data_18257 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; E. coli DmsD ; _BMRB_accession_number 18257 _BMRB_flat_file_name bmr18257.str _Entry_type original _Submission_date 2012-02-11 _Accession_date 2012-02-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'E. Coli Chaperone Protein' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Charles Stevens M. . 2 Mark Okon . . 3 McIntosh Lawrence P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 heteronucl_NOE 2 T1_relaxation 2 T2_relaxation 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 439 "13C chemical shifts" 1203 "15N chemical shifts" 437 "T1 relaxation values" 177 "T2 relaxation values" 177 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-24 update BMRB 'update entry citation' 2012-09-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N resonance assignments and peptide binding site chemical shift perturbation mapping for the Escherichia coli redox enzyme chaperone DmsD.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22766963 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stevens Charles M. . 2 Okon Mark . . 3 McIntosh Lawrence P. . 4 Paetzel Mark . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 193 _Page_last 197 _Year 2013 _Details . loop_ _Keyword Chaperone DmsD REMP stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DmsD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DmsD $DmsD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DmsD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DmsD _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function Chaperone stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 223 _Mol_residue_sequence ; MGSHHHHHHSSGLVPRGSHM THFSQQDNFSVAARVLGALF YYAPESAEAAPLVAVLTSDG WETQWPLPEASLAPLVTAFQ TQCEETHAQAWQRLFVGPWA LPSPPWGSVWLDRESVLFGD STLALRQWMREKGIQFEMKQ NEPEDHFGSLLLMAAWLAEN GRQTECEELLAWHLFPWSTR FLDVFIEKAEHPFYRALGEL ARLTLAQWQSQLLIPVAVKP LFR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . MET 2 . GLY 3 . SER 4 . HIS 5 . HIS 6 . HIS 7 . HIS 8 . HIS 9 . HIS 10 . SER 11 . SER 12 . GLY 13 . LEU 14 . VAL 15 . PRO 16 . ARG 17 . GLY 18 . SER 19 . HIS 20 1 MET 21 2 THR 22 3 HIS 23 4 PHE 24 5 SER 25 6 GLN 26 7 GLN 27 8 ASP 28 9 ASN 29 10 PHE 30 11 SER 31 12 VAL 32 13 ALA 33 14 ALA 34 15 ARG 35 16 VAL 36 17 LEU 37 18 GLY 38 19 ALA 39 20 LEU 40 21 PHE 41 22 TYR 42 23 TYR 43 24 ALA 44 25 PRO 45 26 GLU 46 27 SER 47 28 ALA 48 29 GLU 49 30 ALA 50 31 ALA 51 32 PRO 52 33 LEU 53 34 VAL 54 35 ALA 55 36 VAL 56 37 LEU 57 38 THR 58 39 SER 59 40 ASP 60 41 GLY 61 42 TRP 62 43 GLU 63 44 THR 64 45 GLN 65 46 TRP 66 47 PRO 67 48 LEU 68 49 PRO 69 50 GLU 70 51 ALA 71 52 SER 72 53 LEU 73 54 ALA 74 55 PRO 75 56 LEU 76 57 VAL 77 58 THR 78 59 ALA 79 60 PHE 80 61 GLN 81 62 THR 82 63 GLN 83 64 CYS 84 65 GLU 85 66 GLU 86 67 THR 87 68 HIS 88 69 ALA 89 70 GLN 90 71 ALA 91 72 TRP 92 73 GLN 93 74 ARG 94 75 LEU 95 76 PHE 96 77 VAL 97 78 GLY 98 79 PRO 99 80 TRP 100 81 ALA 101 82 LEU 102 83 PRO 103 84 SER 104 85 PRO 105 86 PRO 106 87 TRP 107 88 GLY 108 89 SER 109 90 VAL 110 91 TRP 111 92 LEU 112 93 ASP 113 94 ARG 114 95 GLU 115 96 SER 116 97 VAL 117 98 LEU 118 99 PHE 119 100 GLY 120 101 ASP 121 102 SER 122 103 THR 123 104 LEU 124 105 ALA 125 106 LEU 126 107 ARG 127 108 GLN 128 109 TRP 129 110 MET 130 111 ARG 131 112 GLU 132 113 LYS 133 114 GLY 134 115 ILE 135 116 GLN 136 117 PHE 137 118 GLU 138 119 MET 139 120 LYS 140 121 GLN 141 122 ASN 142 123 GLU 143 124 PRO 144 125 GLU 145 126 ASP 146 127 HIS 147 128 PHE 148 129 GLY 149 130 SER 150 131 LEU 151 132 LEU 152 133 LEU 153 134 MET 154 135 ALA 155 136 ALA 156 137 TRP 157 138 LEU 158 139 ALA 159 140 GLU 160 141 ASN 161 142 GLY 162 143 ARG 163 144 GLN 164 145 THR 165 146 GLU 166 147 CYS 167 148 GLU 168 149 GLU 169 150 LEU 170 151 LEU 171 152 ALA 172 153 TRP 173 154 HIS 174 155 LEU 175 156 PHE 176 157 PRO 177 158 TRP 178 159 SER 179 160 THR 180 161 ARG 181 162 PHE 182 163 LEU 183 164 ASP 184 165 VAL 185 166 PHE 186 167 ILE 187 168 GLU 188 169 LYS 189 170 ALA 190 171 GLU 191 172 HIS 192 173 PRO 193 174 PHE 194 175 TYR 195 176 ARG 196 177 ALA 197 178 LEU 198 179 GLY 199 180 GLU 200 181 LEU 201 182 ALA 202 183 ARG 203 184 LEU 204 185 THR 205 186 LEU 206 187 ALA 207 188 GLN 208 189 TRP 209 190 GLN 210 191 SER 211 192 GLN 212 193 LEU 213 194 LEU 214 195 ILE 215 196 PRO 216 197 VAL 217 198 ALA 218 199 VAL 219 200 LYS 220 201 PRO 221 202 LEU 222 203 PHE 223 204 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 3CW0 "E.Coli Dmsd" 91.48 208 100.00 100.00 1.01e-143 PDB 3EFP "Crystal Structure Of The Escherichia Coli Twin Arginine Leader Peptide Binding Protein Dmsd In A Monomeric Form" 93.27 208 98.56 98.56 6.37e-144 PDB 3U41 "Crystal Structure Of Escherichia Coli Dmsd In Space Group P212121" 92.83 207 100.00 100.00 4.74e-146 DBJ BAA15315 "twin-argninine leader-binding protein for DmsA and TorA [Escherichia coli str. K12 substr. W3110]" 91.48 204 100.00 100.00 1.37e-143 DBJ BAB35720 "putative oxidoreductase component [Escherichia coli O157:H7 str. Sakai]" 91.48 207 100.00 100.00 1.21e-143 DBJ BAG77236 "putative dimethyl sulfoxide reductase component [Escherichia coli SE11]" 91.48 204 100.00 100.00 1.37e-143 DBJ BAI25543 "twin-argninine leader-binding protein for DmsA and TorA [Escherichia coli O26:H11 str. 11368]" 91.48 204 100.00 100.00 1.37e-143 DBJ BAI30539 "twin-argninine leader-binding protein for DmsA and TorA [Escherichia coli O103:H2 str. 12009]" 91.48 204 100.00 100.00 1.37e-143 EMBL CAP76090 "Twin-arginine leader-binding protein dmsD [Escherichia coli LF82]" 91.48 204 99.02 99.02 1.78e-141 EMBL CAQ32067 "DMS reductase maturation protein [Escherichia coli BL21(DE3)]" 91.48 204 100.00 100.00 1.37e-143 EMBL CAQ98498 "twin-argninine leader-binding protein for DmsA and TorA [Escherichia coli IAI1]" 91.48 204 100.00 100.00 1.37e-143 EMBL CAR02951 "twin-argninine leader-binding protein for DmsA and TorA [Escherichia coli S88]" 91.48 204 98.53 99.02 4.45e-141 EMBL CAR07954 "twin-argninine leader-binding protein for DmsA and TorA [Escherichia coli ED1a]" 91.48 204 99.02 99.02 1.78e-141 GB AAC74663 "twin-argninine leader-binding protein for DmsA and TorA [Escherichia coli str. K-12 substr. MG1655]" 91.48 204 100.00 100.00 1.37e-143 GB AAG56578 "putative oxidoreductase component [Escherichia coli O157:H7 str. EDL933]" 91.48 207 99.51 99.51 9.36e-143 GB AAN43196 "putative oxidoreductase component [Shigella flexneri 2a str. 301]" 91.48 204 100.00 100.00 1.37e-143 GB AAN80442 "Hypothetical protein ynfI precursor [Escherichia coli CFT073]" 91.48 207 99.02 99.02 1.70e-141 GB AAP17084 "putative oxidoreductase component [Shigella flexneri 2a str. 2457T]" 91.48 204 100.00 100.00 1.37e-143 PIR F85764 "probable oxidoreductase component Z2581 [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" 91.48 207 99.51 99.51 9.36e-143 REF NP_310324 "twin-argninine leader-binding protein DmsD [Escherichia coli O157:H7 str. Sakai]" 91.48 204 100.00 100.00 1.37e-143 REF NP_416108 "twin-argninine leader-binding protein for DmsA and TorA [Escherichia coli str. K-12 substr. MG1655]" 91.48 204 100.00 100.00 1.37e-143 REF NP_707489 "twin-argninine leader-binding protein DmsD [Shigella flexneri 2a str. 301]" 91.48 204 100.00 100.00 1.37e-143 REF WP_000148687 "twin-argninine leader-binding protein DmsD [Escherichia sp. TW15838]" 91.48 204 97.06 97.06 1.65e-138 REF WP_000148688 "Tat proofreading chaperone DmsD [Escherichia coli]" 91.48 204 99.51 100.00 1.80e-143 SP P69853 "RecName: Full=Tat proofreading chaperone DmsD; AltName: Full=DMSO reductase maturation protein; AltName: Full=Twin-arginine lea" 91.48 204 100.00 100.00 1.37e-143 SP P69854 "RecName: Full=Tat proofreading chaperone DmsD; AltName: Full=DMSO reductase maturation protein; AltName: Full=Twin-arginine lea" 91.48 204 100.00 100.00 1.37e-143 SP P69855 "RecName: Full=Tat proofreading chaperone DmsD; AltName: Full=DMSO reductase maturation protein; AltName: Full=Twin-arginine lea" 91.48 204 100.00 100.00 1.37e-143 SP Q8CW16 "RecName: Full=Tat proofreading chaperone DmsD; AltName: Full=DMSO reductase maturation protein; AltName: Full=Twin-arginine lea" 91.48 204 99.02 99.02 1.78e-141 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $DmsD 'E. coli' 562 Bacteria . Escherichia coli dmsD 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 $DmsD 'recombinant technology' . Escherichia coli . pET-15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DmsD 400 uM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DmsD 400 uM '[U-100% 13C; U-100% 15N; U-80% 2H]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_NHNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NHNCACB' _Sample_label $sample_2 save_ save_3D_NHNCACBCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NHNCACBCO' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.5 . pH pressure 1 . atm temperature 298.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000 DSS N 15 'methyl protons' ppm 0 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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_alone _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D NHNCACBCO' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DmsD _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 1 20 MET H H 8.205 0.02 1 2 1 20 MET C C 173.37 0.20 1 3 1 20 MET CA C 55.019 0.20 1 4 1 20 MET CB C 31.933 0.20 1 5 1 20 MET N N 121.618 0.20 1 6 2 21 THR H H 8.052 0.02 1 7 2 21 THR C C 170.969 0.20 1 8 2 21 THR CA C 61.321 0.20 1 9 2 21 THR CB C 69.219 0.20 1 10 2 21 THR N N 116.446 0.20 1 11 3 22 HIS H H 8.424 0.02 1 12 3 22 HIS CA C 54.377 0.20 1 13 3 22 HIS CB C 29.794 0.20 1 14 3 22 HIS N N 125.234 0.20 1 15 9 28 ASN C C 173.075 0.20 1 16 9 28 ASN CA C 53.403 0.20 1 17 9 28 ASN CB C 37.719 0.20 1 18 10 29 PHE H H 7.713 0.02 1 19 10 29 PHE C C 173.605 0.20 1 20 10 29 PHE CA C 62.328 0.20 1 21 10 29 PHE CB C 38.097 0.20 1 22 10 29 PHE N N 120.323 0.20 1 23 11 30 SER H H 8.316 0.02 1 24 11 30 SER C C 173.203 0.20 1 25 11 30 SER CA C 62.28 0.20 1 26 11 30 SER CB C 61.743 0.20 1 27 11 30 SER N N 112.734 0.20 1 28 12 31 VAL H H 7.018 0.02 1 29 12 31 VAL C C 174.653 0.20 1 30 12 31 VAL CA C 65.302 0.20 1 31 12 31 VAL CB C 31.188 0.20 1 32 12 31 VAL N N 121.573 0.20 1 33 13 32 ALA H H 7.657 0.02 1 34 13 32 ALA C C 176.822 0.20 1 35 13 32 ALA CA C 54.415 0.20 1 36 13 32 ALA CB C 16.734 0.20 1 37 13 32 ALA N N 121.091 0.20 1 38 14 33 ALA H H 8.436 0.02 1 39 14 33 ALA CA C 55.556 0.20 1 40 14 33 ALA CB C 16.32 0.20 1 41 14 33 ALA N N 118.349 0.20 1 42 15 34 ARG H H 7.841 0.02 1 43 15 34 ARG C C 176.028 0.20 1 44 15 34 ARG CA C 59.183 0.20 1 45 15 34 ARG CB C 28.79 0.20 1 46 15 34 ARG N N 116.635 0.20 1 47 16 35 VAL CA C 66.532 0.20 1 48 16 35 VAL CB C 30.98 0.20 1 49 17 36 LEU H H 8.267 0.02 1 50 17 36 LEU C C 176.561 0.20 1 51 17 36 LEU CA C 57.466 0.20 1 52 17 36 LEU CB C 42.903 0.20 1 53 17 36 LEU N N 113.991 0.20 1 54 18 37 GLY H H 8.895 0.02 1 55 18 37 GLY C C 172.952 0.20 1 56 18 37 GLY CA C 48.978 0.20 1 57 18 37 GLY N N 104.995 0.20 1 58 19 38 ALA H H 8.637 0.02 1 59 19 38 ALA C C 176.078 0.20 1 60 19 38 ALA CA C 54.745 0.20 1 61 19 38 ALA CB C 17.917 0.20 1 62 19 38 ALA N N 121.666 0.20 1 63 20 39 LEU H H 7.735 0.02 1 64 20 39 LEU C C 176.686 0.20 1 65 20 39 LEU CA C 56.215 0.20 1 66 20 39 LEU CB C 42.125 0.20 1 67 20 39 LEU N N 114.851 0.20 1 68 21 40 PHE H H 7.825 0.02 1 69 21 40 PHE C C 173.268 0.20 1 70 21 40 PHE CA C 60.741 0.20 1 71 21 40 PHE CB C 39.969 0.20 1 72 21 40 PHE N N 114.251 0.20 1 73 22 41 TYR H H 8.274 0.02 1 74 22 41 TYR CA C 59.962 0.20 1 75 22 41 TYR CB C 40.651 0.20 1 76 22 41 TYR N N 118.731 0.20 1 77 23 42 TYR H H 8.445 0.02 1 78 23 42 TYR C C 169.986 0.20 1 79 23 42 TYR CA C 55.72 0.20 1 80 23 42 TYR CB C 39.495 0.20 1 81 23 42 TYR N N 115.978 0.20 1 82 24 43 ALA H H 7.543 0.02 1 83 24 43 ALA C C 175.401 0.20 1 84 24 43 ALA CB C 15.923 0.20 1 85 24 43 ALA N N 122.463 0.20 1 86 25 44 PRO C C 173.79 0.20 1 87 25 44 PRO CA C 