data_11556 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequential backbone HN, N, Ca and Cb assignments of E.coli dihydrofolate reductase G67V mutant-folate binary complex ; _BMRB_accession_number 11556 _BMRB_flat_file_name bmr11556.str _Entry_type original _Submission_date 2014-03-13 _Accession_date 2014-03-13 _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 'Puthenpurackal Narayanan' Sunilkumar . . 2 Maeno Akihiro . . 3 Wada Yuji . . 4 Tate Shin-ichi . . 5 Akasaka Kazuyuki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 137 "13C chemical shifts" 292 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-11-23 original BMRB . stop_ _Original_release_date 2015-11-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Sequential backbone resonance assignments of the E. coli dihydrofolate reductase Gly67Val mutant: folate complex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26482924 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Puthenpurackal Narayanan' Sunilkumar . . 2 Maeno Akihiro . . 3 Wada Yuji . . 4 Tate Shin-ichi . . 5 Akasaka Kazuyuki . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _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 2015 _Details . loop_ _Keyword G67V 'binary complex' dhfr folate mutation stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DHFR (G67V)-Folate' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DHFR(G67V) $DHFR Folate $entity_FOL stop_ _System_molecular_weight 18482 _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 18041.4 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 159 _Mol_residue_sequence ; MISLIAALAVDRVIGMENAM PWNLPADLAWFKRNTLNKPV IMGRHTWESIGRPLPGRKNI ILSSQPVTDDRVTWVKSVDE AIAACGDVPEIMVIGGGRVY EQFLPKAQKLYLTHIDAEVE GDTHFPDYEPDDWESVFSEF HDADAQNSHSYCFEILERR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ILE 3 3 SER 4 4 LEU 5 5 ILE 6 6 ALA 7 7 ALA 8 8 LEU 9 9 ALA 10 10 VAL 11 11 ASP 12 12 ARG 13 13 VAL 14 14 ILE 15 15 GLY 16 16 MET 17 17 GLU 18 18 ASN 19 19 ALA 20 20 MET 21 21 PRO 22 22 TRP 23 23 ASN 24 24 LEU 25 25 PRO 26 26 ALA 27 27 ASP 28 28 LEU 29 29 ALA 30 30 TRP 31 31 PHE 32 32 LYS 33 33 ARG 34 34 ASN 35 35 THR 36 36 LEU 37 37 ASN 38 38 LYS 39 39 PRO 40 40 VAL 41 41 ILE 42 42 MET 43 43 GLY 44 44 ARG 45 45 HIS 46 46 THR 47 47 TRP 48 48 GLU 49 49 SER 50 50 ILE 51 51 GLY 52 52 ARG 53 53 PRO 54 54 LEU 55 55 PRO 56 56 GLY 57 57 ARG 58 58 LYS 59 59 ASN 60 60 ILE 61 61 ILE 62 62 LEU 63 63 SER 64 64 SER 65 65 GLN 66 66 PRO 67 67 VAL 68 68 THR 69 69 ASP 70 70 ASP 71 71 ARG 72 72 VAL 73 73 THR 74 74 TRP 75 75 VAL 76 76 LYS 77 77 SER 78 78 VAL 79 79 ASP 80 80 GLU 81 81 ALA 82 82 ILE 83 83 ALA 84 84 ALA 85 85 CYS 86 86 GLY 87 87 ASP 88 88 VAL 89 89 PRO 90 90 GLU 91 91 ILE 92 92 MET 93 93 VAL 94 94 ILE 95 95 GLY 96 96 GLY 97 97 GLY 98 98 ARG 99 99 VAL 100 100 TYR 101 101 GLU 102 102 GLN 103 103 PHE 104 104 LEU 105 105 PRO 106 106 LYS 107 107 ALA 108 108 GLN 109 109 LYS 110 110 LEU 111 111 TYR 112 112 LEU 113 113 THR 114 114 HIS 115 115 ILE 116 116 ASP 117 117 ALA 118 118 GLU 119 119 VAL 120 120 GLU 121 121 GLY 122 122 ASP 123 123 THR 124 124 HIS 125 125 PHE 126 126 PRO 127 127 ASP 128 128 TYR 129 129 GLU 130 130 PRO 131 131 ASP 132 