data_27890 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; BlaC in bound to clavulanic acid ; _BMRB_accession_number 27890 _BMRB_flat_file_name bmr27890.str _Entry_type original _Submission_date 2019-05-02 _Accession_date 2019-05-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone assignment of Mycobacterium tuberculosis beta-lactamase, BlaC, in bound to clavulanic acid.' 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" 220 "13C chemical shifts" 237 "15N chemical shifts" 220 "T1 relaxation values" 233 "T2 relaxation values" 441 "order parameters" 182 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' 27891 'BlaC variant K234R' stop_ _Original_release_date 2019-05-02 save_ ############################# # Citation for this entry # ############################# save_citations_1 _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 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 in bound to clavulanic acid' _Enzyme_commission_number 3.5.2.6 loop_ _Mol_system_component_name _Mol_label BlaC $BlaC 'clavulanic acid' $entity_J01 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Hydrolysis of beta-lactam antibiotics' stop_ _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_J01 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_J01 ((2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID)" _BMRB_code J01 _PDB_code J01 _Molecular_mass 199.161 _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 O2 O2 O . 0 . ? C5 C5 C . 0 . ? C4 C4 C . 0 . ? C3 C3 C . 0 . ? N1 N1 N . 0 . ? O1 O1 O . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C8 C8 C . 0 . ? O5 O5 O . 0 . ? O4 O4 O . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? O3 O3 O . 0 . ? H4C1 H4C1 H . 0 . ? H4C2 H4C2 H . 0 . ? H3 H3 H . 0 . ? H2 H2 H . 0 . ? H6 H6 H . 0 . ? H4 H4 H . 0 . ? H7C1 H7C1 H . 0 . ? H7C2 H7C2 H . 0 . ? HA HA 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 DOUB O2 C5 ? ? SING C5 C4 ? ? SING C5 N1 ? ? SING C4 C3 ? ? SING C4 H4C1 ? ? SING C4 H4C2 ? ? SING C3 N1 ? ? SING C3 O1 ? ? SING C3 H3 ? ? SING N1 C2 ? ? SING O1 C1 ? ? SING C1 C2 ? ? DOUB C1 C6 ? ? SING C2 C8 ? ? SING C2 H2 ? ? DOUB C8 O5 ? ? SING C8 O4 ? ? SING O4 H4 ? ? SING C6 C7 ? ? SING C6 H6 ? ? SING C7 O3 ? ? SING C7 H7C1 ? ? SING C7 H7C2 ? ? SING O3 HA ? ? 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_sample_1 _Saveframe_category sample _Sample_type solution _Details 'BlaC wt' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BlaC 0.4 mM '[U-100% 13C; U-100% 15N]' MES 94 mM 'natural abundance' D2O 6 % [U-2H] $entity_J01 186 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 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 $sample_1 save_ save_Pseudo-3D_NOE_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'Pseudo-3D NOE' _Sample_label $sample_1 save_ save_Pseudo-3D_T1_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'Pseudo-3D T1' _Sample_label $sample_1 save_ save_Pseudo-3D_T2_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'Pseudo-3D T2' _Sample_label $sample_1 save_ save_Pseudo-3D_CPMG-RD_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'Pseudo-3D CPMG-RD' _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 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 $sample_1 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 54.971 0.000 1 2 3 3 LEU H H 8.408 0.002 1 3 3 3 LEU CA C 57.668 0.156 1 4 3 3 LEU N N 122.634 0.026 1 5 4 4 ALA H H 8.176 0.005 1 6 4 4 ALA CA C 56.048 0.333 1 7 4 4 ALA N N 121.294 0.014 1 8 5 5 ASP H H 7.839 0.003 1 9 5 5 ASP CA C 57.125 0.223 1 10 5 5 ASP N N 117.047 0.010 1 11 6 6 ARG H H 7.585 0.009 1 12 6 6 ARG CA C 58.463 0.118 1 13 6 6 ARG N N 121.543 0.004 1 14 7 7 PHE H H 8.105 0.000 1 15 7 7 PHE CA C 58.694 0.078 1 16 7 7 PHE N N 120.906 0.096 1 17 8 8 ALA H H 8.228 0.092 1 18 8 8 ALA CA C 55.506 0.056 1 19 8 8 ALA N N 122.652 0.167 1 20 9 9 GLU H H 7.651 0.003 1 21 9 9 GLU CA C 59.716 0.051 1 22 9 9 GLU N N 120.097 0.077 1 23 10 10 LEU H H 7.722 0.057 1 24 10 10 LEU CA C 58.273 0.026 1 25 10 10 LEU N N 120.250 0.113 1 26 11 11 GLU H H 8.028 0.006 1 27 11 11 GLU CA C 61.237 0.042 1 28 11 11 GLU N N 118.555 0.133 1 29 12 12 ARG H H 7.700 0.001 1 30 12 12 ARG CA C 59.266 0.002 1 31 12 12 ARG N N 118.249 0.023 1 32 13 13 ARG H H 8.632 0.001 1 33 13 13 ARG CA C 59.428 0.001 1 34 13 13 ARG N N 121.431 0.112 1 35 14 14 TYR H H 8.185 0.000 1 36 14 14 TYR CA C 59.419 0.116 1 37 14 14 TYR N N 113.564 0.028 1 38 15 15 ASP H H 7.791 0.004 1 39 15 15 ASP CA C 54.939 0.070 1 40 15 15 ASP N N 123.552 0.074 1 41 16 16 ALA H H 8.570 0.009 1 42 16 16 ALA CA C 50.884 0.016 1 43 16 16 ALA N N 122.063 0.004 1 44 17 17 ARG H H 9.199 0.006 1 45 17 17 ARG CA C 55.354 0.125 1 46 17 17 ARG N N 122.716 0.001 1 47 18 18 LEU H H 10.371 0.006 1 48 18 18 LEU CA C 53.397 0.061 1 49 18 18 LEU N N 131.853 0.081 1 50 19 19 GLY H H 8.976 0.004 1 51 19 19 GLY CA C 43.956 0.024 1 52 19 19 GLY N N 111.783 0.169 1 53 20 20 VAL H H 9.554 0.005 1 54 20 20 VAL CA C 60.234 0.051 1 55 20 20 VAL N N 123.761 0.111 1 56 21 21 TYR H H 8.673 0.005 1 57 21 21 TYR CA C 58.737 0.036 1 58 21 21 TYR N N 124.983 0.061 1 59 22 22 VAL H H 7.936 0.007 1 60 22 22 VAL CA C 57.697 0.000 1 61 22 22 VAL N N 128.939 0.062 1 62 23 23 PRO CA C 62.176 0.000 1 63 24 24 ALA H H 8.452 0.005 1 64 24 24 ALA CA C 52.752 0.006 1 65 24 24 ALA N N 123.994 0.031 1 66 25 25 THR H H 8.538 0.003 1 67 25 25 THR CA C 60.685 0.102 1 68 25 25 THR N N 114.054 0.082 1 69 26 26 GLY H H 8.686 0.004 1 70 26 26 GLY CA C 46.867 0.101 1 71 26 26 GLY N N 108.471 0.117 1 72 27 27 THR H H 7.899 0.003 1 73 27 27 THR CA C 61.414 0.137 1 74 27 27 THR N N 108.506 0.000 1 75 28 28 THR H H 7.444 0.005 1 76 28 28 THR CA C 60.448 0.067 1 77 28 28 THR N N 115.134 0.025 1 78 29 29 ALA H H 8.199 0.000 1 79 29 29 ALA CA C 51.151 0.027 1 80 29 29 ALA N N 126.632 0.032 1 81 30 30 ALA H H 8.620 0.001 1 82 30 30 ALA CA C 52.548 0.176 1 83 30 30 ALA N N 123.196 0.123 1 84 31 31 ILE H H 8.409 0.002 1 85 31 31 ILE CA C 61.036 0.065 1 86 31 31 ILE N N 123.962 0.019 1 87 32 32 GLU H H 8.537 0.036 1 88 32 32 GLU CA C 54.168 0.007 1 89 32 32 GLU N N 122.993 0.111 1 90 33 33 TYR H H 8.786 0.008 1 91 33 33 TYR CA C 60.339 0.173 1 92 33 33 TYR N N 124.864 0.065 1 93 34 34 ARG H H 8.751 0.007 1 94 34 34 ARG CA C 57.940 0.011 1 95 34 34 ARG N N 124.926 0.077 1 96 35 35 ALA H H 8.024 0.000 1 97 35 35 ALA CA C 55.107 0.140 1 98 35 35 ALA N N 115.643 0.007 1 99 36 36 ASP H H 8.343 0.008 1 100 36 36 ASP CA C 53.024 0.091 1 101 36 36 ASP N N 112.304 0.032 1 102 37 37 GLU H H 7.285 0.005 1 103 37 37 GLU CA C 56.311 0.004 1 104 37 37 GLU N N 121.022 0.070 1 105 38 38 ARG H H 8.129 0.003 1 106 38 38 ARG CA C 55.794 0.113 1 107 38 38 ARG N N 116.307 0.187 1 108 39 39 PHE H H 9.100 0.010 1 109 39 39 PHE CA C 56.672 0.091 1 110 39 39 PHE N N 122.522 0.160 1 111 40 40 ALA H H 8.764 0.032 1 112 40 40 ALA CA C 52.860 0.234 1 113 40 40 ALA N N 126.036 0.016 1 114 42 42 CYS H H 10.517 0.007 1 115 42 42 CYS CA C 61.232 0.023 1 116 42 42 CYS N N 118.718 0.434 1 117 45 45 PHE H H 7.171 0.000 1 118 45 45 PHE CA C 58.675 0.000 1 119 45 45 PHE N N 117.595 0.000 1 120 46 46 LYS H H 7.126 0.000 1 121 46 46 LYS CA C 59.198 0.142 1 122 46 46 LYS N N 119.325 0.000 1 123 47 47 ALA H H 6.813 0.008 1 124 47 47 ALA CA C 56.015 0.000 1 125 47 47 ALA N N 115.778 0.031 1 126 48 48 PRO CA C 64.930 0.000 1 127 49 49 LEU H H 8.165 0.005 1 128 49 49 LEU CA C 58.543 0.179 1 129 49 49 LEU N N 120.757 0.139 1 130 50 50 VAL H H 7.276 0.064 1 131 50 50 VAL CA C 67.021 0.018 1 132 50 50 VAL N N 118.896 0.072 1 133 51 51 ALA H H 7.481 0.006 1 134 51 51 ALA CA C 55.946 0.000 1 135 51 51 ALA N N 120.569 0.005 1 136 52 52 ALA H H 8.037 0.000 1 137 52 52 ALA CA C 55.460 0.070 1 138 52 52 ALA N N 121.835 0.000 1 139 53 53 VAL H H 7.677 0.022 1 140 53 53 VAL CA C 66.520 0.016 1 141 53 53 VAL N N 119.215 0.117 1 142 54 54 LEU H H 8.627 0.016 1 143 54 54 LEU CA C 57.177 0.064 1 144 54 54 LEU N N 119.494 0.004 1 145 55 55 HIS H H 9.223 0.011 1 146 55 55 HIS CA C 59.441 0.001 1 147 55 55 HIS N N 118.412 0.191 1 148 56 56 GLN H H 7.500 0.009 1 149 56 56 GLN CA C 56.457 0.017 1 150 56 56 GLN N N 113.395 0.013 1 151 57 57 ASN H H 7.025 0.002 1 152 57 57 ASN CA C 51.303 0.000 1 153 57 57 ASN N N 115.887 0.091 1 154 58 58 PRO CA C 61.722 0.000 1 155 59 59 LEU H H 9.153 0.023 1 156 59 59 LEU CA C 58.207 0.050 1 157 59 59 LEU N N 123.336 0.049 1 158 60 60 THR H H 7.548 0.005 1 159 60 60 THR CA C 63.996 0.037 1 160 60 60 THR N N 109.880 0.159 1 161 61 61 HIS H H 8.055 0.012 1 162 61 61 HIS CA C 57.871 0.254 1 163 61 61 HIS N N 123.237 0.207 1 164 62 62 LEU H H 7.572 0.005 1 165 62 62 LEU CA C 56.957 0.012 1 166 62 62 LEU N N 113.811 0.127 1 167 63 63 ASP H H 7.108 0.000 1 168 63 63 ASP CA C 54.454 0.034 1 169 63 63 ASP N N 115.516 0.089 1 170 64 64 LYS H H 7.311 0.081 1 171 64 64 LYS CA C 57.473 0.052 1 172 64 64 LYS N N 123.523 0.242 1 173 65 65 LEU H H 8.324 0.001 1 174 65 65 LEU CA C 55.593 0.228 1 175 65 65 LEU N N 129.518 0.005 1 176 66 66 ILE H H 9.007 0.010 1 177 66 66 ILE CA C 58.588 0.171 