64.434 0.20 1 88 25 44 PRO CB C 29.828 0.20 1 89 26 45 GLU H H 8.339 0.02 1 90 26 45 GLU C C 174.614 0.20 1 91 26 45 GLU CA C 55.178 0.20 1 92 26 45 GLU CB C 27.983 0.20 1 93 26 45 GLU N N 115.769 0.20 1 94 27 46 SER H H 7.812 0.02 1 95 27 46 SER C C 171.2 0.20 1 96 27 46 SER CA C 58.292 0.20 1 97 27 46 SER CB C 64.702 0.20 1 98 27 46 SER N N 118.625 0.20 1 99 28 47 ALA H H 8.739 0.02 1 100 28 47 ALA C C 177.345 0.20 1 101 28 47 ALA CA C 54.05 0.20 1 102 28 47 ALA CB C 17.141 0.20 1 103 28 47 ALA N N 123.548 0.20 1 104 29 48 GLU H H 8.647 0.02 1 105 29 48 GLU C C 174.654 0.20 1 106 29 48 GLU CA C 59.43 0.20 1 107 29 48 GLU CB C 27.731 0.20 1 108 29 48 GLU N N 114.452 0.20 1 109 30 49 ALA H H 7.209 0.02 1 110 30 49 ALA C C 175.811 0.20 1 111 30 49 ALA CA C 52.101 0.20 1 112 30 49 ALA CB C 20.442 0.20 1 113 30 49 ALA N N 117.383 0.20 1 114 31 50 ALA H H 8.688 0.02 1 115 31 50 ALA C C 175.116 0.20 1 116 31 50 ALA CA C 56.992 0.20 1 117 31 50 ALA CB C 14.634 0.20 1 118 31 50 ALA N N 124.321 0.20 1 119 32 51 PRO CA C 65.328 0.20 1 120 32 51 PRO CB C 30.688 0.20 1 121 33 52 LEU H H 7.239 0.02 1 122 33 52 LEU C C 176.212 0.20 1 123 33 52 LEU CA C 56.146 0.20 1 124 33 52 LEU CB C 40.159 0.20 1 125 33 52 LEU N N 117.06 0.20 1 126 34 53 VAL H H 7.974 0.02 1 127 34 53 VAL C C 176.51 0.20 1 128 34 53 VAL CA C 66.233 0.20 1 129 34 53 VAL CB C 30.788 0.20 1 130 34 53 VAL N N 121.48 0.20 1 131 35 54 ALA H H 7.328 0.02 1 132 35 54 ALA C C 176.998 0.20 1 133 35 54 ALA CA C 54.412 0.20 1 134 35 54 ALA CB C 16.768 0.20 1 135 35 54 ALA N N 119.697 0.20 1 136 36 55 VAL H H 7.216 0.02 1 137 36 55 VAL C C 175.505 0.20 1 138 36 55 VAL CA C 65.547 0.20 1 139 36 55 VAL CB C 30.915 0.20 1 140 36 55 VAL N N 118.698 0.20 1 141 37 56 LEU H H 7.24 0.02 1 142 37 56 LEU C C 174.033 0.20 1 143 37 56 LEU CA C 55.853 0.20 1 144 37 56 LEU CB C 40.091 0.20 1 145 37 56 LEU N N 116.685 0.20 1 146 38 57 THR H H 7.336 0.02 1 147 38 57 THR C C 170.281 0.20 1 148 38 57 THR CA C 60.854 0.20 1 149 38 57 THR CB C 68.608 0.20 1 150 38 57 THR N N 105.263 0.20 1 151 39 58 SER H H 7.492 0.02 1 152 39 58 SER C C 169.817 0.20 1 153 39 58 SER CA C 56.819 0.20 1 154 39 58 SER CB C 65.234 0.20 1 155 39 58 SER N N 116.43 0.20 1 156 40 59 ASP H H 8.38 0.02 1 157 40 59 ASP C C 175.899 0.20 1 158 40 59 ASP CA C 55.537 0.20 1 159 40 59 ASP CB C 40.552 0.20 1 160 40 59 ASP N N 120.13 0.20 1 161 41 60 GLY H H 9.209 0.02 1 162 41 60 GLY C C 173.526 0.20 1 163 41 60 GLY CA C 45.725 0.20 1 164 41 60 GLY N N 112.208 0.20 1 165 42 61 TRP H H 7.451 0.02 1 166 42 61 TRP C C 175.382 0.20 1 167 42 61 TRP CA C 57.717 0.20 1 168 42 61 TRP CB C 27.283 0.20 1 169 42 61 TRP N N 122.381 0.20 1 170 43 62 GLU H H 9.531 0.02 1 171 43 62 GLU C C 174.531 0.20 1 172 43 62 GLU CA C 58.079 0.20 1 173 43 62 GLU CB C 25.465 0.20 1 174 43 62 GLU N N 125.925 0.20 1 175 44 63 THR H H 7.283 0.02 1 176 44 63 THR C C 172.807 0.20 1 177 44 63 THR CA C 63.295 0.20 1 178 44 63 THR CB C 68.552 0.20 1 179 44 63 THR N N 112.522 0.20 1 180 45 64 GLN H H 7.489 0.02 1 181 45 64 GLN C C 172.214 0.20 1 182 45 64 GLN CA C 54.34 0.20 1 183 45 64 GLN CB C 29.363 0.20 1 184 45 64 GLN N N 118.38 0.20 1 185 46 65 TRP H H 7.522 0.02 1 186 46 65 TRP C C 173.767 0.20 1 187 46 65 TRP CA C 54.486 0.20 1 188 46 65 TRP CB C 30.23 0.20 1 189 46 65 TRP N N 123.907 0.20 1 190 47 66 PRO C C 172.231 0.20 1 191 47 66 PRO CA C 62.623 0.20 1 192 47 66 PRO CB C 28.091 0.20 1 193 48 67 LEU H H 8.655 0.02 1 194 48 67 LEU C C 170.745 0.20 1 195 48 67 LEU CA C 52.189 0.20 1 196 48 67 LEU CB C 45.367 0.20 1 197 48 67 LEU N N 123.766 0.20 1 198 49 68 PRO C C 175.544 0.20 1 199 49 68 PRO CA C 62.181 0.20 1 200 49 68 PRO CB C 31.422 0.20 1 201 50 69 GLU H H 8.856 0.02 1 202 50 69 GLU C C 176.357 0.20 1 203 50 69 GLU CA C 59.726 0.20 1 204 50 69 GLU CB C 28.713 0.20 1 205 50 69 GLU N N 125.803 0.20 1 206 51 70 ALA H H 8.81 0.02 1 207 51 70 ALA C C 177.805 0.20 1 208 51 70 ALA CA C 54.429 0.20 1 209 51 70 ALA CB C 17.457 0.20 1 210 51 70 ALA N N 119.487 0.20 1 211 52 71 SER H H 7.373 0.02 1 212 52 71 SER CA C 59.929 0.20 1 213 52 71 SER CB C 62.637 0.20 1 214 52 71 SER N N 111.766 0.20 1 215 53 72 LEU H H 7.182 0.02 1 216 53 72 LEU C C 175.546 0.20 1 217 53 72 LEU CA C 55.015 0.20 1 218 53 72 LEU CB C 41.738 0.20 1 219 53 72 LEU N N 118.615 0.20 1 220 54 73 ALA H H 7.595 0.02 1 221 54 73 ALA C C 174.169 0.20 1 222 54 73 ALA CA C 56.665 0.20 1 223 54 73 ALA CB C 14.954 0.20 1 224 54 73 ALA N N 122.333 0.20 1 225 55 74 PRO C C 176.907 0.20 1 226 55 74 PRO CA C 64.752 0.20 1 227 55 74 PRO CB C 30.152 0.20 1 228 56 75 LEU H H 7.386 0.02 1 229 56 75 LEU C C 175.236 0.20 1 230 56 75 LEU CA C 56.125 0.20 1 231 56 75 LEU CB C 39.797 0.20 1 232 56 75 LEU N N 117.843 0.20 1 233 57 76 VAL H H 7.937 0.02 1 234 57 76 VAL C C 176.869 0.20 1 235 57 76 VAL CA C 66.422 0.20 1 236 57 76 VAL CB C 31.353 0.20 1 237 57 76 VAL N N 120.25 0.20 1 238 58 77 THR H H 7.214 0.02 1 239 58 77 THR C C 175.029 0.20 1 240 58 77 THR CA C 64.736 0.20 1 241 58 77 THR CB C 68.068 0.20 1 242 58 77 THR N N 111.051 0.20 1 243 59 78 ALA H H 7.539 0.02 1 244 59 78 ALA C C 177.58 0.20 1 245 59 78 ALA CA C 55.405 0.20 1 246 59 78 ALA CB C 18.161 0.20 1 247 59 78 ALA N N 127.042 0.20 1 248 60 79 PHE H H 8.453 0.02 1 249 60 79 PHE C C 174.308 0.20 1 250 60 79 PHE CA C 61.178 0.20 1 251 60 79 PHE CB C 39.886 0.20 1 252 60 79 PHE N N 115.022 0.20 1 253 61 80 GLN H H 7.137 0.02 1 254 61 80 GLN C C 173.456 0.20 1 255 61 80 GLN CA C 55.509 0.20 1 256 61 80 GLN CB C 28.301 0.20 1 257 61 80 GLN N N 113.79 0.20 1 258 62 81 THR H H 7.49 0.02 1 259 62 81 THR C C 170.807 0.20 1 260 62 81 THR CA C 63.909 0.20 1 261 62 81 THR CB C 68.996 0.20 1 262 62 81 THR N N 119.091 0.20 1 263 63 82 GLN H H 8.744 0.02 1 264 63 82 GLN C C 172.471 0.20 1 265 63 82 GLN CA C 55.444 0.20 1 266 63 82 GLN CB C 28.672 0.20 1 267 63 82 GLN N N 127.163 0.20 1 268 64 83 CYS H H 8.401 0.02 1 269 64 83 CYS C C 170.599 0.20 1 270 64 83 CYS CA C 56.792 0.20 1 271 64 83 CYS CB C 29.273 0.20 1 272 64 83 CYS N N 121.132 0.20 1 273 65 84 GLU H H 8.765 0.02 1 274 65 84 GLU C C 174.275 0.20 1 275 65 84 GLU CA C 58.448 0.20 1 276 65 84 GLU CB C 28.889 0.20 1 277 65 84 GLU N N 124.512 0.20 1 278 66 85 GLU H H 7.963 0.02 1 279 66 85 GLU C C 174.002 0.20 1 280 66 85 GLU CA C 55.762 0.20 1 281 66 85 GLU CB C 30.816 0.20 1 282 66 85 GLU N N 122.555 0.20 1 283 67 86 THR H H 8.713 0.02 1 284 67 86 THR C C 173.226 0.20 1 285 67 86 THR CA C 61.157 0.20 1 286 67 86 THR CB C 70.34 0.20 1 287 67 86 THR N N 120.091 0.20 1 288 68 87 HIS H H 8.569 0.02 1 289 68 87 HIS C C 175.148 0.20 1 290 68 87 HIS CA C 59.602 0.20 1 291 68 87 HIS CB C 29.178 0.20 1 292 68 87 HIS N N 119.107 0.20 1 293 69 88 ALA H H 8.786 0.02 1 294 69 88 ALA C C 178.398 0.20 1 295 69 88 ALA CA C 54.933 0.20 1 296 69 88 ALA CB C 18.04 0.20 1 297 69 88 ALA N N 119.627 0.20 1 298 70 89 GLN H H 8.014 0.02 1 299 70 89 GLN C C 176.742 0.20 1 300 70 89 GLN CA C 58.31 0.20 1 301 70 89 GLN CB C 28.11 0.20 1 302 70 89 GLN N N 119.503 0.20 1 303 71 90 ALA H H 8.362 0.02 1 304 71 90 ALA C C 175.782 0.20 1 305 71 90 ALA CA C 54.622 0.20 1 306 71 90 ALA CB C 17.18 0.20 1 307 71 90 ALA N N 125.02 0.20 1 308 72 91 TRP H H 8.799 0.02 1 309 72 91 TRP C C 175.186 0.20 1 310 72 91 TRP CA C 60.315 0.20 1 311 72 91 TRP CB C 28.722 0.20 1 312 72 91 TRP N N 118.527 0.20 1 313 73 92 GLN H H 7.74 0.02 1 314 73 92 GLN C C 175.575 0.20 1 315 73 92 GLN CA C 58.039 0.20 1 316 73 92 GLN CB C 27.461 0.20 1 317 73 92 GLN N N 115.968 0.20 1 318 76 95 PHE H H 9.42 0.02 1 319 79 98 PRO C C 173.833 0.20 1 320 79 98 PRO CA C 63.592 0.20 1 321 79 98 PRO CB C 33.026 0.20 1 322 80 99 TRP H H 7.259 0.02 1 323 80 99 TRP C C 173.021 0.20 1 324 80 99 TRP CA C 55.96 0.20 1 325 80 99 TRP CB C 28.056 0.20 1 326 80 99 TRP N N 123.464 0.20 1 327 81 100 ALA H H 8.348 0.02 1 328 81 100 ALA C C 175.328 0.20 1 329 81 100 ALA CA C 52.399 0.20 1 330 81 100 ALA CB C 17.483 0.20 1 331 81 100 ALA N N 123.496 0.20 1 332 82 101 LEU H H 8.532 0.02 1 333 82 101 LEU C C 174.16 0.20 1 334 82 101 LEU CA C 52.344 0.20 1 335 82 101 LEU CB C 38.776 0.20 1 336 82 101 LEU N N 123.334 0.20 1 337 83 102 PRO C C 174.71 0.20 1 338 83 102 PRO CA C 63.7 0.20 1 339 83 102 PRO CB C 31.246 0.20 1 340 84 103 SER H H 8.262 0.02 1 341 84 103 SER C C 169.359 0.20 1 342 84 103 SER CA C 54.069 0.20 1 343 84 103 SER N N 109.946 0.20 1 344 88 107 GLY C C 174.044 0.20 1 345 88 107 GLY CA C 46.386 0.20 1 346 89 108 SER H H 7.893 0.02 1 347 89 108 SER C C 173.297 0.20 1 348 89 108 SER CA C 60.906 0.20 1 349 89 108 SER CB C 61.944 0.20 1 350 89 108 SER N N 113.711 0.20 1 351 90 109 VAL H H 7.273 0.02 1 352 90 109 VAL C C 172.773 0.20 1 353 90 109 VAL CA C 64.823 0.20 1 354 90 109 VAL CB C 29.723 0.20 1 355 90 109 VAL N N 121.355 0.20 1 356 91 110 TRP H H 7.107 0.02 1 357 91 110 TRP C C 174.757 0.20 1 358 91 110 TRP CA C 57.259 0.20 1 359 91 110 TRP CB C 29.63 0.20 1 360 91 110 TRP N N 119.45 0.20 1 361 92 111 LEU H H 7.684 0.02 1 362 92 111 LEU C C 174.81 0.20 1 363 92 111 LEU CA C 54.94 0.20 1 364 92 111 LEU CB C 42.693 0.20 1 365 92 111 LEU N N 115.386 0.20 1 366 93 112 ASP H H 8.365 0.02 1 367 93 112 ASP C C 174.309 0.20 1 368 93 112 ASP CA C 53.291 0.20 1 369 93 112 ASP CB C 43.894 0.20 1 370 93 112 ASP N N 122.034 0.20 1 371 94 113 ARG H H 8.171 0.02 1 372 94 113 ARG C C 174.683 0.20 1 373 94 113 ARG CA C 57.786 0.20 1 374 94 113 ARG N N 126.328 0.20 1 375 95 114 GLU H H 8.764 0.02 1 376 95 114 GLU C C 173.739 0.20 1 377 95 114 GLU CA C 55.68 0.20 1 378 95 114 GLU CB C 28.924 0.20 1 379 95 114 GLU N N 117.597 0.20 1 380 96 115 SER H H 8.331 0.02 1 381 96 115 SER C C 170.448 0.20 1 382 96 115 SER CA C 58.474 0.20 1 383 96 115 SER CB C 61.401 0.20 1 384 96 115 SER N N 114.21 0.20 1 385 98 117 LEU CA C 57.377 0.20 1 386 98 117 LEU CB C 39.486 0.20 1 387 99 118 PHE H H 7.522 0.02 1 388 99 118 PHE C C 173.109 0.20 1 389 99 118 PHE CA C 62.779 0.20 1 390 99 118 PHE CB C 32.743 0.20 1 391 99 118 PHE N N 120.903 0.20 1 392 100 119 GLY H H 8.26 0.02 1 393 100 119 GLY C C 170.059 0.20 1 394 100 119 GLY CA C 44.038 0.20 1 395 100 119 GLY N N 108.799 0.20 1 396 101 120 ASP H H 9.873 0.02 1 397 101 120 ASP C C 177.988 0.20 1 398 101 120 ASP CA C 57.577 0.20 1 399 101 120 ASP CB C 39.286 0.20 1 400 101 120 ASP N N 123.331 0.20 1 401 102 121 SER H H 9.108 0.02 1 402 102 121 SER C C 175.346 0.20 1 403 102 121 SER CB C 60.914 0.20 1 404 102 121 SER N N 119.048 0.20 1 405 103 122 THR H H 7.31 0.02 1 406 103 122 THR C C 174.426 0.20 1 407 103 122 THR CA C 66.032 0.20 1 408 103 122 THR CB C 67.09 0.20 1 409 103 122 THR N N 125.539 0.20 1 410 104 123 LEU H H 8 0.02 1 411 104 123 LEU C C 177.028 0.20 1 412 104 123 LEU CA C 57.417 0.20 1 413 104 123 LEU CB C 39.265 0.20 1 414 104 123 LEU N N 121.451 0.20 1 415 105 124 ALA H H 8.141 0.02 1 416 105 124 ALA C C 178.691 0.20 1 417 105 124 ALA CA C 54.617 0.20 1 418 105 124 ALA CB C 17.02 0.20 1 419 105 124 ALA N N 123.374 0.20 1 420 106 125 LEU H H 7.783 0.02 1 421 106 125 LEU C C 175.063 0.20 1 422 106 125 LEU CA C 57.555 0.20 1 423 106 125 LEU CB C 39.346 0.20 1 424 106 125 LEU N N 122.845 0.20 1 425 107 126 ARG H H 8.477 0.02 1 426 107 126 ARG C C 176.537 0.20 1 427 107 126 ARG CA C 59.59 0.20 1 428 107 126 ARG CB C 29.859 0.20 1 429 107 126 ARG N N 121.361 0.20 1 430 108 127 GLN H H 8.518 0.02 1 431 108 127 GLN C C 175.225 0.20 1 432 108 127 GLN CA C 58.391 0.20 1 433 108 127 GLN CB C 27.301 0.20 1 434 108 127 GLN N N 119.257 0.20 1 435 109 128 TRP H H 8.081 0.02 1 436 109 128 TRP C C 174.781 0.20 1 437 109 128 TRP CA C 61.347 0.20 1 438 109 128 TRP CB C 27.566 0.20 1 439 109 128 TRP N N 123.363 0.20 1 440 110 129 MET H H 8.949 0.02 1 441 110 129 MET C C 175.897 0.20 1 442 110 129 MET CA C 59.714 0.20 1 443 110 129 MET CB C 32.853 0.20 1 444 110 129 MET N N 117.922 0.20 1 445 111 130 ARG H H 7.943 0.02 1 446 111 130 ARG C C 177.932 0.20 1 447 111 130 ARG CA C 58.551 0.20 1 448 111 130 ARG CB C 28.915 