132 ASP 133 133 TRP 134 134 GLU 135 135 SER 136 136 VAL 137 137 PHE 138 138 SER 139 139 GLU 140 140 PHE 141 141 HIS 142 142 ASP 143 143 ALA 144 144 ASP 145 145 ALA 146 146 GLN 147 147 ASN 148 148 SER 149 149 HIS 150 150 SER 151 151 TYR 152 152 CYS 153 153 PHE 154 154 GLU 155 155 ILE 156 156 LEU 157 157 GLU 158 158 ARG 159 159 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_FOL _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'FOLIC ACID' _BMRB_code FOL _PDB_code FOL _Molecular_mass 441.397 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? NA2 NA2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C4A C4A C . 0 . ? N5 N5 N . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? N8 N8 N . 0 . ? C8A C8A C . 0 . ? C9 C9 C . 0 . ? N10 N10 N . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C C C . 0 . ? O O O . 0 . ? N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? CT CT C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? H7 H7 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? HN0 HN0 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? HN HN H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HOE2 HOE2 H . 0 . ? HO2 HO2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N1 C2 ? ? SING N1 C8A ? ? SING N1 HN1 ? ? SING C2 NA2 ? ? DOUB C2 N3 ? ? SING NA2 HN21 ? ? SING NA2 HN22 ? ? SING N3 C4 ? ? DOUB C4 O4 ? ? SING C4 C4A ? ? SING C4A N5 ? ? DOUB C4A C8A ? ? DOUB N5 C6 ? ? SING C6 C7 ? ? SING C6 C9 ? ? DOUB C7 N8 ? ? SING C7 H7 ? ? SING N8 C8A ? ? SING C9 N10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING N10 C14 ? ? SING N10 HN0 ? ? DOUB C11 C12 ? ? SING C11 C16 ? ? SING C11 C ? ? SING C12 C13 ? ? SING C12 H12 ? ? DOUB C13 C14 ? ? SING C13 H13 ? ? SING C14 C15 ? ? DOUB C15 C16 ? ? SING C15 H15 ? ? SING C16 H16 ? ? DOUB C O ? ? SING C N ? ? SING N CA ? ? SING N HN ? ? SING CA CB ? ? SING CA CT ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CG CD ? ? SING CG HG1 ? ? SING CG HG2 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HOE2 ? ? DOUB CT O1 ? ? SING CT O2 ? ? SING O2 HO2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DHFR 'E. coli' 562 Eubacteria . Escherichia coli 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' 'E. coli' Escherichia coli . pTP64-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.01715M Tris buffer, pH 7.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHFR 1.2 mM '[U-100% 13C; U-100% 15N]' Folate 4.5 mM 'natural abundance' D2O 5 % '[U-100% 2H]' H2O 95 % 'natural abundance' DSS 0.01 mM 'natural abundance' TRIS 0.01715 M . stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR_Analysis _Saveframe_category software _Name CCPNMR_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.01715 . M pH 7 . pH pressure 1 . atm temperature 308 . 