data_26693 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignments for apo S. aureus DHFR ; _BMRB_accession_number 26693 _BMRB_flat_file_name bmr26693.str _Entry_type original _Submission_date 2015-10-26 _Accession_date 2015-10-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sahasrabudhe Parag V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 97 "13C chemical shifts" 276 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-01 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25860 DHFR-NADPH-Trimethoprim 25861 DHFR-NADPH 26694 S1-DHFR-NADPH-Trimethoprim 26695 S1-DHFR-NADPH stop_ _Original_release_date 2015-12-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Driving Drug Discovery with Biophysical Information Application to Staphylococcus aureus Dihydrofolate Reductase (DHFR) ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sahasrabudhe Parag V. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DHFR-apo _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DHFR $DHFR 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_DHFR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DHFR _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function ; Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis. ; stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 158 _Mol_residue_sequence ; TLSILVAHDLQRVIGFENQL PWHLPNDLKHVKKLSTGHTL VMGRKTFESIGKPLPNRRNV VLTSDTSFNVEGVDVIHSIE DIYQLPGHVFIFGGQTLFEE MIDKVDDMYITVIEGKFRGD TFFPPYTFEDWEVASSVEGK LDEKNTIPHTFLHLIRKK ; loop_ _Residue_seq_code _Residue_label 1 THR 2 LEU 3 SER 4 ILE 5 LEU 6 VAL 7 ALA 8 HIS 9 ASP 10 LEU 11 GLN 12 ARG 13 VAL 14 ILE 15 GLY 16 PHE 17 GLU 18 ASN 19 GLN 20 LEU 21 PRO 22 TRP 23 HIS 24 LEU 25 PRO 26 ASN 27 ASP 28 LEU 29 LYS 30 HIS 31 VAL 32 LYS 33 LYS 34 LEU 35 SER 36 THR 37 GLY 38 HIS 39 THR 40 LEU 41 VAL 42 MET 43 GLY 44 ARG 45 LYS 46 THR 47 PHE 48 GLU 49 SER 50 ILE 51 GLY 52 LYS 53 PRO 54 LEU 55 PRO 56 ASN 57 ARG 58 ARG 59 ASN 60 VAL 61 VAL 62 LEU 63 THR 64 SER 65 ASP 66 THR 67 SER 68 PHE 69 ASN 70 VAL 71 GLU 72 GLY 73 VAL 74 ASP 75 VAL 76 ILE 77 HIS 78 SER 79 ILE 80 GLU 81 ASP 82 ILE 83 TYR 84 GLN 85 LEU 86 PRO 87 GLY 88 HIS 89 VAL 90 PHE 91 ILE 92 PHE 93 GLY 94 GLY 95 GLN 96 THR 97 LEU 98 PHE 99 GLU 100 GLU 101 MET 102 ILE 103 ASP 104 LYS 105 VAL 106 ASP 107 ASP 108 MET 109 TYR 110 ILE 111 THR 112 VAL 113 ILE 114 GLU 115 GLY 116 LYS 117 PHE 118 ARG 119 GLY 120 ASP 121 THR 122 PHE 123 PHE 124 PRO 125 PRO 126 TYR 127 THR 128 PHE 129 GLU 130 ASP 131 TRP 132 GLU 133 VAL 134 ALA 135 SER 136 SER 137 VAL 138 GLU 139 GLY 140 LYS 141 LEU 142 ASP 143 GLU 144 LYS 145 ASN 146 THR 147 ILE 148 PRO 149 HIS 150 THR 151 PHE 152 LEU 153 HIS 154 LEU 155 ILE 156 ARG 157 LYS 158 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP P0A017 DYR_STAAU . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DHFR 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 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 $DHFR 'recombinant technology' . Escherichia coli . NA 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 $DHFR 0.250 mM '[U-99% 13C; U-99% 15N]' HEPES 10 mM [U-2H] 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ 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 Bruker _Model DRX _Field_strength 600 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 8.0 . pH pressure 1 . atm temperature 298 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DHFR _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 3 3 SER C C 176.2 0.1 1 2 3 3 SER CA C 56.36 0.1 1 3 4 4 ILE H H 8.558 0.02 1 4 4 4 ILE C C 173.9 0.1 1 5 4 4 ILE CA C 62.29 0.1 1 6 4 4 ILE N N 125.2 0.1 1 7 5 5 LEU H H 8.694 0.02 1 8 5 5 LEU CA C 54.43 0.1 1 9 5 5 LEU N N 131.8 0.1 1 10 7 7 ALA C C 176.4 0.1 1 11 7 7 ALA CA C 50.07 0.1 1 12 7 7 ALA CB C 22.04 0.1 1 13 8 8 HIS H H 8.655 0.02 1 14 8 8 HIS C C 174 0.1 1 15 8 8 HIS CA C 53.29 0.1 1 16 8 8 HIS CB C 33.64 0.1 1 17 8 8 HIS N N 116 0.1 1 18 9 9 ASP H H 8.318 0.02 1 19 9 9 ASP C C 182 0.1 1 20 9 9 ASP CA C 53.09 0.1 1 21 9 9 ASP CB C 41.6 0.1 1 22 9 9 ASP N N 122 0.1 1 23 10 10 LEU H H 8.211 0.02 1 24 10 10 LEU C C 179.2 0.1 1 25 10 10 LEU CA C 57.71 0.1 1 26 10 10 LEU CB C 41.85 0.1 1 27 10 10 LEU N N 115.6 0.1 1 28 11 11 GLN H H 9.419 0.02 1 29 11 11 GLN C C 174.7 0.1 1 30 11 11 GLN CA C 54.37 0.1 1 31 11 11 GLN CB C 29.95 0.1 1 32 11 11 GLN N N 118.8 0.1 1 33 12 12 ARG H H 8.066 0.02 1 34 12 12 ARG C C 175.4 0.1 1 35 12 12 ARG CA C 59.17 0.1 1 36 12 12 ARG N N 108.5 0.1 1 37 13 13 VAL H H 9.442 0.02 1 38 13 13 VAL CA C 65.62 0.1 1 39 13 13 VAL N N 123.2 0.1 1 40 35 35 SER C C 174.8 0.1 1 41 35 35 SER CA C 58.57 0.1 1 42 36 36 THR H H 7.195 0.02 1 43 36 36 THR C C 174.8 0.1 1 44 36 36 THR CA C 66.78 0.1 1 45 36 36 THR CB C 68.72 0.1 1 46 36 36 THR N N 120.9 0.1 1 47 37 37 GLY H H 8.83 0.02 1 48 37 37 GLY C C 173.6 0.1 1 49 37 37 GLY CA C 45.12 0.1 1 50 37 37 GLY N N 114 0.1 1 51 38 38 HIS H H 7.73 0.02 1 52 38 38 HIS CA C 54.62 0.1 1 53 38 38 HIS CB C 31.89 0.1 1 54 38 38 HIS N N 120.3 0.1 1 55 48 48 GLU C C 179 0.1 1 56 48 48 GLU CA C 59.24 0.1 1 57 49 49 SER H H 7.621 0.02 1 58 49 49 SER C C 175.9 0.1 1 59 49 49 SER CA C 61 0.1 1 60 49 49 SER CB C 63.33 0.1 1 61 49 49 SER