0.20 1 449 111 130 ARG N N 118.438 0.20 1 450 112 131 GLU H H 8.423 0.02 1 451 112 131 GLU C C 176.172 0.20 1 452 112 131 GLU CA C 58.603 0.20 1 453 112 131 GLU CB C 28.483 0.20 1 454 112 131 GLU N N 122.096 0.20 1 455 113 132 LYS H H 7.645 0.02 1 456 113 132 LYS C C 174.416 0.20 1 457 113 132 LYS CA C 53.647 0.20 1 458 113 132 LYS CB C 31.255 0.20 1 459 113 132 LYS N N 114.931 0.20 1 460 114 133 GLY H H 7.687 0.02 1 461 114 133 GLY C C 172.504 0.20 1 462 114 133 GLY CA C 46.263 0.20 1 463 114 133 GLY N N 110.145 0.20 1 464 115 134 ILE H H 8.27 0.02 1 465 115 134 ILE C C 172.053 0.20 1 466 115 134 ILE CA C 60.974 0.20 1 467 115 134 ILE CB C 38.335 0.20 1 468 115 134 ILE N N 121.191 0.20 1 469 116 135 GLN H H 8.302 0.02 1 470 116 135 GLN C C 171.001 0.20 1 471 116 135 GLN CA C 54.365 0.20 1 472 116 135 GLN CB C 28.447 0.20 1 473 116 135 GLN N N 128.102 0.20 1 474 117 136 PHE H H 7.837 0.02 1 475 117 136 PHE C C 170.637 0.20 1 476 117 136 PHE CA C 57.391 0.20 1 477 117 136 PHE CB C 40.525 0.20 1 478 117 136 PHE N N 125.001 0.20 1 479 118 137 GLU H H 7.822 0.02 1 480 118 137 GLU C C 172.215 0.20 1 481 118 137 GLU CA C 55.637 0.20 1 482 118 137 GLU CB C 30.245 0.20 1 483 118 137 GLU N N 127.052 0.20 1 484 120 139 LYS C C 175.394 0.20 1 485 120 139 LYS CA C 56.292 0.20 1 486 120 139 LYS CB C 32.827 0.20 1 487 121 140 GLN H H 8.527 0.02 1 488 121 140 GLN C C 173.968 0.20 1 489 121 140 GLN CA C 56.668 0.20 1 490 121 140 GLN CB C 28.143 0.20 1 491 121 140 GLN N N 122.481 0.20 1 492 122 141 ASN H H 8.97 0.02 1 493 122 141 ASN C C 171.235 0.20 1 494 122 141 ASN CA C 54.292 0.20 1 495 122 141 ASN CB C 36.905 0.20 1 496 122 141 ASN N N 116.331 0.20 1 497 123 142 GLU H H 7.535 0.02 1 498 123 142 GLU C C 171.63 0.20 1 499 123 142 GLU CA C 53.266 0.20 1 500 123 142 GLU CB C 30.179 0.20 1 501 123 142 GLU N N 118.843 0.20 1 502 124 143 PRO C C 175.59 0.20 1 503 124 143 PRO CA C 62.754 0.20 1 504 124 143 PRO CB C 31.77 0.20 1 505 125 144 GLU H H 10.26 0.02 1 506 125 144 GLU C C 173.219 0.20 1 507 125 144 GLU CA C 58.87 0.20 1 508 125 144 GLU CB C 28.821 0.20 1 509 125 144 GLU N N 121.412 0.20 1 510 126 145 ASP H H 8.392 0.02 1 511 126 145 ASP C C 173.055 0.20 1 512 126 145 ASP CA C 51.967 0.20 1 513 126 145 ASP CB C 39.011 0.20 1 514 126 145 ASP N N 114.843 0.20 1 515 127 146 HIS H H 6.891 0.02 1 516 127 146 HIS C C 173.935 0.20 1 517 127 146 HIS CA C 56.748 0.20 1 518 127 146 HIS CB C 31.281 0.20 1 519 127 146 HIS N N 119.942 0.20 1 520 131 150 LEU C C 172.968 0.20 1 521 132 151 LEU H H 8.641 0.02 1 522 132 151 LEU C C 176.537 0.20 1 523 132 151 LEU CA C 57.731 0.20 1 524 132 151 LEU CB C 41.317 0.20 1 525 132 151 LEU N N 121.071 0.20 1 526 133 152 LEU H H 7.16 0.02 1 527 133 152 LEU C C 177.434 0.20 1 528 133 152 LEU CA C 57.578 0.20 1 529 133 152 LEU CB C 39.996 0.20 1 530 133 152 LEU N N 119.458 0.20 1 531 134 153 MET H H 8.567 0.02 1 532 134 153 MET C C 175.479 0.20 1 533 134 153 MET CA C 58.717 0.20 1 534 134 153 MET CB C 32.18 0.20 1 535 134 153 MET N N 122.885 0.20 1 536 135 154 ALA H H 8.456 0.02 1 537 135 154 ALA C C 176.783 0.20 1 538 135 154 ALA CA C 55.073 0.20 1 539 135 154 ALA CB C 16.532 0.20 1 540 135 154 ALA N N 122.893 0.20 1 541 136 155 ALA H H 8.187 0.02 1 542 136 155 ALA C C 175.999 0.20 1 543 136 155 ALA CA C 54.939 0.20 1 544 136 155 ALA CB C 18.252 0.20 1 545 136 155 ALA N N 119.66 0.20 1 546 137 156 TRP H H 7.857 0.02 1 547 137 156 TRP C C 176.832 0.20 1 548 137 156 TRP CA C 60.795 0.20 1 549 137 156 TRP CB C 28.032 0.20 1 550 137 156 TRP N N 119.803 0.20 1 551 138 157 LEU H H 9.013 0.02 1 552 138 157 LEU C C 176.429 0.20 1 553 138 157 LEU CA C 57.556 0.20 1 554 138 157 LEU CB C 40.622 0.20 1 555 138 157 LEU N N 121.542 0.20 1 556 139 158 ALA H H 8.3 0.02 1 557 139 158 ALA C C 179.198 0.20 1 558 139 158 ALA CA C 55.001 0.20 1 559 139 158 ALA CB C 18.323 0.20 1 560 139 158 ALA N N 121.452 0.20 1 561 140 159 GLU H H 8.501 0.02 1 562 140 159 GLU C C 177.078 0.20 1 563 140 159 GLU CA C 58.052 0.20 1 564 140 159 GLU CB C 28.541 0.20 1 565 140 159 GLU N N 119.661 0.20 1 566 141 160 ASN H H 7.125 0.02 1 567 141 160 ASN C C 171.785 0.20 1 568 141 160 ASN CA C 53.198 0.20 1 569 141 160 ASN CB C 38.575 0.20 1 570 141 160 ASN N N 115.51 0.20 1 571 142 161 GLY H H 7.749 0.02 1 572 142 161 GLY C C 172.314 0.20 1 573 142 161 GLY CA C 45.693 0.20 1 574 142 161 GLY N N 107.889 0.20 1 575 143 162 ARG H H 7.968 0.02 1 576 143 162 ARG C C 173.331 0.20 1 577 143 162 ARG CA C 53.826 0.20 1 578 143 162 ARG CB C 26.244 0.20 1 579 143 162 ARG N N 122.897 0.20 1 580 144 163 GLN H H 7.369 0.02 1 581 144 163 GLN C C 174.621 0.20 1 582 144 163 GLN CA C 58.528 0.20 1 583 144 163 GLN CB C 27.37 0.20 1 584 144 163 GLN N N 120.819 0.20 1 585 145 164 THR H H 8.215 0.02 1 586 145 164 THR C C 175.487 0.20 1 587 145 164 THR CA C 66.174 0.20 1 588 145 164 THR CB C 67.664 0.20 1 589 145 164 THR N N 117.009 0.20 1 590 146 165 GLU H H 8.986 0.02 1 591 146 165 GLU C C 174.795 0.20 1 592 146 165 GLU CA C 60.541 0.20 1 593 146 165 GLU CB C 28.132 0.20 1 594 146 165 GLU N N 121.746 0.20 1 595 147 166 CYS H H 7.988 0.02 1 596 147 166 CYS C C 172.443 0.20 1 597 147 166 CYS CA C 62.794 0.20 1 598 147 166 CYS CB C 25 0.20 1 599 147 166 CYS N N 118.831 0.20 1 600 148 167 GLU H H 7.649 0.02 1 601 148 167 GLU C C 174.783 0.20 1 602 148 167 GLU CA C 61.039 0.20 1 603 148 167 GLU CB C 28.148 0.20 1 604 148 167 GLU N N 117.369 0.20 1 605 149 168 GLU H H 7.992 0.02 1 606 149 168 GLU C C 175.205 0.20 1 607 149 168 GLU CA C 58.641 0.20 1 608 149 168 GLU CB C 29.388 0.20 1 609 149 168 GLU N N 118.459 0.20 1 610 150 169 LEU H H 8.049 0.02 1 611 150 169 LEU C C 176.923 0.20 1 612 150 169 LEU CA C 58.044 0.20 1 613 150 169 LEU CB C 40.539 0.20 1 614 150 169 LEU N N 119.587 0.20 1 615 151 170 LEU H H 7.549 0.02 1 616 151 170 LEU C C 175.547 0.20 1 617 151 170 LEU CA C 57.124 0.20 1 618 151 170 LEU CB C 39.361 0.20 1 619 151 170 LEU N N 116.99 0.20 1 620 152 171 ALA H H 8.81 0.02 1 621 152 171 ALA C C 177.853 0.20 1 622 152 171 ALA CA C 55.495 0.20 1 623 152 171 ALA CB C 18.045 0.20 1 624 152 171 ALA N N 120.027 0.20 1 625 154 173 HIS H H 7.682 0.02 1 626 154 173 HIS C C 174.587 0.20 1 627 154 173 HIS CA C 58.559 0.20 1 628 154 173 HIS CB C 29.327 0.20 1 629 154 173 HIS N N 118.107 0.20 1 630 155 174 LEU H H 8.217 0.02 1 631 155 174 LEU C C 175.459 0.20 1 632 155 174 LEU CA C 56.196 0.20 1 633 155 174 LEU CB C 42.99 0.20 1 634 155 174 LEU N N 117.43 0.20 1 635 156 175 PHE H H 8.081 0.02 1 636 156 175 PHE C C 173.33 0.20 1 637 156 175 PHE CA C 57.796 0.20 1 638 156 175 PHE CB C 39.731 0.20 1 639 156 175 PHE N N 111.014 0.20 1 640 157 176 PRO C C 173.936 0.20 1 641 157 176 PRO CB C 32.883 0.20 1 642 158 177 TRP H H 8.505 0.02 1 643 158 177 TRP C C 173.622 0.20 1 644 158 177 TRP CA C 55.211 0.20 1 645 158 177 TRP CB C 28.128 0.20 1 646 158 177 TRP N N 122.597 0.20 1 647 159 178 SER H H 7.877 0.02 1 648 159 178 SER C C 171.211 0.20 1 649 159 178 SER CA C 62.553 0.20 1 650 159 178 SER CB C 60.652 0.20 1 651 159 178 SER N N 118.683 0.20 1 652 160 179 THR H H 7.554 0.02 1 653 160 179 THR C C 171.627 0.20 1 654 160 179 THR CA C 66.004 0.20 1 655 160 179 THR CB C 66.923 0.20 1 656 160 179 THR N N 118.994 0.20 1 657 161 180 ARG H H 7.235 0.02 1 658 161 180 ARG C C 173.759 0.20 1 659 161 180 ARG CA C 57.279 0.20 1 660 161 180 ARG CB C 28.38 0.20 1 661 161 180 ARG N N 122.311 0.20 1 662 162 181 PHE H H 7.12 0.02 1 663 162 181 PHE C C 174.511 0.20 1 664 162 181 PHE CA C 58.993 0.20 1 665 162 181 PHE CB C 37.991 0.20 1 666 162 181 PHE N N 116.379 0.20 1 667 163 182 LEU H H 7.925 0.02 1 668 163 182 LEU C C 175.297 0.20 1 669 163 182 LEU CA C 56.754 0.20 1 670 163 182 LEU CB C 40.593 0.20 1 671 163 182 LEU N N 119.87 0.20 1 672 164 183 ASP H H 8.498 0.02 1 673 164 183 ASP C C 177.458 0.20 1 674 164 183 ASP CA C 57.145 0.20 1 675 164 183 ASP CB C 39.243 0.20 1 676 164 183 ASP N N 120.524 0.20 1 677 165 184 VAL H H 7.561 0.02 1 678 165 184 VAL C C 174.593 0.20 1 679 165 184 VAL CA C 65.827 0.20 1 680 165 184 VAL CB C 30.64 0.20 1 681 165 184 VAL N N 120.731 0.20 1 682 166 185 PHE H H 8.54 0.02 1 683 166 185 PHE C C 173.99 0.20 1 684 166 185 PHE CA C 62.179 0.20 1 685 166 185 PHE CB C 39.221 0.20 1 686 166 185 PHE N N 121.497 0.20 1 687 167 186 ILE H H 8.859 0.02 1 688 167 186 ILE C C 175.199 0.20 1 689 167 186 ILE CA C 65.421 0.20 1 690 167 186 ILE CB C 38.394 0.20 1 691 167 186 ILE N N 117.469 0.20 1 692 168 187 GLU H H 7.096 0.02 1 693 168 187 GLU C C 175.937 0.20 1 694 168 187 GLU CA C 58.332 0.20 1 695 168 187 GLU CB C 29.086 0.20 1 696 168 187 GLU N N 117.879 0.20 1 697 169 188 LYS H H 7.795 0.02 1 698 169 188 LYS C C 174.984 0.20 1 699 169 188 LYS CA C 54.502 0.20 1 700 169 188 LYS CB C 32.326 0.20 1 701 169 188 LYS N N 114.852 0.20 1 702 170 189 ALA H H 7.877 0.02 1 703 170 189 ALA C C 177.101 0.20 1 704 170 189 ALA CA C 55.064 0.20 1 705 170 189 ALA CB C 16.52 0.20 1 706 170 189 ALA N N 123.195 0.20 1 707 171 190 GLU H H 8.894 0.02 1 708 171 190 GLU C C 172.232 0.20 1 709 171 190 GLU CA C 57.499 0.20 1 710 171 190 GLU CB C 27.015 0.20 1 711 171 190 GLU N N 110.734 0.20 1 712 172 191 HIS H H 7.359 0.02 1 713 172 191 HIS C C 171.967 0.20 1 714 172 191 HIS CA C 55.282 0.20 1 715 172 191 HIS CB C 33.829 0.20 1 716 172 191 HIS N N 119.222 0.20 1 717 173 192 PRO C C 176.048 0.20 1 718 173 192 PRO CA C 64.782 0.20 1 719 173 192 PRO CB C 30.855 0.20 1 720 174 193 PHE H H 9.413 0.02 1 721 174 193 PHE C C 173.917 0.20 1 722 174 193 PHE CA C 61.537 0.20 1 723 174 193 PHE CB C 39.064 0.20 1 724 174 193 PHE N N 119.823 0.20 1 725 175 194 TYR H H 7.134 0.02 1 726 175 194 TYR C C 174.666 0.20 1 727 175 194 TYR CA C 63.826 0.20 1 728 175 194 TYR CB C 38.016 0.20 1 729 175 194 TYR N N 115.007 0.20 1 730 176 195 ARG H H 8.783 0.02 1 731 176 195 ARG C C 174.923 0.20 1 732 176 195 ARG CA C 60.154 0.20 1 733 176 195 ARG CB C 28.691 0.20 1 734 176 195 ARG N N 121.195 0.20 1 735 177 196 ALA H H 7.209 0.02 1 736 177 196 ALA C C 175.814 0.20 1 737 177 196 ALA CA C 54.317 0.20 1 738 177 196 ALA CB C 15.088 0.20 1 739 177 196 ALA N N 121.024 0.20 1 740 178 197 LEU H H 8.1 0.02 1 741 178 197 LEU C C 176.647 0.20 1 742 178 197 LEU CA C 57.342 0.20 1 743 178 197 LEU CB C 41.379 0.20 1 744 178 197 LEU N N 120.16 0.20 1 745 179 198 GLY H H 8.493 0.02 1 746 179 198 GLY C C 172.448 0.20 1 747 179 198 GLY CA C 47.14 0.20 1 748 179 198 GLY N N 106.169 0.20 1 749 180 199 GLU H H 8.438 0.02 1 750 180 199 GLU C C 176.257 0.20 1 751 180 199 GLU CA C 59.634 0.20 1 752 180 199 GLU CB C 29.123 0.20 1 753 180 199 GLU N N 124.332 0.20 1 754 181 200 LEU H H 9.228 0.02 1 755 181 200 LEU C C 178.391 0.20 1 756 181 200 LEU CA C 57.356 0.20 1 757 181 200 LEU CB C 41.397 0.20 1 758 181 200 LEU N N 122.17 0.20 1 759 182 201 ALA H H 9.07 0.02 1 760 182 201 ALA C C 175.038 0.20 1 761 182 201 ALA CA C 54.846 0.20 1 762 182 201 ALA CB C 17.593 0.20 1 763 182 201 ALA N N 124.216 0.20 1 764 183 202 ARG H H 9.01 0.02 1 765 183 202 ARG C C 176.81 0.20 1 766 183 202 ARG CA C 59.66 0.20 1 767 183 202 ARG CB C 30.101 0.20 1 768 183 202 ARG N N 121.32 0.20 1 769 184 203 LEU H H 8.422 0.02 1 770 184 203 LEU C C 177.344 0.20 1 771 184 203 LEU CA C 57.206 0.20 1 772 184 203 LEU CB C 43.149 0.20 1 773 184 203 LEU N N 118.384 0.20 1 774 185 204 THR H H 8.13 0.02 1 775 185 204 THR C C 171.908 0.20 1 776 185 204 THR CA C 66.888 0.20 1 777 185 204 THR CB C 68.209 0.20 1 778 185 204 THR N N 117.803 0.20 1 779 186 205 LEU H H 8.683 0.02 1 780 186 205 LEU C C 176.752 0.20 1 781 186 205 LEU CA C 58.866 0.20 1 782 186 205 LEU CB C 37.594 0.20 1 783 186 205 LEU N N 121.69 0.20 1 784 187 206 ALA H H 7.496 0.02 1 785 187 206 ALA C C 178.026 0.20 1 786 187 206 ALA CA C 54.57 0.20 1 787 187 206 ALA CB C 16.957 0.20 1 788 187 206 ALA N N 121.205 0.20 1 789 188 207 GLN H H 7.192 0.02 1 790 188 207 GLN C C 177.298 0.20 1 791 188 207 GLN CA C 58.031 0.20 1 792 188 207 GLN CB C 26.97 0.20 1 793 188 207 GLN N N 120.11 0.20 