1 178 66 66 ILE N N 131.818 0.082 1 179 67 67 THR H H 8.009 0.000 1 180 67 67 THR CA C 60.094 0.248 1 181 67 67 THR N N 117.764 0.013 1 182 68 68 TYR H H 8.344 0.001 1 183 68 68 TYR CA C 56.095 0.224 1 184 68 68 TYR N N 120.351 0.015 1 185 69 69 THR H H 9.312 0.007 1 186 69 69 THR CA C 59.982 0.014 1 187 69 69 THR N N 109.602 0.145 1 188 70 70 SER H H 9.041 0.004 1 189 70 70 SER CA C 62.092 0.254 1 190 70 70 SER N N 116.272 0.033 1 191 71 71 ASP H H 7.840 0.005 1 192 71 71 ASP CA C 56.246 0.000 1 193 71 71 ASP N N 120.799 0.082 1 194 72 72 ASP CA C 55.882 0.000 1 195 73 73 ILE H H 7.330 0.036 1 196 73 73 ILE CA C 60.963 0.054 1 197 73 73 ILE N N 120.162 0.028 1 198 74 74 ARG H H 8.222 0.000 1 199 74 74 ARG CA C 54.908 0.000 1 200 74 74 ARG N N 127.858 0.000 1 201 75 75 SER H H 7.614 0.000 1 202 75 75 SER CA C 56.768 0.000 1 203 75 75 SER N N 112.853 0.000 1 204 81 81 GLN CA C 58.547 0.163 1 205 82 82 GLN H H 7.490 0.046 1 206 82 82 GLN CA C 56.462 0.011 1 207 82 82 GLN N N 115.936 0.116 1 208 83 83 HIS H H 6.907 0.019 1 209 83 83 HIS CA C 55.501 0.044 1 210 83 83 HIS N N 114.978 0.040 1 211 84 84 VAL H H 7.180 0.001 1 212 84 84 VAL CA C 65.346 0.034 1 213 84 84 VAL N N 121.037 0.094 1 214 85 85 GLN H H 8.424 0.000 1 215 85 85 GLN CA C 58.154 0.000 1 216 85 85 GLN N N 115.169 0.042 1 217 86 86 THR H H 7.194 0.000 1 218 86 86 THR CA C 62.359 0.022 1 219 86 86 THR N N 106.802 0.000 1 220 87 87 GLY H H 8.036 0.011 1 221 87 87 GLY CA C 45.419 0.046 1 222 87 87 GLY N N 112.375 0.111 1 223 88 88 MET H H 8.670 0.007 1 224 88 88 MET CA C 55.121 0.143 1 225 88 88 MET N N 116.659 0.084 1 226 89 89 THR H H 8.721 0.002 1 227 89 89 THR CA C 60.233 0.000 1 228 89 89 THR N N 113.700 0.042 1 229 90 90 ILE H H 8.203 0.000 1 230 90 90 ILE CA C 62.968 0.000 1 231 90 90 ILE N N 121.689 0.000 1 232 91 91 GLY H H 9.978 0.000 1 233 91 91 GLY CA C 48.231 0.050 1 234 91 91 GLY N N 109.727 0.000 1 235 92 92 GLN H H 7.852 0.000 1 236 92 92 GLN CA C 58.700 0.102 1 237 92 92 GLN N N 121.996 0.102 1 238 93 93 LEU H H 8.910 0.012 1 239 93 93 LEU CA C 58.194 0.000 1 240 93 93 LEU N N 123.614 0.069 1 241 94 94 CYS H H 8.216 0.000 1 242 94 94 CYS CA C 63.795 0.038 1 243 94 94 CYS N N 120.138 0.000 1 244 95 95 ASP H H 6.850 0.007 1 245 95 95 ASP CA C 56.799 0.118 1 246 95 95 ASP N N 118.937 0.089 1 247 96 96 ALA H H 7.827 0.002 1 248 96 96 ALA CA C 55.477 0.000 1 249 96 96 ALA N N 118.820 0.125 1 250 97 97 ALA H H 8.676 0.050 1 251 97 97 ALA CA C 55.228 0.036 1 252 97 97 ALA N N 121.710 0.206 1 253 99 99 ARG H H 9.036 0.000 1 254 99 99 ARG CA C 60.209 0.000 1 255 99 99 ARG N N 114.615 0.000 1 256 107 107 ASN H H 7.992 0.000 1 257 107 107 ASN CA C 55.864 0.000 1 258 107 107 ASN N N 120.233 0.000 1 259 108 108 LEU H H 8.709 0.000 1 260 108 108 LEU CA C 57.775 0.000 1 261 108 108 LEU N N 123.783 0.000 1 262 109 109 LEU H H 8.030 0.000 1 263 109 109 LEU CA C 57.728 0.000 1 264 109 109 LEU N N 122.795 0.000 1 265 110 110 LEU H H 8.480 0.000 1 266 110 110 LEU CA C 58.667 0.085 1 267 110 110 LEU N N 121.880 0.000 1 268 111 111 ALA H H 7.542 0.008 1 269 111 111 ALA CA C 54.024 0.009 1 270 111 111 ALA N N 120.082 0.141 1 271 112 112 ASP H H 7.833 0.005 1 272 112 112 ASP CA C 57.555 0.209 1 273 112 112 ASP N N 121.692 0.177 1 274 113 113 LEU H H 7.977 0.000 1 275 113 113 LEU CA C 56.907 0.505 1 276 113 113 LEU N N 118.400 0.226 1 277 114 114 GLY H H 7.931 0.005 1 278 114 114 GLY CA C 44.910 0.000 1 279 114 114 GLY N N 102.152 0.158 1 280 115 115 GLY H H 7.933 0.000 1 281 115 115 GLY CA C 44.766 0.000 1 282 115 115 GLY N N 109.653 0.000 1 283 116 116 PRO CA C 64.292 0.000 1 284 117 117 GLY H H 8.911 0.012 1 285 117 117 GLY CA C 45.888 0.105 1 286 117 117 GLY N N 113.423 0.152 1 287 118 118 GLY H H 7.980 0.001 1 288 118 118 GLY CA C 45.205 0.000 1 289 118 118 GLY N N 108.892 0.000 1 290 119 119 GLY CA C 48.956 0.000 1 291 120 120 THR H H 8.434 0.018 1 292 120 120 THR CA C 66.336 0.107 1 293 120 120 THR N N 113.904 0.101 1 294 121 121 ALA H H 7.662 0.001 1 295 121 121 ALA CA C 54.954 0.099 1 296 121 121 ALA N N 127.511 0.060 1 297 122 122 ALA H H 8.193 0.027 1 298 122 122 ALA CA C 54.930 0.035 1 299 122 122 ALA N N 124.239 0.049 1 300 123 123 PHE H H 8.937 0.013 1 301 123 123 PHE CA C 61.782 0.000 1 302 123 123 PHE N N 121.406 0.000 1 303 124 124 THR H H 8.276 0.000 1 304 124 124 THR CA C 68.572 0.000 1 305 124 124 THR N N 118.926 0.000 1 306 125 125 GLY H H 8.401 0.000 1 307 125 125 GLY CA C 46.968 0.002 1 308 125 125 GLY N N 108.083 0.000 1 309 126 126 TYR H H 8.007 0.002 1 310 126 126 TYR CA C 61.253 0.001 1 311 126 126 TYR N N 126.033 0.037 1 312 127 127 LEU H H 7.558 0.006 1 313 127 127 LEU CA C 58.805 0.289 1 314 127 127 LEU N N 120.498 0.030 1 315 128 128 ARG H H 8.204 0.008 1 316 128 128 ARG CA C 57.782 0.010 1 317 128 128 ARG N N 119.034 0.050 1 318 129 129 SER H H 7.879 0.001 1 319 129 129 SER CA C 61.441 0.072 1 320 129 129 SER N N 120.038 0.024 1 321 130 130 LEU H H 7.063 0.006 1 322 130 130 LEU CA C 54.166 0.002 1 323 130 130 LEU N N 122.797 0.055 1 324 131 131 GLY H H 7.749 0.004 1 325 131 131 GLY CA C 44.994 0.030 1 326 131 131 GLY N N 107.719 0.056 1 327 132 132 ASP H H 7.466 0.002 1 328 132 132 ASP CA C 52.648 0.054 1 329 132 132 ASP N N 120.771 0.004 1 330 133 133 THR H H 8.110 0.008 1 331 133 133 THR CA C 61.536 0.015 1 332 133 133 THR N N 115.897 0.092 1 333 134 134 VAL H H 8.736 0.005 1 334 134 134 VAL CA C 63.554 0.000 1 335 134 134 VAL N N 123.514 0.045 1 336 135 135 SER H H 9.676 0.000 1 337 135 135 SER CA C 59.922 0.000 1 338 135 135 SER N N 123.648 0.000 1 339 136 136 ARG H H 9.017 0.000 1 340 136 136 ARG CA C 56.047 0.020 1 341 136 136 ARG N N 117.614 0.000 1 342 137 137 LEU H H 7.473 0.002 1 343 137 137 LEU CA C 54.184 0.051 1 344 137 137 LEU N N 122.201 0.080 1 345 138 138 ASP H H 9.417 0.000 1 346 138 138 ASP N N 126.217 0.000 1 347 139 139 ALA H H 8.511 0.066 1 348 139 139 ALA CA C 50.540 0.170 1 349 139 139 ALA N N 127.516 0.152 1 350 140 140 GLU H H 7.524 0.002 1 351 140 140 GLU CA C 53.901 0.000 1 352 140 140 GLU N N 113.173 0.061 1 353 141 141 GLU H H 9.119 0.000 1 354 141 141 GLU CA C 56.522 0.000 1 355 141 141 GLU N N 120.546 0.000 1 356 143 143 GLU H H 8.379 0.000 1 357 143 143 GLU CA C 61.696 0.039 1 358 143 143 GLU N N 127.375 0.243 1 359 144 144 LEU H H 7.881 0.117 1 360 144 144 LEU CA C 58.118 0.193 1 361 144 144 LEU N N 117.312 0.163 1 362 147 147 ASP H H 9.302 0.000 1 363 147 147 ASP CA C 54.186 0.000 1 364 147 147 ASP N N 123.422 0.000 1 365 149 149 PRO CA C 63.535 0.000 1 366 150 150 GLY H H 8.548 0.004 1 367 150 150 GLY CA C 45.185 0.045 1 368 150 150 GLY N N 113.415 0.000 1 369 151 151 ASP H H 7.063 0.003 1 370 151 151 ASP CA C 53.577 0.052 1 371 151 151 ASP N N 122.605 0.016 1 372 152 152 GLU H H 8.782 0.007 1 373 152 152 GLU CA C 57.474 0.000 1 374 152 152 GLU N N 126.429 0.094 1 375 153 153 ARG H H 8.604 0.000 1 376 153 153 ARG CA C 57.745 0.000 1 377 153 153 ARG N N 123.187 0.000 1 378 155 155 THR H H 7.424 0.000 1 379 155 155 THR CA C 60.246 0.027 1 380 155 155 THR N N 106.495 0.000 1 381 156 156 THR H H 8.275 0.004 1 382 156 156 THR CA C 58.228 0.000 1 383 156 156 THR N N 114.970 0.083 1 384 157 157 THR H H 8.617 0.000 1 385 157 157 THR CA C 57.750 0.000 1 386 157 157 THR N N 112.170 0.000 1 387 158 158 PRO CA C 66.031 0.000 1 388 159 159 HIS H H 8.332 0.005 1 389 159 159 HIS CA C 55.826 0.000 1 390 159 159 HIS N N 112.929 0.159 1 391 160 160 ALA H H 8.182 0.000 1 392 160 160 ALA CA C 55.224 0.150 1 393 160 160 ALA N N 121.316 0.000 1 394 161 161 ILE H H 8.353 0.017 1 395 161 161 ILE CA C 61.839 0.141 1 396 161 161 ILE N N 117.600 0.227 1 397 162 162 ALA H H 7.866 0.012 1 398 162 162 ALA CA C 55.205 0.005 1 399 162 162 ALA N N 125.394 0.215 1 400 163 163 LEU H H 7.452 0.007 1 401 163 163 LEU CA C 57.820 0.209 1 402 163 163 LEU N N 116.990 0.092 1 403 164 164 VAL H H 7.781 0.001 1 404 164 164 VAL CA C 67.549 0.027 1 405 164 164 VAL N N 122.345 0.053 1 406 165 165 LEU H H 8.600 0.004 1 407 165 165 LEU CA C 57.942 0.040 1 408 165 165 LEU N N 120.944 0.084 1 409 166 166 GLN H H 8.757 0.002 1 410 166 166 GLN CA C 60.478 0.023 1 411 166 166 GLN N N 117.938 0.088 1 412 167 167 GLN H H 7.561 0.001 1 413 167 167 GLN CA C 59.690 0.060 1 414 167 167 GLN N N 118.214 0.006 1 415 168 168 LEU H H 7.760 0.005 1 416 168 168 LEU CA C 57.791 0.000 1 417 168 168 LEU N N 114.832 0.237 1 418 169 169 VAL H H 8.027 0.000 1 419 169 169 VAL CA C 64.740 0.000 1 420 169 169 VAL N N 114.802 0.000 1 421 170 170 LEU H H 7.697 0.000 1 422 170 170 LEU CA C 54.282 0.000 1 423 170 170 LEU N N 116.977 0.000 1 424 171 171 GLY H H 7.331 0.000 1 425 171 171 GLY CA C 44.492 0.024 1 426 171 171 GLY N N 109.896 0.000 1 427 172 172 ASN H H 8.639 0.005 1 428 172 172 ASN CA C 52.240 0.024 1 429 172 172 ASN N N 118.858 0.127 1 430 173 173 ALA H H 7.208 0.001 1 431 173 173 ALA CA C 55.289 0.160 1 432 173 173 ALA N N 122.705 0.061 1 433 174 174 LEU H H 9.298 0.002 1 434 174 174 LEU CA C 50.736 0.000 1 435 174 174 LEU N N 118.668 0.086 1 436 176 176 PRO CA C 66.464 0.000 1 437 177 177 ASP H H 8.740 0.008 