Software_label $TOPSPIN $FuDa stop_ loop_ _Sample_label $15N-BlaC_+_avi_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 850 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name BlaC _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 3 LEU N . . 0.185405 0.8485281 2 5 ASP N . . -0.31917 0.8485281 3 6 ARG N . . -0.32627 0.8485281 4 7 PHE N . . -0.22926 0.8485281 5 8 ALA N . . -0.29457 0.8485281 6 9 GLU N . . -0.28645 0.8485281 7 10 LEU N . . 0.07498 0.8877522 8 11 GLU N . . -0.16481 0.8485281 9 12 ARG N . . -0.67323 0.8485281 10 14 TYR N . . -0.43089 0.8485281 11 15 ASP N . . -0.059925 0.8485281 12 16 ALA N . . -0.53479 0.8485281 13 17 ARG N . . -0.50924 0.8485281 14 18 LEU N . . -0.69705 1.021513 15 19 GLY N . . -0.70957 0.936298 16 20 VAL N . . -0.129875 0.8485281 17 21 TYR N . . -0.331975 0.8485281 18 22 VAL N . . -0.5184 0.8485281 19 24 ALA N . . -0.09319 0.8485281 20 25 THR N . . -1.282615 0.8485281 21 26 GLY N . . -1.34045 0.8485281 22 27 THR N . . -0.652105 0.8485281 23 28 THR N . . -0.522125 0.8485281 24 29 ALA N . . -0.20541 0.8485281 25 30 ALA N . . -0.360665 0.8485281 26 31 ILE N . . -0.654645 0.8485281 27 32 GLU N . . -0.095425 0.8485281 28 33 TYR N . . -0.27408 0.8485281 29 34 ARG N . . 0.12195 0.8485281 30 35 ALA N . . -0.116375 0.8485281 31 36 ASP N . . -0.353025 0.8485281 32 37 GLU N . . -0.40088 0.9237013 33 38 ARG N . . -0.50889 0.8488915 34 39 PHE N . . 1.0361 0.8485281 35 40 ALA N . . 0.196385 0.8485281 36 41 PHE N . . -0.03921 2.951623 37 42 CYS N . . 1.307715 1.243807 38 45 PHE N . . 3.719165 1.125574 39 46 LYS N . . -0.817675 0.8485281 40 47 ALA N . . 4.0105 0.8485281 41 49 LEU N . . 0.059425 0.8485281 42 50 VAL N . . 0.613635 1.729656 43 51 ALA N . . -0.037845 0.8485281 44 53 VAL N . . 0.18254 0.8485281 45 54 LEU N . . -0.674275 0.8485281 46 55 HIS N . . -0.63929 0.8485281 47 56 GLN N . . 0.063005 0.8485281 48 57 ASN N . . 0.029805 0.8485281 49 59 LEU N . . -0.395205 1.553944 50 60 THR N . . -0.685465 0.8485281 51 61 HIS N . . -0.64694 0.8485281 52 62 LEU N . . -0.211545 0.8485281 53 63 ASP N . . -0.097745 0.8485281 54 64 LYS N . . 0.67194 0.8485281 55 65 LEU N . . 0.77224 0.8485281 56 66 ILE N . . 4.562445 0.9053436 57 67 THR N . . 0.26692 0.8485281 58 68 TYR N . . 1.46891 0.8485281 59 69 THR N . . 4.21691 1.959529 60 70 SER N . . 0.78523 0.9745942 61 71 ASP N . . 0.613525 0.8485281 62 72 ASP N . . 1.583275 0.8485281 63 73 ILE N . . 3.206505 3.028715 64 74 ARG N . . 10.16722 1.193538 65 75 SER N . . 0.464245 1.12645 66 79 VAL N . . 0.84936 1.258011 67 81 GLN N . . 11.61928 1.255941 68 82 GLN N . . 8.273095 1.442919 69 83 HIS N . . 2.919755 2.127408 70 84 VAL N . . 0.322665 1.006996 71 87 GLY N . . -0.09602 0.8485281 72 88 MET N . . 3.341005 0.9171782 73 89 THR N . . -0.502185 0.8485281 74 90 ILE N . . -1.734955 2.182755 75 91 GLY N . . 0.3276 0.8485281 76 92 GLN N . . -0.463705 0.8550533 77 93 LEU N . . -0.15229 1.003975 78 94 CYS N . . 0.46946 0.8485281 79 95 ASP N . . 2.073715 0.8485281 80 96 ALA N . . 0.351335 0.8485281 81 98 ILE N . . 6.90241 0.8485281 82 99 ARG N . . 7.97782 4.269258 83 105 ALA N . . 2.416025 0.8485281 84 109 LEU N . . 2.203365 0.8485281 85 110 LEU N . . 0.240275 0.8485281 86 111 ALA N . . -0.90524 1.013453 87 112 ASP N . . 0.25426 0.8485281 88 113 LEU N . . -0.32746 0.8485281 89 114 GLY N . . -2.44522 0.8485281 90 115 GLY N . . 0.1882 0.8485281 91 117 GLY N . . -0.51169 0.8485281 92 118 GLY N . . -0.74298 0.8485281 93 119 GLY N . . -0.465275 0.9912998 94 120 THR N . . -0.0782 0.8485281 95 121 ALA N . . -0.000375 0.8485281 96 122 ALA N . . -0.31626 0.8485281 97 123 PHE N . . 0.300975 0.8485281 98 124 THR N . . 