1 794 189 208 TRP H H 7.882 0.02 1 795 189 208 TRP C C 175.916 0.20 1 796 189 208 TRP CA C 57.698 0.20 1 797 189 208 TRP CB C 28.314 0.20 1 798 189 208 TRP N N 122.295 0.20 1 799 190 209 GLN H H 8.537 0.02 1 800 190 209 GLN C C 175.699 0.20 1 801 190 209 GLN CA C 59.031 0.20 1 802 190 209 GLN CB C 26.295 0.20 1 803 190 209 GLN N N 118.332 0.20 1 804 191 210 SER H H 7.469 0.02 1 805 191 210 SER C C 176.651 0.20 1 806 191 210 SER CA C 60.14 0.20 1 807 191 210 SER CB C 62.795 0.20 1 808 191 210 SER N N 113.658 0.20 1 809 192 211 GLN H H 7.423 0.02 1 810 192 211 GLN C C 172.984 0.20 1 811 192 211 GLN CA C 54.852 0.20 1 812 192 211 GLN CB C 29.383 0.20 1 813 192 211 GLN N N 119.699 0.20 1 814 193 212 LEU H H 6.868 0.02 1 815 193 212 LEU C C 175.267 0.20 1 816 193 212 LEU CA C 55.514 0.20 1 817 193 212 LEU CB C 42.255 0.20 1 818 193 212 LEU N N 119.952 0.20 1 819 194 213 LEU H H 10.151 0.02 1 820 194 213 LEU C C 175.552 0.20 1 821 194 213 LEU CA C 55.978 0.20 1 822 194 213 LEU CB C 42.138 0.20 1 823 194 213 LEU N N 124.417 0.20 1 824 195 214 ILE H H 7.907 0.02 1 825 195 214 ILE C C 173.151 0.20 1 826 195 214 ILE CA C 57.779 0.20 1 827 195 214 ILE CB C 38.895 0.20 1 828 195 214 ILE N N 110.787 0.20 1 829 196 215 PRO C C 174.44 0.20 1 830 196 215 PRO CA C 61.938 0.20 1 831 196 215 PRO CB C 31.319 0.20 1 832 197 216 VAL H H 8.163 0.02 1 833 197 216 VAL C C 174.711 0.20 1 834 197 216 VAL CA C 62.269 0.20 1 835 197 216 VAL CB C 31.465 0.20 1 836 197 216 VAL N N 121.542 0.20 1 837 198 217 ALA H H 8.128 0.02 1 838 198 217 ALA C C 173.178 0.20 1 839 198 217 ALA CA C 51.905 0.20 1 840 198 217 ALA CB C 18.201 0.20 1 841 198 217 ALA N N 130.713 0.20 1 842 199 218 VAL H H 8.106 0.02 1 843 199 218 VAL C C 173.514 0.20 1 844 199 218 VAL CA C 62.615 0.20 1 845 199 218 VAL CB C 30.468 0.20 1 846 199 218 VAL N N 123.397 0.20 1 847 200 219 LYS H H 7.896 0.02 1 848 200 219 LYS C C 171.14 0.20 1 849 200 219 LYS CA C 52.247 0.20 1 850 200 219 LYS CB C 34.239 0.20 1 851 200 219 LYS N N 127.36 0.20 1 852 201 220 PRO C C 171.493 0.20 1 853 201 220 PRO CA C 62.432 0.20 1 854 201 220 PRO CB C 31.108 0.20 1 855 202 221 LEU H H 7.802 0.02 1 856 202 221 LEU C C 176.468 0.20 1 857 202 221 LEU CA C 52.605 0.20 1 858 202 221 LEU CB C 44.316 0.20 1 859 202 221 LEU N N 119.217 0.20 1 860 203 222 PHE H H 8.741 0.02 1 861 203 222 PHE C C 172.67 0.20 1 862 203 222 PHE CA C 58.49 0.20 1 863 203 222 PHE CB C 39.633 0.20 1 864 203 222 PHE N N 118.603 0.20 1 865 204 223 ARG H H 7.664 0.02 1 866 204 223 ARG C C 178.047 0.20 1 867 204 223 ARG CA C 56.308 0.20 1 868 204 223 ARG CB C 31.858 0.20 1 869 204 223 ARG N N 125.01 0.20 1 stop_ save_ save_assigned_chem_shift_list_complex _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D NHNCACB' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DmsD _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 1 20 MET H H 8.345 0.02 1 2 1 20 MET CA C 55.066 0.20 1 3 1 20 MET CB C 32.068 0.20 1 4 1 20 MET N N 121.979 0.20 1 5 2 21 THR H H 8.071 0.02 1 6 2 21 THR CA C 61.336 0.20 1 7 2 21 THR CB C 69.071 0.20 1 8 2 21 THR N N 116.828 0.20 1 9 3 22 HIS H H 8.477 0.02 1 10 3 22 HIS CA C 57.881 0.20 1 11 3 22 HIS CB C 32.024 0.20 1 12 3 22 HIS N N 126.009 0.20 1 13 4 23 PHE H H 8.186 0.02 1 14 4 23 PHE N N 125.054 0.20 1 15 8 27 ASP H H 7.17 0.02 1 16 8 27 ASP CA C 55.812 0.20 1 17 8 27 ASP CB C 39.237 0.20 1 18 8 27 ASP N N 114.001 0.20 1 19 9 28 ASN H H 8.527 0.02 1 20 9 28 ASN CA C 53.546 0.20 1 21 9 28 ASN CB C 37.101 0.20 1 22 9 28 ASN N N 112.254 0.20 1 23 10 29 PHE H H 7.735 0.02 1 24 10 29 PHE N N 120.955 0.20 1 25 11 30 SER H H 8.261 0.02 1 26 11 30 SER N N 112.673 0.20 1 27 12 31 VAL H H 6.905 0.02 1 28 12 31 VAL CA C 66.308 0.20 1 29 12 31 VAL CB C 31.412 0.20 1 30 12 31 VAL N N 121.919 0.20 1 31 13 32 ALA H H 7.583 0.02 1 32 13 32 ALA CA C 54.954 0.20 1 33 13 32 ALA CB C 16.799 0.20 1 34 13 32 ALA N N 119.638 0.20 1 35 14 33 ALA H H 8.413 0.02 1 36 14 33 ALA CA C 55.341 0.20 1 37 14 33 ALA CB C 16.486 0.20 1 38 14 33 ALA N N 118.888 0.20 1 39 15 34 ARG H H 8.126 0.02 1 40 15 34 ARG CA C 60.08 0.20 1 41 15 34 ARG CB C 31.161 0.20 1 42 15 34 ARG N N 116.08 0.20 1 43 16 35 VAL H H 8.42 0.02 1 44 16 35 VAL CA C 62.273 0.20 1 45 16 35 VAL CB C 30.366 0.20 1 46 16 35 VAL N N 121.543 0.20 1 47 18 37 GLY H H 8.69 0.02 1 48 18 37 GLY CA C 48.93 0.20 1 49 18 37 GLY N N 104.966 0.20 1 50 19 38 ALA H H 8.605 0.02 1 51 19 38 ALA CA C 54.732 0.20 1 52 19 38 ALA N N 120.383 0.20 1 53 20 39 LEU H H 7.658 0.02 1 54 20 39 LEU CA C 54.897 0.20 1 55 20 39 LEU CB C 42.508 0.20 1 56 20 39 LEU N N 115.295 0.20 1 57 21 40 PHE CA C 56.348 0.20 1 58 21 40 PHE CB C 42.071 0.20 1 59 21 40 PHE N N 114.158 0.20 1 60 22 41 TYR H H 8.453 0.02 1 61 22 41 TYR CA C 56.478 0.20 1 62 22 41 TYR CB C 39.319 0.20 1 63 22 41 TYR N N 118.7 0.20 1 64 23 42 TYR H H 8.51 0.02 1 65 23 42 TYR CA C 55.707 0.20 1 66 23 42 TYR CB C 39.176 0.20 1 67 23 42 TYR N N 116.604 0.20 1 68 24 43 ALA H H 7.646 0.02 1 69 24 43 ALA CA C 49.013 0.20 1 70 24 43 ALA CB C 15.914 0.20 1 71 24 43 ALA N N 122.501 0.20 1 72 25 44 PRO CA C 64.806 0.20 1 73 25 44 PRO CB C 29.813 0.20 1 74 26 45 GLU H H 8.285 0.02 1 75 26 45 GLU CA C 54.942 0.20 1 76 26 45 GLU CB C 28.117 0.20 1 77 26 45 GLU N N 115.64 0.20 1 78 27 46 SER H H 7.776 0.02 1 79 27 46 SER CA C 58.463 0.20 1 80 27 46 SER CB C 64.754 0.20 1 81 27 46 SER N N 118.61 0.20 1 82 28 47 ALA H H 8.695 0.02 1 83 28 47 ALA CA C 53.767 0.20 1 84 28 47 ALA CB C 17.311 0.20 1 85 28 47 ALA N N 123.004 0.20 1 86 29 48 GLU H H 8.79 0.02 1 87 29 48 GLU CA C 60.176 0.20 1 88 29 48 GLU CB C 29.832 0.20 1 89 29 48 GLU N N 115.12 0.20 1 90 30 49 ALA H H 7.181 0.02 1 91 30 49 ALA CA C 52.164 0.20 1 92 30 49 ALA CB C 20.066 0.20 1 93 30 49 ALA N N 115.791 0.20 1 94 31 50 ALA H H 8.648 0.02 1 95 31 50 ALA CA C 57.052 0.20 1 96 31 50 ALA CB C 14.666 0.20 1 97 31 50 ALA N N 124.254 0.20 1 98 32 51 PRO CA C 65.218 0.20 1 99 32 51 PRO CB C 30.809 0.20 1 100 33 52 LEU H H 7.186 0.02 1 101 33 52 LEU CA C 56.336 0.20 1 102 33 52 LEU CB C 40.385 0.20 1 103 33 52 LEU N N 115.577 0.20 1 104 34 53 VAL H H 8.006 0.02 1 105 34 53 VAL CA C 66.032 0.20 1 106 34 53 VAL CB C 31.36 0.20 1 107 34 53 VAL N N 121.068 0.20 1 108 35 54 ALA H H 7.678 0.02 1 109 35 54 ALA CA C 54.651 0.20 1 110 35 54 ALA CB C 16.934 0.20 1 111 35 54 ALA N N 120.039 0.20 1 112 36 55 VAL H H 7.127 0.02 1 113 36 55 VAL CA C 65.148 0.20 1 114 36 55 VAL CB C 30.794 0.20 1 115 36 55 VAL N N 117.289 0.20 1 116 37 56 LEU H H 7.189 0.02 1 117 37 56 LEU CA C 55.975 0.20 1 118 37 56 LEU CB C 40.726 0.20 1 119 37 56 LEU N N 115.979 0.20 1 120 38 57 THR H H 7.293 0.02 1 121 38 57 THR CA C 61.004 0.20 1 122 38 57 THR CB C 68.518 0.20 1 123 38 57 THR N N 105.239 0.20 1 124 39 58 SER H H 7.553 0.02 1 125 39 58 SER CA C 58.96 0.20 1 126 39 58 SER CB C 65.467 0.20 1 127 39 58 SER N N 116.481 0.20 1 128 40 59 ASP H H 8.37 0.02 1 129 40 59 ASP CA C 55.341 0.20 1 130 40 59 ASP CB C 40.687 0.20 1 131 40 59 ASP N N 119.871 0.20 1 132 41 60 GLY H H 9.18 0.02 1 133 41 60 GLY CA C 44.643 0.20 1 134 41 60 GLY N N 111.437 0.20 1 135 42 61 TRP H H 7.41 0.02 1 136 42 61 TRP CA C 57.192 0.20 1 137 42 61 TRP CB C 27.91 0.20 1 138 42 61 TRP N N 121.328 0.20 1 139 43 62 GLU H H 9.532 0.02 1 140 43 62 GLU CA C 58.461 0.20 1 141 43 62 GLU CB C 25.725 0.20 1 142 43 62 GLU N N 125.098 0.20 1 143 44 63 THR H H 7.231 0.02 1 144 44 63 THR CA C 62.634 0.20 1 145 44 63 THR CB C 68.27 0.20 1 146 44 63 THR N N 111.029 0.20 1 147 45 64 GLN H H 7.847 0.02 1 148 45 64 GLN CA C 54.983 0.20 1 149 45 64 GLN CB C 30.121 0.20 1 150 45 64 GLN N N 119.406 0.20 1 151 46 65 TRP H H 7.538 0.02 1 152 46 65 TRP CA C 54.234 0.20 1 153 46 65 TRP CB C 30.615 0.20 1 154 46 65 TRP N N 122.225 0.20 1 155 47 66 PRO CA C 62.325 0.20 1 156 47 66 PRO CB C 28.123 0.20 1 157 48 67 LEU H H 8.751 0.02 1 158 48 67 LEU CA C 52.402 0.20 1 159 48 67 LEU CB C 45.494 0.20 1 160 48 67 LEU N N 124.286 0.20 1 161 49 68 PRO CA C 62.276 0.20 1 162 49 68 PRO CB C 31.453 0.20 1 163 50 69 GLU H H 8.891 0.02 1 164 50 69 GLU CA C 60.037 0.20 1 165 50 69 GLU CB C 28.831 0.20 1 166 50 69 GLU N N 125.82 0.20 1 167 51 70 ALA H H 8.838 0.02 1 168 51 70 ALA CA C 54.706 0.20 1 169 51 70 ALA CB C 17.702 0.20 1 170 51 70 ALA N N 119.506 0.20 1 171 52 71 SER H H 7.35 0.02 1 172 52 71 SER CA C 59.87 0.20 1 173 52 71 SER CB C 62.639 0.20 1 174 52 71 SER N N 111.718 0.20 1 175 53 72 LEU H H 7.183 0.02 1 176 53 72 LEU CA C 54.776 0.20 1 177 53 72 LEU CB C 41.883 0.20 1 178 54 73 ALA H H 7.606 0.02 1 179 54 73 ALA CA C 56.555 0.20 1 180 54 73 ALA CB C 14.924 0.20 1 181 54 73 ALA N N 122.363 0.20 1 182 55 74 PRO CA C 64.762 0.20 1 183 55 74 PRO CB C 30.286 0.20 1 184 56 75 LEU H H 7.377 0.02 1 185 56 75 LEU CA C 56.225 0.20 1 186 56 75 LEU CB C 39.724 0.20 1 187 56 75 LEU N N 117.864 0.20 1 188 57 76 VAL H H 7.96 0.02 1 189 57 76 VAL CA C 66.308 0.20 1 190 57 76 VAL CB C 31.31 0.20 1 191 57 76 VAL N N 120.445 0.20 1 192 58 77 THR H H 7.206 0.02 1 193 58 77 THR CA C 64.472 0.20 1 194 58 77 THR CB C 68.023 0.20 1 195 58 77 THR N N 111.389 0.20 1 196 59 78 ALA H H 7.546 0.02 1 197 59 78 ALA CA C 55.452 0.20 1 198 59 78 ALA CB C 18.172 0.20 1 199 59 78 ALA N N 113.434 0.20 1 200 60 79 PHE H H 8.504 0.02 1 201 60 79 PHE CA C 61.06 0.20 1 202 60 79 PHE CB C 39.622 0.20 1 203 60 79 PHE N N 115.208 0.20 1 204 61 80 GLN H H 7.153 0.02 1 205 61 80 GLN CA C 55.562 0.20 1 206 61 80 GLN CB C 28.434 0.20 1 207 61 80 GLN N N 113.794 0.20 1 208 62 81 THR H H 7.525 0.02 1 209 62 81 THR CA C 64.126 0.20 1 210 62 81 THR CB C 68.969 0.20 1 211 62 81 THR N N 119.244 0.20 1 212 63 82 GLN H H 8.753 0.02 1 213 63 82 GLN CA C 55.535 0.20 1 214 63 82 GLN CB C 28.532 0.20 1 215 63 82 GLN N N 127.289 0.20 1 216 64 83 CYS H H 8.389 0.02 1 217 64 83 CYS CA C 56.695 0.20 1 218 64 83 CYS CB C 29.154 0.20 1 219 64 83 CYS N N 121.213 0.20 1 220 65 84 GLU H H 8.782 0.02 1 221 65 84 GLU CA C 58.656 0.20 1 222 65 84 GLU CB C 29.018 0.20 1 223 65 84 GLU N N 124.519 0.20 1 224 66 85 GLU H H 7.955 0.02 1 225 66 85 GLU CA C 55.59 0.20 1 226 66 85 GLU CB C 30.776 0.20 1 227 66 85 GLU N N 122.811 0.20 1 228 67 86 THR H H 8.707 0.02 1 229 67 86 THR CA C 61.281 0.20 1 230 67 86 THR CB C 70.259 0.20 1 231 67 86 THR N N 119.969 0.20 1 232 68 87 HIS H H 8.54 0.02 1 233 68 87 HIS CA C 60.783 0.20 1 234 68 87 HIS CB C 28.906 0.20 1 235 68 87 HIS N N 119.072 0.20 1 236 69 88 ALA H H 8.796 0.02 1 237 69 88 ALA CA C 55.037 0.20 1 238 69 88 ALA CB C 17.756 0.20 1 239 69 88 ALA N N 119.629 0.20 1 240 70 89 GLN H H 8.017 0.02 1 241 70 89 GLN CB C 28.249 0.20 1 242 70 89 GLN N N 119.561 0.20 1 243 71 90 ALA H H 8.383 0.02 1 244 71 90 ALA CA C 54.607 0.20 1 245 71 90 ALA CB C 17.008 0.20 1 246 71 90 ALA N N 125.063 0.20 1 247 72 91 TRP H H 8.805 0.02 1 248 72 91 TRP CA C 60.424 0.20 1 249 72 91 TRP CB C 28.519 0.20 1 250 72 91 TRP N N 118.529 0.20 1 251 73 92 GLN H H 7.766 0.02 1 252 73 92 GLN CA C 58.047 0.20 1 253 73 92 GLN CB C 27.496 0.20 1 254 73 92 GLN N N 116.084 0.20 1 255 74 93 ARG H H 7.413 0.02 1 256 74 93 ARG CB C 29.466 0.20 1 257 74 93 ARG N N 114.373 0.20 1 258 75 94 LEU H H 7.317 0.02 1 259 75 94 LEU CB C 44.764 0.20 1 260 75 94 LEU N N 121.613 0.20 1 261 76 95 PHE H H 9.305 0.02 1 262 76 95 PHE CB C 36.086 0.20 1 263 76 95 PHE N N 119.129 0.20 1 264 79 98 PRO CA C 63.61 0.20 1 265 79 98 PRO CB C 33.166 0.20 1 266 80 99 TRP H H 7.277 0.02 1 267 80 99 TRP CA C 54.748 0.20 1 268 80 99 TRP CB C 35.07 0.20 1 269 80 99 TRP N N 123.491 0.20 1 270 81 100 ALA H H 8.352 0.02 1 271 81 100 ALA CA C 52.372 0.20 1 272 81 100 ALA CB C 17.492 0.20 1 273 81 100 ALA N N 123.467 0.20 1 274 82 101 LEU H H 8.557 0.02 1 275 82 101 LEU CB C 38.985 0.20 1 276 82 101 LEU N N 123.384 0.20 1 277 83 102 PRO CA C 64.132 0.20 1 278 83 102 PRO CB C 31.452 0.20 1 279 84 103 SER H H 8.272 0.02 1 280 84 103 SER CA C 54.044 0.20 1 281 84 103 SER CB C 62.808 0.20 1 282 84 103 SER N N 109.996 0.20 1 283 90 109 VAL H H 7.273 