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 HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' 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(G67V) _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 1 MET CA C 55.320 0.000 1 2 1 1 MET CB C 32.897 0.000 1 3 2 2 ILE H H 9.390 0.003 1 4 2 2 ILE CA C 61.376 0.024 1 5 2 2 ILE CB C 39.281 0.072 1 6 2 2 ILE N N 124.923 0.010 1 7 3 3 SER H H 9.398 0.003 1 8 3 3 SER CA C 56.342 0.079 1 9 3 3 SER CB C 65.914 0.000 1 10 3 3 SER N N 125.963 0.025 1 11 4 4 LEU H H 8.538 0.002 1 12 4 4 LEU CA C 53.859 0.035 1 13 4 4 LEU CB C 43.732 0.042 1 14 4 4 LEU N N 122.275 0.000 1 15 5 5 ILE H H 8.611 0.003 1 16 5 5 ILE CA C 57.986 0.019 1 17 5 5 ILE CB C 43.168 0.007 1 18 5 5 ILE N N 120.250 0.007 1 19 6 6 ALA H H 8.509 0.002 1 20 6 6 ALA CA C 52.877 0.059 1 21 6 6 ALA CB C 25.244 0.087 1 22 6 6 ALA N N 126.567 0.022 1 23 7 7 ALA H H 7.619 0.001 1 24 7 7 ALA CA C 50.586 0.052 1 25 7 7 ALA CB C 19.353 0.015 1 26 7 7 ALA N N 122.203 0.018 1 27 8 8 LEU H H 8.944 0.002 1 28 8 8 LEU CA C 53.573 0.049 1 29 8 8 LEU CB C 45.674 0.000 1 30 8 8 LEU N N 122.836 0.028 1 31 9 9 ALA H H 8.630 0.001 1 32 9 9 ALA CA C 50.046 0.010 1 33 9 9 ALA CB C 19.669 0.000 1 34 9 9 ALA N N 124.876 0.007 1 35 10 10 VAL H H 7.768 0.001 1 36 10 10 VAL CA C 65.185 0.094 1 37 10 10 VAL CB C 31.365 0.000 1 38 10 10 VAL N N 118.829 0.005 1 39 11 11 ASP H H 8.923 0.002 1 40 11 11 ASP CA C 58.655 2.702 1 41 11 11 ASP CB C 39.488 0.000 1 42 11 11 ASP N N 121.906 0.034 1 43 12 12 ARG H H 8.423 0.003 1 44 12 12 ARG CA C 57.611 0.000 1 45 12 12 ARG CB C 27.329 0.000 1 46 12 12 ARG N N 108.223 0.011 1 47 13 13 VAL H H 6.843 0.002 1 48 13 13 VAL CA C 64.625 0.000 1 49 13 13 VAL CB C 32.855 0.000 1 50 13 13 VAL N N 120.801 0.026 1 51 14 14 ILE H H 7.902 0.004 1 52 14 14 ILE CA C 60.079 0.037 1 53 14 14 ILE CB C 39.952 0.000 1 54 14 14 ILE N N 121.401 0.016 1 55 15 15 GLY H H 8.597 0.002 1 56 15 15 GLY CA C 45.938 0.000 1 57 15 15 GLY N N 110.380 0.007 1 58 16 16 MET H H 8.328 0.003 1 59 16 16 MET CA C 55.509 0.000 1 60 16 16 MET CB C 32.672 0.000 1 61 16 16 MET N N 119.637 0.031 1 62 17 17 GLU H H 8.670 0.003 1 63 17 17 GLU CA C 58.522 0.000 1 64 17 17 GLU CB C 28.979 0.000 1 65 17 17 GLU N N 121.333 0.005 1 66 18 18 ASN H H 8.245 0.002 1 67 18 18 ASN CA C 53.653 0.000 1 68 18 18 ASN CB C 38.907 0.000 1 69 18 18 ASN N N 115.663 0.004 1 70 19 19 ALA H H 7.844 0.001 1 71 19 19 ALA CA C 51.901 0.000 1 72 19 19 ALA CB C 19.012 0.000 1 73 19 19 ALA N N 122.400 0.003 1 74 20 20 MET H H 7.997 0.001 1 75 20 20 MET CA C 52.794 0.000 1 76 20 20 MET CB C 31.412 0.000 1 77 20 20 MET N N 120.210 0.004 1 78 21 21 PRO CA C 63.343 0.000 1 79 21 21 PRO CB C 31.226 0.000 1 80 22 22 TRP H H 6.399 0.003 1 81 22 22 TRP CA C 55.062 0.006 1 82 22 22 TRP CB C 30.093 0.000 1 83 22 22 TRP N N 114.490 0.003 1 84 23 23 ASN H H 9.356 0.001 1 85 23 23 ASN CA C 53.880 0.044 1 86 23 23 ASN CB C 40.466 0.000 1 87 23 23 ASN N N 119.114 0.038 1 88 24 24 LEU H H 9.047 0.003 1 89 24 24 LEU CA C 51.048 0.034 1 90 24 24 LEU CB C 44.574 0.000 1 91 24 24 LEU N N 123.014 0.013 1 92 25 25 PRO CA C 65.576 0.000 1 93 25 25 PRO CB C 31.189 0.000 1 94 26 26 ALA H H 9.004 0.002 1 95 26 26 ALA CA C 55.300 0.000 1 96 26 26 ALA CB C 19.151 0.000 1 97 26 26 ALA N N 119.761 0.020 1 98 27 27 ASP H H 7.434 0.002 1 99 27 27 ASP CA C 56.864 0.000 1 100 27 27 ASP CB C 43.758 0.000 1 101 27 27 ASP N N 118.874 0.005 1 102 28 28 LEU H H 7.622 0.001 1 103 28 28 LEU CA C 57.784 0.000 1 104 28 28 LEU CB C 40.682 0.000 1 105 28 28 LEU N N 121.646 0.004 1 106 29 29 ALA H H 8.000 