0.360775 0.8485281 99 125 GLY N . . -0.89342 0.8485281 100 126 TYR N . . 0.18561 0.8485281 101 127 LEU N . . -0.353045 1.17447 102 128 ARG N . . -0.693025 1.438107 103 129 SER N . . 0.06595 0.8485281 104 130 LEU N . . -0.169825 0.8485281 105 131 GLY N . . -0.785675 0.8485281 106 132 ASP N . . -0.6004 0.8485281 107 133 THR N . . -0.967505 0.8485281 108 134 VAL N . . 0.69908 0.8485281 109 135 SER N . . 0.463105 0.8485281 110 136 ARG N . . 2.121595 0.8485281 111 137 LEU N . . 0.864375 0.8485281 112 138 ASP N . . -0.02618 1.177735 113 139 ALA N . . 4.301335 0.8485281 114 140 GLU N . . 0.72413 0.8485281 115 143 GLU N . . 4.717165 0.894212 116 144 LEU N . . 6.34477 0.898295 117 145 ASN N . . 1.450715 1.504342 118 146 ARG N . . -0.040715 0.8485281 119 150 GLY N . . -0.25382 0.8485281 120 151 ASP N . . 0.164425 0.8485281 121 152 GLU N . . 2.30201 0.8485281 122 153 ARG N . . -0.130935 0.8485281 123 154 ASP N . . 4.57246 2.535833 124 155 THR N . . 0.0265 0.8485281 125 156 THR N . . 0.669 0.8485281 126 157 THR N . . -0.540215 0.8485281 127 159 HIS N . . -0.897975 0.8485281 128 161 ILE N . . -0.50015 0.8485281 129 162 ALA N . . -0.44892 0.8485281 130 163 LEU N . . -0.38763 0.8485281 131 164 VAL N . . -0.4759 1.041685 132 165 LEU N . . -0.675425 0.8485281 133 166 GLN N . . -0.8779 0.8485281 134 167 GLN N . . -0.288945 0.8485281 135 168 LEU N . . -1.42075 0.8485281 136 169 VAL N . . -1.233285 0.8485281 137 170 LEU N . . 0.002965 0.8485281 138 171 GLY N . . -0.541615 0.8485281 139 172 ASN N . . -0.973045 0.8485281 140 173 ALA N . . -0.43898 0.8485281 141 174 LEU N . . -0.36424 0.8485281 142 177 ASP N . . -0.30181 0.8485281 143 178 LYS N . . -0.36299 0.8485281 144 179 ARG N . . -0.121485 0.8485281 145 180 ALA N . . 0.154455 0.8485281 146 181 LEU N . . -0.083295 0.8485281 147 182 LEU N . . -0.62425 0.8485281 148 183 THR N . . -0.28684 0.8485281 149 184 ASP N . . -0.191495 0.8485281 150 185 TRP N . . 0.33008 0.8485281 151 186 MET N . . -0.005945 0.8485281 152 187 ALA N . . 1.730795 1.081338 153 188 ARG N . . -0.46601 0.8485281 154 189 ASN N . . 0.153235 0.8485281 155 190 THR N . . 2.215645 4.976021 156 191 THR N . . 5.54691 0.8923115 157 192 GLY N . . -0.102955 0.8485281 158 193 ALA N . . 0.475685 0.8485281 159 195 ARG N . . 1.16036 0.8485281 160 196 ILE N . . 0.70251 1.179016 161 197 ARG N . . -1.24881 0.8485281 162 198 ALA N . . -0.424105 0.8485281 163 199 GLY N . . -1.008935 0.8671822 164 200 PHE N . . 0.81297 0.8485281 165 202 ALA N . . -0.100685 0.8485281 166 203 ASP N . . -0.447195 0.8485281 167 204 TRP N . . 0.18199 0.8485281 168 205 LYS N . . -1.25205 0.8485281 169 206 VAL N . . -0.072835 0.8485281 170 207 ILE N . . 0.518035 0.8485281 171 209 LYS N . . 4.761935 0.8931241 172 213 GLY N . . 15.61984 0.9268182 173 215 TYR N . . 1.554225 0.8485281 174 216 GLY N . . -0.245185 0.8485281 175 217 ARG N . . 0.159845 0.8485281 176 219 ASN N . . -0.02811 0.8485281 177 220 ASP N . . 1.476315 0.8485281 178 221 ILE N . . 0.061355 1.178549 179 222 ALA N . . 3.37097 0.8485281 180 223 VAL N . . -0.65551 0.8485281 181 224 VAL N . . -0.18503 4.88643 182 225 TRP N . . -0.063905 0.8485281 183 226 SER N . . 0.09227 0.8485281 184 228 THR N . . -1.56098 0.8485281 185 229 GLY N . . -0.76417 0.8485281 186 230 VAL N . . -0.213125 0.8485281 187 232 TYR N . . -0.276295 0.8485281 188 233 VAL N . . 0.099015 0.8485281 189 234 VAL N . . -0.278625 0.8485281 190 235 ALA N . . -0.748885 0.8485281 191 236 VAL N . . -0.19917 0.8485281 192 237 MET N . . 0.44296 0.8485281 193 238 SER N . . -0.83938 0.8485281 194 239 ASP N . . 1.028455 0.8485281 195 240 ARG N . . 0.262465 0.8816732 196 241 ALA N . . 0.047985 0.8485281 197 242 GLY N . . -0.38884 0.8485281 198 243 GLY N . . -0.47633 0.8485281 199 244 GLY N . . -0.66505 0.8485281 200 245 TYR N . . 