1 438 177 177 ASP CA C 56.368 0.000 1 439 177 177 ASP N N 117.172 0.040 1 440 178 178 LYS H H 7.792 0.000 1 441 178 178 LYS CA C 59.476 0.000 1 442 178 178 LYS N N 122.507 0.000 1 443 179 179 ARG H H 8.738 0.000 1 444 179 179 ARG CA C 59.657 0.045 1 445 179 179 ARG N N 121.429 0.000 1 446 180 180 ALA H H 7.882 0.002 1 447 180 180 ALA CA C 54.748 0.006 1 448 180 180 ALA N N 121.173 0.012 1 449 181 181 LEU H H 6.822 0.005 1 450 181 181 LEU CA C 57.032 0.013 1 451 181 181 LEU N N 119.064 0.034 1 452 182 182 LEU H H 6.872 0.020 1 453 182 182 LEU CA C 58.663 0.000 1 454 182 182 LEU N N 117.692 0.020 1 455 183 183 THR H H 8.150 0.000 1 456 183 183 THR CA C 66.988 0.000 1 457 183 183 THR N N 112.041 0.000 1 458 184 184 ASP H H 7.615 0.000 1 459 184 184 ASP CA C 57.626 0.000 1 460 184 184 ASP N N 122.121 0.000 1 461 185 185 TRP H H 7.981 0.000 1 462 185 185 TRP CA C 61.880 0.000 1 463 185 185 TRP N N 118.098 0.000 1 464 186 186 MET H H 7.971 0.000 1 465 186 186 MET CA C 60.010 0.000 1 466 186 186 MET N N 114.568 0.000 1 467 187 187 ALA H H 8.994 0.029 1 468 187 187 ALA CA C 55.118 0.032 1 469 187 187 ALA N N 124.722 0.499 1 470 188 188 ARG H H 7.533 0.000 1 471 188 188 ARG CA C 55.224 0.006 1 472 188 188 ARG N N 115.961 0.000 1 473 189 189 ASN H H 7.358 0.057 1 474 189 189 ASN CA C 55.481 0.009 1 475 189 189 ASN N N 120.272 0.097 1 476 192 192 GLY H H 8.663 0.000 1 477 192 192 GLY CA C 46.543 0.000 1 478 192 192 GLY N N 112.971 0.000 1 479 193 193 ALA H H 8.182 0.000 1 480 193 193 ALA CA C 55.954 0.129 1 481 193 193 ALA N N 123.724 0.000 1 482 194 194 LYS H H 8.307 0.001 1 483 194 194 LYS CA C 55.230 0.069 1 484 194 194 LYS N N 112.152 0.120 1 485 195 195 ARG H H 6.943 0.003 1 486 195 195 ARG CA C 54.115 0.000 1 487 195 195 ARG N N 117.678 0.012 1 488 196 196 ILE CA C 66.959 0.000 1 489 197 197 ARG H H 9.732 0.009 1 490 197 197 ARG CA C 58.723 0.009 1 491 197 197 ARG N N 119.548 0.028 1 492 198 198 ALA H H 6.874 0.001 1 493 198 198 ALA CA C 53.326 0.216 1 494 198 198 ALA N N 119.469 0.056 1 495 199 199 GLY H H 7.984 0.010 1 496 199 199 GLY CA C 44.961 0.011 1 497 199 199 GLY N N 105.083 0.027 1 498 200 200 PHE H H 6.975 0.003 1 499 200 200 PHE CA C 55.472 0.000 1 500 200 200 PHE N N 119.152 0.036 1 501 201 201 PRO CA C 62.294 0.000 1 502 202 202 ALA H H 8.568 0.002 1 503 202 202 ALA CA C 54.944 0.008 1 504 202 202 ALA N N 122.365 0.098 1 505 203 203 ASP H H 8.756 0.002 1 506 203 203 ASP CA C 53.755 0.077 1 507 203 203 ASP N N 113.126 0.016 1 508 204 204 TRP H H 8.466 0.001 1 509 204 204 TRP CA C 57.755 0.067 1 510 204 204 TRP N N 123.032 0.008 1 511 205 205 LYS H H 8.577 0.007 1 512 205 205 LYS CA C 55.877 0.003 1 513 205 205 LYS N N 125.857 0.094 1 514 206 206 VAL H H 8.285 0.001 1 515 206 206 VAL CA C 61.964 0.055 1 516 206 206 VAL N N 124.135 0.039 1 517 207 207 ILE H H 9.007 0.004 1 518 207 207 ILE CA C 59.305 0.000 1 519 207 207 ILE N N 123.766 0.160 1 520 208 208 ASP H H 7.862 0.063 1 521 208 208 ASP CA C 54.120 0.158 1 522 208 208 ASP N N 121.573 0.172 1 523 209 209 LYS H H 8.622 0.003 1 524 209 209 LYS CA C 54.566 0.000 1 525 209 209 LYS N N 114.346 0.000 1 526 213 213 GLY CA C 46.148 0.000 1 527 214 214 ASP H H 7.199 0.018 1 528 214 214 ASP CA C 55.222 0.049 1 529 214 214 ASP N N 119.680 0.056 1 530 215 215 TYR H H 8.555 0.043 1 531 215 215 TYR CA C 58.681 0.202 1 532 215 215 TYR N N 108.790 0.093 1 533 216 216 GLY H H 8.035 0.059 1 534 216 216 GLY CA C 46.940 0.035 1 535 216 216 GLY N N 104.559 0.051 1 536 217 217 ARG H H 7.101 0.000 1 537 217 217 ARG CA C 57.159 0.000 1 538 217 217 ARG N N 121.206 0.040 1 539 218 218 ALA H H 7.892 0.052 1 540 218 218 ALA CA C 52.315 0.125 1 541 218 218 ALA N N 122.039 0.010 1 542 219 219 ASN H H 9.469 0.000 1 543 219 219 ASN CA C 50.497 0.054 1 544 219 219 ASN N N 119.689 0.000 1 545 220 220 ASP H H 9.815 0.012 1 546 220 220 ASP CA C 55.750 0.000 1 547 220 220 ASP N N 124.133 0.063 1 548 221 221 ILE CA C 58.757 0.000 1 549 222 222 ALA H H 9.229 0.003 1 550 222 222 ALA CA C 50.673 0.000 1 551 222 222 ALA N N 125.948 0.028 1 552 223 223 VAL H H 8.077 0.000 1 553 223 223 VAL CA C 62.255 0.015 1 554 223 223 VAL N N 119.287 0.000 1 555 224 224 VAL H H 8.908 0.008 1 556 224 224 VAL CA C 57.478 0.013 1 557 224 224 VAL N N 121.438 0.065 1 558 225 225 TRP H H 9.406 0.000 1 559 225 225 TRP CA C 57.496 0.024 1 560 225 225 TRP N N 122.351 0.047 1 561 226 226 SER H H 8.863 0.010 1 562 226 226 SER CA C 55.697 0.000 1 563 226 226 SER N N 120.555 0.015 1 564 227 227 PRO CA C 64.723 0.000 1 565 228 228 THR H H 7.242 0.009 1 566 228 228 THR CA C 60.912 0.051 1 567 228 228 THR N N 104.973 0.503 1 568 229 229 GLY H H 8.288 0.008 1 569 229 229 GLY CA C 45.674 0.025 1 570 229 229 GLY N N 111.824 0.022 1 571 230 230 VAL H H 7.641 0.002 1 572 230 230 VAL CA C 60.571 0.000 1 573 230 230 VAL N N 125.069 0.347 1 574 231 231 PRO CA C 60.591 0.000 1 575 232 232 TYR H H 8.859 0.002 1 576 232 232 TYR CA C 56.112 0.074 1 577 232 232 TYR N N 116.819 0.057 1 578 233 233 VAL H H 8.516 0.002 1 579 233 233 VAL CA C 61.488 0.021 1 580 233 233 VAL N N 123.314 0.041 1 581 234 234 VAL H H 8.750 0.006 1 582 234 234 VAL CA C 60.692 0.045 1 583 234 234 VAL N N 122.752 0.320 1 584 235 235 ALA H H 8.755 0.008 1 585 235 235 ALA CA C 50.791 0.161 1 586 235 235 ALA N N 129.465 0.025 1 587 236 236 VAL H H 8.480 0.003 1 588 236 236 VAL CA C 60.473 0.015 1 589 236 236 VAL N N 119.727 0.026 1 590 237 237 MET H H 9.312 0.002 1 591 237 237 MET CA C 53.755 0.080 1 592 237 237 MET N N 126.157 0.074 1 593 238 238 SER H H 7.813 0.011 1 594 238 238 SER CA C 57.975 0.050 1 595 238 238 SER N N 114.294 0.008 1 596 239 239 ASP H H 9.397 0.003 1 597 239 239 ASP CA C 53.538 0.122 1 598 239 239 ASP N N 119.380 0.017 1 599 240 240 ARG H H 8.468 0.003 1 600 240 240 ARG CA C 54.682 0.005 1 601 240 240 ARG N N 119.330 0.025 1 602 241 241 ALA H H 8.856 0.000 1 603 241 241 ALA CA C 55.332 0.015 1 604 241 241 ALA N N 122.686 0.067 1 605 242 242 GLY H H 8.505 0.001 1 606 242 242 GLY CA C 46.169 0.004 1 607 242 242 GLY N N 106.906 0.025 1 608 243 243 GLY H H 8.061 0.002 1 609 243 243 GLY CA C 45.146 0.212 1 610 243 243 GLY N N 107.766 0.029 1 611 244 244 GLY H H 7.771 0.003 1 612 244 244 GLY CA C 44.397 0.066 1 613 244 244 GLY N N 107.989 0.102 1 614 245 245 TYR H H 8.496 0.012 1 615 245 245 TYR CA C 60.456 0.011 1 616 245 245 TYR N N 119.945 0.286 1 617 246 246 ASP H H 7.867 0.003 1 618 246 246 ASP CA C 52.335 0.274 1 619 246 246 ASP N N 118.520 0.054 1 620 247 247 ALA H H 7.159 0.102 1 621 247 247 ALA CA C 52.907 0.158 1 622 247 247 ALA N N 123.991 0.244 1 623 248 248 GLU H H 8.594 0.000 1 624 248 248 GLU CA C 54.724 0.000 1 625 248 248 GLU N N 125.088 0.056 1 626 249 249 PRO CA C 62.239 0.000 1 627 250 250 ARG H H 8.878 0.016 1 628 250 250 ARG CA C 52.571 0.166 1 629 250 250 ARG N N 122.803 0.039 1 630 251 251 GLU H H 8.620 0.000 1 631 251 251 GLU CA C 61.494 0.014 1 632 251 251 GLU N N 123.825 0.094 1 633 252 252 ALA H H 8.670 0.005 1 634 252 252 ALA CA C 54.634 0.164 1 635 252 252 ALA N N 119.381 0.064 1 636 253 253 LEU H H 6.378 0.003 1 637 253 253 LEU CA C 57.785 0.021 1 638 253 253 LEU N N 117.603 0.069 1 639 254 254 LEU H H 6.805 0.006 1 640 254 254 LEU CA C 58.691 0.041 1 641 254 254 LEU N N 117.300 0.227 1 642 255 255 ALA H H 7.302 0.001 1 643 255 255 ALA CA C 55.536 0.020 1 644 255 255 ALA N N 121.654 0.097 1 645 256 256 GLU H H 8.527 0.001 1 646 256 256 GLU CA C 61.083 0.121 1 647 256 256 GLU N N 118.777 0.167 1 648 257 257 ALA H H 8.525 0.010 1 649 257 257 ALA CA C 55.920 0.000 1 650 257 257 ALA N N 124.642 0.022 1 651 258 258 ALA H H 8.276 0.001 1 652 258 258 ALA CA C 55.271 0.051 1 653 258 258 ALA N N 119.630 0.244 1 654 259 259 THR H H 8.127 0.006 1 655 259 259 THR CA C 66.560 0.129 1 656 259 259 THR N N 116.919 0.484 1 657 260 260 CYS H H 7.491 0.014 1 658 260 260 CYS CA C 63.006 0.032 1 659 260 260 CYS N N 121.033 0.147 1 660 261 261 VAL H H 7.416 0.008 1 661 261 261 VAL CA C 66.606 0.158 1 662 261 261 VAL N N 119.569 0.049 1 663 262 262 ALA H H 8.389 0.005 1 664 262 262 ALA CA C 55.158 0.001 1 665 262 262 ALA N N 122.223 0.109 1 666 263 263 GLY H H 7.256 0.006 1 667 263 263 GLY CA C 46.357 0.062 1 668 263 263 GLY N N 101.478 0.014 1 669 264 264 VAL H H 7.311 0.008 1 670 264 264 VAL CA C 63.055 0.076 1 671 264 264 VAL N N 117.287 0.038 1 672 265 265 LEU H H 7.174 0.010 1 673 265 265 LEU CA C 55.163 0.130 1 674 265 265 LEU N N 120.260 0.106 1 675 266 266 ALA H H 7.193 0.002 1 676 266 266 ALA CA C 54.513 0.000 1 677 266 266 ALA N N 126.396 0.052 1 stop_ save_ save_T1_CLA_850 _Saveframe_category T1_relaxation _Details 'T1 of 15N in backbone amides.' loop_ _Software_label $TOPSPIN $FuDa stop_ loop_ _Sample_label $sample_1 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 1.203470593 0.049682758 2 4 ALA N 1.672311888 0.051346432 3 5 ASP N 1.817993246 0.089129918 4 6 ARG N 1.673683519 0.114672018 5 7 PHE N 1.76096433 0.115293873 6 8 ALA N 1.753725578 0.11700298 7 9 GLU N 1.67117245 0.101677532 8 10 LEU N 1.616866028 0.150838564 9 11 GLU N 1.93069283 0.144086494 10 12 ARG N 1.852725595 