0.002 1 107 29 29 ALA CA C 55.193 0.000 1 108 29 29 ALA CB C 17.571 0.000 1 109 29 29 ALA N N 120.773 0.003 1 110 30 30 TRP H H 7.543 0.003 1 111 30 30 TRP CA C 60.299 0.000 1 112 30 30 TRP CB C 29.081 0.000 1 113 30 30 TRP N N 124.080 0.002 1 114 31 31 PHE H H 9.086 0.001 1 115 31 31 PHE CA C 61.533 0.000 1 116 31 31 PHE CB C 38.506 0.000 1 117 31 31 PHE N N 123.499 0.011 1 118 32 32 LYS H H 8.715 0.001 1 119 32 32 LYS CA C 60.513 0.000 1 120 32 32 LYS CB C 32.472 0.000 1 121 32 32 LYS N N 123.546 0.009 1 122 33 33 ARG H H 8.261 0.001 1 123 33 33 ARG CA C 59.111 0.000 1 124 33 33 ARG CB C 29.580 0.000 1 125 33 33 ARG N N 117.529 0.007 1 126 34 34 ASN H H 7.139 0.003 1 127 34 34 ASN CA C 54.670 0.000 1 128 34 34 ASN CB C 39.041 0.000 1 129 34 34 ASN N N 111.502 0.000 1 130 35 35 THR H H 7.102 0.001 1 131 35 35 THR CA C 62.040 0.000 1 132 35 35 THR CB C 70.741 0.000 1 133 35 35 THR N N 107.407 0.005 1 134 36 36 LEU H H 7.552 0.002 1 135 36 36 LEU CA C 57.129 0.000 1 136 36 36 LEU CB C 42.284 0.000 1 137 36 36 LEU N N 122.187 0.004 1 138 37 37 ASN H H 7.844 0.002 1 139 37 37 ASN CA C 55.006 0.000 1 140 37 37 ASN CB C 37.448 0.000 1 141 37 37 ASN N N 113.682 0.003 1 142 38 38 LYS H H 7.796 0.001 1 143 38 38 LYS CA C 54.269 0.000 1 144 38 38 LYS CB C 33.876 0.000 1 145 38 38 LYS N N 119.655 0.004 1 146 39 39 PRO CA C 62.151 0.000 1 147 39 39 PRO CB C 32.407 0.000 1 148 40 40 VAL H H 8.725 0.000 1 149 40 40 VAL CA C 57.389 0.000 1 150 40 40 VAL CB C 34.417 0.000 1 151 40 40 VAL N N 114.371 0.029 1 152 41 41 ILE H H 8.578 0.002 1 153 41 41 ILE CA C 59.638 0.000 1 154 41 41 ILE CB C 39.926 0.000 1 155 41 41 ILE N N 122.189 0.005 1 156 42 42 MET H H 9.021 0.004 1 157 42 42 MET CA C 52.293 0.000 1 158 42 42 MET CB C 40.158 0.000 1 159 42 42 MET N N 124.849 0.027 1 160 43 43 GLY H H 9.038 0.003 1 161 43 43 GLY CA C 44.138 0.000 1 162 43 43 GLY N N 106.487 0.035 1 163 44 44 ARG H H 8.225 0.001 1 164 44 44 ARG CA C 60.245 0.000 1 165 44 44 ARG CB C 30.558 0.000 1 166 44 44 ARG N N 119.140 0.012 1 167 46 46 THR CA C 67.763 0.000 1 168 46 46 THR CB C 68.584 0.000 1 169 47 47 TRP H H 7.886 0.003 1 170 47 47 TRP CA C 59.858 0.000 1 171 47 47 TRP CB C 29.772 0.000 1 172 47 47 TRP N N 123.331 0.039 1 173 48 48 GLU H H 8.364 0.001 1 174 48 48 GLU CA C 58.758 0.000 1 175 48 48 GLU CB C 29.094 0.000 1 176 48 48 GLU N N 117.984 0.001 1 177 49 49 SER H H 7.666 0.002 1 178 49 49 SER CA C 61.028 0.000 1 179 49 49 SER CB C 63.543 0.000 1 180 49 49 SER N N 114.312 0.011 1 181 50 50 ILE H H 7.944 0.003 1 182 50 50 ILE CA C 65.287 0.000 1 183 50 50 ILE CB C 38.578 0.000 1 184 50 50 ILE N N 121.617 0.005 1 185 51 51 GLY H H 7.508 0.002 1 186 51 51 GLY CA C 46.087 0.000 1 187 51 51 GLY N N 105.457 0.011 1 188 52 52 ARG H H 6.964 0.002 1 189 52 52 ARG CA C 53.263 0.000 1 190 52 52 ARG CB C 28.577 0.000 1 191 52 52 ARG N N 116.165 0.013 1 192 53 53 PRO CA C 61.822 0.037 1 193 53 53 PRO CB C 31.341 0.000 1 194 54 54 LEU H H 9.340 0.002 1 195 54 54 LEU CA C 52.435 0.000 1 196 54 54 LEU CB C 40.701 0.000 1 197 54 54 LEU N N 125.867 0.040 1 198 56 56 GLY CA C 46.708 0.000 1 199 57 57 ARG H H 7.209 0.004 1 200 57 57 ARG CA C 54.601 0.000 1 201 57 57 ARG CB C 