N N 113.6 0.1 1 62 50 50 ILE H H 7.436 0.02 1 63 50 50 ILE C C 179.1 0.1 1 64 50 50 ILE CA C 63.71 0.1 1 65 50 50 ILE CB C 38.65 0.1 1 66 50 50 ILE N N 119.9 0.1 1 67 51 51 GLY H H 8.128 0.02 1 68 51 51 GLY C C 173.4 0.1 1 69 51 51 GLY CA C 46.24 0.1 1 70 51 51 GLY N N 108.7 0.1 1 71 52 52 LYS H H 7.179 0.02 1 72 52 52 LYS CA C 53.54 0.1 1 73 52 52 LYS CB C 33.63 0.1 1 74 52 52 LYS N N 119.2 0.1 1 75 56 56 ASN C C 173.7 0.1 1 76 56 56 ASN CA C 55.02 0.1 1 77 57 57 ARG H H 7.628 0.02 1 78 57 57 ARG C C 173.7 0.1 1 79 57 57 ARG CA C 54.8 0.1 1 80 57 57 ARG N N 111.8 0.1 1 81 58 58 ARG H H 8.692 0.02 1 82 58 58 ARG C C 176 0.1 1 83 58 58 ARG CA C 56.27 0.1 1 84 58 58 ARG N N 121.4 0.1 1 85 59 59 ASN H H 9.615 0.02 1 86 59 59 ASN C C 173 0.1 1 87 59 59 ASN CA C 53.26 0.1 1 88 59 59 ASN N N 127.7 0.1 1 89 60 60 VAL H H 9.159 0.02 1 90 60 60 VAL C C 174.9 0.1 1 91 60 60 VAL CA C 60.25 0.1 1 92 60 60 VAL N N 124.2 0.1 1 93 61 61 VAL H H 8.747 0.02 1 94 61 61 VAL C C 174.5 0.1 1 95 61 61 VAL CA C 59.55 0.1 1 96 61 61 VAL N N 126.7 0.1 1 97 62 62 LEU H H 8.287 0.02 1 98 62 62 LEU CA C 52.89 0.1 1 99 62 62 LEU N N 128.3 0.1 1 100 65 65 ASP C C 174.9 0.1 1 101 65 65 ASP CA C 54.84 0.1 1 102 66 66 THR H H 8.064 0.02 1 103 66 66 THR C C 178 0.1 1 104 66 66 THR CA C 62.75 0.1 1 105 66 66 THR CB C 68.31 0.1 1 106 66 66 THR N N 116.3 0.1 1 107 67 67 SER H H 8.685 0.02 1 108 67 67 SER C C 174.7 0.1 1 109 67 67 SER CA C 58.78 0.1 1 110 67 67 SER CB C 64.78 0.1 1 111 67 67 SER N N 118 0.1 1 112 68 68 PHE H H 7.278 0.02 1 113 68 68 PHE C C 175 0.1 1 114 68 68 PHE CA C 59.05 0.1 1 115 68 68 PHE CB C 39.96 0.1 1 116 68 68 PHE N N 124.8 0.1 1 117 69 69 ASN H H 7.969 0.02 1 118 69 69 ASN C C 173.1 0.1 1 119 69 69 ASN CA C 53.48 0.1 1 120 69 69 ASN CB C 40.2 0.1 1 121 69 69 ASN N N 126.1 0.1 1 122 70 70 VAL H H 8.036 0.02 1 123 70 70 VAL C C 175.2 0.1 1 124 70 70 VAL CA C 61.43 0.1 1 125 70 70 VAL CB C 35.02 0.1 1 126 70 70 VAL N N 124.3 0.1 1 127 71 71 GLU H H 8.508 0.02 1 128 71 71 GLU C C 177.8 0.1 1 129 71 71 GLU CA C 58.21 0.1 1 130 71 71 GLU CB C 29.48 0.1 1 131 71 71 GLU N N 127.3 0.1 1 132 72 72 GLY H H 8.829 0.02 1 133 72 72 GLY C C 174.3 0.1 1 134 72 72 GLY CA C 45.34 0.1 1 135 72 72 GLY N N 111.9 0.1 1 136 73 73 VAL H H 7.735 0.02 1 137 73 73 VAL C C 175.5 0.1 1 138 73 73 VAL CA C 60.49 0.1 1 139 73 73 VAL CB C 34.21 0.1 1 140 73 73 VAL N N 118.6 0.1 1 141 74 74 ASP H H 8.679 0.02 1 142 74 74 ASP C C 174.8 0.1 1 143 74 74 ASP CA C 53.31 0.1 1 144 74 74 ASP CB C 42.57 0.1 1 145 74 74 ASP N N 126.6 0.1 1 146 75 75 VAL H H 8.561 0.02 1 147 75 75 VAL C C 