0.11339227 11 13 ARG N 1.676916033 0.108806203 12 14 TYR N 1.911580613 0.137331364 13 15 ASP N 2.008891771 0.129292301 14 16 ALA N 1.893489951 0.092442236 15 17 ARG N 1.975317859 0.16644888 16 18 LEU N 1.972380832 0.441893083 17 19 GLY N 1.956860842 0.200435729 18 20 VAL N 1.837044204 0.177603302 19 21 TYR N 1.91039081 0.140370538 20 22 VAL N 1.917180399 0.193499074 21 24 ALA N 1.878225317 0.100209919 22 25 THR N 1.923266031 0.10096594 23 26 GLY N 1.664548979 0.178966468 24 27 THR N 1.688042581 0.101925869 25 28 THR N 1.866166299 0.102974933 26 29 ALA N 1.838809513 0.084996911 27 30 ALA N 1.682886275 0.058342702 28 31 ILE N 2.028378941 0.240281525 29 32 GLU N 2.038430469 0.13451689 30 33 TYR N 2.262172848 0.193438034 31 34 ARG N 1.931498713 0.162883715 32 35 ALA N 1.99096011 0.095133055 33 36 ASP N 2.204301565 0.13161232 34 37 GLU N 1.732051706 0.085464359 35 38 ARG N 2.071035254 0.143022134 36 39 PHE N 1.976954365 0.239018473 37 40 ALA N 1.870552558 0.424292856 38 40 ALA N 1.894980808 0.266298131 39 42 CYS N 1.319665003 0.913418846 40 45 PHE N 1.331621186 0.347607372 41 46 LYS N 1.617936256 0.281382881 42 47 ALA N 1.925749036 0.187054894 43 49 LEU N 1.735141272 0.120009783 44 50 VAL N 1.90714849 0.586692701 45 51 ALA N 1.738610341 0.113187787 46 52 ALA N 1.722266324 0.112461569 47 53 VAL N 1.871042952 0.262291833 48 54 LEU N 1.896057058 0.177302583 49 55 HIS N 2.023463851 0.41155191 50 56 GLN N 1.735877491 0.108344851 51 57 ASN N 1.926824457 0.0881092 52 59 LEU N 1.686498102 0.471743567 53 60 THR N 1.702430525 0.13009336 54 61 HIS N 1.426685824 0.135001333 55 62 LEU N 1.676592775 0.149403429 56 63 ASP N 1.840689027 0.091800413 57 64 LYS N 1.892872891 0.146414055 58 65 LEU N 1.93417843 0.164585114 59 66 ILE N 2.086206898 0.370461508 60 67 THR N 1.879772033 0.1054359 61 68 TYR N 1.672901651 0.107259013 62 69 THR N 1.892855653 0.252220774 63 70 SER N 1.838520105 0.123008437 64 71 ASP N 1.758261663 0.082820958 65 74 ARG N 1.76780232 0.32485906 66 74 ARG N 1.614271083 0.449470024 67 75 SER N 1.637441037 0.214816345 68 82 GLN N 1.819599502 0.199575154 69 83 HIS N 1.907525677 0.235744445 70 84 VAL N 1.648658482 0.101330411 71 85 GLN N 1.719417664 0.107239082 72 86 THR N 1.877118285 0.182875239 73 87 GLY N 1.83813055 0.1163155 74 88 MET N 1.828633937 0.168174054 75 89 THR N 1.82374002 0.158830504 76 90 ILE N 1.658159893 0.156844587 77 91 GLY N 1.786756026 0.238823214 78 92 GLN N 1.854451384 0.135821554 79 93 LEU N 1.754231487 0.259523287 80 94 CYS N 1.673519914 0.137016226 81 95 ASP N 1.890221988 0.202674159 82 96 ALA N 1.871664444 0.161333186 83 97 ALA N 1.610384553 0.169518533 84 97 ALA N 1.675001268 0.23460982 85 99 ARG N 1.675579072 0.675178632 86 102 ASP N 1.595236311 0.572726378 87 102 ASP N 1.817454614 0.6560818 88 105 ALA N 1.669405988 0.689795878 89 106 ALA N 1.858439318 0.933238872 90 107 ASN N 1.594697126 0.26514223 91 108 LEU N 1.686819969 0.132224772 92 109 LEU N 1.517253457 0.183247754 93 110 LEU N 1.569365224 0.215163429 94 111 ALA N 1.606579161 0.096431737 95 112 ASP N 1.854247655 0.094323613 96 113 LEU N 1.815597865 0.129255124 97 114 GLY N 1.786758393 0.190576699 98 115 GLY N 1.496368706 0.101427403 99 117 GLY N 1.536565921 0.152418793 100 118 GLY N 1.451656098 0.066451265 101 120 THR N 1.721376623 0.269535431 102 121 ALA N 1.804027762 0.121373285 103 122 ALA N 1.844286173 0.193006629 104 123 PHE N 1.724994591 0.120555332 105 124 THR N 1.904426461 0.169880986 106 125 GLY N 1.863832057 0.1700817 107 126 TYR N 1.754582186 0.095783623 108 127 LEU N 1.845045813 0.151272834 109 128 ARG N 1.822693813 0.163952833 110 129 SER N 1.761390862 0.09565416 111 130 LEU N 1.847333839 0.090562373 112 131 GLY N 1.963053728 0.138032127 113 132 ASP N 1.883346027 0.092691875 114 133 THR N 2.01008171 0.135475177 115 134 VAL N 1.674435509 0.146387644 116 135 SER N 1.748284291 0.259768861 117 136 ARG N 1.79120662 0.240003706 118 137 LEU N 1.823115376 0.181703631 119 138 ASP N 1.764604484 0.560366826 120 139 ALA N 2.147266145 0.521305063 121 139 ALA N 2.087012715 0.575960127 122 140 GLU N 1.983905393 0.135150148 123 141 GLU N 1.542519706 0.582514603 124 141 GLU N 1.621574419 0.413166802 125 143 GLU N 2.084608194 0.480903104 126 143 GLU N 1.639757277 0.289440137 127 144 LEU N 1.336807098 0.147150332 128 147 ASP N 1.55046878 0.400650178 129 150 GLY N 2.000743659 0.197040387 130 151 ASP N 1.882714652 0.097373512 131 152 GLU N 1.894150889 0.143980332 132 153 ARG N 1.778563929 0.070806477 133 155 THR N 1.705284194 0.117168433 134 156 THR N 1.840113467 0.204557147 135 157 THR N 1.8932201 0.115895458 136 159 HIS N 1.820964279 0.154426322 137 160 ALA N 1.615515684 0.06658529 138 161 ILE N 1.803920547 0.144982708 139 162 ALA N 1.746406372 0.084087095 140 163 LEU N 1.876804826 0.143036773 141 164 VAL N 1.805396979 0.119481761 142 165 LEU N 1.72485187 0.129615241 143 166 GLN N 1.712796864 0.136478227 144 167 GLN N 1.830270563 0.139384456 145 168 LEU N 1.828366588 0.155946349 146 169 VAL N 1.876433286 0.144761113 147 170 LEU N 1.872870319 0.089343382 148 171 GLY N 2.04190227 0.096609845 149 172 ASN N 2.021795392 0.201044081 150 173 ALA N 1.990957746 0.09839849 151 174 LEU N 2.031390756 0.19860723 152 177 ASP N 1.711568664 0.064390068 153 178 LYS N 1.853445395 0.123248417 154 179 ARG N 1.731870576 0.148822365 155 180 ALA N 1.748971682 0.084720724 156 181 LEU N 1.838793497 0.103838826 157 182 LEU N 1.873771903 0.142622422 158 183 THR N 1.932662179 0.262627535 159 184 ASP N 1.67170132 0.13797702 160 185 TRP N 1.795850924 0.088378695 161 186 MET N 1.811599522 0.160470926 162 187 ALA N 1.719854829 0.36758366 163 187 ALA N 1.780647809 0.208849207 164 188 ARG N 1.834803974 0.162172649 165 192 GLY N 1.837740996 0.774780162 166 193 ALA N 1.678144143 0.456432768 167 194 LYS N 1.899655569 0.129323524 168 195 ARG N 2.162264715 0.184892039 169 196 ILE N 1.908453596 0.623263719 170 197 ARG N 1.965844032 0.719443101 171 198 ALA N 1.793631726 0.105999067 172 199 GLY N 1.951557356 0.161583835 173 200 PHE N 2.20227956 0.124520862 174 202 ALA N 1.914843939 0.076487366 175 203 ASP N 1.920078306 0.068023418 176 204 TRP N 1.76306174 0.10607697 177 205 LYS N 1.906764316 0.136883861 178 206 VAL N 1.775547194 0.147661418 179 207 ILE N 1.894173479 0.266452297 180 208 ASP N 1.833555065 0.180513108 181 209 LYS N 1.673499246 0.881766479 182 214 ASP N 1.872285672 0.222887697 183 215 TYR N 1.683121199 0.542375889 184 215 TYR N 2.110294507 0.537830706 185 216 GLY N 1.859861379 0.313704614 186 216 GLY N 1.824174743 0.40036462 187 217 ARG N 1.770999287 0.153196055 188 218 ALA N 1.78203142 0.17079623 189 219 ASN N 2.051697149 0.534342848 190 220 ASP N 1.94969841 0.190478921 191 222 ALA N 1.90404947 0.329155256 192 223 VAL N 1.651230741 0.354786974 193 223 VAL N 1.815184019 0.301145302 194 224 VAL N 1.701733564 0.163161884 195 225 TRP N 1.913606501 0.206046325 196 226 SER N 1.861365255 0.184735059 197 228 THR N 1.818338782 0.102445479 198 229 GLY N 1.726365553 0.088502908 199 230 VAL N 1.768885814 0.118296414 200 232 TYR N 1.835554463 0.194057217 201 233 VAL N 1.947052587 0.213291817 202 234 VAL N 1.993856406 0.162988211 203 235 ALA N 1.936745641 0.16360412 204 236 VAL N 1.979753259 0.231087149 205 237 MET N 2.149469135 0.239111793 206 238 SER N 2.015076322 0.167692362 207 239 ASP N 2.139710887 0.240605274 208 240 ARG N 2.179232985 0.341538651 209 241 ALA N 1.664923227 0.106273367 210 242 GLY N 1.532819466 0.081461087 211 243 GLY N 1.626443029 0.074789826 212 244 GLY N 1.350189161 0.048123121 213 245 TYR N 1.64913283 0.139550928 214 246 ASP N 1.669436419 0.120703452 215 247 ALA N 1.659145123 0.074919393 216 248 GLU N 1.78034217 0.131817536 217 250 ARG N 1.622120932 0.202405929 218 251 GLU N 1.799544027 0.18393464 219 252 ALA N 1.73154813 0.088585459 220 253 LEU N 1.828323546 0.171844038 221 254 LEU N 1.870668686 0.198775098 222 255 ALA N 1.714124511 0.113433013 223 256 GLU N 1.79913106 0.143200073 224 257 ALA N 1.860395054 0.142464932 225 258 ALA N 1.854306858 0.130744715 226 259 THR N 1.869870588 0.114298619 227 260 CYS N 1.687003139 0.191346844 228 261 VAL N 1.82497511 0.151747055 229 262 ALA N 1.53901882 0.071031271 230 263 GLY N 1.804391072 0.110312186 231 264 VAL N 1.795670591 0.120969164 232 265 LEU N 1.50457732 0.108986183 233 266 ALA N 1.108588496 0.016603868 stop_ save_ save_T2_CLA_850 _Saveframe_category T2_relaxation _Details 'T2 of 15N in backbone amides.' loop_ _Software_label $TOPSPIN $FuDa stop_ loop_ _Sample_label $sample_1 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 0.05371041 0.00406114 . . 2 4 ALA N 0.042870264 0.001703312 . . 3 5 ASP N 0.036636984 0.003042175 . . 4 6 ARG N 0.043368903 0.004261187 . . 5 7 PHE N 0.050318565 0.003701159 . . 6 8 ALA N 0.0481598 0.004515222 . . 7 9 GLU N 0.040934345 0.002451627 . . 8 10 LEU N 0.035944641 0.003083478 . . 9 11 GLU N 0.038142097 0.00397259 . . 10 12 ARG N 0.034824428 0.001922141 . . 11 13 ARG N 0.036371505 0.002840001 . . 12 14 TYR N 0.038214739 0.002898604 . . 13 15 ASP N 0.036656175 0.002083738 . . 14 16 ALA N 0.041525873 0.001690882 . . 