1.93715 0.8485281 201 247 ALA N . . 0.06205 0.8485281 202 248 GLU N . . 2.19868 0.8485281 203 250 ARG N . . 0.235635 0.8485281 204 251 GLU N . . -0.23829 0.8485281 205 252 ALA N . . 0.33039 0.8485281 206 253 LEU N . . -0.54551 0.8485281 207 254 LEU N . . -0.27538 0.8485281 208 255 ALA N . . 0.57989 0.8485281 209 256 GLU N . . 0.2631 0.8485281 210 257 ALA N . . -0.14546 0.8485281 211 258 ALA N . . -0.327765 0.8485281 212 259 THR N . . -0.104425 0.8485281 213 260 CYS N . . -0.724515 0.8485281 214 261 VAL N . . 0.075605 0.8485281 215 262 ALA N . . -0.363195 0.8485281 216 263 GLY N . . -1.143575 0.8485281 217 264 VAL N . . -0.1132 0.8485281 218 265 LEU N . . 0.124555 0.8485281 219 266 ALA N . . 0.4295095 0.8485281 stop_ save_ save_NOE_AVI_850 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $TOPSPIN $FuDa stop_ loop_ _Experiment_label 'Pseudo-3D NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 850 _Mol_system_component_name BlaC _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 LEU 0.64240562 0.006757868 4 ALA 0.784333947 0.005496977 5 ASP 0.838241735 0.00934394 6 ARG 0.863474376 0.012324353 7 PHE 0.831874083 0.012121535 8 ALA 0.902426613 0.011974915 9 GLU 0.849475648 0.009604154 10 LEU 0.835925815 0.0131586 11 GLU 0.854172912 0.013382685 12 ARG 0.932862738 0.016277463 13 ARG 0.866003108 0.01222693 14 TYR 0.872120219 0.015460874 15 ASP 0.859067243 0.016085718 16 ALA 0.856759337 0.015065482 17 ARG 0.836067004 0.029702569 18 LEU 0.845514466 0.035348255 19 GLY 0.966007193 0.024335747 20 VAL 0.851419169 0.022459435 21 TYR 0.864881928 0.019633487 22 VAL 0.830585313 0.022046564 24 ALA 0.849632906 0.012874031 25 THR 0.811426571 0.015017222 26 GLY 0.704270239 0.017619328 27 THR 0.669756308 0.011268016 28 THR 0.822203125 0.013000503 29 ALA 0.811594039 0.010732689 30 ALA 0.863529037 0.010330959 31 ILE 0.822301639 0.026048048 32 GLU 0.896970278 0.014007888 33 TYR 0.892992158 0.014561493 34 ARG 0.866998186 0.014294327 35 ALA 0.902168348 0.01115128 36 ASP 0.843679852 0.009951119 37 GLU 0.90053806 0.013294651 38 ARG 0.892139956 0.015303202 39 PHE 0.837040381 0.023634115 40 ALA 0.925751455 0.034159686 41 PHE 0.851630191 0.053741988 42 CYS 0.818714449 0.050809407 45 PHE 0.854677955 0.10293001 46 LYS 0.955491815 0.059982477 47 ALA 0.889641049 0.030578291 49 LEU 0.891167783 0.028021466 50 VAL 0.790680351 0.051796342 51 ALA 0.940333772 0.014972542 52 ALA 0.852771078 0.015534737 53 VAL 0.886845243 0.022637879 54 LEU 0.893071035 0.020014746 55 HIS 0.836515734 0.023778679 56 GLN 0.875794204 0.01739185 57 ASN 0.787451823 0.012128003 59 LEU 0.835907818 0.033133531 60 THR 0.784379465 0.011093046 61 HIS 0.890803172 0.017407189 62 LEU 0.921671949 0.016763069 63 ASP 0.894846296 0.013505132 64 LYS 0.874058287 0.013645403 65 LEU 0.789411163 0.017247047 66 ILE 0.812119296 0.034594424 67 THR 0.867749333 0.011701735 68 TYR 0.83322296 0.020627491 69 THR 0.615753549 0.09384895 70 SER 0.857554569 0.033264058 71 ASP 0.848612638 0.018773047 72 ASP 0.803651677 0.017941713 73 ILE 0.868495487 0.036567917 74 ARG 0.770703036 0.038346131 75 SER 0.747947668 0.075097248 79 VAL 0.766017411 0.048441107 81 GLN 0.68540174 0.077078459 82 GLN 0.888735599 0.039401296 83 HIS 0.835579288 0.071726345 84 VAL 0.861731942 0.026831489 85 GLN 0.866318695 0.047610825 86 THR 0.725968356 0.089272865 87 GLY 0.858902239 0.01710268 88 MET 0.875889467 0.029996724 89 THR 0.908068292 0.019772451 90 ILE 0.889674114 0.022869082 91 GLY 0.847256001 0.024756064 92 GLN 0.869093801 0.020510196 93 LEU 0.856107799 0.035422268 94 CYS 0.857168471 0.018127658 95 ASP 0.943266439 0.028350905 96 ALA 