0.02 1 284 90 109 VAL CA C 65.008 0.20 1 285 90 109 VAL CB C 29.289 0.20 1 286 90 109 VAL N N 121.446 0.20 1 287 91 110 TRP H H 7.122 0.02 1 288 91 110 TRP CA C 65.286 0.20 1 289 91 110 TRP CB C 30.905 0.20 1 290 91 110 TRP N N 117.993 0.20 1 291 92 111 LEU H H 7.487 0.02 1 292 92 111 LEU CA C 55.921 0.20 1 293 92 111 LEU CB C 40.286 0.20 1 294 92 111 LEU N N 117.798 0.20 1 295 93 112 ASP H H 8.415 0.02 1 296 93 112 ASP CA C 53.325 0.20 1 297 93 112 ASP CB C 43.849 0.20 1 298 93 112 ASP N N 122.56 0.20 1 299 94 113 ARG H H 8.163 0.02 1 300 94 113 ARG CA C 57.964 0.20 1 301 94 113 ARG CB C 29.123 0.20 1 302 94 113 ARG N N 126.578 0.20 1 303 95 114 GLU H H 8.814 0.02 1 304 95 114 GLU CA C 55.617 0.20 1 305 95 114 GLU CB C 29.042 0.20 1 306 95 114 GLU N N 117.568 0.20 1 307 96 115 SER H H 8.398 0.02 1 308 96 115 SER CA C 58.212 0.20 1 309 96 115 SER CB C 61.444 0.20 1 310 96 115 SER N N 114.291 0.20 1 311 97 116 VAL H H 8.219 0.02 1 312 97 116 VAL N N 117.418 0.20 1 313 98 117 LEU H H 7.155 0.02 1 314 98 117 LEU N N 119.433 0.20 1 315 100 119 GLY H H 8.463 0.02 1 316 100 119 GLY CA C 44.123 0.20 1 317 100 119 GLY N N 109.872 0.20 1 318 101 120 ASP H H 10.027 0.02 1 319 101 120 ASP N N 123.485 0.20 1 320 102 121 SER H H 9.042 0.02 1 321 102 121 SER N N 119.057 0.20 1 322 103 122 THR H H 7.299 0.02 1 323 103 122 THR CA C 66.087 0.20 1 324 103 122 THR CB C 67.222 0.20 1 325 103 122 THR N N 125.636 0.20 1 326 104 123 LEU H H 8.05 0.02 1 327 104 123 LEU CB C 39.411 0.20 1 328 104 123 LEU N N 121.075 0.20 1 329 105 124 ALA H H 8.115 0.02 1 330 105 124 ALA CA C 54.852 0.20 1 331 105 124 ALA CB C 16.98 0.20 1 332 105 124 ALA N N 123.532 0.20 1 333 106 125 LEU H H 7.847 0.02 1 334 106 125 LEU CA C 57.647 0.20 1 335 106 125 LEU CB C 39.22 0.20 1 336 106 125 LEU N N 122.868 0.20 1 337 107 126 ARG H H 8.671 0.02 1 338 107 126 ARG CA C 59.626 0.20 1 339 107 126 ARG CB C 30.08 0.20 1 340 107 126 ARG N N 121.664 0.20 1 341 108 127 GLN H H 8.452 0.02 1 342 108 127 GLN CA C 58.492 0.20 1 343 108 127 GLN CB C 27.141 0.20 1 344 108 127 GLN N N 119.669 0.20 1 345 109 128 TRP H H 8.065 0.02 1 346 109 128 TRP CA C 61.606 0.20 1 347 109 128 TRP CB C 27.809 0.20 1 348 109 128 TRP N N 123.425 0.20 1 349 110 129 MET H H 9.225 0.02 1 350 110 129 MET CA C 59.772 0.20 1 351 110 129 MET CB C 32.758 0.20 1 352 110 129 MET N N 118.088 0.20 1 353 111 130 ARG H H 8.076 0.02 1 354 111 130 ARG CA C 58.536 0.20 1 355 111 130 ARG CB C 28.756 0.20 1 356 111 130 ARG N N 119.189 0.20 1 357 112 131 GLU H H 8.277 0.02 1 358 112 131 GLU CA C 58.579 0.20 1 359 112 131 GLU CB C 35.96 0.20 1 360 112 131 GLU N N 122.036 0.20 1 361 113 132 LYS H H 7.729 0.02 1 362 113 132 LYS CA C 53.979 0.20 1 363 113 132 LYS CB C 31.332 0.20 1 364 113 132 LYS N N 114.374 0.20 1 365 114 133 GLY H H 7.811 0.02 1 366 114 133 GLY CA C 46.352 0.20 1 367 114 133 GLY N N 109.375 0.20 1 368 115 134 ILE H H 8.253 0.02 1 369 115 134 ILE CA C 60.965 0.20 1 370 115 134 ILE CB C 40.152 0.20 1 371 115 134 ILE N N 122.252 0.20 1 372 116 135 GLN H H 8.967 0.02 1 373 116 135 GLN CA C 53.558 0.20 1 374 116 135 GLN CB C 30.924 0.20 1 375 116 135 GLN N N 127.304 0.20 1 376 117 136 PHE H H 8.944 0.02 1 377 117 136 PHE CA C 53.368 0.20 1 378 117 136 PHE CB C 40.268 0.20 1 379 117 136 PHE N N 127.823 0.20 1 380 118 137 GLU H H 8.221 0.02 1 381 118 137 GLU CA C 54.562 0.20 1 382 118 137 GLU CB C 26.994 0.20 1 383 118 137 GLU N N 129.294 0.20 1 384 119 138 MET H H 7.339 0.02 1 385 119 138 MET CA C 54.647 0.20 1 386 119 138 MET CB C 32.552 0.20 1 387 119 138 MET N N 122.834 0.20 1 388 121 140 GLN H H 8.507 0.02 1 389 121 140 GLN N N 121.952 0.20 1 390 125 144 GLU H H 10.275 0.02 1 391 125 144 GLU CA C 58.667 0.20 1 392 125 144 GLU CB C 28.931 0.20 1 393 125 144 GLU N N 119.528 0.20 1 394 126 145 ASP H H 8.399 0.02 1 395 126 145 ASP CA C 52.087 0.20 1 396 126 145 ASP CB C 39.046 0.20 1 397 126 145 ASP N N 114.94 0.20 1 398 127 146 HIS H H 6.905 0.02 1 399 127 146 HIS CA C 57.092 0.20 1 400 127 146 HIS CB C 31.417 0.20 1 401 127 146 HIS N N 120.201 0.20 1 402 131 150 LEU H H 8.646 0.02 1 403 131 150 LEU N N 121.038 0.20 1 404 134 153 MET H H 8.638 0.02 1 405 134 153 MET CA C 52.524 0.20 1 406 134 153 MET N N 123.159 0.20 1 407 135 154 ALA H H 8.54 0.02 1 408 135 154 ALA CB C 17.27 0.20 1 409 135 154 ALA N N 123.22 0.20 1 410 136 155 ALA CB C 17.188 0.20 1 411 137 156 TRP H H 8.287 0.02 1 412 137 156 TRP CA C 61.458 0.20 1 413 137 156 TRP CB C 27.618 0.20 1 414 137 156 TRP N N 119.391 0.20 1 415 138 157 LEU H H 8.979 0.02 1 416 138 157 LEU CA C 57.472 0.20 1 417 138 157 LEU CB C 40.677 0.20 1 418 138 157 LEU N N 120.352 0.20 1 419 139 158 ALA H H 8.376 0.02 1 420 139 158 ALA CA C 55.376 0.20 1 421 139 158 ALA CB C 18.378 0.20 1 422 139 158 ALA N N 122.628 0.20 1 423 140 159 GLU H H 8.919 0.02 1 424 140 159 GLU CA C 58.142 0.20 1 425 140 159 GLU CB C 28.332 0.20 1 426 140 159 GLU N N 119.618 0.20 1 427 141 160 ASN H H 7.106 0.02 1 428 141 160 ASN CA C 53.232 0.20 1 429 141 160 ASN CB C 38.999 0.20 1 430 141 160 ASN N N 115.43 0.20 1 431 142 161 GLY H H 7.776 0.02 1 432 142 161 GLY CA C 45.753 0.20 1 433 142 161 GLY N N 108.546 0.20 1 434 143 162 ARG H H 7.939 0.02 1 435 143 162 ARG CA C 52.9 0.20 1 436 143 162 ARG CB C 26.131 0.20 1 437 143 162 ARG N N 122.088 0.20 1 438 144 163 GLN H H 7.334 0.02 1 439 144 163 GLN CA C 58.785 0.20 1 440 144 163 GLN CB C 27.088 0.20 1 441 144 163 GLN N N 120.685 0.20 1 442 146 165 GLU CA C 60.733 0.20 1 443 146 165 GLU CB C 28.756 0.20 1 444 147 166 CYS H H 7.93 0.02 1 445 147 166 CYS CA C 62.378 0.20 1 446 147 166 CYS CB C 24.869 0.20 1 447 147 166 CYS N N 118.272 0.20 1 448 148 167 GLU H H 7.584 0.02 1 449 148 167 GLU CA C 60.179 0.20 1 450 148 167 GLU CB C 28.34 0.20 1 451 148 167 GLU N N 117.025 0.20 1 452 149 168 GLU H H 7.979 0.02 1 453 149 168 GLU CA C 58.664 0.20 1 454 149 168 GLU CB C 29.647 0.20 1 455 149 168 GLU N N 118.303 0.20 1 456 150 169 LEU H H 7.977 0.02 1 457 150 169 LEU CA C 57.837 0.20 1 458 150 169 LEU CB C 40.035 0.20 1 459 150 169 LEU N N 119.18 0.20 1 460 151 170 LEU H H 7.571 0.02 1 461 151 170 LEU CA C 57.53 0.20 1 462 151 170 LEU CB C 39.271 0.20 1 463 151 170 LEU N N 116.665 0.20 1 464 152 171 ALA H H 8.911 0.02 1 465 152 171 ALA CA C 54.966 0.20 1 466 152 171 ALA CB C 18.225 0.20 1 467 152 171 ALA N N 120.022 0.20 1 468 153 172 TRP H H 8.298 0.02 1 469 153 172 TRP CB C 28.448 0.20 1 470 153 172 TRP N N 112.247 0.20 1 471 154 173 HIS H H 7.717 0.02 1 472 154 173 HIS CA C 58.838 0.20 1 473 154 173 HIS CB C 28.361 0.20 1 474 154 173 HIS N N 118.381 0.20 1 475 155 174 LEU H H 8.255 0.02 1 476 155 174 LEU N N 117.085 0.20 1 477 156 175 PHE H H 8.087 0.02 1 478 156 175 PHE N N 111.025 0.20 1 479 157 176 PRO CA C 62.465 0.20 1 480 157 176 PRO CB C 31.3 0.20 1 481 158 177 TRP H H 8.485 0.02 1 482 158 177 TRP CA C 58.287 0.20 1 483 158 177 TRP CB C 29.963 0.20 1 484 158 177 TRP N N 122.295 0.20 1 485 159 178 SER H H 7.899 0.02 1 486 159 178 SER CA C 62.683 0.20 1 487 159 178 SER CB C 60.585 0.20 1 488 159 178 SER N N 118.716 0.20 1 489 160 179 THR H H 7.501 0.02 1 490 160 179 THR CA C 65.798 0.20 1 491 160 179 THR CB C 66.978 0.20 1 492 160 179 THR N N 118.92 0.20 1 493 161 180 ARG H H 7.253 0.02 1 494 161 180 ARG CA C 57.298 0.20 1 495 161 180 ARG CB C 28.333 0.20 1 496 161 180 ARG N N 122.308 0.20 1 497 162 181 PHE H H 7.163 0.02 1 498 162 181 PHE CA C 59.015 0.20 1 499 162 181 PHE CB C 37.991 0.20 1 500 162 181 PHE N N 116.369 0.20 1 501 163 182 LEU H H 7.898 0.02 1 502 163 182 LEU CA C 56.745 0.20 1 503 163 182 LEU CB C 40.599 0.20 1 504 163 182 LEU N N 119.797 0.20 1 505 164 183 ASP H H 8.458 0.02 1 506 164 183 ASP CA C 57.385 0.20 1 507 164 183 ASP CB C 39.661 0.20 1 508 164 183 ASP N N 120.403 0.20 1 509 165 184 VAL H H 7.564 0.02 1 510 165 184 VAL CA C 65.825 0.20 1 511 165 184 VAL CB C 30.737 0.20 1 512 165 184 VAL N N 120.79 0.20 1 513 166 185 PHE H H 8.598 0.02 1 514 166 185 PHE CA C 57.968 0.20 1 515 166 185 PHE CB C 39.217 0.20 1 516 166 185 PHE N N 121.626 0.20 1 517 167 186 ILE H H 8.842 0.02 1 518 167 186 ILE CA C 65.65 0.20 1 519 167 186 ILE CB C 38.521 0.20 1 520 167 186 ILE N N 117.519 0.20 1 521 168 187 GLU H H 7.088 0.02 1 522 168 187 GLU CA C 58.315 0.20 1 523 168 187 GLU CB C 28.915 0.20 1 524 168 187 GLU N N 117.907 0.20 1 525 169 188 LYS H H 7.821 0.02 1 526 169 188 LYS CA C 54.241 0.20 1 527 169 188 LYS CB C 32.293 0.20 1 528 169 188 LYS N N 114.823 0.20 1 529 170 189 ALA H H 7.891 0.02 1 530 170 189 ALA CA C 55.085 0.20 1 531 170 189 ALA CB C 16.602 0.20 1 532 170 189 ALA N N 123.139 0.20 1 533 171 190 GLU H H 8.884 0.02 1 534 171 190 GLU CA C 57.676 0.20 1 535 171 190 GLU CB C 27.11 0.20 1 536 171 190 GLU N N 110.7 0.20 1 537 172 191 HIS H H 7.446 0.02 1 538 172 191 HIS CA C 54.952 0.20 1 539 172 191 HIS CB C 33.728 0.20 1 540 172 191 HIS N N 119.625 0.20 1 541 173 192 PRO CA C 64.78 0.20 1 542 173 192 PRO CB C 31.141 0.20 1 543 174 193 PHE H H 9.508 0.02 1 544 174 193 PHE CA C 61.315 0.20 1 545 174 193 PHE CB C 39.102 0.20 1 546 174 193 PHE N N 119.839 0.20 1 547 175 194 TYR H H 7.079 0.02 1 548 175 194 TYR CA C 63.642 0.20 1 549 175 194 TYR CB C 38.494 0.20 1 550 175 194 TYR N N 114.91 0.20 1 551 176 195 ARG H H 8.771 0.02 1 552 176 195 ARG CA C 60.092 0.20 1 553 176 195 ARG CB C 28.797 0.20 1 554 176 195 ARG N N 121.329 0.20 1 555 177 196 ALA H H 7.273 0.02 1 556 177 196 ALA CA C 54.559 0.20 1 557 177 196 ALA CB C 15.086 0.20 1 558 177 196 ALA N N 121.017 0.20 1 559 178 197 LEU H H 8.005 0.02 1 560 178 197 LEU CA C 57.66 0.20 1 561 178 197 LEU CB C 41.287 0.20 1 562 178 197 LEU N N 119.893 0.20 1 563 179 198 GLY H H 8.474 0.02 1 564 179 198 GLY CA C 47.101 0.20 1 565 179 198 GLY N N 108.14 0.20 1 566 180 199 GLU H H 8.461 0.02 1 567 180 199 GLU CA C 53.645 0.20 1 568 180 199 GLU CB C 29.105 0.20 1 569 180 199 GLU N N 111.478 0.20 1 570 181 200 LEU H H 9.149 0.02 1 571 181 200 LEU CA C 57.385 0.20 1 572 181 200 LEU CB C 41.629 0.20 1 573 181 200 LEU N N 122.183 0.20 1 574 182 201 ALA H H 8.997 0.02 1 575 182 201 ALA CA C 54.707 0.20 1 576 182 201 ALA CB C 17.712 0.20 1 577 182 201 ALA N N 123.934 0.20 1 578 183 202 ARG H H 8.988 0.02 1 579 183 202 ARG CA C 59.886 0.20 1 580 183 202 ARG CB C 30.054 0.20 1 581 183 202 ARG N N 121.319 0.20 1 582 184 203 LEU H H 8.426 0.02 1 583 184 203 LEU CA C 58.753 0.20 1 584 184 203 LEU CB C 42.131 0.20 1 585 184 203 LEU N N 118.244 0.20 1 586 185 204 THR H H 7.98 0.02 1 587 185 204 THR CA C 66.262 0.20 1 588 185 204 THR CB C 67.464 0.20 1 589 185 204 THR N N 115.96 0.20 1 590 186 205 LEU H H 8.609 0.02 1 591 186 205 LEU CA C 58.789 0.20 1 592 186 205 LEU CB C 37.685 0.20 1 593 186 205 LEU N N 121.694 0.20 1 594 187 206 ALA H H 7.454 0.02 1 595 187 206 ALA CA C 54.659 0.20 1 596 187 206 ALA CB C 17.096 0.20 1 597 187 206 ALA N N 121.092 0.20 1 598 188 207 GLN H H 7.147 0.02 1 599 188 207 GLN CA C 58.195 0.20 1 600 188 207 GLN CB C 26.907 0.20 1 601 188 207 GLN N N 119.797 0.20 1 602 189 208 TRP H H 7.87 0.02 1 603 189 208 TRP CB C 28.574 0.20 1 604 189 208 TRP N N 122.314 0.20 1 605 190 209 GLN H H 8.487 0.02 1 606 190 209 GLN CA C 58.841 0.20 1 607 191 210 SER H H 7.433 0.02 1 608 191 210 SER CA C 60.056 0.20 1 609 191 210 SER CB C 62.77 0.20 1 610 192 211 GLN H H 7.368 0.02 1 611 192 211 GLN CA C 54.728 0.20 1 612 192 211 GLN CB C 29.599 0.20 1 613 192 211 GLN N N 119.431 0.20 1 614 193 212 LEU H H 7.246 0.02 1 615 193 212 LEU CA C 55.792 0.20 1 616 193 212 LEU CB C 42.564 0.20 1 617 193 212 LEU N N 120.653 0.20 1 618 194 213 LEU H H 10.253 0.02 1 619 194 213 LEU CA C 55.366 0.20 1 620 194 213 LEU CB C 42.141 0.20 1 621 194 213 LEU N N 125.049 0.20 1 622 195 214 ILE H H 7.911 0.02 1 623 195 214 ILE N N 110.91 0.20 1 624 196 215 PRO CA C 61.779 0.20 1 625 196 215 PRO CB C 31.294 0.20 1 626 197 216 VAL H H 8.176 0.02 1 627 197 216 VAL CA C 62.364 0.20 1 628 197 216 VAL N N 121.652 0.20 1 629 198 217 ALA H H 8.178 0.02 1 630 198 217 ALA CA C 51.806 