176.9 0.1 1 148 75 75 VAL CA C 60.82 0.1 1 149 75 75 VAL CB C 34.38 0.1 1 150 75 75 VAL N N 120.9 0.1 1 151 76 76 ILE H H 8.63 0.02 1 152 76 76 ILE CA C 59.33 0.1 1 153 76 76 ILE CB C 41.37 0.1 1 154 76 76 ILE N N 120 0.1 1 155 77 77 HIS C C 176 0.1 1 156 77 77 HIS CA C 55.07 0.1 1 157 77 77 HIS CB C 31.22 0.1 1 158 78 78 SER H H 7.768 0.02 1 159 78 78 SER CA C 56.15 0.1 1 160 78 78 SER CB C 66.07 0.1 1 161 78 78 SER N N 114.2 0.1 1 162 79 79 ILE H H 8.869 0.02 1 163 79 79 ILE C C 177.9 0.1 1 164 79 79 ILE CA C 63.81 0.1 1 165 79 79 ILE CB C 37.44 0.1 1 166 79 79 ILE N N 125 0.1 1 167 80 80 GLU H H 8.393 0.02 1 168 80 80 GLU C C 179.6 0.1 1 169 80 80 GLU CA C 59.12 0.1 1 170 80 80 GLU CB C 28.69 0.1 1 171 80 80 GLU N N 117.3 0.1 1 172 81 81 ASP H H 7.588 0.02 1 173 81 81 ASP C C 180.1 0.1 1 174 81 81 ASP CA C 56.85 0.1 1 175 81 81 ASP CB C 41.13 0.1 1 176 81 81 ASP N N 117.6 0.1 1 177 82 82 ILE H H 8.024 0.02 1 178 82 82 ILE C C 178.4 0.1 1 179 82 82 ILE CA C 65.31 0.1 1 180 82 82 ILE CB C 37.18 0.1 1 181 82 82 ILE N N 120.2 0.1 1 182 83 83 TYR H H 6.773 0.02 1 183 83 83 TYR C C 176.5 0.1 1 184 83 83 TYR CA C 59.19 0.1 1 185 83 83 TYR CB C 37.14 0.1 1 186 83 83 TYR N N 114.6 0.1 1 187 84 84 GLN H H 7.18 0.02 1 188 84 84 GLN C C 176.9 0.1 1 189 84 84 GLN CA C 54.7 0.1 1 190 84 84 GLN CB C 28.98 0.1 1 191 84 84 GLN N N 113.4 0.1 1 192 85 85 LEU H H 7.311 0.02 1 193 85 85 LEU CA C 52.88 0.1 1 194 85 85 LEU CB C 41.59 0.1 1 195 85 85 LEU N N 122.6 0.1 1 196 86 86 PRO C C 178 0.1 1 197 86 86 PRO CA C 62.25 0.1 1 198 86 86 PRO CB C 32.8 0.1 1 199 87 87 GLY H H 8.524 0.02 1 200 87 87 GLY C C 173.3 0.1 1 201 87 87 GLY CA C 45.16 0.1 1 202 87 87 GLY N N 106.5 0.1 1 203 88 88 HIS H H 9.59 0.02 1 204 88 88 HIS C C 175.3 0.1 1 205 88 88 HIS CA C 55.26 0.1 1 206 88 88 HIS N N 125.6 0.1 1 207 89 89 VAL H H 8.802 0.02 1 208 89 89 VAL C C 173.7 0.1 1 209 89 89 VAL CA C 61.53 0.1 1 210 89 89 VAL N N 129.6 0.1 1 211 90 90 PHE H H 9.249 0.02 1 212 90 90 PHE C C 175.9 0.1 1 213 90 90 PHE CA C 56 0.1 1 214 90 90 PHE CB C 39.87 0.1 1 215 90 90 PHE N N 124.5 0.1 1 216 91 91 ILE H H 9.958 0.02 1 217 91 91 ILE CA C 59.7 0.1 1 218 91 91 ILE N N 123.9 0.1 1 219 100 100 GLU C C 178.5 0.1 1 220 100 100 GLU CA C 58.41 0.1 1 221 100 100 GLU CB C 30.54 0.1 1 222 101 101 MET H H 7.877 0.02 1 223 101 101 MET C C 180.2 0.1 1 224 101 101 MET CA C 54.19 0.1 1 225 101 101 MET N N 111.7 0.1 1 226 102 102 ILE H H 8.407 0.02 1 227 102 102 ILE C C 175 0.1 1 228 102 102 ILE CA C 65.72 0.1 1 229 102 102 ILE N N 124 0.1 1 230 103 103 ASP H H 8.316 0.02 1 231 103 103 ASP C C 176.3 0.1 