0.884306704 0.030749314 96 ALA 0.795566495 0.04160575 97 ALA 0.897163632 0.029114026 105 ALA 0.887573094 0.04607859 109 LEU 0.86735958 0.035311711 110 LEU 0.916671272 0.032991234 111 ALA 0.920769857 0.022970024 112 ASP 0.872346504 0.02070893 113 LEU 0.846621171 0.017291514 114 GLY 0.841371835 0.020952821 115 GLY 0.796205983 0.016440038 117 GLY 0.748682876 0.019287575 118 GLY 0.760874403 0.013376975 119 GLY 0.741660579 0.046639317 120 THR 0.825823618 0.021868488 121 ALA 0.887213182 0.016525195 122 ALA 0.88084842 0.018894346 123 PHE 0.853457344 0.013726469 124 THR 0.872153314 0.022486503 125 GLY 0.819458649 0.021843931 126 TYR 0.963757745 0.01773953 127 LEU 0.909753999 0.021442737 128 ARG 0.897750876 0.016413032 129 SER 0.896961711 0.016050635 130 LEU 0.922687313 0.016712814 131 GLY 0.905207313 0.014913553 132 ASP 0.906119749 0.016143027 133 THR 0.822502884 0.015935792 134 VAL 0.874233546 0.020698694 135 SER 0.958898511 0.026577672 136 ARG 0.964059504 0.033720195 137 LEU 0.830520269 0.023595147 138 ASP 0.773644323 0.029277226 139 ALA 0.959623762 0.035247669 140 GLU 0.878182033 0.023265056 143 GLU 0.884056191 0.050331699 144 LEU 0.882256635 0.023641371 145 ASN 0.928110453 0.04251217 146 ARG 0.87528889 0.030989434 150 GLY 0.874513526 0.022939024 151 ASP 0.788873392 0.020567133 152 GLU 0.81717719 0.018911531 153 ARG 0.818393992 0.020092277 154 ASP 0.981697211 0.025203175 155 THR 0.795192662 0.019962971 156 THR 0.833314227 0.026324575 157 THR 0.883039192 0.015229351 159 HIS 0.909209839 0.025117396 160 ALA 0.80097376 0.006553979 161 ILE 0.844459808 0.017430433 162 ALA 0.839853205 0.014267885 163 LEU 0.837648613 0.015077696 164 VAL 0.997267364 0.025925199 165 LEU 0.86009898 0.019018135 166 GLN 0.857111961 0.017793418 167 GLN 0.855344475 0.017267063 168 LEU 0.953247807 0.020834198 169 VAL 0.892929008 0.018032151 170 LEU 0.891418802 0.016703132 171 GLY 0.77850387 0.017399253 172 ASN 0.782645978 0.019639686 173 ALA 0.933303729 0.01458206 174 LEU 0.926160835 0.022622273 177 ASP 0.846814936 0.010775017 178 LYS 0.851268621 0.015765696 179 ARG 0.836845978 0.017729288 180 ALA 0.842192068 0.011508744 181 LEU 0.898215933 0.013942918 182 LEU 0.902356214 0.018250252 183 THR 0.870720175 0.017561868 184 ASP 0.936013082 0.018097294 185 TRP 0.835406497 0.01149386 186 MET 0.949830427 0.024459776 187 ALA 0.908658771 0.023207177 188 ARG 0.816583387 0.014589118 189 ASN 0.901500456 0.01637185 191 THR 0.847280147 0.045990805 192 GLY 0.791860293 0.025291619 193 ALA 0.842530952 0.032017509 194 LYS 0.89550672 0.012192294 195 ARG 0.844473718 0.02563764 196 ILE 0.787759302 0.077770488 197 ARG 0.752508411 0.036264787 198 ALA 0.931242497 0.014729918 199 GLY 0.883921527 0.019988225 200 PHE 0.844767405 0.014086086 202 ALA 0.863606913 0.011922793 203 ASP 0.822098843 0.010926153 204 TRP 0.870704273 0.012483976 205 LYS 0.830732409 0.014329823 206 VAL 0.821208089 0.016118054 207 ILE 0.862359743 0.025894096 208 ASP 0.852468553 0.012474702 209 LYS 0.968345012 0.085297255 213 GLY 0.78232113 0.066449872 215 TYR 0.89856594 0.040956895 216 GLY 0.865536782 0.041752919 217 ARG 0.908899381 0.024437091 218 ALA 0.934913539 0.013925688 219 ASN 0.843809982 0.055373942 220 ASP 0.740082706 0.030875488 221 ILE 0.870131198 0.059076818 222 ALA 0.848370702 0.026503842 223 VAL 0.938314483 0.011689644 224 VAL 0.885230049 0.015255886 225 TRP 0.836530773 0.022105313 226 SER 0.90319386 0.019087987 228 THR 0.777850632 0.014190216 229 GLY 0.853860792 0.014067505 230 VAL 0.872291329 0.01594127 232 TYR 0.8388328 0.020446078 233 VAL 0.927066202 0.024241167 234 VAL 0.886486027 0.017359665 235 ALA 0.856289014 0.019706557 236 VAL 0.883543999 0.022332295 237 MET 0.906151783 