36.066 0.000 1 202 57 57 ARG N N 118.333 0.009 1 203 58 58 LYS H H 7.349 0.001 1 204 58 58 LYS CA C 56.123 0.000 1 205 58 58 LYS CB C 32.556 0.000 1 206 58 58 LYS N N 123.467 0.006 1 207 60 60 ILE H H 8.999 0.003 1 208 60 60 ILE CA C 59.994 0.000 1 209 60 60 ILE CB C 38.826 0.000 1 210 60 60 ILE N N 127.086 0.010 1 211 61 61 ILE H H 8.985 0.001 1 212 61 61 ILE CA C 59.994 0.000 1 213 61 61 ILE CB C 38.908 0.000 1 214 61 61 ILE N N 127.201 0.000 1 215 62 62 LEU H H 8.979 0.003 1 216 62 62 LEU CA C 53.446 0.000 1 217 62 62 LEU CB C 43.264 0.000 1 218 62 62 LEU N N 130.063 0.012 1 219 63 63 SER H H 8.738 0.004 1 220 63 63 SER CA C 57.251 0.000 1 221 63 63 SER CB C 65.164 0.000 1 222 63 63 SER N N 118.884 0.026 1 223 68 68 THR CA C 61.159 0.000 1 224 68 68 THR CB C 68.511 0.000 1 225 69 69 ASP H H 6.926 0.003 1 226 69 69 ASP CA C 54.747 0.000 1 227 69 69 ASP CB C 42.930 0.000 1 228 69 69 ASP N N 123.422 0.029 1 229 70 70 ASP H H 8.543 0.002 1 230 70 70 ASP CA C 55.540 0.000 1 231 70 70 ASP CB C 40.405 0.000 1 232 70 70 ASP N N 125.987 0.008 1 233 71 71 ARG H H 8.835 0.000 1 234 71 71 ARG CA C 56.760 0.000 1 235 71 71 ARG CB C 31.045 0.000 1 236 71 71 ARG N N 118.350 0.005 1 237 72 72 VAL H H 7.393 0.003 1 238 72 72 VAL CA C 58.431 0.064 1 239 72 72 VAL CB C 33.800 0.000 1 240 72 72 VAL N N 109.461 0.053 1 241 73 73 THR H H 8.092 0.006 1 242 73 73 THR CA C 62.337 0.071 1 243 73 73 THR CB C 71.016 0.000 1 244 73 73 THR N N 116.601 0.038 1 245 74 74 TRP H H 8.898 0.001 1 246 74 74 TRP CA C 55.327 0.000 1 247 74 74 TRP N N 129.628 0.042 1 248 75 75 VAL CA C 58.735 0.000 1 249 76 76 LYS H H 7.966 0.002 1 250 76 76 LYS CA C 56.068 0.089 1 251 76 76 LYS CB C 34.234 0.000 1 252 76 76 LYS N N 114.818 0.015 1 253 77 77 SER H H 7.195 0.002 1 254 77 77 SER CA C 56.226 0.000 1 255 77 77 SER CB C 67.658 0.000 1 256 77 77 SER N N 112.288 0.008 1 257 78 78 VAL H H 8.730 0.003 1 258 78 78 VAL CA C 66.855 0.095 1 259 78 78 VAL CB C 31.587 0.000 1 260 78 78 VAL N N 123.005 0.023 1 261 79 79 ASP H H 8.293 0.002 1 262 79 79 ASP CA C 57.695 0.000 1 263 79 79 ASP CB C 40.131 0.000 1 264 79 79 ASP N N 117.722 0.014 1 265 80 80 GLU H H 7.737 0.001 1 266 80 80 GLU CA C 59.003 0.000 1 267 80 80 GLU CB C 30.968 0.000 1 268 80 80 GLU N N 120.409 0.001 1 269 81 81 ALA H H 8.212 0.003 1 270 81 81 ALA CA C 55.729 0.000 1 271 81 81 ALA CB C 18.074 0.000 1 272 81 81 ALA N N 122.485 0.007 1 273 82 82 ILE H H 8.030 0.001 1 274 82 82 ILE CA C 66.081 0.000 1 275 82 82 ILE CB C 38.508 0.000 1 276 82 82 ILE N N 116.321 0.018 1 277 83 83 ALA H H 7.985 0.002 1 278 83 83 ALA CA C 55.260 0.000 1 279 83 83 ALA CB C 17.589 0.000 1 280 83 83 ALA N N 123.838 0.010 1 281 84 84 ALA H H 7.950 0.001 1 282 84 84 ALA CA C 53.799 0.000 1 283 84 84 ALA CB C 18.322 0.000 1 284 84 84 ALA N N 119.157 0.002 1 285 85 85 CYS H H 7.378 0.001 1 286 85 85 CYS CA C 62.196 0.000 1 287 85 85 CYS CB C 27.881 0.000 1 288 85 85 CYS N N 114.496 0.005 1 289 86 86 GLY H H 7.157 0.002 1 290 86 86 GLY CA C 45.376 0.000 1 291 86 86 GLY N N 103.405 0.030 1 292 87 87 ASP H H 8.418 0.004 1 293 87 87 ASP CA C 53.819 0.000 1 294 87 87 ASP CB C 39.575 0.000 1 295 87 87 ASP N N 122.327 0.000 1 296 88 88 VAL H