0.20 1 631 198 217 ALA CB C 18.211 0.20 1 632 198 217 ALA N N 116.845 0.20 1 633 199 218 VAL H H 8.092 0.02 1 634 199 218 VAL CA C 60.512 0.20 1 635 199 218 VAL CB C 30.449 0.20 1 636 199 218 VAL N N 123.458 0.20 1 637 200 219 LYS H H 7.895 0.02 1 638 200 219 LYS CA C 52.276 0.20 1 639 200 219 LYS CB C 34.561 0.20 1 640 200 219 LYS N N 127.404 0.20 1 641 201 220 PRO CA C 62.32 0.20 1 642 201 220 PRO CB C 30.923 0.20 1 643 202 221 LEU H H 7.787 0.02 1 644 202 221 LEU CA C 52.737 0.20 1 645 202 221 LEU CB C 44.36 0.20 1 646 202 221 LEU N N 119.229 0.20 1 647 203 222 PHE H H 8.74 0.02 1 648 203 222 PHE CA C 58.565 0.20 1 649 203 222 PHE CB C 39.679 0.20 1 650 203 222 PHE N N 118.555 0.20 1 651 204 223 ARG H H 7.664 0.02 1 652 204 223 ARG CA C 56.317 0.20 1 653 204 223 ARG CB C 31.888 0.20 1 654 204 223 ARG N N 124.999 0.20 1 stop_ save_ save_alternate_conform_chem_shift_list_alone _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D NHNCACBCO' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DmsD _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 14 33 ALA C C 176.494 0.20 1 2 14 33 ALA CA C 55.624 0.20 1 3 14 33 ALA CB C 16.203 0.20 1 4 15 34 ARG H H 7.841 0.02 1 5 15 34 ARG C C 176.007 0.20 1 6 15 34 ARG CA C 59.326 0.20 1 7 15 34 ARG CB C 28.766 0.20 1 8 15 34 ARG N N 116.429 0.20 1 9 16 35 VAL CA C 66.691 0.20 1 10 16 35 VAL CB C 31.286 0.20 1 11 17 36 LEU H H 8.274 0.02 1 12 17 36 LEU CA C 57.41 0.20 1 13 17 36 LEU CB C 42.917 0.20 1 14 17 36 LEU N N 114.357 0.20 1 15 18 37 GLY H H 8.847 0.02 1 16 18 37 GLY C C 172.421 0.20 1 17 18 37 GLY CA C 49.087 0.20 1 18 18 37 GLY N N 104.931 0.20 1 19 19 38 ALA CA C 54.837 0.20 1 20 19 38 ALA CB C 17.896 0.20 1 21 20 39 LEU H H 7.822 0.02 1 22 20 39 LEU CA C 56.176 0.20 1 23 20 39 LEU N N 115.613 0.20 1 24 23 42 TYR C C 168.848 0.20 1 25 23 42 TYR CA C 55.624 0.20 1 26 23 42 TYR CB C 39.675 0.20 1 27 24 43 ALA H H 7.631 0.02 1 28 24 43 ALA C C 175.372 0.20 1 29 24 43 ALA CA C 48.575 0.20 1 30 24 43 ALA CB C 15.888 0.20 1 31 24 43 ALA N N 121.103 0.20 1 32 25 44 PRO C C 173.794 0.20 1 33 25 44 PRO CA C 64.643 0.20 1 34 25 44 PRO CB C 29.868 0.20 1 35 26 45 GLU H H 8.358 0.02 1 36 26 45 GLU C C 174.615 0.20 1 37 26 45 GLU CA C 55.033 0.20 1 38 26 45 GLU CB C 28.044 0.20 1 39 26 45 GLU N N 115.714 0.20 1 40 27 46 SER H H 7.869 0.02 1 41 27 46 SER C C 171.181 0.20 1 42 27 46 SER CB C 64.8 0.20 1 43 27 46 SER N N 118.877 0.20 1 44 28 47 ALA C C 177.37 0.20 1 45 28 47 ALA CA C 54.167 0.20 1 46 28 47 ALA CB C 17.227 0.20 1 47 29 48 GLU H H 8.673 0.02 1 48 29 48 GLU C C 174.653 0.20 1 49 29 48 GLU CA C 59.444 0.20 1 50 29 48 GLU CB C 27.466 0.20 1 51 29 48 GLU N N 114.583 0.20 1 52 30 49 ALA C C 175.887 0.20 1 53 30 49 ALA CA C 52.08 0.20 1 54 30 49 ALA CB C 20.574 0.20 1 55 31 50 ALA H H 8.679 0.02 1 56 31 50 ALA C C 175.181 0.20 1 57 31 50 ALA CA C 57.003 0.20 1 58 31 50 ALA CB C 14.628 0.20 1 59 31 50 ALA N N 123.938 0.20 1 60 34 53 VAL C C 176.618 0.20 1 61 34 53 VAL CA C 66.179 0.20 1 62 34 53 VAL CB C 30.892 0.20 1 63 35 54 ALA H H 7.414 0.02 1 64 35 54 ALA C C 176.996 0.20 1 65 35 54 ALA CA C 54.64 0.20 1 66 35 54 ALA CB C 16.754 0.20 1 67 35 54 ALA N N 119.816 0.20 1 68 36 55 VAL C C 175.488 0.20 1 69 36 55 VAL CA C 65.706 0.20 1 70 36 55 VAL CB C 31.089 0.20 1 71 37 56 LEU H H 7.267 0.02 1 72 37 56 LEU C C 173.994 0.20 1 73 37 56 LEU CA C 55.821 0.20 1 74 37 56 LEU CB C 40.095 0.20 1 75 37 56 LEU N N 116.709 0.20 1 76 38 57 THR H H 7.318 0.02 1 77 38 57 THR C C 170.211 0.20 1 78 38 57 THR CA C 60.941 0.20 1 79 38 57 THR CB C 68.738 0.20 1 80 38 57 THR N N 105.162 0.20 1 81 55 74 PRO CA C 64.8 0.20 1 82 55 74 PRO CB C 30.183 0.20 1 83 56 75 LEU H H 7.372 0.02 1 84 56 75 LEU C C 175.201 0.20 1 85 56 75 LEU CB C 39.99 0.20 1 86 56 75 LEU N N 117.849 0.20 1 87 57 76 VAL H H 7.966 0.02 1 88 57 76 VAL C C 176.91 0.20 1 89 57 76 VAL CA C 66.402 0.20 1 90 57 76 VAL CB C 31.404 0.20 1 91 57 76 VAL N N 120.394 0.20 1 92 58 77 THR H H 7.203 0.02 1 93 58 77 THR C C 175.007 0.20 1 94 58 77 THR CA C 64.643 0.20 1 95 58 77 THR CB C 68.187 0.20 1 96 58 77 THR N N 111.065 0.20 1 97 59 78 ALA H H 7.577 0.02 1 98 59 78 ALA C C 177.621 0.20 1 99 59 78 ALA CA C 55.427 0.20 1 100 59 78 ALA CB C 18.225 0.20 1 101 59 78 ALA N N 126.984 0.20 1 102 60 79 PHE H H 8.489 0.02 1 103 60 79 PHE C C 174.316 0.20 1 104 60 79 PHE CA C 61.256 0.20 1 105 60 79 PHE CB C 39.701 0.20 1 106 60 79 PHE N N 115.135 0.20 1 107 61 80 GLN H H 7.142 0.02 1 108 61 80 GLN C C 173.456 0.20 1 109 61 80 GLN CA C 55.427 0.20 1 110 61 80 GLN CB C 28.254 0.20 1 111 61 80 GLN N N 113.941 0.20 1 112 63 82 GLN C C 172.454 0.20 1 113 63 82 GLN CA C 55.506 0.20 1 114 63 82 GLN CB C 28.687 0.20 1 115 64 83 CYS H H 8.392 0.02 1 116 64 83 CYS C C 170.585 0.20 1 117 64 83 CYS CA C 57.081 0.20 1 118 64 83 CYS CB C 29.435 0.20 1 119 64 83 CYS N N 120.967 0.20 1 120 66 85 GLU C C 173.971 0.20 1 121 66 85 GLU CA C 55.664 0.20 1 122 66 85 GLU CB C 30.656 0.20 1 123 67 86 THR H H 8.673 0.02 1 124 67 86 THR C C 173.17 0.20 1 125 67 86 THR CA C 61.335 0.20 1 126 67 86 THR CB C 70.235 0.20 1 127 67 86 THR N N 119.945 0.20 1 128 68 87 HIS C C 175.112 0.20 1 129 68 87 HIS CA C 60.941 0.20 1 130 68 87 HIS CB C 28.884 0.20 1 131 69 88 ALA H H 8.835 0.02 1 132 69 88 ALA C C 178.411 0.20 1 133 69 88 ALA CA C 54.876 0.20 1 134 69 88 ALA CB C 17.962 0.20 1 135 69 88 ALA N N 119.514 0.20 1 136 70 89 GLN H H 8.016 0.02 1 137 70 89 GLN C C 176.765 0.20 1 138 70 89 GLN CA C 58.342 0.20 1 139 70 89 GLN CB C 28.293 0.20 1 140 70 89 GLN N N 119.969 0.20 1 141 71 90 ALA H H 8.408 0.02 1 142 71 90 ALA C C 175.617 0.20 1 143 71 90 ALA CB C 17.778 0.20 1 144 71 90 ALA N N 124.284 0.20 1 145 72 91 TRP H H 8.855 0.02 1 146 72 91 TRP C C 176.125 0.20 1 147 72 91 TRP CA C 62.7 0.20 1 148 72 91 TRP CB C 28.726 0.20 1 149 72 91 TRP N N 119.11 0.20 1 150 73 92 GLN H H 7.914 0.02 1 151 73 92 GLN C C 175.651 0.20 1 152 73 92 GLN CA C 58.657 0.20 1 153 73 92 GLN CB C 27.624 0.20 1 154 73 92 GLN N N 115.575 0.20 1 155 79 98 PRO C C 173.767 0.20 1 156 79 98 PRO CA C 63.516 0.20 1 157 79 98 PRO CB C 32.988 0.20 1 158 80 99 TRP H H 7.156 0.02 1 159 80 99 TRP C C 172.797 0.20 1 160 80 99 TRP CA C 55.919 0.20 1 161 80 99 TRP CB C 27.98 0.20 1 162 80 99 TRP N N 123.34 0.20 1 163 81 100 ALA H H 8.326 0.02 1 164 81 100 ALA C C 175.367 0.20 1 165 81 100 ALA CA C 52.338 0.20 1 166 81 100 ALA CB C 17.54 0.20 1 167 81 100 ALA N N 122.939 0.20 1 168 82 101 LEU H H 8.518 0.02 1 169 82 101 LEU C C 174.15 0.20 1 170 82 101 LEU CB C 38.889 0.20 1 171 82 101 LEU N N 123.147 0.20 1 172 83 102 PRO C C 174.706 0.20 1 173 83 102 PRO CA C 63.6 0.20 1 174 83 102 PRO CB C 31.241 0.20 1 175 84 103 SER H H 8.378 0.02 1 176 84 103 SER C C 169.362 0.20 1 177 84 103 SER CA C 54.019 0.20 1 178 84 103 SER N N 110.241 0.20 1 179 89 108 SER C C 173.284 0.20 1 180 89 108 SER CA C 60.852 0.20 1 181 89 108 SER CB C 62.032 0.20 1 182 90 109 VAL H H 7.259 0.02 1 183 90 109 VAL CA C 65.001 0.20 1 184 90 109 VAL CB C 29.72 0.20 1 185 90 109 VAL N N 121.234 0.20 1 186 95 114 GLU C C 173.742 0.20 1 187 95 114 GLU CA C 55.657 0.20 1 188 95 114 GLU CB C 28.934 0.20 1 189 96 115 SER H H 8.314 0.02 1 190 96 115 SER C C 170.397 0.20 1 191 96 115 SER CA C 58.277 0.20 1 192 96 115 SER CB C 61.508 0.20 1 193 96 115 SER N N 114.197 0.20 1 194 99 118 PHE C C 173.127 0.20 1 195 99 118 PHE CA C 64.127 0.20 1 196 99 118 PHE CB C 32.558 0.20 1 197 100 119 GLY H H 8.504 0.02 1 198 100 119 GLY C C 170.077 0.20 1 199 100 119 GLY CA C 44.217 0.20 1 200 100 119 GLY N N 109.704 0.20 1 201 114 133 GLY C C 172.506 0.20 1 202 114 133 GLY CA C 46.312 0.20 1 203 115 134 ILE H H 8.293 0.02 1 204 115 134 ILE CA C 60.984 0.20 1 205 115 134 ILE N N 121.252 0.20 1 206 116 135 GLN C C 171.024 0.20 1 207 116 135 GLN CA C 54.477 0.20 1 208 116 135 GLN CB C 28.497 0.20 1 209 117 136 PHE H H 7.79 0.02 1 210 117 136 PHE C C 170.571 0.20 1 211 117 136 PHE CA C 57.374 0.20 1 212 117 136 PHE CB C 40.549 0.20 1 213 117 136 PHE N N 124.888 0.20 1 214 118 137 GLU H H 7.82 0.02 1 215 118 137 GLU C C 172.213 0.20 1 216 118 137 GLU CA C 55.831 0.20 1 217 118 137 GLU CB C 30.156 0.20 1 218 118 137 GLU N N 127.192 0.20 1 219 124 143 PRO C C 175.639 0.20 1 220 124 143 PRO CA C 62.818 0.20 1 221 124 143 PRO CB C 31.728 0.20 1 222 125 144 GLU H H 10.229 0.02 1 223 125 144 GLU C C 173.173 0.20 1 224 125 144 GLU CA C 58.801 0.20 1 225 125 144 GLU N N 121.313 0.20 1 226 126 145 ASP C C 173.062 0.20 1 227 126 145 ASP CA C 52.076 0.20 1 228 126 145 ASP CB C 39.064 0.20 1 229 127 146 HIS H H 6.88 0.02 1 230 127 146 HIS C C 173.955 0.20 1 231 127 146 HIS CA C 56.879 0.20 1 232 127 146 HIS N N 119.839 0.20 1 233 132 151 LEU C C 176.487 0.20 1 234 132 151 LEU CA C 57.709 0.20 1 235 132 151 LEU CB C 41.422 0.20 1 236 133 152 LEU H H 7.103 0.02 1 237 133 152 LEU CB C 40.199 0.20 1 238 133 152 LEU N N 119.091 0.20 1 239 134 153 MET C C 175.523 0.20 1 240 134 153 MET CA C 58.669 0.20 1 241 135 154 ALA H H 8.497 0.02 1 242 135 154 ALA C C 176.804 0.20 1 243 135 154 ALA N N 122.846 0.20 1 244 136 155 ALA C C 176.007 0.20 1 245 136 155 ALA CA C 55.045 0.20 1 246 136 155 ALA CB C 18.279 0.20 1 247 137 156 TRP H H 7.881 0.02 1 248 137 156 TRP C C 176.818 0.20 1 249 137 156 TRP CA C 60.896 0.20 1 250 137 156 TRP CB C 28.061 0.20 1 251 137 156 TRP N N 119.841 0.20 1 252 139 158 ALA C C 179.229 0.20 1 253 139 158 ALA CA C 55.046 0.20 1 254 139 158 ALA CB C 18.105 0.20 1 255 140 159 GLU H H 8.525 0.02 1 256 140 159 GLU C C 174.968 0.20 1 257 140 159 GLU CA C 58.277 0.20 1 258 140 159 GLU CB C 28.41 0.20 1 259 140 159 GLU N N 119.721 0.20 1 260 158 177 TRP C C 173.601 0.20 1 261 158 177 TRP CA C 54.915 0.20 1 262 158 177 TRP CB C 28.323 0.20 1 263 159 178 SER H H 7.898 0.02 1 264 159 178 SER C C 171.218 0.20 1 265 159 178 SER CA C 62.556 0.20 1 266 159 178 SER CB C 60.634 0.20 1 267 159 178 SER N N 118.787 0.20 1 268 160 179 THR H H 7.569 0.02 1 269 160 179 THR C C 171.591 0.20 1 270 160 179 THR CA C 66.136 0.20 1 271 160 179 THR CB C 67.009 0.20 1 272 160 179 THR N N 119.333 0.20 1 273 161 180 ARG C C 173.756 0.20 1 274 161 180 ARG CA C 57.491 0.20 1 275 161 180 ARG CB C 28.41 0.20 1 276 162 181 PHE H H 7.118 0.02 1 277 162 181 PHE C C 174.47 0.20 1 278 162 181 PHE CA C 59.034 0.20 1 279 162 181 PHE CB C 37.929 0.20 1 280 162 181 PHE N N 116.522 0.20 1 281 163 182 LEU H H 7.895 0.02 1 282 163 182 LEU C C 175.31 0.20 1 283 163 182 LEU CA C 56.879 0.20 1 284 163 182 LEU CB C 40.636 0.20 1 285 163 182 LEU N N 119.803 0.20 1 286 164 183 ASP H H 8.526 0.02 1 287 164 183 ASP C C 177.51 0.20 1 288 164 183 ASP CA C 57.258 0.20 1 289 164 183 ASP CB C 39.326 0.20 1 290 164 183 ASP N N 120.51 0.20 1 291 165 184 VAL H H 7.614 0.02 1 292 165 184 VAL C C 174.61 0.20 1 293 165 184 VAL CA C 65.816 0.20 1 294 165 184 VAL CB C 30.651 0.20 1 295 165 184 VAL N N 120.793 0.20 1 296 166 185 PHE H H 8.542 0.02 1 297 166 185 PHE C C 174.018 0.20 1 298 166 185 PHE CA C 62.468 0.20 1 299 166 185 PHE N N 121.342 0.20 1 300 167 186 ILE H H 8.877 0.02 1 301 167 186 ILE C C 175.186 0.20 1 302 167 186 ILE CA C 65.35 0.20 1 303 167 186 ILE CB C 38.234 0.20 1 304 167 186 ILE N N 117.531 0.20 1 305 168 187 GLU H H 7.097 0.02 1 306 168 187 GLU C C 175.948 0.20 1 307 168 187 GLU CA C 58.539 0.20 1 308 168 187 GLU CB C 29.05 0.20 1 309 168 187 GLU N N 118 0.20 1 310 169 188 LYS H H 7.798 0.02 1 311 169 188 LYS C C 174.793 0.20 1 312 169 188 LYS CA C 54.838 0.20 1 313 169 188 LYS CB C 32.31 0.20 1 314 169 188 LYS N N 114.626 0.20 1 315 170 189 ALA H H 7.827 0.02 1 316 170 189 ALA C C 177.085 0.20 1 317 170 189 ALA CA C 55.51 0.20 1 318 170 189 ALA CB C 16.632 0.20 1 319 170 189 ALA N N 119.64 0.20 1 320 171 190 GLU H H 8.847 0.02 1 321 171 190 GLU C C 172.219 0.20 1 322 171 190 GLU CA C 57.639 0.20 1 323 171 190 GLU CB C 27.047 0.20 1 324 171 190 GLU N N 110.46 0.20 1 325 172 191 HIS H H 7.392 0.02 1 326 172 191 HIS C C 171.909 0.20 1 327 172 191 HIS CA C 54.926 0.20 1 328 