0.026912278 238 SER 0.973338017 0.023098012 239 ASP 0.947538365 0.030362032 240 ARG 0.962709459 0.030668134 241 ALA 0.79379088 0.008818614 242 GLY 0.74568628 0.01420858 243 GLY 0.811868234 0.014678633 244 GLY 0.838527556 0.013028232 245 TYR 0.793249813 0.018946376 246 ASP 0.749470861 0.060146775 247 ALA 0.866740166 0.01529918 248 GLU 0.850494108 0.018906392 250 ARG 0.783391723 0.011721926 251 GLU 0.847761913 0.022904235 252 ALA 0.871867195 0.012585938 253 LEU 0.869817258 0.021346675 254 LEU 0.877816249 0.019141009 255 ALA 0.933843274 0.016083482 256 GLU 0.869430241 0.016295449 257 ALA 0.900297212 0.015774637 258 ALA 0.861815889 0.011801147 259 THR 0.905224749 0.012553618 260 CYS 0.778672263 0.012317936 261 VAL 0.872837167 0.014499301 262 ALA 0.807980352 0.009436097 263 GLY 0.857151357 0.011419438 264 VAL 0.828351307 0.013983734 265 LEU 0.805880253 0.013495173 266 ALA 0.727667383 0.00532039 stop_ save_ save_order_parameter_list_AVI _Saveframe_category S2_parameters _Details 'Obtained from Lipari-Szabo analysis of T1, T2 and NOE data on one magnetic field.' loop_ _Software_label $TOPSPIN $FuDa stop_ loop_ _Sample_label $15N-BlaC_+_avi $15N-BlaC_+_avi $15N-BlaC_+_avi stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name BlaC _Tau_e_value_units s _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 3 LEU N TM2 0.708 0.0330 6.54e-10 6.01e-11 . . . . . . . . . . 4 ALA N TM2 0.864 0.0387 2.35e-11 1.04e-11 . . . . . . . . . . 5 ASP N TM2 0.893 0.0400 1.80e-11 1.15e-11 . . . . . . . . . . 6 ARG N TM2 0.846 0.0380 8.86e-12 6.28e-12 . . . . . . . . . . 7 PHE N TM2 0.857 0.0384 1.41e-11 7.60e-12 . . . . . . . . . . 8 ALA N TM1 0.978 0.0437 . . . . . . . . . . . . 9 GLU N TM2 0.911 0.0408 1.98e-11 1.49e-11 . . . . . . . . . . 10 LEU N TM2 0.910 0.0309 7.18e-10 2.40e-10 . . . . . . . . . . 11 GLU N TM2 0.932 0.0417 2.40e-11 2.21e-11 . . . . . . . . . . 12 ARG N TM1 0.947 0.0423 . . . . . . . . . . . . 13 ARG N TM2 0.881 0.0395 1.16e-11 9.08e-12 . . . . . . . . . . 14 TYR N TM1 0.926 0.0414 . . . . . . . . . . . . 15 ASP N TM2 0.983 0.0360 1.08e-10 6.22e-10 . . . . . . . . . . 16 ALA N TM2 0.913 0.0409 1.73e-11 1.43e-11 . . . . . . . . . . 17 ARG N TM2 0.926 0.0414 2.72e-11 2.20e-11 . . . . . . . . . . 18 LEU N TM2 0.970 0.0424 6.34e-11 1.31e-10 . . . . . . . . . . 19 GLY N TM1 0.882 0.0394 . . . . . . . . . . . . 20 VAL N TM2 0.939 0.0420 2.69e-11 2.63e-11 . . . . . . . . . . 21 TYR N TM1 0.950 0.0425 . . . . . . . . . . . . 22 VAL N TM2 0.952 0.0424 4.58e-11 5.49e-11 . . . . . . . . . . 24 ALA N TM2 0.934 0.0418 2.65e-11 2.43e-11 . . . . . . . . . . 25 THR N TM2 0.908 0.0406 2.79e-11 1.77e-11 . . . . . . . . . . 26 GLY N TM2 0.839 0.0375 3.04e-11 1.04e-11 . . . . . . . . . . 27 THR N TM2 0.856 0.0341 4.46e-10 1.01e-10 . . . . . . . . . . 28 THR N TM2 0.908 0.0406 2.56e-11 1.67e-11 . . . . . . . . . . 29 ALA N TM2 0.863 0.0386 1.79e-11 8.78e-12 . . . . . . . . . . 30 ALA N TM2 0.914 0.0410 1.69e-11 1.45e-11 . . . . . . . . . . 31 ILE N TM2 0.940 0.0420 3.83e-11 3.59e-11 . . . . . . . . . . 32 GLU N TM1 0.952 0.0426 . . . . . . . . . . . . 33 TYR N TM1 0.936 0.0419 . . . . . . . . . . . . 34 ARG N TM2 0.987 0.0371 1.05e-10 7.48e-10 . . . . . . . . . . 35 ALA N TM2 0.996 0.0420 8.22e-11 1.65e-09 . . . . . . . . . . 36 ASP N TM2 0.911 0.0408 1.94e-11 1.47e-11 . . . . . . . . . . 37 GLU N TM1 0.916 0.0410 . . . . . . . . . . . . 38 ARG N TM1 0.895 0.0400 . . . . . . . . . . . . 39 PHE N TM2 0.879 0.0393 1.58e-11 9.58e-12 . . . . . . . . . . 40 ALA N TM1 0.960 0.0430 . . . . . . . . . . . . 41 PHE N TM2 0.851 0.0346 1.25e-09 4.26e-10 . . . . . . . . . . 42 CYS N TM2 0.934 0.0342 5.80e-10 2.96e-10 . . . . . . . . . . 