1 232 103 103 ASP CA C 54.98 0.1 1 233 103 103 ASP CB C 40.23 0.1 1 234 103 103 ASP N N 116.8 0.1 1 235 104 104 LYS H H 8.237 0.02 1 236 104 104 LYS C C 178.4 0.1 1 237 104 104 LYS CA C 55.93 0.1 1 238 104 104 LYS CB C 35.07 0.1 1 239 104 104 LYS N N 117.1 0.1 1 240 105 105 VAL H H 7.326 0.02 1 241 105 105 VAL C C 176 0.1 1 242 105 105 VAL CA C 62.35 0.1 1 243 105 105 VAL CB C 31.82 0.1 1 244 105 105 VAL N N 109.5 0.1 1 245 106 106 ASP H H 9.471 0.02 1 246 106 106 ASP C C 177 0.1 1 247 106 106 ASP CA C 57.63 0.1 1 248 106 106 ASP CB C 40.58 0.1 1 249 106 106 ASP N N 120.2 0.1 1 250 107 107 ASP H H 8.289 0.02 1 251 107 107 ASP C C 174.3 0.1 1 252 107 107 ASP CA C 53.25 0.1 1 253 107 107 ASP CB C 42.73 0.1 1 254 107 107 ASP N N 115.6 0.1 1 255 108 108 MET H H 9.233 0.02 1 256 108 108 MET C C 174 0.1 1 257 108 108 MET CA C 55.41 0.1 1 258 108 108 MET N N 113 0.1 1 259 109 109 TYR H H 9.54 0.02 1 260 109 109 TYR C C 176 0.1 1 261 109 109 TYR CA C 57.97 0.1 1 262 109 109 TYR N N 125.2 0.1 1 263 110 110 ILE H H 8.454 0.02 1 264 110 110 ILE CA C 59.6 0.1 1 265 110 110 ILE N N 125 0.1 1 266 111 111 THR C C 173.5 0.1 1 267 111 111 THR CA C 60.41 0.1 1 268 112 112 VAL H H 9.033 0.02 1 269 112 112 VAL C C 176.2 0.1 1 270 112 112 VAL CA C 61.65 0.1 1 271 112 112 VAL N N 127.4 0.1 1 272 113 113 ILE H H 8.671 0.02 1 273 113 113 ILE C C 174.5 0.1 1 274 113 113 ILE CA C 59.62 0.1 1 275 113 113 ILE N N 130.8 0.1 1 276 114 114 GLU H H 8.422 0.02 1 277 114 114 GLU C C 175.5 0.1 1 278 114 114 GLU CA C 55.65 0.1 1 279 114 114 GLU CB C 26.98 0.1 1 280 114 114 GLU N N 128.5 0.1 1 281 115 115 GLY H H 8.582 0.02 1 282 115 115 GLY C C 170.7 0.1 1 283 115 115 GLY CA C 44.43 0.1 1 284 115 115 GLY N N 110.6 0.1 1 285 116 116 LYS H H 7.895 0.02 1 286 116 116 LYS C C 175.5 0.1 1 287 116 116 LYS CA C 55.71 0.1 1 288 116 116 LYS CB C 32.99 0.1 1 289 116 116 LYS N N 118.4 0.1 1 290 117 117 PHE H H 9.524 0.02 1 291 117 117 PHE C C 175.8 0.1 1 292 117 117 PHE CA C 56.73 0.1 1 293 117 117 PHE CB C 41.4 0.1 1 294 117 117 PHE N N 125 0.1 1 295 118 118 ARG H H 8.257 0.02 1 296 118 118 ARG C C 176 0.1 1 297 118 118 ARG CA C 56.74 0.1 1 298 118 118 ARG CB C 29.16 0.1 1 299 118 118 ARG N N 121 0.1 1 300 119 119 GLY H H 8.185 0.02 1 301 119 119 GLY C C 173.2 0.1 1 302 119 119 GLY CA C 46.15 0.1 1 303 119 119 GLY N N 106.7 0.1 1 304 120 120 ASP H H 8.961 0.02 1 305 120 120 ASP C C 175.9 0.1 1 306 120 120 ASP CA C 53.23 0.1 1 307 120 120 ASP CB C 42.43 0.1 1 308 120 120 ASP N N 116.5 0.1 1 309 121 121 THR H H 7.29 0.02 1 310 121 121 THR C C 177.6 0.1 1 311 121 121 THR CA C 60.96 0.1 1 