15 17 ARG N 0.036971918 0.002533449 . . 16 18 LEU N 0.036609861 0.007119064 . . 17 19 GLY N 0.040975109 0.00285513 . . 18 20 VAL N 0.038884611 0.002983293 . . 19 21 TYR N 0.03429424 0.002623197 . . 20 22 VAL N 0.03068877 0.002823512 . . 21 24 ALA N 0.039347434 0.001349889 . . 22 25 THR N 0.039144508 0.001620382 . . 23 26 GLY N 0.040443481 0.004042624 . . 24 27 THR N 0.040470685 0.001931643 . . 25 28 THR N 0.041773328 0.001854506 . . 26 29 ALA N 0.042258686 0.001437419 . . 27 30 ALA N 0.042338196 0.001414274 . . 28 31 ILE N 0.035738975 0.003209163 . . 29 32 GLU N 0.042788386 0.002217031 . . 30 33 TYR N 0.034718255 0.002198194 . . 31 34 ARG N 0.030230114 0.002266667 . . 32 35 ALA N 0.034399072 0.001461157 . . 33 36 ASP N 0.040625674 0.001897728 . . 34 37 GLU N 0.039621182 0.001347417 . . 35 38 ARG N 0.042528566 0.002053612 . . 36 39 PHE N 0.040816336 0.003563039 . . 37 40 ALA N 0.041924 0.005261209 . . 38 40 ALA N 0.036570569 0.009516322 . . 39 42 CYS N 0.037366497 0.018241348 . . 40 45 PHE N 0.021156192 0.006886704 . . 41 46 LYS N 0.067547692 0.007772325 . . 42 47 ALA N 0.033876431 0.00311204 . . 43 49 LEU N 0.044449815 0.00225292 . . 44 50 VAL N 0.027640726 0.004731005 . . 45 51 ALA N 0.035909955 0.001889425 . . 46 52 ALA N 0.047481633 0.002225856 . . 47 53 VAL N 0.082072271 0.003311953 . . 48 54 LEU N 0.034023167 0.002558852 . . 49 55 HIS N 0.035320867 0.0038872 . . 50 56 GLN N 0.049291348 0.003763566 . . 51 57 ASN N 0.036709492 0.001400937 . . 52 59 LEU N 0.032390253 0.009174655 . . 53 60 THR N 0.039928286 0.002792878 . . 54 61 HIS N 0.076087138 0.004571972 . . 55 62 LEU N 0.03971466 0.003377301 . . 56 63 ASP N 0.039160822 0.001833755 . . 57 64 LYS N 0.037990882 0.003566145 . . 58 65 LEU N 0.03374003 0.004482206 . . 59 66 ILE N 0.032812597 0.006755221 . . 60 67 THR N 0.043057708 0.002632384 . . 61 68 TYR N 0.049565464 0.003061641 . . 62 69 THR N 0.031483367 0.004545349 . . 63 70 SER N 0.035423717 0.002243593 . . 64 71 ASP N 0.037960525 0.001418352 . . 65 74 ARG N 0.038383171 0.00731275 . . 66 74 ARG N 0.039608681 0.011551024 . . 67 75 SER N 0.041146066 0.006148991 . . 68 82 GLN N 0.038392671 0.004936364 . . 69 83 HIS N 0.038178019 0.004463024 . . 70 84 VAL N 0.043578765 0.002352956 . . 71 85 GLN N 0.03112003 0.001950144 . . 72 86 THR N 0.031345221 0.002359244 . . 73 87 GLY N 0.040443172 0.001757245 . . 74 88 MET N 0.035919302 0.002846755 . . 75 89 THR N 0.036656222 0.003303621 . . 76 90 ILE N 0.038746759 0.003840885 . . 77 91 GLY N 0.035446889 0.00462297 . . 78 92 GLN N 0.03851996 0.001520088 . . 79 93 LEU N 0.036009676 0.0058585 . . 80 94 CYS N 0.079130972 0.002810933 . . 81 95 ASP N 0.034778635 0.003507403 . . 82 96 ALA N 0.03423921 0.002838912 . . 83 97 ALA N 0.035303546 0.003678182 . . 84 97 ALA N 0.034905651 0.003274171 . . 85 99 ARG N 0.028735534 0.010762123 . . 86 102 ASP N 0.032050307 0.009302708 . . 87 102 ASP N 0.030065563 0.022092959 . . 88 105 ALA N 0.025834718 0.018612351 . . 89 106 ALA N 0.013190168 0.023940047 . . 90 107 ASN N 0.064781466 0.006393584 . . 91 108 LEU N 0.036455365 0.002272842 . . 92 109 LEU N 0.074155703 0.005035833 . . 93 110 LEU N 0.048859686 0.004895971 . . 94 111 ALA N 0.037766877 0.002491388 . . 95 112 ASP N 0.040935364 0.001637358 . . 96 113 LEU N 0.038470479 0.002116395 . . 97 114 GLY N 0.04650674 0.004628721 . . 98 115 GLY N 0.044084786 0.004504659 . . 99 117 GLY N 0.052833769 0.005718593 . . 100 118 GLY N 0.040254328 0.002053207 . . 101 120 THR N 0.035615589 0.00369182 . . 102 121 ALA N 0.035024086 0.001941939 . . 103 122 ALA N 0.036066239 0.003371271 . . 104 123 PHE N 0.037128568 0.002419654 . . 105 124 THR N 0.033643352 0.002462569 . . 106 125 GLY N 0.035886974 0.002738599 . . 107 126 TYR N 0.035165548 0.001869303 . . 108 127 LEU N 0.034369015 0.001982468 . . 109 128 ARG N 0.041307191 0.003748689 . . 110 129 SER N 0.037463438 0.001933876 . . 111 130 LEU N 0.041796776 0.001721219 . . 112 131 GLY N 0.032997446 0.00199053 . . 113 132 ASP N 0.035793814 0.001284704 . . 114 133 THR N 0.040238431 0.002147744 . . 115 134 VAL N 0.035146339 0.002787655 . . 116 135 SER N 0.034420076 0.005295257 . . 117 136 ARG N 0.025426918 0.00397986 . . 118 137 LEU N 0.03855687 0.002984035 . . 119 138 ASP N 0.034564662 0.011431539 . . 120 139 ALA N 0.033771783 0.005770397 . . 121 139 ALA N 0.036091742 0.010865186 . . 122 140 GLU N 0.059790853 0.003258607 . . 123 141 GLU N 0.030455313 0.008639918 . . 124 141 GLU N 0.025512349 0.008773113 . . 125 143 GLU N 0.039027967 0.006912191 . . 126 143 GLU N 0.031119196 0.007060843 . . 127 144 LEU N 0.026263053 0.004267794 . . 128 147 ASP N 0.029605933 0.007511064 . . 129 150 GLY N 0.041220009 0.003975041 . . 130 151 ASP N 0.040700228 0.001650371 . . 131 152 GLU N 0.038972697 0.002366255 . . 132 153 ARG N 0.042323708 0.001086412 . . 133 155 THR N 0.038019332 0.002425259 . . 134 156 THR N 0.041067939 0.00394992 . . 135 157 THR N 0.039449707 0.002081055 . . 136 159 HIS N 0.039640734 0.003109646 . . 137 160 ALA N 0.041717424 0.002006461 . . 138 161 ILE N 0.035260935 0.002558618 . . 139 162 ALA N 0.029939167 0.001598026 . . 140 163 LEU N 0.038359209 0.002054883 . . 141 164 VAL N 0.041065477 0.002166498 . . 142 165 LEU N 0.041235451 0.002824439 . . 143 166 GLN N 0.036014754 0.002856296 . . 144 167 GLN N 0.03691415 0.002132989 . . 145 168 LEU N 0.036849529 0.002582028 . . 146 169 VAL N 0.04141419 0.002254776 . . 147 170 LEU N 0.035693948 0.001215638 . . 148 171 GLY N 0.046233689 0.002049256 . . 149 172 ASN N 0.040448492 0.003588974 . . 150 173 ALA N 0.038256996 0.001497192 . . 151 174 LEU N 0.035440835 0.003003723 . . 152 177 ASP N 0.039559034 0.001432337 . . 153 178 LYS N 0.049948717 0.002946668 . . 154 179 ARG N 0.038813085 0.002721409 . . 155 180 ALA N 0.039647305 0.001880045 . . 156 181 LEU N 0.037398973 0.002026403 . . 157 182 LEU N 0.040445021 0.002687182 . . 158 183 THR N 0.037901942 0.004888274 . . 159 184 ASP N 0.039512057 0.003117333 . . 160 185 TRP N 0.039487402 0.001725025 . . 161 186 MET N 0.039271302 0.003031059 . . 162 187 ALA N 0.029893017 0.003513823 . . 163 187 ALA N 0.034700343 0.007898334 . . 164 188 ARG N 0.039579243 0.002580742 . . 165 192 GLY N 0.02715981 0.010260326 . . 166 193 ALA N 0.070862647 0.008073325 . . 167 194 LYS N 0.041519973 0.002708325 . . 168 195 ARG N 0.037818933 0.003019605 . . 169 196 ILE N 0.025950485 0.007486839 . . 170 197 ARG N 0.030804283 0.009579049 . . 171 198 ALA N 0.037725711 0.001933852 . . 172 199 GLY N 0.036252651 0.00308724 . . 173 200 PHE N 0.039517381 0.001728372 . . 174 202 ALA N 0.04359788 0.001219231 . . 175 203 ASP N 0.036894851 0.001090934 . . 176 204 TRP N 0.040878459 0.002095912 . . 177 205 LYS N 0.038286441 0.002685084 . . 178 206 VAL N 0.055028471 0.003704938 . . 179 207 ILE N 0.032447182 0.004583255 . . 180 208 ASP N 0.041822435 0.002852376 . . 181 209 LYS N 0.027335904 0.016607726 . . 182 214 ASP N 0.104222705 0.008471761 . . 183 215 TYR N 0.043245251 0.008806709 . . 184 215 TYR N 0.035335058 0.009405969 . . 185 216 GLY N 0.033385995 0.00776205 . . 186 216 GLY N 0.032121572 0.004776335 . . 187 217 ARG N 0.042158332 0.002845448 . . 188 218 ALA N 0.042479325 0.002373824 . . 189 219 ASN N 0.04152174 0.011392761 . . 190 220 ASP N 0.04053451 0.003323807 . . 191 222 ALA N 0.034515143 0.004387988 . . 192 223 VAL N 0.046613232 0.007198075 . . 193 223 VAL N 0.061712591 0.008391131 . . 194 224 VAL N 0.036343056 0.005596641 . . 195 225 TRP N 0.046531308 0.0043822 . . 196 226 SER N 0.037591213 0.003428461 . . 197 228 THR N 0.044268998 0.002124208 . . 198 229 GLY N 0.041794171 0.001599248 . . 199 230 VAL N 0.037515061 0.001988735 . . 200 232 TYR N 0.040385581 0.003204617 . . 201 233 VAL N 0.038485439 0.003473201 . . 202 234 VAL N 0.039425204 0.002174703 . . 203 235 ALA N 0.034711888 0.003368096 . . 204 236 VAL N 0.035922752 0.002413584 . . 205 237 MET N 0.03740371 0.003529925 . . 206 238 SER N 0.034948127 0.002443776 . . 207 239 ASP N 0.032257442 0.002782143 . . 208 240 ARG N 0.037253878 0.004257825 . . 209 241 ALA N 0.045668043 0.001704943 . . 210 242 GLY N 0.043685411 0.001823392 . . 211 243 GLY N 0.044225562 0.001596459 . . 212 244 GLY N 0.046040504 0.001374755 . . 213 245 TYR N 0.040704152 0.002522587 . . 214 246 ASP N 0.039137866 0.002549447 . . 215 247 ALA N 0.036415047 0.001316806 . . 216 248 GLU N 0.03815657 0.002750295 . . 217 250 ARG N 0.044902544 0.004883868 . . 218 251 GLU N 0.039307403 0.003812373 . . 219 252 ALA N 0.036282348 0.001781024 . . 220 253 LEU N 0.038018983 0.00349957 . . 221 254 LEU N 0.035788867 0.00313981 . . 222 255 ALA N 0.037451402 0.00242391 . . 223 256 GLU N 0.038276565 0.002977706 . . 224 257 ALA N 0.034896424 0.002647176 . . 225 258 ALA N 0.037660754 0.002194981 . . 226 259 THR N 0.040059067 0.002374153 . . 227 260 CYS N 0.037367291 0.002312663 . . 228 261 VAL N 0.040374006 0.003414613 . . 229 262 ALA N 0.055409067 0.002006056 . . 230 263 GLY N 0.04343258 0.002487305 . . 231 264 VAL N 0.034741553 0.003548671 . . 232 265 LEU N 0.047962617 0.003312228 . . 