45 PHE N TM2 0.954 0.0348 1.02e-09 8.25e-10 . . . . . . . . . . 46 LYS N TM2 0.927 0.0971 3.99e-09 1.16e-08 . . . . . . . . . . 47 ALA N TM2 0.994 0.0150 1.52e-10 3.57e-09 . . . . . . . . . . 49 LEU N TM1 0.963 0.0431 . . . . . . . . . . . . 50 VAL N TM2 0.958 0.0375 9.77e-11 2.03e-10 . . . . . . . . . . 51 ALA N TM1 0.960 0.0429 . . . . . . . . . . . . 52 ALA N TM2 0.923 0.0413 2.25e-11 1.89e-11 . . . . . . . . . . 53 VAL N TM1 0.960 0.0429 . . . . . . . . . . . . 54 LEU N TM1 0.920 0.0412 . . . . . . . . . . . . 55 HIS N TM2 0.974 0.0325 1.18e-10 5.01e-10 . . . . . . . . . . 56 GLN N TM1 0.907 0.0406 . . . . . . . . . . . . 57 ASN N TM2 0.950 0.0405 7.65e-11 1.06e-10 . . . . . . . . . . 59 LEU N TM2 0.976 0.0294 1.24e-10 5.90e-10 . . . . . . . . . . 60 THR N TM2 0.783 0.0352 1.30e-11 4.49e-12 . . . . . . . . . . 61 HIS N TM2 0.993 0.0306 2.09e-10 3.37e-09 . . . . . . . . . . 62 LEU N TM1 0.945 0.0423 . . . . . . . . . . . . 63 ASP N TM1 0.905 0.0405 . . . . . . . . . . . . 64 LYS N TM3 0.929 0.0929 . . . . . . . . . . . . 65 LEU N TM2 0.962 0.0308 1.19e-10 3.38e-10 . . . . . . . . . . 66 ILE N TM3 0.872 0.0872 . . . . . . . . . . . . 67 THR N TM1 0.904 0.0404 . . . . . . . . . . . . 68 TYR N TM2 0.957 0.0422 5.68e-11 8.04e-11 . . . . . . . . . . 69 THR N TM2 0.914 0.0109 1.58e-10 2.67e-10 . . . . . . . . . . 70 SER N TM2 0.984 0.0203 1.40e-10 1.15e-09 . . . . . . . . . . 71 ASP N TM2 0.948 0.0321 6.59e-10 3.98e-10 . . . . . . . . . . 72 ASP N TM2 0.970 0.0118 1.60e-10 7.63e-10 . . . . . . . . . . 73 ILE N TM2 0.987 0.0186 1.78e-10 1.82e-09 . . . . . . . . . . 74 ARG N TM3 0.978 0.0978 . . . . . . . . . . . . 75 SER N TM2 0.954 0.0467 2.14e-10 6.58e-10 . . . . . . . . . . 79 VAL N TM2 0.913 0.0367 5.06e-10 2.07e-10 . . . . . . . . . . 81 GLN N TM2 0.938 0.0104 1.52e-10 3.41e-10 . . . . . . . . . . 82 GLN N TM3 0.970 0.0970 . . . . . . . . . . . . 83 HIS N TM3 0.936 0.0936 . . . . . . . . . . . . 84 VAL N TM2 0.912 0.0408 1.70e-11 1.41e-11 . . . . . . . . . . 87 GLY N TM2 0.935 0.0418 2.42e-11 2.34e-11 . . . . . . . . . . 89 THR N TM1 0.901 0.0403 . . . . . . . . . . . . 90 ILE N TM2 0.994 0.0130 1.62e-10 3.59e-09 . . . . . . . . . . 91 GLY N TM2 0.977 0.0366 1.06e-10 4.39e-10 . . . . . . . . . . 92 GLN N TM1 0.966 0.0433 . . . . . . . . . . . . 93 LEU N TM2 0.987 0.0129 1.57e-10 1.72e-09 . . . . . . . . . . 94 CYS N TM2 0.964 0.0428 4.77e-11 7.74e-11 . . . . . . . . . . 95 ASP N TM1 0.976 0.0437 . . . . . . . . . . . . 96 ALA N TM1 0.996 0.0447 . . . . . . . . . . . . 96 ALA N TM2 0.991 0.0324 1.19e-10 1.40e-09 . . . . . . . . . . 97 ALA N TM2 0.942 0.0308 1.10e-09 7.60e-10 . . . . . . . . . . 105 ALA N TM2 0.979 0.0321 1.59e-09 4.46e-09 . . . . . . . . . . 109 LEU N TM2 0.963 0.0318 6.46e-10 5.70e-10 . . . . . . . . . . 110 LEU N TM1 0.866 0.0389 . . . . . . . . . . . . 111 ALA N TM1 0.953 0.0426 . . . . . . . . . . . . 112 ASP N TM1 0.942 0.0422 . . . . . . . . . . . . 113 LEU N TM2 0.917 0.0410 2.16e-11 1.67e-11 . . . . . . . . . . 114 GLY N TM2 0.853 0.0383 1.28e-11 7.31e-12 . . . . . . . . . . 115 GLY N TM2 0.840 0.0316 7.56e-10 1.45e-10 . . . . . . . . . . 117 GLY N TM2 0.739 0.0334 1.31e-11 3.62e-12 . . . . . . . . . . 118 GLY N TM2 0.825 0.0325 7.12e-10 1.20e-10 . . . . . . . . . . 119 GLY N TM2 0.952 0.0304 1.89e-10 5.81e-10 . . . . . . . . . . 120 THR N TM2 0.972 0.0262 1.30e-10 5.70e-10 . . . . . . . . . . 121 ALA N TM2 0.995 0.0130 1.63e-10 4.52e-09 . . . . . . . . . . 122 ALA N TM2 0.989 0.0350 1.13e-10 1.07e-09 . . . . . . . . . . 123 PHE N TM2 0.929 0.0310 7.07e-10 3.08e-10 . . . . . . . . . . 124 THR N TM2 0.989 0.0168 1.47e-10 1.76e-09 . . . . . . . . . . 