172 191 HIS CB C 33.641 0.20 1 329 172 191 HIS N N 119.374 0.20 1 330 173 192 PRO C C 176.042 0.20 1 331 173 192 PRO CA C 64.525 0.20 1 332 173 192 PRO CB C 30.845 0.20 1 333 174 193 PHE H H 9.39 0.02 1 334 174 193 PHE C C 173.95 0.20 1 335 174 193 PHE CA C 61.52 0.20 1 336 174 193 PHE CB C 38.983 0.20 1 337 174 193 PHE N N 120.042 0.20 1 338 175 194 TYR H H 7.135 0.02 1 339 175 194 TYR C C 174.613 0.20 1 340 175 194 TYR CA C 63.663 0.20 1 341 175 194 TYR CB C 38.316 0.20 1 342 175 194 TYR N N 115.239 0.20 1 343 176 195 ARG H H 8.77 0.02 1 344 176 195 ARG C C 174.913 0.20 1 345 176 195 ARG CA C 60.268 0.20 1 346 176 195 ARG CB C 28.884 0.20 1 347 176 195 ARG N N 121.682 0.20 1 348 177 196 ALA H H 7.223 0.02 1 349 177 196 ALA N N 121.052 0.20 1 350 178 197 LEU C C 176.584 0.20 1 351 178 197 LEU CA C 57.513 0.20 1 352 178 197 LEU CB C 41.321 0.20 1 353 179 198 GLY H H 8.464 0.02 1 354 179 198 GLY C C 172.492 0.20 1 355 179 198 GLY CA C 47.33 0.20 1 356 179 198 GLY N N 106.22 0.20 1 357 180 199 GLU H H 8.486 0.02 1 358 180 199 GLU C C 176.255 0.20 1 359 180 199 GLU CA C 59.767 0.20 1 360 180 199 GLU CB C 29.05 0.20 1 361 180 199 GLU N N 124.296 0.20 1 362 187 206 ALA C C 178.026 0.20 1 363 187 206 ALA CA C 54.508 0.20 1 364 187 206 ALA CB C 16.947 0.20 1 365 188 207 GLN H H 7.223 0.02 1 366 188 207 GLN C C 177.322 0.20 1 367 188 207 GLN CA C 58.098 0.20 1 368 188 207 GLN CB C 26.964 0.20 1 369 188 207 GLN N N 120.327 0.20 1 370 190 209 GLN C C 175.716 0.20 1 371 190 209 GLN CA C 58.932 0.20 1 372 190 209 GLN CB C 26.337 0.20 1 373 191 210 SER H H 7.496 0.02 1 374 191 210 SER CB C 62.939 0.20 1 375 191 210 SER N N 113.741 0.20 1 stop_ save_ save_alternate_conform_chem_shift_list_complex _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D NHNCACB' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DmsD _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 18 37 GLY H H 8.646 0.02 1 2 18 37 GLY CA C 49.179 0.20 1 3 18 37 GLY N N 104.987 0.20 1 4 23 42 TYR CA C 55.48 0.20 1 5 23 42 TYR CB C 39.444 0.20 1 6 24 43 ALA H H 7.662 0.02 1 7 24 43 ALA CA C 48.599 0.20 1 8 24 43 ALA CB C 15.532 0.20 1 9 24 43 ALA N N 121.243 0.20 1 10 25 44 PRO CA C 64.925 0.20 1 11 26 45 GLU H H 8.432 0.02 1 12 26 45 GLU CA C 54.897 0.20 1 13 26 45 GLU CB C 28.129 0.20 1 14 26 45 GLU N N 115.804 0.20 1 15 27 46 SER H H 7.826 0.02 1 16 27 46 SER CA C 58.295 0.20 1 17 27 46 SER N N 118.758 0.20 1 18 28 47 ALA CB C 17.361 0.20 1 19 29 48 GLU H H 8.802 0.02 1 20 29 48 GLU CA C 56.845 0.20 1 21 29 48 GLU CB C 28.129 0.20 1 22 29 48 GLU N N 115.201 0.20 1 23 30 49 ALA CA C 52.124 0.20 1 24 30 49 ALA CB C 19.927 0.20 1 25 31 50 ALA H H 8.64 0.02 1 26 31 50 ALA CA C 56.886 0.20 1 27 31 50 ALA CB C 14.869 0.20 1 28 31 50 ALA N N 123.754 0.20 1 29 34 53 VAL CA C 65.922 0.20 1 30 34 53 VAL CB C 31.609 0.20 1 31 35 54 ALA H H 7.654 0.02 1 32 35 54 ALA CA C 54.483 0.20 1 33 35 54 ALA CB C 16.526 0.20 1 34 35 54 ALA N N 120.03 0.20 1 35 38 57 THR H H 7.273 0.02 1 36 38 57 THR CA C 60.781 0.20 1 37 38 57 THR CB C 68.737 0.20 1 38 38 57 THR N N 105.169 0.20 1 39 56 75 LEU H H 7.412 0.02 1 40 56 75 LEU CB C 39.734 0.20 1 41 56 75 LEU N N 117.824 0.20 1 42 57 76 VAL H H 7.98 0.02 1 43 57 76 VAL CA C 59.54 0.20 1 44 57 76 VAL CB C 31.278 0.20 1 45 57 76 VAL N N 120.482 0.20 1 46 60 79 PHE CA C 60.909 0.20 1 47 60 79 PHE CB C 39.568 0.20 1 48 61 80 GLN H H 7.162 0.02 1 49 61 80 GLN CA C 55.56 0.20 1 50 61 80 GLN CB C 28.294 0.20 1 51 61 80 GLN N N 114.001 0.20 1 52 63 82 GLN CA C 55.522 0.20 1 53 64 83 CYS H H 8.378 0.02 1 54 64 83 CYS CA C 56.803 0.20 1 55 64 83 CYS CB C 29.123 0.20 1 56 64 83 CYS N N 121.006 0.20 1 57 66 85 GLU CA C 55.687 0.20 1 58 66 85 GLU CB C 30.659 0.20 1 59 67 86 THR H H 8.667 0.02 1 60 67 86 THR CA C 61.61 0.20 1 61 67 86 THR CB C 70.312 0.20 1 62 67 86 THR N N 119.807 0.20 1 63 68 87 HIS CA C 60.163 0.20 1 64 68 87 HIS CB C 28.629 0.20 1 65 69 88 ALA H H 8.841 0.02 1 66 69 88 ALA CA C 54.595 0.20 1 67 69 88 ALA CB C 17.081 0.20 1 68 69 88 ALA N N 119.174 0.20 1 69 70 89 GLN H H 8.016 0.02 1 70 70 89 GLN CA C 56.516 0.20 1 71 70 89 GLN CB C 28.549 0.20 1 72 70 89 GLN N N 119.903 0.20 1 73 71 90 ALA H H 8.422 0.02 1 74 71 90 ALA CA C 54.566 0.20 1 75 71 90 ALA CB C 17.604 0.20 1 76 71 90 ALA N N 124.313 0.20 1 77 79 98 PRO CA C 63.685 0.20 1 78 79 98 PRO CB C 33.228 0.20 1 79 80 99 TRP H H 7.181 0.02 1 80 80 99 TRP CA C 55.729 0.20 1 81 80 99 TRP CB C 35.071 0.20 1 82 80 99 TRP N N 123.361 0.20 1 83 81 100 ALA H H 8.335 0.02 1 84 81 100 ALA CA C 52.08 0.20 1 85 81 100 ALA CB C 17.604 0.20 1 86 81 100 ALA N N 122.927 0.20 1 87 83 102 PRO CA C 64.348 0.20 1 88 83 102 PRO CB C 31.074 0.20 1 89 84 103 SER H H 8.361 0.02 1 90 84 103 SER CA C 54.151 0.20 1 91 84 103 SER CB C 62.936 0.20 1 92 84 103 SER N N 110.219 0.20 1 93 90 109 VAL H H 7.254 0.02 1 94 90 109 VAL CA C 65.174 0.20 1 95 90 109 VAL CB C 29.538 0.20 1 96 90 109 VAL N N 121.373 0.20 1 97 95 114 GLU CA C 55.56 0.20 1 98 95 114 GLU CB C 28.546 0.20 1 99 96 115 SER H H 8.376 0.02 1 100 96 115 SER CA C 58.71 0.20 1 101 96 115 SER CB C 61.279 0.20 1 102 96 115 SER N N 114.283 0.20 1 103 100 119 GLY H H 8.532 0.02 1 104 100 119 GLY CA C 44.516 0.20 1 105 100 119 GLY N N 109.67 0.20 1 106 117 136 PHE CA C 53.252 0.20 1 107 117 136 PHE CB C 40.327 0.20 1 108 118 137 GLU H H 8.222 0.02 1 109 118 137 GLU CA C 54.559 0.20 1 110 118 137 GLU N N 129.535 0.20 1 111 123 142 GLU H H 7.541 0.02 1 112 123 142 GLU N N 119.05 0.20 1 113 125 144 GLU H H 10.233 0.02 1 114 125 144 GLU N N 119.476 0.20 1 115 126 145 ASP CA C 51.986 0.20 1 116 126 145 ASP CB C 39.195 0.20 1 117 127 146 HIS H H 6.895 0.02 1 118 127 146 HIS CA C 56.83 0.20 1 119 127 146 HIS CB C 35.216 0.20 1 120 127 146 HIS N N 119.968 0.20 1 121 162 181 PHE CA C 59.1 0.20 1 122 162 181 PHE CB C 37.792 0.20 1 123 163 182 LEU H H 7.89 0.02 1 124 163 182 LEU CA C 56.568 0.20 1 125 163 182 LEU CB C 40.518 0.20 1 126 163 182 LEU N N 119.671 0.20 1 127 164 183 ASP CA C 57.267 0.20 1 128 165 184 VAL H H 7.591 0.02 1 129 165 184 VAL CA C 65.825 0.20 1 130 165 184 VAL CB C 30.456 0.20 1 131 165 184 VAL N N 120.789 0.20 1 132 166 185 PHE CB C 39.189 0.20 1 133 167 186 ILE H H 8.877 0.02 1 134 167 186 ILE CA C 65.825 0.20 1 135 167 186 ILE CB C 38.496 0.20 1 136 167 186 ILE N N 117.531 0.20 1 137 168 187 GLU H H 7.088 0.02 1 138 168 187 GLU CA C 58.576 0.20 1 139 168 187 GLU CB C 28.972 0.20 1 140 168 187 GLU N N 118.036 0.20 1 141 169 188 LYS H H 7.774 0.02 1 142 169 188 LYS CA C 54.478 0.20 1 143 169 188 LYS N N 114.194 0.20 1 144 170 189 ALA H H 7.851 0.02 1 145 170 189 ALA CA C 55.674 0.20 1 146 170 189 ALA CB C 16.661 0.20 1 147 170 189 ALA N N 123.248 0.20 1 148 171 190 GLU H H 8.836 0.02 1 149 171 190 GLU CA C 57.792 0.20 1 150 171 190 GLU CB C 27.198 0.20 1 151 171 190 GLU N N 110.431 0.20 1 152 172 191 HIS H H 7.417 0.02 1 153 172 191 HIS CB C 33.862 0.20 1 154 172 191 HIS N N 119.462 0.20 1 155 173 192 PRO CA C 64.823 0.20 1 156 174 193 PHE H H 9.487 0.02 1 157 174 193 PHE CA C 61.373 0.20 1 158 174 193 PHE CB C 39.192 0.20 1 159 174 193 PHE N N 120.069 0.20 1 160 175 194 TYR H H 7.08 0.02 1 161 175 194 TYR CB C 38.405 0.20 1 162 175 194 TYR N N 115.071 0.20 1 163 176 195 ARG H H 8.746 0.02 1 164 176 195 ARG CA C 60.15 0.20 1 165 176 195 ARG CB C 28.797 0.20 1 166 176 195 ARG N N 121.812 0.20 1 167 177 196 ALA H H 7.274 0.02 1 168 177 196 ALA CB C 14.999 0.20 1 169 177 196 ALA N N 121.013 0.20 1 170 178 197 LEU CA C 57.357 0.20 1 171 178 197 LEU N N 119.956 0.20 1 172 179 198 GLY H H 8.467 0.02 1 173 179 198 GLY N N 106.155 0.20 1 174 187 206 ALA CA C 54.303 0.20 1 175 187 206 ALA CB C 16.88 0.20 1 176 188 207 GLN H H 7.165 0.02 1 177 188 207 GLN CA C 58.055 0.20 1 178 188 207 GLN CB C 26.963 0.20 1 179 188 207 GLN N N 119.956 0.20 1 180 191 210 SER H H 7.441 0.02 1 181 191 210 SER N N 113.31 0.20 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details 'Amide 15N T1' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type NzHz _T1_value_units s _Mol_system_component_name DmsD _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 20 MET N 1.496 1.08 2 21 THR N 0.7694 0.0193 3 22 HIS N 0.7431 0.027 4 23 PHE N 0.8862 0.0196 5 26 GLN N 1.133 0.0268 6 27 ASP N 1.01 0.0359 7 28 ASN N 0.9177 0.00497 8 29 PHE N 1.028 0.0143 9 30 SER N 1.073 0.0173 10 31 VAL N 1.12 0.00507 11 32 ALA N 1.049 0.0202 12 33 ALA N 1.09 0.0123 13 34 ARG N 1.033 0.0113 14 35 VAL N 0.9507 0.1 15 36 LEU N 1.053 0.0241 16 37 GLY N 1.07 0.00931 17 38 ALA N 1.009 0.0558 18 39 LEU N 1.078 0.0417 19 40 PHE N 1.051 0.104 20 41 TYR N 1.022 0.0601 21 42 TYR N 1.02 0.0207 22 43 ALA N 1.093 0.0217 23 45 GLU N 1.046 0.0105 24 46 SER N 0.969 0.0135 25 47 ALA N 0.989 0.00781 26 48 GLU N 1.09 0.023 27 49 ALA N 1.151 0.0673 28 50 ALA N 1.027 0.00741 29 52 LEU N 1.036 0.0326 30 53 VAL N 0.9803 0.0113 31 54 ALA N 1.011 0.0074 32 55 VAL N 1.102 0.0101 33 56 LEU N 1.063 0.0124 34 57 THR N 1.027 0.0114 35 58 SER N 1.083 0.0106 36 59 ASP N 1.129 0.0103 37 60 GLY N 1.082 0.0147 38 61 TRP N 1.075 0.013 39 62 GLU N 1.066 0.00571 40 63 THR N 1.023 0.0122 41 64 GLN N 0.9415 0.0455 42 65 TRP N 1.126 0.0137 43 67 LEU N 1.099 0.0116 44 69 GLU N 1.013 0.00373 45 70 ALA N 0.8851 0.0582 46 71 SER N 1.065 0.00943 47 72 LEU N 1.073 0.0084 48 73 ALA N 1.048 0.0106 49 75 LEU N 1.129 0.0175 50 76 VAL N 1.035 0.0245 51 77 THR N 1.035 0.00678 52 78 ALA N 1.066 0.037 53 79 PHE N 1.055 0.0152 54 80 GLN N 1.079 0.00976 55 81 THR N 1.165 0.00454 56 82 GLN N 0.9529 0.0463 57 83 CYS N 0.9798 0.0138 58 84 GLU N 0.9922 0.0379 59 85 GLU N 1.104 0.0031 60 86 THR N 0.9841 0.0137 61 87 HIS N 1.23 0.34 62 88 ALA N 1.531 1.23 63 89 GLN N 1.031 0.00981 64 90 ALA N 1.041 0.095 65 91 TRP N 1.03 0.0207 66 92 GLN N 1.089 0.00759 67 93 ARG N 1.022 0.0231 68 94 LEU N 1.108 0.0165 69 95 PHE N 1.098 0.0184 70 99 TRP N 0.9725 0.00572 71 100 ALA N 0.988 0.0973 72 101 LEU N 1.063 0.0244 73 103 SER N 1.198 0.0463 74 108 SER N 0.8884 0.0302 75 109 VAL N 0.9877 0.0151 76 110 TRP N 1.055 0.0169 77 111 LEU N 1.129 0.0257 78 112 ASP N 0.9399 0.0146 79 113 ARG N 1.073 0.0118 80 114 GLU N 1.007 0.0154 81 115 SER N 0.9701 0.00537 82 119 GLY N 1.154 0.0384 83 120 ASP N 1.302 0.401 84 121 SER N 0.8896 0.178 85 122 THR N 1.008 0.0124 86 123 LEU N 0.9853 0.0112 87 124 ALA N 1.109 0.0183 88 125 LEU N 1.072 0.0134 89 126 ARG N 1.018 0.00531 90 127 GLN N 1.162 0.133 91 128 TRP N 1.042 0.0155 92 129 MET N 1.031 0.0158 93 130 ARG N 1.01 0.0245 94 131 GLU N 0.8991 0.117 95 132 LYS N 1.086 0.0107 96 133 GLY N 1.047 0.00615 97 134 ILE N 1.033 0.0326 98 135 GLN N 0.9309 0.0635 99 136 PHE N 1.174 0.0123 100 137 GLU N 0.9625 0.00626 101 138 MET N 0.9962 0.037 102 139 LYS N 0.6363 0.0867 103 140 GLN N 0.964 0.00922 104 141 ASN N 0.9702 0.0133 105 142 GLU N 1.039 0.00943 106 144 GLU N 1.067 0.0722 107 145 ASP N 1.076 0.0124 108 151 LEU N 0.9867 0.0393 109 152 LEU N 0.7307 0.0923 110 153 MET N 0.9963 0.0309 111 154 ALA N 1.041 0.0654 112 155 ALA N 1.013 0.0126 113 156 TRP N 1.033 0.0116 114 157 LEU N 0.906 0.0342 115 158 ALA N 0.9977 0.0262 116 159 GLU N 1.063 0.0047 117 160 ASN N 1.13 0.00595 118 161 GLY N 1.057 0.00825 119 162 ARG N 1.089 0.0105 120 163 GLN N 1.122 0.00569 121 164 THR N 1.016 0.0399 122 165 GLU N 1.042 0.0139 123 166 CYS N 1.097 0.124 124 167 GLU N 1.004 0.0268 125 168 GLU N 0.9746 0.0253 126 169 LEU N 0.9741 0.0337 127 170 LEU N 1.055 0.0321 128 171 ALA N 1.027 0.0188 129 172 TRP N 1.034 0.0204 130 177 TRP N 0.7463 0.221 131 178 SER N 0.9741 0.00899 132 179 THR N 1.036 0.0779 133 180 ARG N 1.126 0.0137 134 181 PHE N 1.101 0.0717 135 182 LEU N 0.9598 0.0206 136 183 ASP N 1.062 0.0116 137 184 VAL N 1.071 0.0188 138 185 PHE N 0.9853 0.00603 139 186 ILE N 1.139 0.0175 140 187 GLU N 1.079 0.0119 141 188 LYS N 1.149 0.0192 142 189 ALA N 1.02 0.0126 143 190 GLU N 1.079 0.0545 144 191 HIS N 1.194 0.0214 145 193 PHE N 1.072 0.0237 146 194 TYR N 1.188 0.0139 147 195 ARG N 0.9845 0.0165 148 196 ALA N 1.061 0.0167 149 197 LEU N 1.013 0.0413 150 198 GLY N 1.083 0.0258 151 199 GLU N 1.012 0.0105 152 200 LEU N 1.046 0.0087 153 201 ALA N 1.059 0.0165 154 202 ARG N 1.072 0.0117 155 203 LEU N 1.019 0.0143 156 204 THR N 1.053 0.00682 157 205 LEU N 0.9679 0.18 158 206 ALA N 1.05 0.00662 159 207 GLN N 1.069 0.0124 160 208 TRP N 1.059 0.0226 161 209 GLN N 1.067 0.0142 162 210 SER N 1.093 0.0193 163 211 GLN N 1.017 0.0136 164 212 LEU N 1.034 0.00652 165 213 LEU N 1.01 0.0298 166 214 ILE N 1.061 0.0201 167 216 VAL N 1.079 0.00748 168 217 ALA N 0.9593 0.0105 169 218 VAL N 1.126 0.00648 170 219 LYS N 1.178 0.00867 171 221 LEU N 1.1 0.0194 172 222 PHE N 0.9762 0.0237 173 223 ARG N 1.087 0.0123 stop_ save_ save_alternate_conform_T1_list _Saveframe_category T1_relaxation _Details 'Amide 15N T1' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type NzHz _T1_value_units s _Mol_system_component_name DmsD _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 90 ALA N 1.008 0.00555 2 91 TRP N 0.9623 0.009 3 92 GLN N 1.017 0.047 4 103 SER N 1.104 0.0834 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details 'amide 15N T2' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type I(+,-) _T2_value_units s _Mol_system_component_name DmsD _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 20 MET N 0.06961 0.0169 . . 