H 7.194 0.001 1 297 88 88 VAL CA C 58.498 0.000 1 298 88 88 VAL CB C 31.961 0.000 1 299 88 88 VAL N N 114.793 0.007 1 300 89 89 PRO CA C 64.892 0.000 1 301 89 89 PRO CB C 32.304 0.000 1 302 90 90 GLU H H 7.716 0.002 1 303 90 90 GLU CA C 56.028 0.000 1 304 90 90 GLU CB C 32.896 0.000 1 305 90 90 GLU N N 116.966 0.004 1 306 91 91 ILE H H 8.679 0.003 1 307 91 91 ILE CA C 61.330 0.000 1 308 91 91 ILE CB C 41.612 0.000 1 309 91 91 ILE N N 129.852 0.018 1 310 92 92 MET H H 8.013 0.003 1 311 92 92 MET CA C 52.023 0.000 1 312 92 92 MET CB C 30.418 0.000 1 313 92 92 MET N N 121.888 0.005 1 314 93 93 VAL H H 9.220 0.001 1 315 93 93 VAL CA C 62.321 0.000 1 316 93 93 VAL CB C 32.236 0.000 1 317 93 93 VAL N N 124.611 0.005 1 318 94 94 ILE H H 8.834 0.004 1 319 94 94 ILE CA C 60.904 0.023 1 320 94 94 ILE CB C 39.234 0.043 1 321 94 94 ILE N N 118.311 0.021 1 322 95 95 GLY H H 6.147 0.003 1 323 95 95 GLY CA C 41.990 0.000 1 324 95 95 GLY N N 104.841 0.019 1 325 96 96 GLY H H 7.702 0.002 1 326 96 96 GLY CA C 46.298 0.000 1 327 96 96 GLY N N 108.670 0.000 1 328 98 98 ARG CA C 58.453 0.000 1 329 98 98 ARG CB C 29.704 0.000 1 330 99 99 VAL H H 7.344 0.002 1 331 99 99 VAL CA C 66.942 0.000 1 332 99 99 VAL CB C 31.624 0.000 1 333 99 99 VAL N N 120.805 0.007 1 334 100 100 TYR H H 8.727 0.002 1 335 100 100 TYR CA C 60.593 0.000 1 336 100 100 TYR CB C 37.390 0.000 1 337 100 100 TYR N N 118.294 0.006 1 338 101 101 GLU H H 8.141 0.001 1 339 101 101 GLU CA C 59.799 0.000 1 340 101 101 GLU CB C 29.913 0.000 1 341 101 101 GLU N N 116.871 0.009 1 342 102 102 GLN H H 7.783 0.003 1 343 102 102 GLN CA C 58.538 0.000 1 344 102 102 GLN CB C 30.197 0.000 1 345 102 102 GLN N N 115.368 0.017 1 346 103 103 PHE H H 7.816 0.003 1 347 103 103 PHE CA C 60.423 0.000 1 348 103 103 PHE CB C 42.050 0.000 1 349 103 103 PHE N N 112.582 0.008 1 350 104 104 LEU H H 8.268 0.002 1 351 104 104 LEU CA C 60.694 0.000 1 352 104 104 LEU CB C 38.679 0.000 1 353 104 104 LEU N N 123.587 0.015 1 354 105 105 PRO CA C 65.722 0.000 1 355 105 105 PRO CB C 31.526 0.000 1 356 106 106 LYS H H 7.467 0.003 1 357 106 106 LYS CA C 55.124 0.000 1 358 106 106 LYS CB C 34.565 0.000 1 359 106 106 LYS N N 112.596 0.009 1 360 107 107 ALA H H 7.985 0.003 1 361 107 107 ALA CA C 52.592 0.000 1 362 107 107 ALA CB C 21.094 0.000 1 363 107 107 ALA N N 122.736 0.004 1 364 108 108 GLN H H 9.218 0.002 1 365 108 108 GLN CA C 56.004 0.000 1 366 108 108 GLN CB C 32.024 0.000 1 367 108 108 GLN N N 118.067 0.003 1 368 109 109 LYS H H 7.735 0.002 1 369 109 109 LYS CA C 56.341 0.000 1 370 109 109 LYS CB C 36.871 0.000 1 371 109 109 LYS N N 120.408 0.000 1 372 110 110 LEU H H 8.989 0.003 1 373 110 110 LEU CA C 53.082 0.000 1 374 110 110 LEU CB C 44.715 0.000 1 375 110 110 LEU N N 122.197 0.006 1 376 111 111 TYR H H 9.425 0.003 1 377 111 111 TYR CA C 56.057 0.000 1 378 111 111 TYR CB C 38.733 0.000 1 379 111 111 TYR N N 122.106 0.013 1 380 112 112 LEU H H 9.613 0.001 1 381 112 112 LEU CA C 52.928 0.000 1 382 112 112 LEU CB C 44.715 0.000 1 383 112 112 LEU N N 123.497 0.009 1 384 113 113 THR H H 8.045 0.003 1 385 113 113 THR CA C 60.607 0.000 1 386 113 113 THR CB C 69.756 0.000 1 387 113 113 THR N N 117.869 0.084 1 388 