125 GLY N TM2 0.972 0.0225 1.35e-10 6.13e-10 . . . . . . . . . . 126 TYR N TM1 0.979 0.0439 . . . . . . . . . . . . 127 LEU N TM1 0.958 0.0429 . . . . . . . . . . . . 128 ARG N TM1 0.996 0.0445 . . . . . . . . . . . . 129 SER N TM1 0.936 0.0419 . . . . . . . . . . . . 130 LEU N TM1 0.963 0.0431 . . . . . . . . . . . . 131 GLY N TM1 0.907 0.0407 . . . . . . . . . . . . 132 ASP N TM1 0.973 0.0435 . . . . . . . . . . . . 133 THR N TM2 0.884 0.0395 1.91e-11 1.08e-11 . . . . . . . . . . 134 VAL N TM1 0.977 0.0437 . . . . . . . . . . . . 135 SER N TM1 0.990 0.0443 . . . . . . . . . . . . 137 LEU N TM2 0.927 0.0414 3.06e-11 2.42e-11 . . . . . . . . . . 138 ASP N TM2 0.896 0.0400 3.38e-11 1.81e-11 . . . . . . . . . . 139 ALA N TM1 0.849 0.0380 . . . . . . . . . . . . 140 GLU N TM1 0.906 0.0405 . . . . . . . . . . . . 143 GLU N TM2 0.998 0.0152 1.71e-10 1.29e-08 . . . . . . . . . . 144 LEU N TM2 0.992 0.0133 1.64e-10 2.96e-09 . . . . . . . . . . 145 ASN N TM2 0.995 0.0452 2.51e-09 6.16e-08 . . . . . . . . . . 146 ARG N TM2 0.987 0.0130 1.57e-10 1.75e-09 . . . . . . . . . . 150 GLY N TM1 0.936 0.0419 . . . . . . . . . . . . 151 ASP N TM2 0.903 0.0403 3.34e-11 1.95e-11 . . . . . . . . . . 152 GLU N TM2 0.970 0.0120 1.59e-10 7.51e-10 . . . . . . . . . . 153 ARG N TM2 0.971 0.0139 1.66e-10 8.18e-10 . . . . . . . . . . 154 ASP N TM3 0.884 0.0884 . . . . . . . . . . . . 155 THR N TM2 0.963 0.0160 1.45e-10 5.45e-10 . . . . . . . . . . 156 THR N TM2 0.943 0.0420 3.86e-11 3.83e-11 . . . . . . . . . . 157 THR N TM1 0.944 0.0422 . . . . . . . . . . . . 159 HIS N TM1 0.904 0.0404 . . . . . . . . . . . . 160 ALA N TM2 0.876 0.0393 2.28e-11 1.13e-11 . . . . . . . . . . 161 ILE N TM2 0.976 0.0352 1.11e-10 4.64e-10 . . . . . . . . . . 162 ALA N TM2 0.978 0.0241 1.87e-10 1.08e-09 . . . . . . . . . . 163 LEU N TM2 0.918 0.0411 2.47e-11 1.85e-11 . . . . . . . . . . 164 VAL N TM1 0.933 0.0418 . . . . . . . . . . . . 165 LEU N TM2 0.914 0.0409 1.76e-11 1.47e-11 . . . . . . . . . . 166 GLN N TM2 0.974 0.0421 7.05e-11 1.82e-10 . . . . . . . . . . 167 GLN N TM2 0.942 0.0421 2.90e-11 2.98e-11 . . . . . . . . . . 168 LEU N TM1 0.959 0.0429 . . . . . . . . . . . . 169 VAL N TM1 0.942 0.0421 . . . . . . . . . . . . 170 LEU N TM1 0.943 0.0422 . . . . . . . . . . . . 171 GLY N TM2 0.749 0.0336 1.12e-11 3.60e-12 . . . . . . . . . . 172 ASN N TM2 0.860 0.0385 2.17e-11 9.42e-12 . . . . . . . . . . 173 ALA N TM3 0.981 0.0981 . . . . . . . . . . . . 174 LEU N TM1 0.963 0.0431 . . . . . . . . . . . . 177 ASP N TM2 0.921 0.0309 7.01e-10 2.73e-10 . . . . . . . . . . 178 LYS N TM2 0.805 0.0361 7.97e-12 4.74e-12 . . . . . . . . . . 179 ARG N TM2 0.924 0.0316 6.46e-10 2.65e-10 . . . . . . . . . . 180 ALA N TM2 0.940 0.0320 5.94e-10 3.16e-10 . . . . . . . . . . 181 LEU N TM1 0.892 0.0399 . . . . . . . . . . . . 182 LEU N TM1 0.916 0.0410 . . . . . . . . . . . . 183 THR N TM1 0.952 0.0426 . . . . . . . . . . . . 184 ASP N TM1 0.942 0.0422 . . . . . . . . . . . . 185 TRP N TM2 0.921 0.0412 2.66e-11 2.03e-11 . . . . . . . . . . 186 MET N TM1 0.951 0.0425 . . . . . . . . . . . . 187 ALA N TM2 1.00 0.0416 2.49e-09 2.08e-05 . . . . . . . . . . 188 ARG N TM2 0.932 0.0415 3.76e-11 3.11e-11 . . . . . . . . . . 189 ASN N TM1 0.897 0.0402 . . . . . . . . . . . . 191 THR N TM2 0.989 0.0226 1.79e-10 2.65e-09 . . . . . . . . . . 192 GLY N TM2 0.945 0.0355 3.57e-10 2.97e-10 . . . . . . . . . . 193 ALA N TM2 0.981 0.0297 1.98e-10 1.28e-09 . . . . . . . . . . 194 LYS N TM1 0.911 0.0408 . . . . . . . . . . . . 195 ARG N TM2 0.924 0.0414 2.34e-11 1.93e-11 . . . . . . . . . . 196 ILE N TM3 0.967 0.0967 . . . . . . . . . . . . 197 ARG N TM2 0.900 0.0401 3.96e-11 2.20e-11 . . . . . . . . . . 