312 121 121 THR N N 114.2 0.1 1 313 122 122 PHE H H 8.688 0.02 1 314 122 122 PHE CA C 57.99 0.1 1 315 122 122 PHE N N 120.3 0.1 1 316 125 125 PRO C C 176.5 0.1 1 317 125 125 PRO CA C 62.92 0.1 1 318 125 125 PRO CB C 31.88 0.1 1 319 126 126 TYR H H 7.138 0.02 1 320 126 126 TYR C C 174.5 0.1 1 321 126 126 TYR CA C 55.56 0.1 1 322 126 126 TYR CB C 39.49 0.1 1 323 126 126 TYR N N 114.5 0.1 1 324 127 127 THR H H 9.138 0.02 1 325 127 127 THR CA C 59 0.1 1 326 127 127 THR N N 113.2 0.1 1 327 128 128 PHE C C 176.9 0.1 1 328 128 128 PHE CA C 59.55 0.1 1 329 128 128 PHE CB C 37.25 0.1 1 330 129 129 GLU H H 8.259 0.02 1 331 129 129 GLU C C 177.9 0.1 1 332 129 129 GLU CA C 58.91 0.1 1 333 129 129 GLU CB C 29.39 0.1 1 334 129 129 GLU N N 117.1 0.1 1 335 130 130 ASP H H 7.358 0.02 1 336 130 130 ASP C C 175.7 0.1 1 337 130 130 ASP CA C 54.78 0.1 1 338 130 130 ASP CB C 42.39 0.1 1 339 130 130 ASP N N 115 0.1 1 340 131 131 TRP H H 7.506 0.02 1 341 131 131 TRP C C 174.5 0.1 1 342 131 131 TRP CA C 55.93 0.1 1 343 131 131 TRP CB C 33.37 0.1 1 344 131 131 TRP N N 119.5 0.1 1 345 132 132 GLU H H 9.516 0.02 1 346 132 132 GLU C C 176.7 0.1 1 347 132 132 GLU CA C 54.23 0.1 1 348 132 132 GLU CB C 32.5 0.1 1 349 132 132 GLU N N 121.1 0.1 1 350 133 133 VAL H H 8.989 0.02 1 351 133 133 VAL CA C 63.13 0.1 1 352 133 133 VAL CB C 31.55 0.1 1 353 133 133 VAL N N 125.5 0.1 1 354 134 134 ALA H H 9.213 0.02 1 355 134 134 ALA C C 179.1 0.1 1 356 134 134 ALA CA C 53.66 0.1 1 357 134 134 ALA CB C 19.42 0.1 1 358 134 134 ALA N N 134.9 0.1 1 359 135 135 SER H H 7.725 0.02 1 360 135 135 SER C C 173 0.1 1 361 135 135 SER CA C 58.01 0.1 1 362 135 135 SER CB C 64.64 0.1 1 363 135 135 SER N N 108.3 0.1 1 364 136 136 SER H H 8.335 0.02 1 365 136 136 SER C C 174.1 0.1 1 366 136 136 SER CA C 56.79 0.1 1 367 136 136 SER CB C 63.7 0.1 1 368 136 136 SER N N 117.3 0.1 1 369 137 137 VAL H H 8.818 0.02 1 370 137 137 VAL C C 175.1 0.1 1 371 137 137 VAL CA C 61.29 0.1 1 372 137 137 VAL N N 127.5 0.1 1 373 138 138 GLU H H 8.784 0.02 1 374 138 138 GLU C C 177.6 0.1 1 375 138 138 GLU CA C 57.01 0.1 1 376 138 138 GLU CB C 30.26 0.1 1 377 138 138 GLU N N 127.9 0.1 1 378 139 139 GLY H H 8.629 0.02 1 379 139 139 GLY C C 173.9 0.1 1 380 139 139 GLY CA C 44.65 0.1 1 381 139 139 GLY N N 114.5 0.1 1 382 140 140 LYS H H 8.33 0.02 1 383 140 140 LYS C C 176.2 0.1 1 384 140 140 LYS CA C 55.95 0.1 1 385 140 140 LYS CB C 33.05 0.1 1 386 140 140 LYS N N 125 0.1 1 387 141 141 LEU H H 8.291 0.02 1 388 141 141 LEU C C 176 0.1 1 389 141 141 LEU CA C 53.9 0.1 1 390 141 141 LEU CB C 45.19 0.1 1 391 141 141 LEU N N 123.8 