114 114 HIS H H 9.156 0.002 1 389 114 114 HIS CA C 54.534 0.000 1 390 114 114 HIS CB C 29.712 0.000 1 391 114 114 HIS N N 126.276 0.004 1 392 115 115 ILE H H 9.148 0.003 1 393 115 115 ILE CA C 61.483 0.000 1 394 115 115 ILE CB C 39.341 0.000 1 395 115 115 ILE N N 128.138 0.007 1 396 116 116 ASP H H 8.163 0.003 1 397 116 116 ASP CA C 53.948 0.000 1 398 116 116 ASP CB C 38.997 0.000 1 399 116 116 ASP N N 129.574 0.010 1 400 117 117 ALA H H 8.069 0.002 1 401 117 117 ALA CA C 51.229 0.000 1 402 117 117 ALA CB C 21.815 0.000 1 403 117 117 ALA N N 124.984 0.013 1 404 118 118 GLU H H 8.462 0.002 1 405 118 118 GLU CA C 55.864 0.016 1 406 118 118 GLU CB C 30.005 0.000 1 407 118 118 GLU N N 122.570 0.053 1 408 119 119 VAL H H 8.477 0.001 1 409 119 119 VAL CA C 60.023 0.000 1 410 119 119 VAL CB C 35.404 0.000 1 411 119 119 VAL N N 122.194 0.009 1 412 120 120 GLU H H 8.403 0.001 1 413 120 120 GLU CA C 56.042 0.000 1 414 120 120 GLU CB C 29.899 0.000 1 415 120 120 GLU N N 124.921 0.004 1 416 121 121 GLY H H 7.990 0.002 1 417 121 121 GLY CA C 45.453 0.000 1 418 121 121 GLY N N 110.250 0.005 1 419 122 122 ASP H H 8.158 0.002 1 420 122 122 ASP CA C 53.921 0.000 1 421 122 122 ASP CB C 42.243 0.000 1 422 122 122 ASP N N 117.496 0.007 1 423 123 123 THR H H 8.029 0.002 1 424 123 123 THR CA C 62.081 0.000 1 425 123 123 THR CB C 70.080 0.000 1 426 123 123 THR N N 115.597 0.004 1 427 124 124 HIS H H 8.788 0.004 1 428 124 124 HIS CA C 54.157 0.000 1 429 124 124 HIS CB C 31.683 0.000 1 430 124 124 HIS N N 121.897 0.005 1 431 125 125 PHE H H 8.973 0.003 1 432 125 125 PHE CA C 57.667 0.000 1 433 125 125 PHE CB C 40.638 0.000 1 434 125 125 PHE N N 125.017 0.007 1 435 126 126 PRO CA C 62.769 0.000 1 436 126 126 PRO CB C 31.947 0.000 1 437 127 127 ASP H H 7.909 0.001 1 438 127 127 ASP CA C 55.093 0.000 1 439 127 127 ASP CB C 41.058 0.000 1 440 127 127 ASP N N 117.975 0.026 1 441 128 128 TYR H H 7.172 0.000 1 442 128 128 TYR CA C 55.013 0.000 1 443 128 128 TYR CB C 39.034 0.000 1 444 128 128 TYR N N 118.123 0.003 1 445 129 129 GLU H H 8.876 0.003 1 446 129 129 GLU CA C 53.466 0.000 1 447 129 129 GLU CB C 29.390 0.000 1 448 129 129 GLU N N 123.992 0.016 1 449 130 130 PRO CA C 65.818 0.000 1 450 130 130 PRO CB C 32.216 0.000 1 451 131 131 ASP H H 8.706 0.003 1 452 131 131 ASP CA C 56.195 0.000 1 453 131 131 ASP CB C 40.036 0.000 1 454 131 131 ASP N N 114.430 0.042 1 455 132 132 ASP H H 8.007 0.001 1 456 132 132 ASP CA C 54.851 0.000 1 457 132 132 ASP CB C 42.248 0.000 1 458 132 132 ASP N N 117.533 0.008 1 459 133 133 TRP H H 7.611 0.003 1 460 133 133 TRP CA C 56.320 0.000 1 461 133 133 TRP CB C 33.537 0.000 1 462 133 133 TRP N N 119.504 0.009 1 463 134 134 GLU H H 9.399 0.002 1 464 134 134 GLU CA C 54.339 0.000 1 465 134 134 GLU CB C 32.743 0.000 1 466 134 134 GLU N N 122.992 0.005 1 467 135 135 SER H H 8.957 0.004 1 468 135 135 SER CA C 58.985 0.000 1 469 135 135 SER CB C 62.220 0.000 1 470 135 135 SER N N 121.463 0.046 1 471 136 136 VAL H H 8.923 0.000 1 472 136 136 VAL CA C 61.258 0.017 1 473 136 136 VAL CB C 32.635 0.000 1 474 136 136 VAL N N 121.878 0.000 1 475 137 137 PHE H H 7.835 0.002 1 476 137 137 PHE CA C 58.511 0.000 1 477 137 137 PHE CB C 43.032 