198 ALA N TM1 0.915 0.0410 . . . . . . . . . . . . 199 GLY N TM1 0.943 0.0422 . . . . . . . . . . . . 200 PHE N TM2 0.922 0.0413 2.20e-11 1.80e-11 . . . . . . . . . . 202 ALA N TM2 0.873 0.0391 1.06e-11 8.10e-12 . . . . . . . . . . 203 ASP N TM2 0.918 0.0410 2.85e-11 2.03e-11 . . . . . . . . . . 204 TRP N TM1 0.929 0.0416 . . . . . . . . . . . . 205 LYS N TM2 0.893 0.0400 1.94e-11 1.21e-11 . . . . . . . . . . 206 VAL N TM2 0.862 0.0386 1.62e-11 8.32e-12 . . . . . . . . . . 207 ILE N TM2 0.984 0.0297 1.25e-10 9.25e-10 . . . . . . . . . . 208 ASP N TM2 0.948 0.0423 3.41e-11 3.79e-11 . . . . . . . . . . 209 LYS N TM3 0.864 0.0864 . . . . . . . . . . . . 213 GLY N TM2 0.965 0.0176 1.73e-10 7.07e-10 . . . . . . . . . . 215 TYR N TM1 0.915 0.0409 . . . . . . . . . . . . 216 GLY N TM2 0.983 0.0303 2.11e-10 1.31e-09 . . . . . . . . . . 217 ARG N TM1 0.975 0.0436 . . . . . . . . . . . . 218 ALA N TM1 0.936 0.0419 . . . . . . . . . . . . 219 ASN N TM2 0.936 0.0418 2.97e-11 2.73e-11 . . . . . . . . . . 220 ASP N TM2 0.921 0.0357 3.64e-10 2.00e-10 . . . . . . . . . . 221 ILE N TM2 0.859 0.0307 9.55e-10 2.47e-10 . . . . . . . . . . 222 ALA N TM2 0.979 0.0379 1.01e-10 4.19e-10 . . . . . . . . . . 223 VAL N TM1 0.879 0.0393 . . . . . . . . . . . . 224 VAL N TM1 0.877 0.0393 . . . . . . . . . . . . 225 TRP N TM2 0.809 0.0363 9.68e-12 4.98e-12 . . . . . . . . . . 226 SER N TM1 0.846 0.0379 . . . . . . . . . . . . 228 THR N TM2 0.831 0.0373 1.88e-11 7.15e-12 . . . . . . . . . . 229 GLY N TM2 0.878 0.0394 1.31e-11 8.97e-12 . . . . . . . . . . 230 VAL N TM1 0.929 0.0416 . . . . . . . . . . . . 232 TYR N TM2 0.865 0.0388 1.40e-11 8.19e-12 . . . . . . . . . . 233 VAL N TM3 0.934 0.0934 . . . . . . . . . . . . 234 VAL N TM1 0.961 0.0430 . . . . . . . . . . . . 235 ALA N TM2 0.982 0.0264 1.31e-10 9.12e-10 . . . . . . . . . . 236 VAL N TM1 0.894 0.0400 . . . . . . . . . . . . 237 MET N TM1 0.940 0.0420 . . . . . . . . . . . . 238 SER N TM1 0.960 0.0430 . . . . . . . . . . . . 239 ASP N TM1 0.967 0.0433 . . . . . . . . . . . . 240 ARG N TM1 0.925 0.0415 . . . . . . . . . . . . 241 ALA N TM2 0.836 0.0375 1.73e-11 7.11e-12 . . . . . . . . . . 242 GLY N TM2 0.889 0.0331 4.94e-10 1.43e-10 . . . . . . . . . . 243 GLY N TM2 0.876 0.0308 7.11e-10 1.68e-10 . . . . . . . . . . 244 GLY N TM2 0.866 0.0309 8.26e-10 1.98e-10 . . . . . . . . . . 245 TYR N TM2 0.890 0.0314 6.14e-10 1.65e-10 . . . . . . . . . . 246 ASP N TM2 0.951 0.0114 1.59e-10 4.66e-10 . . . . . . . . . . 247 ALA N TM2 0.952 0.0308 6.99e-10 4.54e-10 . . . . . . . . . . 248 GLU N TM2 0.876 0.0392 1.31e-11 8.76e-12 . . . . . . . . . . 250 ARG N TM2 0.852 0.0381 2.06e-11 8.64e-12 . . . . . . . . . . 251 GLU N TM2 0.919 0.0412 2.28e-11 1.80e-11 . . . . . . . . . . 252 ALA N TM1 0.927 0.0415 . . . . . . . . . . . . 253 LEU N TM2 0.984 0.0335 2.29e-10 1.28e-09 . . . . . . . . . . 254 LEU N TM1 0.951 0.0425 . . . . . . . . . . . . 255 ALA N TM1 0.932 0.0418 . . . . . . . . . . . . 256 GLU N TM1 0.959 0.0429 . . . . . . . . . . . . 257 ALA N TM2 0.995 0.0268 1.32e-10 3.16e-09 . . . . . . . . . . 258 ALA N TM2 0.887 0.0397 1.22e-11 9.52e-12 . . . . . . . . . . 259 THR N TM1 0.929 0.0416 . . . . . . . . . . . . 260 CYS N TM2 0.931 0.0410 5.66e-11 4.96e-11 . . . . . . . . . . 261 VAL N TM1 0.910 0.0407 . . . . . . . . . . . . 262 ALA N TM2 0.787 0.0354 1.14e-11 4.53e-12 . . . . . . . . . . 263 GLY N TM2 0.841 0.0377 9.40e-12 6.19e-12 . . . . . . . . . . 264 VAL N TM2 0.944 0.0420 4.11e-11 4.15e-11 . . . . . . . . . . 265 LEU N TM2 0.839 0.0312 7.68e-10 1.48e-10 . . . . . . . . . . 266 ALA N TM2 0.484 0.0259 8.87e-10 7.20e-11 . . . . . . . . . . stop_ _Tau_s_value_units s save_