233 266 ALA N 0.065653073 0.000997879 . . stop_ save_ save_CPMG_CLA_850 _Saveframe_category T2_relaxation _Details 'Dispersion of 15N R2 in backbone amides.' loop_ _Software_label $TOPSPIN $FuDa stop_ loop_ _Sample_label $sample_1 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 5 ASP N . . -1.077535 0.2447737 2 6 ARG N . . -0.876575 0.6031735 3 7 PHE N . . -1.14733 1.302752 4 8 ALA N . . -0.3878 0.8678644 5 9 GLU N . . -1.823235 1.321628 6 10 LEU N . . -1.110235 2.593131 7 12 ARG N . . -0.30562 0.253403 8 13 ARG N . . -0.572605 1.368257 9 14 TYR N . . -0.819485 0.9840115 10 15 ASP N . . 0.00157 0.5969944 11 16 ALA N . . 0.465745 1.424942 12 17 ARG N . . -0.879365 1.414582 13 18 LEU N . . -0.156655 1.607133 14 19 GLY N . . -0.461015 1.250977 15 20 VAL N . . -0.934225 1.599401 16 21 TYR N . . -0.410515 1.857494 17 22 VAL N . . -0.773085 0.5412865 18 24 ALA N . . 0.604925 0.7008661 19 25 THR N . . 0.06758 0.9060628 20 26 GLY N . . -0.11388 2.670158 21 27 THR N . . -1.34799 0.4536045 22 28 THR N . . -0.615985 0.6799555 23 29 ALA N . . 0.18917 0.78537 24 30 ALA N . . -0.66394 0.3703 25 31 ILE N . . -0.226525 1.410171 26 32 GLU N . . -0.45665 1.059712 27 33 TYR N . . 0.043285 0.7580167 28 34 ARG N . . 1.1789 1.100907 29 35 ALA N . . -0.59427 0.8189334 30 36 ASP N . . -0.428945 0.7095615 31 37 GLU N . . -0.80049 0.6310921 32 38 ARG N . . -0.147905 1.564798 33 39 PHE N . . 0.52309 1.477745 34 40 ALA N . . -2.20208 4.446398 35 42 CYS N . . 5.129525 2.798501 36 45 PHE N . . 2.551405 1.245703 37 47 ALA N . . 0.699925 1.419319 38 49 LEU N . . 0.724845 1.300398 39 50 VAL N . . -4.294005 2.305147 40 50 VAL N . . -0.16427 1.038957 41 51 ALA N . . -0.54469 1.637944 42 52 ALA N . . -0.360865 0.7665234 43 53 VAL N . . -1.578455 1.552334 44 53 VAL N . . -0.207805 1.165355 45 54 LEU N . . 0.38082 1.117601 46 55 HIS N . . -1.37542 0.5696195 47 56 GLN N . . -0.84628 1.90349 48 57 ASN N . . -0.91783 1.007977 49 59 LEU N . . -3.03296 1.540917 50 60 THR N . . -0.923455 0.7268107 51 61 HIS N . . -0.662725 1.300468 52 62 LEU N . . -0.11855 1.838421 53 63 ASP N . . -0.946265 0.8207624 54 64 LYS N . . -0.19923 1.22016 55 65 LEU N . . 0.162055 1.602398 56 66 ILE N . . 0.603645 2.347511 57 68 TYR N . . 1.10541 1.946036 58 69 THR N . . 1.69412 1.796521 59 70 SER N . . -0.483545 1.026816 60 74 ARG N . . -3.196905 9.994798 61 74 ARG N . . 4.882045 3.186045 62 75 SER N . . 1.562315 1.438191 63 82 GLN N . . 2.25137 1.935522 64 83 HIS N . . 0.669465 0.7698379 65 84 VAL N . . -0.7383 0.2350684 66 85 GLN N . . 1.50727 0.846001 67 86 THR N . . 2.42587 1.174691 68 87 GLY N . . -0.66432 1.329507 69 88 MET N . . 2.22185 0.8140079 70 89 THR N . . 0.117455 0.9819976 71 90 ILE N . . -0.037775 0.9519516 72 91 GLY N . . 0.503875 2.797437 73 93 LEU N . . 1.08151 0.2710059 74 94 CYS N . . 1.20794 1.362572 75 95 ASP N . . -0.078935 0.707206 76 96 ALA N . . 0.221535 0.736987 77 97 ALA N . . 3.803345 3.339252 78 97 ALA N . . 0.812365 1.172373 79 99 ARG N . . 1.37455 3.362653 80 102 ASP N . . -0.598045 3.177151 81 102 ASP N . . 5.820465 3.227412 82 105 ALA N . . 2.180225 4.897072 83 106 ALA N . . -1.19534 7.745054 84 107 ASN N . . 1.82173 0.8672649 85 108 LEU N . . 1.09605 2.710987 86 109 LEU N . . 0.30014 0.8462088 87 110 LEU N . . -0.283265 2.487068 88 111 ALA N . . -0.028825 1.471585 89 114 GLY N . . -1.268885 0.7150162 90 115 GLY N . . -0.654945 0.5473002 91 117 GLY N . . -1.368795 1.782778 92 118 GLY N . . -0.069655 0.7600572 93 120 THR N . . -1.18768 0.9876595 94 120 THR N . . -1.703455 4.233225 95 121 ALA N . . -0.078555 0.854023 96 123 PHE N . . 0.36638 1.898305 97 124 THR N . . -0.057045 1.31711 98 125 GLY N . . -1.10268 0.5194586 99 126 TYR N . . 0.077065 0.4007119 100 127 LEU N . . -0.03689 0.941827 101 128 ARG N . . -0.49441 1.4689 102 129 SER N . . 0.106115 1.000082 103 130 LEU N . . 1.50346 1.703363 104 131 GLY N . . -0.5982 0.7443316 105 132 ASP N . . -1.6952 1.358795 106 133 THR N . . -1.003865 0.3542411 107 134 VAL N . . 1.01522 0.9681802 108 135 SER N . . 0.967875 2.107473 109 136 ARG N . . 5.141435 1.603522 110 137 LEU N . . 2.720385 1.332181 111 138 ASP N . . -1.86813 3.39637 112 139 ALA N . . 5.711805 2.762628 113 139 ALA N . . 3.44315 6.495689 114 140 GLU N . . 0.995635 0.6932086 115 141 GLU N . . 5.413315 1.752298 116 143 GLU N . . 2.950685 3.959259 117 143 GLU N . . 6.123725 2.307391 118 144 LEU N . . 2.388795 2.305019 119 147 ASP N . . -1.850795 2.167004 120 150 GLY N . . -0.02055 0.4707356 121 151 ASP N . . 0.89011 1.079134 122 152 GLU N . . 0.91041 0.4349147 123 153 ARG N . . -1.010815 1.968558 124 155 THR N . . 3.118755 1.15723 125 156 THR N . . -0.083035 0.6732019 126 157 THR N . . 1.286795 0.5111072 127 159 HIS N . . -3.12924 1.209381 128 161 ILE N . . 1.215845 0.2350609 129 162 ALA N . . -0.832355 1.081881 130 163 LEU N . . -0.311825 0.9049824 131 164 VAL N . . 1.033395 1.154608 132 165 LEU N . . -0.265935 1.794896 133 166 GLN N . . -0.08773 1.377122 134 167 GLN N . . -0.52492 1.214192 135 168 LEU N . . -1.45827 0.8616828 136 169 VAL N . . -0.39776 0.556576 137 170 LEU N . . 0.625675 1.075036 138 171 GLY N . . -1.154385 0.3591672 139 172 ASN N . . -1.926915 1.096413 140 173 ALA N . . -0.682925 0.9768992 141 174 LEU N . . -0.525 0.6317048 142 177 ASP N . . -0.267425 0.3116076 143 178 LYS N . . 0.69485 0.8217416 144 179 ARG N . . 0.25477 1.532065 145 181 LEU N . . -0.267985 1.355083 146 182 LEU N . . -0.70864 1.001605 147 183 THR N . . 0.45736 0.8347599 148 184 ASP N . . 0.62352 1.13287 149 186 MET N . . 0.446675 1.116312 150 187 ALA N . . 1.370305 0.6575801 151 188 ARG N . . -0.231035 0.706814 152 192 GLY N . . -7.523305 8.945574 153 194 LYS N . . -0.03706 1.183833 154 195 ARG N . . 0.5408 0.7311151 155 197 ARG N . . -0.891525 4.692814 156 198 ALA N . . -0.418765 0.7455021 157 199 GLY N . . -0.279665 1.35831 158 200 PHE N . . 0.20385 0.415 159 202 ALA N . . -0.3559 1.294458 160 203 ASP N . . -0.84012 0.614354 161 204 TRP N . . -0.117235 1.234518 162 207 ILE N . . 2.066935 1.457121 163 209 LYS N . . -0.834065 2.993376 164 215 TYR N . . -3.19459 11.29395 165 215 TYR N . . 2.714735 5.699892 166 216 GLY N . . 1.33568 2.594749 167 216 GLY N . . -5.71849 4.670601 168 217 ARG N . . 1.32576 0.9648773 169 219 ASN N . . -1.12485 1.323789 170 220 ASP N . . 0.21422 0.9686899 171 222 ALA N . . 8.07888 15.38558 172 222 ALA N . . 3.17353 1.373004 173 223 VAL N . . -2.73256 3.401905 174 223 VAL N . . 1.844845 1.883372 175 224 VAL N . . -1.89572 2.579143 176 225 TRP N . . 0.611535 2.43501 177 226 SER N . . -0.448135 1.948495 178 228 THR N . . -1.123075 1.244962 179 229 GLY N . . 0.17014 1.61328 180 230 VAL N . . 0.391175 1.230447 181 232 TYR N . . 0.09334 0.6306516 182 233 VAL N . . 0.57006 1.400795 183 234 VAL N . . -0.287455 1.596734 184 235 ALA N . . -0.96661 0.903329 185 237 MET N . . -0.76723 1.63784 186 238 SER N . . -1.06875 0.6437942 187 239 ASP N . . 1.06872 1.765142 188 241 ALA N . . -0.0494 1.436889 189 242 GLY N . . -1.079745 1.025537 190 243 GLY N . . -0.167115 0.7020757 191 244 GLY N . . -0.71904 0.7132967 192 246 ASP N . . 3.986985 0.8150669 193 247 ALA N . . 0.831075 0.9278025 194 248 GLU N . . 1.617945 1.47855 195 250 ARG N . . 0.67858 2.504687 196 251 GLU N . . 0.87849 0.7575875 197 252 ALA N . . 0.21123 0.4450965 198 253 LEU N . . 0.103665 1.762074 199 254 LEU N . . -0.92807 0.8377138 200 255 ALA N . . 0.364195 0.8675538 201 256 GLU N . . -0.49028 0.6960854 202 257 ALA N . . 0.03795 1.215488 203 258 ALA N . . -0.955305 1.403207 204 259 THR N . . -1.226305 0.9118977 205 260 CYS N . . -0.703865 1.117637 206 263 GLY N . . -0.232905 0.750782 207 264 VAL N . . -1.00356 0.3901105 208 266 ALA N . . -0.1219535 0.421563 stop_ save_ save_NOE_CLA_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 0.707272568 0.018102144 4 ALA 0.771325897 0.010529353 5 ASP 0.784249065 0.017995254 6 ARG 0.843230395 0.02117046 7 PHE 0.761454447 0.019221863 8 ALA 0.914864329 0.027015204 9 GLU 0.774839236 0.01641886 10 LEU 0.79317941 0.028414381 11 GLU 0.898205242 0.023436625 12 ARG 0.878253708 0.019284319 13 ARG 0.858927103 0.021471289 14 TYR 0.941502261 0.022307648 15 ASP 0.890850808 0.019799422 16 ALA 0.873404839 0.014172459 17 ARG 0.911043566 0.031627301 18 LEU 0.832216746 0.041261413 19 GLY 0.905231479 0.02519229 20 VAL 0.906759321 0.026515484 21 TYR 0.884045189 0.020785719 22 VAL 0.837572205 0.029725938 24 ALA 0.806431872 0.015082864 25 THR 0.828594965 0.016825998 26 GLY 0.647803517 0.02301002 27 THR 0.726959883 0.017798464 28 THR 0.700376658 0.014841467 29 ALA 0.716593379 0.013155801 30 ALA 0.847023247 0.014922419 31 ILE 0.826701666 0.031660374 32 GLU 0.871983138 0.018799712 33 TYR 0.791453338 0.0205034 34 ARG 0.865130791 0.022630576 35 ALA 0.97604828 0.016925179 36 ASP 0.95213839 0.018449373 37 GLU 1.007348434 0.015762415 38 ARG 0.904360469 0.018860547 39 PHE 0.923432664 0.026697586 40 ALA 0.865914641 0.038115726 40 ALA 0.76870319 0.05231866 42 CYS 0.879852427 0.099307601 42 CYS 1.616900535 1.579178789 45 PHE 0.786957598 0.054960737 46 LYS 0.567090359 0.028531595 47 ALA 0.928643127 0.02677609 49 LEU 0.883217399 0.015974495 50 VAL 0.974055917 0.041919898 50 VAL 1.947589081 0.349335385 51 