0.1 1 392 142 142 ASP H H 9.208 0.02 1 393 142 142 ASP C C 178.5 0.1 1 394 142 142 ASP CA C 59.05 0.1 1 395 142 142 ASP CB C 38.21 0.1 1 396 142 142 ASP N N 120.9 0.1 1 397 143 143 GLU H H 8.71 0.02 1 398 143 143 GLU C C 177.9 0.1 1 399 143 143 GLU CA C 59.36 0.1 1 400 143 143 GLU CB C 29.16 0.1 1 401 143 143 GLU N N 117.4 0.1 1 402 144 144 LYS H H 7.936 0.02 1 403 144 144 LYS C C 176 0.1 1 404 144 144 LYS CA C 55.7 0.1 1 405 144 144 LYS CB C 34.48 0.1 1 406 144 144 LYS N N 114.9 0.1 1 407 145 145 ASN H H 7.909 0.02 1 408 145 145 ASN C C 174.4 0.1 1 409 145 145 ASN CA C 52.59 0.1 1 410 145 145 ASN CB C 41.18 0.1 1 411 145 145 ASN N N 121.2 0.1 1 412 146 146 THR H H 8.593 0.02 1 413 146 146 THR C C 174.6 0.1 1 414 146 146 THR CA C 62.36 0.1 1 415 146 146 THR CB C 69.85 0.1 1 416 146 146 THR N N 108.4 0.1 1 417 147 147 ILE H H 6.806 0.02 1 418 147 147 ILE CA C 57.29 0.1 1 419 147 147 ILE N N 122.2 0.1 1 420 148 148 PRO C C 173.9 0.1 1 421 148 148 PRO CA C 63.4 0.1 1 422 148 148 PRO CB C 32.45 0.1 1 423 149 149 HIS H H 8.134 0.02 1 424 149 149 HIS C C 175 0.1 1 425 149 149 HIS CA C 54.85 0.1 1 426 149 149 HIS N N 117.6 0.1 1 427 150 150 THR H H 8.294 0.02 1 428 150 150 THR C C 172.8 0.1 1 429 150 150 THR CA C 61.46 0.1 1 430 150 150 THR CB C 72.36 0.1 1 431 150 150 THR N N 116.7 0.1 1 432 151 151 PHE H H 9.21 0.02 1 433 151 151 PHE C C 176.5 0.1 1 434 151 151 PHE CA C 57.39 0.1 1 435 151 151 PHE CB C 39.29 0.1 1 436 151 151 PHE N N 124.2 0.1 1 437 152 152 LEU H H 10.04 0.02 1 438 152 152 LEU C C 174.9 0.1 1 439 152 152 LEU CA C 54.03 0.1 1 440 152 152 LEU CB C 46.14 0.1 1 441 152 152 LEU N N 127.7 0.1 1 442 153 153 HIS H H 8.593 0.02 1 443 153 153 HIS C C 174.4 0.1 1 444 153 153 HIS CA C 53.58 0.1 1 445 153 153 HIS CB C 33.47 0.1 1 446 153 153 HIS N N 124.2 0.1 1 447 154 154 LEU H H 9.446 0.02 1 448 154 154 LEU C C 175.8 0.1 1 449 154 154 LEU CA C 53.21 0.1 1 450 154 154 LEU CB C 44.7 0.1 1 451 154 154 LEU N N 128.5 0.1 1 452 155 155 ILE H H 9.352 0.02 1 453 155 155 ILE C C 176.3 0.1 1 454 155 155 ILE CA C 59.88 0.1 1 455 155 155 ILE CB C 40.34 0.1 1 456 155 155 ILE N N 119.1 0.1 1 457 156 156 ARG H H 8.098 0.02 1 458 156 156 ARG C C 177.3 0.1 1 459 156 156 ARG CA C 57.94 0.1 1 460 156 156 ARG CB C 29.8 0.1 1 461 156 156 ARG N N 127.4 0.1 1 462 157 157 LYS H H 7.827 0.02 1 463 157 157 LYS C C 175.9 0.1 1 464 157 157 LYS CA C 57.36 0.1 1 465 157 157 LYS CB C 32.78 0.1 1 466 157 157 LYS N N 126.4 0.1 1 467 158 158 LYS H H 8.009 0.02 1 468 158 158 LYS CA C 57.66 0.1 1 469 158 158 LYS CB C 33.76 0.1 1 470 158 158 LYS N N 129.4 0.1 1 stop_ save_