0.000 1 478 137 137 PHE N N 123.516 0.007 1 479 138 138 SER H H 7.488 0.002 1 480 138 138 SER CA C 57.086 0.000 1 481 138 138 SER CB C 64.804 0.000 1 482 138 138 SER N N 119.895 0.006 1 483 139 139 GLU H H 8.613 0.002 1 484 139 139 GLU CA C 56.589 0.000 1 485 139 139 GLU CB C 35.035 0.000 1 486 139 139 GLU N N 125.667 0.007 1 487 140 140 PHE H H 8.548 0.002 1 488 140 140 PHE CA C 58.729 0.000 1 489 140 140 PHE CB C 40.632 0.000 1 490 140 140 PHE N N 128.994 0.001 1 491 141 141 HIS H H 7.940 0.002 1 492 141 141 HIS CA C 54.187 0.000 1 493 141 141 HIS CB C 31.290 0.000 1 494 141 141 HIS N N 123.194 0.024 1 495 142 142 ASP H H 7.901 0.002 1 496 142 142 ASP CA C 53.389 0.000 1 497 142 142 ASP CB C 42.617 0.000 1 498 142 142 ASP N N 120.492 0.012 1 499 143 143 ALA H H 8.018 0.005 1 500 143 143 ALA CA C 53.102 0.000 1 501 143 143 ALA CB C 18.203 0.000 1 502 143 143 ALA N N 122.784 0.023 1 503 144 144 ASP H H 8.999 0.001 1 504 144 144 ASP CA C 53.295 0.000 1 505 144 144 ASP CB C 41.342 0.000 1 506 144 144 ASP N N 121.062 0.004 1 507 145 145 ALA H H 8.039 0.000 1 508 145 145 ALA CA C 54.779 0.000 1 509 145 145 ALA CB C 18.522 0.000 1 510 145 145 ALA N N 117.592 0.000 1 511 146 146 GLN H H 8.045 0.001 1 512 146 146 GLN CA C 56.902 0.000 1 513 146 146 GLN CB C 31.119 0.000 1 514 146 146 GLN N N 113.399 0.004 1 515 147 147 ASN H H 8.229 0.004 1 516 147 147 ASN CA C 52.981 0.013 1 517 147 147 ASN CB C 41.241 0.000 1 518 147 147 ASN N N 119.332 0.132 1 519 148 148 SER H H 8.720 0.006 1 520 148 148 SER CA C 62.433 0.000 1 521 148 148 SER CB C 64.408 0.000 1 522 148 148 SER N N 117.525 0.011 1 523 149 149 HIS H H 7.139 0.001 1 524 149 149 HIS CA C 55.841 0.000 1 525 149 149 HIS CB C 35.747 0.000 1 526 149 149 HIS N N 119.389 0.015 1 527 150 150 SER H H 8.489 0.003 1 528 150 150 SER CA C 58.712 0.000 1 529 150 150 SER CB C 64.426 0.000 1 530 150 150 SER N N 112.875 0.008 1 531 151 151 TYR H H 7.608 0.001 1 532 151 151 TYR CA C 54.885 0.000 1 533 151 151 TYR CB C 39.164 0.000 1 534 151 151 TYR N N 115.004 0.016 1 535 152 152 CYS H H 8.223 0.001 1 536 152 152 CYS CA C 55.088 0.000 1 537 152 152 CYS CB C 30.080 0.000 1 538 152 152 CYS N N 118.608 0.005 1 539 153 153 PHE H H 8.356 0.002 1 540 153 153 PHE CA C 55.416 0.000 1 541 153 153 PHE CB C 40.526 0.000 1 542 153 153 PHE N N 128.198 0.007 1 543 154 154 GLU H H 9.666 0.001 1 544 154 154 GLU CA C 54.999 0.000 1 545 154 154 GLU CB C 34.608 0.000 1 546 154 154 GLU N N 123.999 0.011 1 547 155 155 ILE H H 8.650 0.002 1 548 155 155 ILE CA C 60.266 0.000 1 549 155 155 ILE CB C 40.644 0.000 1 550 155 155 ILE N N 124.105 0.010 1 551 156 156 LEU H H 9.156 0.003 1 552 156 156 LEU CA C 53.776 0.000 1 553 156 156 LEU CB C 45.891 0.000 1 554 156 156 LEU N N 126.201 0.065 1 555 157 157 GLU H H 9.256 0.001 1 556 157 157 GLU CA C 54.742 0.000 1 557 157 157 GLU CB C 33.758 0.000 1 558 157 157 GLU N N 119.984 0.008 1 559 158 158 ARG H H 8.067 0.003 1 560 158 158 ARG CA C 57.122 0.000 1 561 158 158 ARG CB C 30.483 0.000 1 562 158 158 ARG N N 127.096 0.004 1 563 159 159 ARG H H 7.960 0.001 1 564 159 159 ARG CA C 58.522 0.000 1 565 159 159 ARG CB C 30.964 0.000 1 566 159 159 ARG N N 131.655 0.021 1 stop_ save_