2 21 THR N 0.08627 0.00186 . . 3 22 HIS N 0.03494 0.0043 . . 4 23 PHE N 0.1227 0.0302 . . 5 26 GLN N 0.01614 0.00339 . . 6 27 ASP N 0.04525 0.000949 . . 7 28 ASN N 0.02269 0.000764 . . 8 29 PHE N 0.04426 0.000234 . . 9 30 SER N 0.03687 0.000999 . . 10 31 VAL N 0.04798 0.000609 . . 11 32 ALA N 0.04482 0.00204 . . 12 33 ALA N 0.04618 0.000711 . . 13 34 ARG N 0.04778 0.00059 . . 14 35 VAL N 0.1009 0.0244 . . 15 36 LEU N 0.04596 0.00168 . . 16 37 GLY N 0.04341 0.000682 . . 17 38 ALA N 0.05687 0.00167 . . 18 39 LEU N 0.05025 0.000846 . . 19 40 PHE N 0.04806 0.00113 . . 20 41 TYR N 0.04638 0.0024 . . 21 42 TYR N 0.04748 0.000311 . . 22 43 ALA N 0.0591 0.000736 . . 23 45 GLU N 0.04976 0.00144 . . 24 46 SER N 0.05198 0.000173 . . 25 47 ALA N 0.05859 0.00024 . . 26 48 GLU N 0.05527 0.000556 . . 27 49 ALA N 0.05579 0.000405 . . 28 50 ALA N 0.05689 0.000476 . . 29 52 LEU N 0.05372 0.00263 . . 30 53 VAL N 0.05548 0.000788 . . 31 54 ALA N 0.05269 0.000288 . . 32 55 VAL N 0.05523 0.00046 . . 33 56 LEU N 0.05197 0.000578 . . 34 57 THR N 0.05271 0.000405 . . 35 58 SER N 0.05289 0.000212 . . 36 59 ASP N 0.06427 0.000241 . . 37 60 GLY N 0.07693 0.00326 . . 38 61 TRP N 0.05037 0.00012 . . 39 62 GLU N 0.06193 0.000951 . . 40 63 THR N 0.05475 0.000232 . . 41 64 GLN N 0.04885 0.00063 . . 42 65 TRP N 0.05779 0.00129 . . 43 67 LEU N 0.05685 0.00204 . . 44 69 GLU N 0.05938 0.000672 . . 45 70 ALA N 0.0532 0.000146 . . 46 71 SER N 0.05946 0.000926 . . 47 72 LEU N 0.05523 0.000275 . . 48 73 ALA N 0.05113 0.000644 . . 49 75 LEU N 0.05003 0.00039 . . 50 76 VAL N 0.04975 0.000996 . . 51 77 THR N 0.06067 0.000556 . . 52 78 ALA N 0.05508 0.0004 . . 53 79 PHE N 0.05499 0.000113 . . 54 80 GLN N 0.05961 0.000166 . . 55 81 THR N 0.05296 0.000193 . . 56 82 GLN N 0.06623 0.000277 . . 57 83 CYS N 0.07068 0.000343 . . 58 84 GLU N 0.06711 0.00026 . . 59 85 GLU N 0.05875 0.00113 . . 60 86 THR N 0.05237 0.000832 . . 61 87 HIS N 0.05013 0.000288 . . 62 88 ALA N 0.07486 0.00777 . . 63 89 GLN N 0.0507 0.000969 . . 64 90 ALA N 0.05379 0.00324 . . 65 91 TRP N 0.04812 0.000338 . . 66 92 GLN N 0.0539 0.000921 . . 67 93 ARG N 0.04893 0.00216 . . 68 94 LEU N 0.04691 0.000629 . . 69 95 PHE N 0.04762 0.00106 . . 70 99 TRP N 0.06456 0.000336 . . 71 100 ALA N 0.07952 0.00299 . . 72 101 LEU N 0.05776 0.000723 . . 73 103 SER N 0.06004 0.000614 . . 74 108 SER N 0.04536 0.000522 . . 75 109 VAL N 0.05506 0.000858 . . 76 110 TRP N 0.05038 0.000422 . . 77 111 LEU N 0.0422 0.000385 . . 78 112 ASP N 0.1144 0.00868 . . 79 113 ARG N 0.03243 0.00138 . . 80 114 GLU N 0.04826 0.000282 . . 81 115 SER N 0.0531 0.000571 . . 82 119 GLY N 0.04337 0.00849 . . 83 120 ASP N 0.08052 0.00461 . . 84 121 SER N 0.04187 0.00129 . . 85 122 THR N 0.0495 0.000386 . . 86 123 LEU N 0.04847 0.000994 . . 87 124 ALA N 0.0573 0.00181 . . 88 125 LEU N 0.05237 0.000382 . . 89 126 ARG N 0.05131 0.00086 . . 90 127 GLN N 0.05336 0.00142 . . 91 128 TRP N 0.05129 0.000555 . . 92 129 MET N 0.04632 0.000495 . . 93 130 ARG N 0.04723 0.000598 . . 94 131 GLU N 0.05028 0.000968 . . 95 132 LYS N 0.05106 0.00026 . . 96 133 GLY N 0.05648 0.000154 . . 97 134 ILE N 0.05541 0.00129 . . 98 135 GLN N 0.05626 0.000543 . . 99 136 PHE N 0.08906 0.000798 . . 100 137 GLU N 0.07076 0.00113 . . 101 138 MET N 0.0576 0.0021 . . 102 139 LYS N 0.04833 0.000933 . . 103 140 GLN N 0.05774 0.0015 . . 104 141 ASN N 0.06263 0.0033 . . 105 142 GLU N 0.05 0.000322 . . 106 144 GLU N 0.06525 0.00363 . . 107 145 ASP N 0.0796 0.00149 . . 108 151 LEU N 0.05022 0.00482 . . 109 152 LEU N 0.06325 0.00372 . . 110 153 MET N 0.05575 0.00656 . . 111 154 ALA N 0.05743 0.00213 . . 112 155 ALA N 0.04603 0.00033 . . 113 156 TRP N 0.04644 0.00164 . . 114 157 LEU N 0.05112 0.00151 . . 115 158 ALA N 0.05576 0.00234 . . 116 159 GLU N 0.04029 0.00112 . . 117 160 ASN N 0.05409 0.000535 . . 118 161 GLY N 0.04944 0.000929 . . 119 162 ARG N 0.05435 0.000769 . . 120 163 GLN N 0.04746 0.000982 . . 121 164 THR N 0.09411 0.0038 . . 122 165 GLU N 0.04456 0.000846 . . 123 166 CYS N 0.04213 0.000784 . . 124 167 GLU N 0.04669 0.000564 . . 125 168 GLU N 0.04936 0.00194 . . 126 169 LEU N 0.04583 0.000309 . . 127 170 LEU N 0.04362 0.0012 . . 128 171 ALA N 0.04634 0.000669 . . 129 172 TRP N 0.05022 0.00169 . . 130 177 TRP N 0.06525 0.00608 . . 131 178 SER N 0.04913 0.000628 . . 132 179 THR N 0.04986 0.000459 . . 133 180 ARG N 0.05079 0.000271 . . 134 181 PHE N 0.04621 0.000706 . . 135 182 LEU N 0.04707 0.000496 . . 136 183 ASP N 0.0434 0.00104 . . 137 184 VAL N 0.04869 0.000555 . . 138 185 PHE N 0.04586 0.000273 . . 139 186 ILE N 0.0508 0.000497 . . 140 187 GLU N 0.05005 0.000498 . . 141 188 LYS N 0.0547 0.000821 . . 142 189 ALA N 0.05365 0.000821 . . 143 190 GLU N 0.05808 0.00121 . . 144 191 HIS N 0.08947 0.000989 . . 145 193 PHE N 0.04851 0.000835 . . 146 194 TYR N 0.05306 0.000808 . . 147 195 ARG N 0.04933 0.000419 . . 148 196 ALA N 0.05306 0.000424 . . 149 197 LEU N 0.04852 0.00057 . . 150 198 GLY N 0.04682 0.00125 . . 151 199 GLU N 0.05794 0.000543 . . 152 200 LEU N 0.04965 0.000761 . . 153 201 ALA N 0.0479 0.000753 . . 154 202 ARG N 0.0464 0.000852 . . 155 203 LEU N 0.04842 0.000357 . . 156 204 THR N 0.04831 0.00155 . . 157 205 LEU N 0.0471 0.000439 . . 158 206 ALA N 0.04093 0.000433 . . 159 207 GLN N 0.0453 0.000621 . . 160 208 TRP N 0.05272 0.000839 . . 161 209 GLN N 0.0445 0.000475 . . 162 210 SER N 0.04823 0.000935 . . 163 211 GLN N 0.04816 0.00089 . . 164 212 LEU N 0.05134 9.67e-05 . . 165 213 LEU N 0.05091 0.000673 . . 166 214 ILE N 0.05519 0.00108 . . 167 216 VAL N 0.05585 0.00201 . . 168 217 ALA N 0.05061 0.000456 . . 169 218 VAL N 0.06505 0.00106 . . 170 219 LYS N 0.06926 0.00231 . . 171 221 LEU N 0.05313 0.000146 . . 172 222 PHE N 0.05262 0.000128 . . 173 223 ARG N 0.05517 0.000387 . . stop_ save_ save_alternate_conform_T2_list _Saveframe_category T2_relaxation _Details 'amide 15N T2' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type NzHz _T2_value_units s _Mol_system_component_name DmsD _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 90 ALA N 0.06321 0.000719 . . 2 91 TRP N 0.04933 0.000285 . . 3 92 GLN N 0.05216 0.00126 . . 4 103 SER N 0.0578 0.00204 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name DmsD _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description 'amide 15N NOE' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 20 MET 390571 19528.55 21 THR 63295 3164.75 22 HIS 88515 4425.75 23 PHE 78234 3911.7 26 GLN 91779 4588.95 27 ASP 133551 6677.55 28 ASN 106523 5326.15 29 PHE 234546 11727.3 30 SER 239250 11962.5 31 VAL 256864 12843.2 32 ALA 160345 8017.25 33 ALA 279863 13993.15 34 ARG 251452 12572.6 35 VAL 114058 5702.9 36 LEU 155734 7786.7 37 GLY 152448 7622.4 38 ALA 236691 11834.55 39 LEU 183514 9175.7 40 PHE 138578 6928.9 41 TYR 117664 5883.2 42 TYR 181777 9088.85 43 ALA 238559 11927.95 45 GLU 191382 9569.1 46 SER 285076 14253.8 47 ALA 377917 18895.85 48 GLU 197584 9879.2 49 ALA 336122 16806.1 50 ALA 228129 11406.45 52 LEU 185657 9282.85 53 VAL 166923 8346.15 54 ALA 196378 9818.9 55 VAL 346314 17315.7 56 LEU 263612 13180.6 57 THR 223792 11189.6 58 SER 426185 21309.25 59 ASP 450593 22529.65 60 GLY 145967 7298.35 61 TRP 344436 17221.8 62 GLU 175531 8776.55 63 THR 340812 17040.6 64 GLN 263470 13173.5 65 TRP 269878 13493.9 67 LEU 302492 15124.6 69 GLU 366937 18346.85 70 ALA 564167 28208.35 71 SER 383358 19167.9 72 LEU 345042 17252.1 73 ALA 338118 16905.9 75 LEU 229580 11479 76 VAL 172689 8634.45 77 THR 233370 11668.5 78 ALA 224615 11230.75 79 PHE 201447 10072.35 80 GLN 243056 12152.8 81 THR 395264 19763.2 82 GLN 286782 14339.1 83 CYS 243010 12150.5 84 GLU 279519 13975.95 85 GLU 497826 24891.3 86 THR 140246 7012.3 87 HIS 192449 9622.45 88 ALA 168214 8410.7 89 GLN 230391 11519.55 90 ALA 122776 6138.8 91 TRP 136589 6829.45 92 GLN 117376 5868.8 93 ARG 254825 12741.25 94 LEU 260694 13034.7 95 PHE 265704 13285.2 99 TRP 101998 5099.9 100 ALA 191213 9560.65 101 LEU 138720 6936 103 SER 140949 7047.45 108 SER 198061 9903.05 109 VAL 246909 12345.45 110 TRP 287027 14351.35 111 LEU 130019 6500.95 112 ASP 199816 9990.8 113 ARG 194339 9716.95 114 GLU 227103 11355.15 115 SER 213636 10681.8 119 GLY 67844 3392.2 120 ASP 32998 1649.9 121 SER 99918 4995.9 122 THR 326167 16308.35 123 LEU 308839 15441.95 124 ALA 198788 9939.4 125 LEU 268474 13423.7 126 ARG 316885 15844.25 127 GLN 354245 17712.25 128 TRP 356511 17825.55 129 MET 262501 13125.05 130 ARG 281769 14088.45 131 GLU 398630 19931.5 132 LYS 279122 13956.1 133 GLY 344966 17248.3 134 ILE 241710 12085.5 135 GLN 65992 3299.6 136 PHE 65464 3273.2 137 GLU 201444 10072.2 138 MET 160579 8028.95 139 LYS 33934 1696.7 140 GLN 160059 8002.95 141 ASN 223152 11157.6 142 GLU 290214 14510.7 144 GLU 49597 2479.85 145 ASP 68820 3441 151 LEU 86607 4330.35 152 LEU 19531 976.55 153 MET 128930 6446.5 154 ALA 202571 10128.55 155 ALA 390395 19519.75 156 TRP 144688 7234.4 157 LEU 117423 5871.15 158 ALA 187432 9371.6 159 GLU 224102 11205.1 160 ASN 353256 17662.8 161 GLY 354408 17720.4 162 ARG 278865 13943.25 163 GLN 351813 17590.65 164 THR 322958 16147.9 165 GLU 330663 16533.15 166 CYS 309253 15462.65 167 GLU 304227 15211.35 168 GLU 169386 8469.3 169 LEU 266159 13307.95 170 LEU 276765 13838.25 171 ALA 221536 11076.8 172 TRP 305063 15253.15 177 TRP 190814 9540.7 178 SER 232392 11619.6 179 THR 251504 12575.2 180 ARG 251054 12552.7 181 PHE 252060 12603 182 LEU 213508 10675.4 183 ASP 248490 12424.5 184 VAL 246718 12335.9 185 PHE 258719 12935.95 186 ILE 148549 7427.45 187 GLU 292380 14619 188 LYS 153179 7658.95 189 ALA 203579 10178.95 190 GLU 109581 5479.05 191 HIS -68228 -3411.4 193 PHE 101894 5094.7 194 TYR 137914 6895.7 195 ARG 217918 10895.9 196 ALA 263225 13161.25 197 LEU 226358 11317.9 198 GLY 204063 10203.15 199 GLU 215171 10758.55 200 LEU 237094 11854.7 201 ALA 256148 12807.4 202 ARG 290489 14524.45 203 LEU 398762 19938.1 204 THR 187348 9367.4 205 LEU 236025 11801.25 206 ALA 263026 13151.3 207 GLN 195052 9752.6 208 TRP 219994 10999.7 209 GLN 323152 16157.6 210 SER 231529 11576.45 211 GLN 334080 16704 212 LEU 413412 20670.6 213 LEU 143565 7178.25 214 ILE 120906 6045.3 216 VAL 387949 19397.45 217 ALA 302678 15133.9 218 VAL 371086 18554.3 219 LYS 209423 10471.15 221 LEU 288118 14405.9 222 PHE 211727 10586.35 223 ARG 392232 19611.6 stop_ save_ save_alternate_conform_heteroNOE_list _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name DmsD _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description 'amide 15N NOE' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 90 ALA 215583 10779.15 91 TRP 155348 7767.4 92 GLN 154805 7740.25 103 SER 103721 5186.05 stop_ save_