ALA 0.954490753 0.019967344 52 ALA 0.856061266 0.020823029 53 VAL 0.578474109 0.013202225 53 VAL 1.513242124 0.085988725 54 LEU 0.940937551 0.022495413 55 HIS 0.844502858 0.039398141 55 HIS 1.992874962 0.309961315 56 GLN 0.719152329 0.016500074 57 ASN 0.846561296 0.013996611 59 LEU 0.820171722 0.048675762 60 THR 0.82167055 0.019997026 61 HIS 0.805613397 0.028293183 62 LEU 0.798409971 0.022568109 63 ASP 0.892537267 0.018880931 64 LYS 0.810431876 0.022019612 65 LEU 0.821200316 0.030044801 66 ILE 0.959235685 0.04868996 67 THR 0.864171289 0.019421687 68 TYR 0.795330743 0.026480713 69 THR 0.920641594 0.041190452 70 SER 0.920791336 0.024926208 71 ASP 0.895791581 0.014940265 74 ARG 0.710137985 0.045357576 74 ARG 0.725773434 0.062297824 75 SER 0.895005957 0.03988613 82 GLN 0.758342551 0.026520635 83 HIS 0.824212256 0.027293645 84 VAL 0.788215896 0.016760439 85 GLN 0.813731115 0.019557353 86 THR 0.784537247 0.024237424 87 GLY 0.846411289 0.016691552 88 MET 0.865230597 0.025933639 89 THR 0.848453064 0.02690584 90 ILE 0.888411277 0.027660918 91 GLY 0.91711794 0.043699473 92 GLN 0.944159613 0.019056059 93 LEU 0.844963134 0.033030458 94 CYS 0.85061898 0.023110796 95 ASP 0.934614489 0.026484822 96 ALA 0.85930183 0.024463726 97 ALA 0.851091336 0.033383618 97 ALA 0.874757865 0.032551536 99 ARG 0.975554798 0.0775194 102 ASP 0.824154246 0.070782987 102 ASP 0.969730905 0.098703962 105 ALA 0.836109033 0.077875579 106 ALA 1.092216589 0.131902836 107 ASN 0.907784074 0.041261681 108 LEU 0.762052873 0.023896526 109 LEU 0.711701965 0.029892283 110 LEU 0.865244571 0.036246637 111 ALA 0.873566093 0.020177943 112 ASP 0.959613256 0.013229923 113 LEU 0.888069267 0.01983966 114 GLY 0.929685483 0.034564964 115 GLY 0.774558733 0.024810786 117 GLY 0.71254464 0.02673455 118 GLY 0.7231685 0.016800316 120 THR 1.011338899 0.043160591 120 THR 1.83243817 0.316929121 121 ALA 0.946409783 0.021649676 122 ALA 0.884706425 0.030226408 122 ALA 1.665628839 0.398576836 123 PHE 0.923093656 0.020187891 124 THR 0.883587544 0.025632087 125 GLY 0.896722547 0.027417297 126 TYR 0.953930793 0.018007397 127 LEU 0.872219046 0.020197759 128 ARG 1.002875452 0.02492093 129 SER 0.853638267 0.019110392 130 LEU 0.781775422 0.013265949 131 GLY 0.85555473 0.023340046 132 ASP 0.895578986 0.011976231 133 THR 0.873938625 0.019978961 134 VAL 0.977117546 0.029150381 135 SER 0.818012228 0.03483529 136 ARG 0.926793618 0.038053599 137 LEU 1.019394163 0.031258112 138 ASP 0.568426026 0.060114758 139 ALA 0.827610083 0.056607585 139 ALA 0.91042458 0.072061185 140 GLU 0.858949265 0.025724491 141 GLU 0.800586686 0.057281137 141 GLU 0.807281801 0.090039574 143 GLU 0.759279358 0.047391982 143 GLU 0.799273823 0.062753922 144 LEU 0.48262996 0.02420721 147 ASP 0.835910913 0.054692568 150 GLY 0.921732982 0.032336985 151 ASP 1.098114174 0.019608092 152 GLU 0.830611332 0.019877647 153 ARG 0.869754704 0.011269852 155 THR 0.975807007 0.024495134 156 THR 0.823702162 0.028149715 157 THR 0.921167778 0.020112104 159 HIS 0.874224544 0.024807021 160 ALA 0.979684925 0.016424055 161 ILE 0.798522389 0.025385456 162 ALA 0.882942874 0.016551509 163 LEU 0.868921361 0.020182893 164 VAL 0.854930015 0.017250512 165 LEU 0.886116609 0.027204942 166 GLN 0.93958391 0.022136441 167 GLN 0.739179566 0.016018561 168 LEU 0.878353027 0.024510217 169 VAL 0.899557865 0.021093515 170 LEU 0.860532546 0.01125929 171 GLY 0.802489448 0.017229343 172 ASN 0.842757479 0.024936977 173 ALA 0.914936387 0.016529172 174 LEU 0.870773314 0.026445803 177 ASP 0.852478569 0.01460586 178 LYS 0.897762691 0.020142863 179 ARG 0.900738882 0.029239692 180 ALA 0.818069116 0.014091185 181 LEU 0.915751846 0.015291558 182 LEU 0.933467934 0.024430215 183 THR 0.911509522 0.032547251 184 ASP 0.90741967 0.024112578 185 TRP 0.909254119 0.016474706 186 MET 0.912373713 0.028418513 187 ALA 0.900530924 0.036433354 187 ALA 0.820394207 0.046306373 188 ARG 0.889570169 0.023859978 192 GLY 0.795256661 0.07766725 193 ALA 0.726040887 0.049784734 194 LYS 0.865488964 0.020659408 195 ARG 0.92028588 0.027357978 196 ILE 0.946355582 0.052342679 197 ARG 0.804803372 0.068999723 198 ALA 0.863832084 0.017882526 199 GLY 0.957562918 0.028522173 200 PHE 0.765412847 0.014117494 202 ALA 0.875392169 0.014702165 203 ASP 0.896225963 0.016705877 204 TRP 0.871933631 0.017447415 205 LYS 0.933785687 0.028772727 206 VAL 0.816902999 0.027271943 207 ILE 0.888367985 0.038329867 208 ASP 0.909601381 0.019964542 208 ASP 1.683468892 0.125516977 209 LYS 0.840942776 0.101760519 214 ASP 0.647577967 0.027746867 215 TYR 0.754677893 0.054215491 215 TYR 0.738645046 0.057818443 216 GLY 0.898280001 0.059357713 216 GLY 0.83993685 0.041501947 217 ARG 0.862194522 0.02409386 218 ALA 1.000419455 0.034123452 218 ALA 1.701807636 0.284089206 219 ASN 0.828653825 0.054756449 220 ASP 0.970821691 0.033763257 222 ALA 0.785489075 0.039537356 222 ALA 1.698669874 1.459214324 222 ALA 1.892406943 0.32584818 223 VAL 0.922013301 0.043687163 223 VAL 0.830086504 0.045274489 224 VAL 0.857432938 0.04909746 225 TRP 0.862474017 0.035585946 226 SER 0.866826637 0.027962622 228 THR 0.767965146 0.017492855 229 GLY 0.86164337 0.014866804 230 VAL 0.79698443 0.017203244 232 TYR 0.873445851 0.025044244 233 VAL 0.902796743 0.026491345 234 VAL 0.844164744 0.022896804 235 ALA 0.857045753 0.028610338 236 VAL 0.884796557 0.022539665 237 MET 0.942926285 0.028003468 238 SER 0.954272964 0.024223865 239 ASP 0.974163658 0.033765727 240 ARG 0.912017448 0.030826982 241 ALA 0.749216186 0.012509485 242 GLY 0.83093013 0.016639425 243 GLY 0.788617885 0.013814797 244 GLY 0.894284218 0.01418342 245 TYR 0.924495258 0.02282113 246 ASP 0.865602587 0.02473167 247 ALA 0.80600529 0.014462317 248 GLU 0.792358175 0.023909057 250 ARG 0.774664334 0.030448857 251 GLU 0.837061992 0.02386028 252 ALA 0.884611623 0.016626665 253 LEU 0.956982891 0.02844205 254 LEU 0.852262101 0.024415332 255 ALA 0.848589708 0.018714699 256 GLU 0.902707598 0.026426373 257 ALA 0.828448157 0.023064944 258 ALA 0.871411717 0.02062138 259 THR 0.854960742 0.017436213 260 CYS 0.90203909 0.016798995 261 VAL 0.837121461 0.022575658 262 ALA 0.809271474 0.015942937 263 GLY 0.875557896 0.020485499 264 VAL 0.888374544 0.022555679 265 LEU 0.870076286 0.020360472 266 ALA 0.640443673 0.006861412 stop_ save_ save_order_parameter_list_CLA _Saveframe_category S2_parameters _Details 'Obtained from Lipari-Szabo analysis of T1, T2 and NOE data on one magnetic field.' loop_ _Software_label $FuDa stop_ loop_ _Sample_label $sample_1 $sample_1 $sample_1 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 4 ALA N TM2 0.912 0.00632 5.07E-10 3.36E-11 . . . . . . . . . . 5 ASP N TM2 0.961 0.00828 2.04E-10 1.36E-10 . . . . . . . . . . 6 ARG N TM2 0.938 0.0128 6.55E-10 1.22E-10 . . . . . . . . . . 7 PHE N TM2 0.827 0.0209 1.91E-11 3.52E-12 . . . . . . . . . . 8 ALA N TM2 0.895 0.0253 5.27E-12 4.98E-12 . . . . . . . . . . 9 GLU N TM2 0.913 0.0115 5.30E-10 6.28E-11 . . . . . . . . . . 11 GLU N TM2 0.946 0.0294 9.76E-12 1.01E-11 . . . . . . . . . . 12 ARG N TM2 0.989 0.00525 1.55E-10 5.71E-10 . . . . . . . . . . 14 TYR N TM1 0.954 0.0253 . . . . . . . . . . . . 15 ASP N TM2 0.948 0.0207 1.17E-11 8.97E-12 . . . . . . . . . . 16 ALA N TM2 0.901 0.0144 1.09E-11 3.25E-12 . . . . . . . . . . 17 ARG N TM2 0.953 0.026 5.12E-12 1.36E-11 . . . . . . . . . . 18 LEU N TM2 0.95 0.0703 4.03E-11 6.95E-11 . . . . . . . . . . 19 GLY N TM2 0.895 0.0263 3.87E-12 4.71E-12 . . . . . . . . . . 20 VAL N TM2 0.951 0.0292 8.50E-12 1.20E-11 . . . . . . . . . . 21 TYR N TM2 0.99 0.0189 1.04E-10 4.43E-10 . . . . . . . . . . 22 VAL N TM3 0.968 0.0497 . . . . . . . . . . . . 24 ALA N TM2 0.922 0.0135 3.27E-11 7.78E-12 . . . . . . . . . . 25 THR N TM2 0.926 0.0153 2.74E-11 7.88E-12 . . . . . . . . . . 26 GLY N TM2 0.889 0.0234 3.55E-10 8.24E-11 . . . . . . . . . . 27 THR N TM2 0.907 0.0118 4.27E-10 5.52E-11 . . . . . . . . . . 28 THR N TM2 0.887 0.0154 4.36E-11 8.22E-12 . . . . . . . . . . 29 ALA N TM2 0.879 0.0122 3.70E-11 5.23E-12 . . . . . . . . . . 30 ALA N TM2 0.93 0.0115 2.95E-11 6.93E-12 . . . . . . . . . . 31 ILE N TM2 0.955 0.0344 4.55E-11 4.44E-11 . . . . . . . . . . 32 GLU N TM2 0.859 0.0179 7.27E-12 2.67E-12 . . . . . . . . . . 33 TYR N TM2 0.916 0.0239 3.06E-11 1.12E-11 . . . . . . . . . . 34 ARG N TM3 0.96 0.0412 . . . . . . . . . . . . 35 ALA N TM3 0.93 0.0226 . . . . . . . . . . . . 36 ASP N TM3 0.837 0.0254 . . . . . . . . . . . . 37 GLU N TM1 0.947 0.0135 . . . . . . . . . . . . 38 ARG N TM2 0.853 0.0172 2.82E-12 2.35E-12 . . . . . . . . . . 39 PHE N TM2 0.897 0.0324 3.84E-13 4.99E-12 . . . . . . . . . . 40 ALA N TM2 0.879 0.0492 9.61E-12 7.54E-12 . . . . . . . . . . 40 ALA N TM2 0.896 0.0429 1.18E-11 8.81E-12 . . . . . . . . . . 42 CYS N TM2 0.952 0.133 9.74E-10 2.14E-09 . . . . . . . . . . 46 LYS N TM2 0.586 0.0296 1.23E-11 1.84E-12 . . . . . . . . . . 47 ALA N TM3 0.961 0.0475 . . . . . . . . . . . . 49 LEU N TM2 0.859 0.018 6.32E-12 2.27E-12 . . . . . . . . . . 50 VAL N TM3 0.956 0.0873 . . . . . . . . . . . . 52 ALA N TM2 0.821 0.0161 8.53E-12 2.30E-12 . . . . . . . . . . 53 VAL N TM2 0.486 0.00865 8.03E-12 4.25E-13 . . . . . . . . . . 54 LEU N TM3 0.975 0.0464 . . . . . . . . . . . . 55 HIS N TM2 0.972 0.0426 6.47E-11 1.42E-10 . . . . . . . . . . 56 GLN N TM2 0.854 0.0212 2.95E-11 5.74E-12 . . . . . . . . . . 57 ASN N TM2 0.962 0.0142 4.47E-11 2.14E-11 . . . . . . . . . . 60 THR N TM2 0.941 0.0138 5.33E-10 1.19E-10 . . . . . . . . . . 61 HIS N TM2 0.518 0.0141 3.36E-12 7.29E-13 . . . . . . . . . . 62 LEU N TM2 0.928 0.0165 5.34E-10 1.12E-10 . . . . . . . . . . 63 ASP N TM2 0.951 0.0166 1.56E-11 9.34E-12 . . . . . . . . . . 64 LYS N TM2 0.945 0.0281 4.69E-11 3.06E-11 . . . . . . . . . . 65 LEU N TM2 0.963 0.0326 6.48E-11 8.10E-11 . . . . . . . . . . 66 ILE N TM3 0.897 0.0811 . . . . . . . . . . . . 67 THR N TM2 0.895 0.019 1.27E-11 4.31E-12 . . . . . . . . . . 68 TYR N TM2 0.826 0.0191 1.69E-11 3.61E-12 . . . . . . . . . . 69 THR N TM3 0.985 0.0668 . . . . . . . . . . . . 71 ASP N TM2 0.978 0.0146 3.46E-11 2.95E-11 . . . . . . . . . . 74 ARG N TM2 0.936 0.0368 2.39E-10 2.87E-10 . . . . . . . . . . 74 ARG N TM2 0.904 0.0541 4.15E-10 2.33E-10 . . . . . . . . . . 75 SER N TM2 0.947 0.0234 1.09E-09 6.03E-10 . . . . . . . . . . 82 GLN N TM2 0.955 0.00935 1.44E-10 2.39E-10 . . . . . . . . . . 83 HIS N TM2 0.942 0.0404 3.80E-11 3.28E-11 . . . . . . . . . . 84 VAL N TM2 0.901 0.0187 3.07E-11 7.75E-12 . . . . . . . . . . 86 THR N TM3 0.98 0.0486 . . . . . . . . . . . . 87 GLY N TM2 0.914 0.0167 1.95E-11 5.75E-12 . . . . . . . . . . 88 MET N TM2 0.982 0.0175 2.76E-10 4.89E-10 . . . . . . . . . . 89 THR N TM2 0.977 0.0173 2.70E-10 3.65E-10 . . . . . . . . . . 92 GLN N TM1 0.944 0.0167 . . . . . . . . . . . . 93 LEU N TM2 0.963 0.0269 4.74E-10 3.56E-10 . . . . . . . . . . 94 CYS N TM2 0.472 0.00804 1.80E-12 4.65E-13 . . . . . . . . . . 95 ASP N TM3 0.979 0.0534 . . . . . . . . . . . . 96 ALA N TM2 0.984 0.00919 1.43E-10 5.16E-10 . . . . . . . . . . 102 ASP N TM4 0.969 0.0752 2.69E-10 1.20E-09 . . . . . . . . . . 107 ASN N TM2 0.592 0.0265 9.44E-13 1.29E-12 . . . . . . . . . . 108 LEU N TM2 0.938 0.016 3.77E-10 1.12E-10 . . . . . . . . . . 109 LEU N TM2 0.524 0.0164 5.76E-12 8.83E-13 . . . . . . . . . . 110 LEU N TM2 0.808 0.034 6.70E-12 3.66E-12 . . . . . . . . . . 112 ASP N TM1 0.913 0.0146 . . . . . . . . . . . . 113 LEU N TM2 0.958 0.0213 1.99E-11 1.45E-11 . . . . . . . . . . 114 GLY N TM2 0.855 0.0321 1.05E-12 4.35E-12 . . . . . . . . . . 115 GLY N TM2 0.872 0.0152 6.82E-10 7.05E-11 . . . . . . . . . . 117 GLY N TM2 0.814 0.0313 2.29E-11 5.62E-12 . . . . . . . . . . 122 ALA N TM2 0.97 0.0305 8.12E-10 7.37E-10 . . . . . . . . . . 124 THR N TM2 0.991 0.0132 1.31E-10 8.83E-10 . . . . . . . . . . 125 GLY N TM2 0.992 0.0233 9.94E-11 6.47E-10 . . . . . . . . . . 127 LEU N TM4 0.986 0.0114 1.99E-10 6.31E-10 . . . . . . . . . . 128 ARG N TM1 0.931 0.0304 . . . . . . . . . . . . 129 SER N TM2 0.962 0.0099 5.28E-10 1.40E-10 . . . . . . . . . . 130 LEU N TM2 0.892 0.0143 2.78E-11 4.99E-12 . . . . . . . . . . 131 GLY N TM2 0.984 0.0157 1.11E-10 2.97E-10 . . . . . . . . . . 132 ASP N TM2 0.991 0.0132 8.27E-11 2.18E-10 . . . . . . . . . . 133 THR N TM2 0.896 0.0192 9.62E-12 4.11E-12 . . . . . . . . . . 138 ASP N TM2 0.904 0.029 1.68E-10 3.50E-10 . . . . . . . . . . 139 ALA N TM2 0.962 0.0673 5.29E-11 1.24E-10 . . . . . . . . . . 139 ALA N TM2 0.973 0.0627 9.06E-11 4.17E-10 . . . . . . . . . . 140 GLU N TM2 0.664 0.0147 3.98E-12 1.15E-12 . . . . . . . . . . 143 GLU N TM2 0.89 0.0635 3.05E-11 2.28E-11 . . . . . . . . . . 143 GLU N TM2 0.914 0.0353 4.90E-10 1.85E-10 . . . . . . . . . . 144 LEU N TM2 0.778 0.0337 4.13E-10 4.81E-11 . . . . . . . . . . 150 GLY N TM2 0.895 0.0316 8.92E-13 5.89E-12 . . . . . . . . . . 152 GLU N TM2 0.934 0.0225 3.07E-11 1.35E-11 . . . . . . . . . . 153 ARG N TM2 0.888 0.00979 1.09E-11 2.21E-12 . . . . . . . . . . 156 THR N TM2 0.915 0.0339 2.55E-11 1.34E-11 . . . . . . . . . . 157 THR N TM2 0.936 0.0191 1.99E-12 6.28E-12 . . . . . . . . . . 159 HIS N TM2 0.946 0.0278 2.07E-11 1.46E-11 . . . . . . . . . . 161 ILE N TM2 0.968 0.00823 1.73E-10 2.69E-10 . . . . . . . . . . 163 LEU N TM2 0.948 0.0212 2.30E-11 1.29E-11 . . . . . . . . . . 164 VAL N TM2 0.92 0.0194 1.89E-11 6.64E-12 . . . . . . . . . . 165 LEU N TM2 0.938 0.0244 1.68E-11 1.12E-11 . . . . . . . . . . 167 GLN N TM2 0.95 0.00755 1.38E-10 1.41E-10 . . . . . . . . . . 168 LEU N TM2 0.984 0.0248 7.73E-11 1.94E-10 . . . . . . . . . . 169 VAL N TM2 0.892 0.0203 5.40E-12 3.85E-12 . . . . . . . . . . 170 LEU N TM2 0.983 0.00809 1.23E-10 2.17E-10 . . . . . . . . . . 171 GLY N TM2 0.817 0.0136 1.29E-11 2.04E-12 . . . . . . . . . . 172 ASN N TM2 0.891 0.0301 1.47E-11 6.26E-12 . . . . . . . . . . 173 ALA N TM2 0.934 0.0147 2.42E-12 4.99E-12 . . . . . . . . . . 174 LEU N TM2 0.957 0.0313 2.39E-11 2.24E-11 . . . . . . . . . . 177 ASP N TM2 0.947 0.00706 6.24E-10 8.32E-11 . . . . . . . . . . 178 LYS N TM2 0.796 0.0181 3.35E-12 1.73E-12 . . . . . . . . . . 179 ARG N TM2 0.97 0.0269 2.26E-11 2.94E-11 . . . . . . . . . . 180 ALA N TM2 0.946 0.00905 4.72E-10 8.09E-11 . . . . . . . . . . 181 LEU N TM2 0.979 0.0196 1.00E-11 1.78E-11 . . . . . . . . . . 183 THR N TM2 0.95 0.0454 5.13E-12 1.39E-11 . . . . . . . . . . 184 ASP N TM2 0.982 0.0286 2.93E-11 5.66E-11 . . . . . . . . . . 185 TRP N TM2 0.951 0.0159 9.20E-12 7.27E-12 . . . . . . . . . . 186 MET N TM2 0.954 0.0284 7.50E-12 1.32E-11 . . . . . . . . . . 188 ARG N TM2 0.937 0.0251 1.24E-11 9.28E-12 . . . . . . . . . . 193 ALA N TM2 0.52 0.0284 5.00E-12 1.39E-12 . . . . . . . . . . 194 LYS N TM2 0.906 0.0218 1.33E-11 5.40E-12 . . . . . . . . . . 198 ALA N TM2 0.976 0.0183 6.55E-11 7.16E-11 . . . . . . . . . . 200 PHE N TM2 0.863 0.0152 2.19E-11 3.48E-12 . . . . . . . . . . 202 ALA N TM2 0.854 0.01 7.72E-12 1.93E-12 . . . . . . . . . . 203 ASP N TM2 0.966 0.0113 1.61E-11 1.10E-11 . . . . . . . . . . 204 TRP N TM2 0.932 0.0186 1.77E-11 7.28E-12 . . . . . . . . . . 206 VAL N TM2 0.733 0.0199 7.83E-12 1.86E-12 . . . . . . . . . . 207 ILE N TM2 0.993 0.0232 1.28E-10 1.60E-09 . . . . . . . . . . 208 ASP N TM2 0.9 0.0258 3.43E-12 4.01E-12 . . . . . . . . . . 208 ASP N TM2 0.942 0.0243 7.70E-12 7.69E-12 . . . . . . . . . . 214 ASP N TM2 0.377 0.0137 4.02E-12 4.74E-13 . . . . . . . . . . 215 TYR N TM2 0.871 0.0766 2.67E-11 2.10E-11 . . . . . . . . . . 215 TYR N TM2 0.832 0.0675 1.90E-11 1.11E-11 . . . . . . . . . . 216 GLY N TM2 0.994 0.0202 1.44E-10 2.93E-09 . . . . . . . . . . 217 ARG N TM2 0.904 0.0246 1.43E-11 6.34E-12 . . . . . . . . . . 219 ASN N TM2 0.872 0.0841 1.45E-11 1.36E-11 . . . . . . . . . . 222 ALA N TM2 0.964 0.026 1.26E-10 3.80E-10 . . . . . . . . . . 222 ALA N TM2 0.964 0.0223 1.31E-10 4.08E-10 . . . . . . . . . . 223 VAL N TM2 0.841 0.0544 1.01E-12 5.02E-12 . . . . . . . . . . 223 VAL N TM2 0.855 0.0497 1.29E-12 5.60E-12 . . . . . . . . . . 225 TRP N TM2 0.826 0.0301 7.59E-12 3.92E-12 . . . . . . . . . . 226 SER N TM2 0.967 0.0328 3.84E-11 4.65E-11 . . . . . . . . . . 228 THR N TM2 0.865 0.0162 2.44E-11 4.33E-12 . . . . . . . . . . 229 GLY N TM2 0.906 0.0142 1.52E-11 4.00E-12 . . . . . . . . . . 230 VAL N TM2 0.95 0.0127 3.80E-10 1.13E-10 . . . . . . . . . . 232 TYR N TM2 0.925 0.0299 1.45E-11 9.11E-12 . . . . . . . . . . 233 VAL N TM2 0.939 0.0334 7.01E-12 9.59E-12 . . . . . . . . . . 234 VAL N TM2 0.912 0.0213 1.83E-11 7.13E-12 . . . . . . . . . . 235 ALA N TM2 0.973 0.0307 5.28E-11 7.67E-11 . . . . . . . . . . 236 VAL N TM2 0.981 0.0288 4.49E-11 8.74E-11 . . . . . . . . . . 240 ARG N TM2 0.916 0.0432 2.03E-12 7.19E-12 . . . . . . . . . . 241 ALA N TM2 0.829 0.0137 2.01E-11 2.46E-12 . . . . . . . . . . 242 GLY N TM2 0.897 0.0152 2.15E-11 4.88E-12 . . . . . . . . . . 243 GLY N TM2 0.882 0.0129 2.55E-11 4.07E-12 . . . . . . . . . . 244 GLY N TM2 0.891 0.0107 1.13E-11 2.81E-12 . . . . . . . . . . 245 TYR N TM2 0.938 0.0241 2.82E-12 7.45E-12 . . . . . . . . . . 246 ASP N TM2 0.947 0.013 7.57E-10 1.89E-10 . . . . . . . . . . 248 GLU N TM2 0.954 0.0154 3.14E-10 1.50E-10 . . . . . . . . . . 250 ARG N TM2 0.885 0.0373 2.81E-11 1.21E-11 . . . . . . . . . . 251 GLU N TM2 0.953 0.0337 4.26E-11 3.81E-11 . . . . . . . . . . 252 ALA N TM2 0.973 0.00876 7.32E-10 2.38E-10 . . . . . . . . . . 254 LEU N TM2 0.981 0.0165 1.27E-10 4.58E-10 . . . . . . . . . . 255 ALA N TM2 0.955 0.0117 5.89E-10 1.45E-10 . . . . . . . . . . 256 GLU N TM2 0.975 0.0277 2.20E-11 3.29E-11 . . . . . . . . . . 257 ALA N TM2 0.976 0.00759 1.45E-10 3.06E-10 . . . . . . . . . . 258 ALA N TM2 0.963 0.022 3.24E-11 2.46E-11 . . . . . . . . . . 259 THR N TM2 0.929 0.0202 2.11E-11 8.16E-12 . . . . . . . . . . 260 CYS N TM2 0.983 0.0272 2.97E-11 5.45E-11 . . . . . . . . . . 261 VAL N TM2 0.934 0.0282 2.90E-11 1.56E-11 . . . . . . . . . . 262 ALA N TM2 0.726 0.0109 8.32E-12 1.05E-12 . . . . . . . . . . 263 GLY N TM2 0.893 0.0192 1.09E-11 4.23E-12 . . . . . . . . . . 264 VAL N TM2 0.982 0.012 5.57E-10 3.76E-10 . . . . . . . . . . 265 LEU N TM2 0.861 0.0226 9.32E-12 3.23E-12 . . . . . . . . . . 266 ALA N TM2 0.657 0.00396 1.52E-11 4.28E-13 . . . . . . . . . . stop_ _Tau_s_value_units s save_