data_26585 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N chemical shift assignments for the binary L28F ecDHFR:NADPH complex ; _BMRB_accession_number 26585 _BMRB_flat_file_name bmr26585.str _Entry_type original _Submission_date 2015-06-02 _Accession_date 2015-06-02 _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 Wright Peter E. . 2 Dyson Jane H. . 3 Stanfield Robyn L. . 4 Fenwick Bryn R. . 5 Oyen David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 145 "13C chemical shifts" 238 "15N chemical shifts" 145 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-06-27 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26583 'Backbone 1H, 13C and 15N chemical shift assignments for the ternary L28F ecDHFR:TETRAHYDROFOLATE:NADP+ complex' 26584 'Backbone 1H, 13C and 15N chemical shift assignments for the ternary L28F ecDHFR:FOLATE:NADP+ complex' stop_ _Original_release_date 2015-06-04 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Defining the Structural Basis for Allosteric Product Release from E. coli Dihydrofolate Reductase Using NMR Relaxation Dispersion ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28737940 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oyen David . . 2 Fenwick 'R Bryn' B. . 3 Aoto Phillip C. . 4 Stanfield Robyn L. . 5 Wilson Ian A. . 6 Dyson 'H Jane' J. . 7 Wright Peter E. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 139 _Journal_issue 32 _Journal_ISSN 1520-5126 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11233 _Page_last 11240 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'dihydrofolate reductase mutation (L28F)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'dihydrofolate reductase mutation (L28F)' $dihydrofolate_reductase 'DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' $entity_NDP stop_ _System_molecular_weight 18028.2808 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_dihydrofolate_reductase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common dihydrofolate_reductase _Molecular_mass 18028.2808 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 159 _Mol_residue_sequence ; MISLIAALAVDRVIGMENAM PWNLPADFAWFKRNTLNKPV IMGRHTWESIGRPLPGRKNI ILSSQPGTDDRVTWVKSVDE AIAACGDVPEIMVIGGGRVY EQFLPKAQKLYLTHIDAEVE GDTHFPDYEPDDWESVFSEF HDADAQNSHSYCFEILERR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 SER 4 LEU 5 ILE 6 ALA 7 ALA 8 LEU 9 ALA 10 VAL 11 ASP 12 ARG 13 VAL 14 ILE 15 GLY 16 MET 17 GLU 18 ASN 19 ALA 20 MET 21 PRO 22 TRP 23 ASN 24 LEU 25 PRO 26 ALA 27 ASP 28 PHE 29 ALA 30 TRP 31 PHE 32 LYS 33 ARG 34 ASN 35 THR 36 LEU 37 ASN 38 LYS 39 PRO 40 VAL 41 ILE 42 MET 43 GLY 44 ARG 45 HIS 46 THR 47 TRP 48 GLU 49 SER 50 ILE 51 GLY 52 ARG 53 PRO 54 LEU 55 PRO 56 GLY 57 ARG 58 LYS 59 ASN 60 ILE 61 ILE 62 LEU 63 SER 64 SER 65 GLN 66 PRO 67 GLY 68 THR 69 ASP 70 ASP 71 ARG 72 VAL 73 THR 74 TRP 75 VAL 76 LYS 77 SER 78 VAL 79 ASP 80 GLU 81 ALA 82 ILE 83 ALA 84 ALA 85 CYS 86 GLY 87 ASP 88 VAL 89 PRO 90 GLU 91 ILE 92 MET 93 VAL 94 ILE 95 GLY 96 GLY 97 GLY 98 ARG 99 VAL 100 TYR 101 GLU 102 GLN 103 PHE 104 LEU 105 PRO 106 LYS 107 ALA 108 GLN 109 LYS 110 LEU 111 TYR 112 LEU 113 THR 114 HIS 115 ILE 116 ASP 117 ALA 118 GLU 119 VAL 120 GLU 121 GLY 122 ASP 123 THR 124 HIS 125 PHE 126 PRO 127 ASP 128 TYR 129 GLU 130 PRO 131 ASP 132 ASP 133 TRP 134 GLU 135 SER 136 VAL 137 PHE 138 SER 139 GLU 140 PHE 141 HIS 142 ASP 143 ALA 144 ASP 145 ALA 146 GLN 147 ASN 148 SER 149 HIS 150 SER 151 TYR 152 CYS 153 PHE 154 GLU 155 ILE 156 LEU 157 GLU 158 ARG 159 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_NDP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _BMRB_code NDP _PDB_code NDP _Molecular_mass 745.421 _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 PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5B O5B O . 0 . ? C5B C5B C . 0 . ? C4B C4B C . 0 . ? O4B O4B O . 0 . ? C3B C3B C . 0 . ? O3B O3B O . 0 . ? C2B C2B C . 0 . ? O2B O2B O . 0 . ? C1B C1B C . 0 . ? N9A N9A N . 0 . ? C8A C8A C . 0 . ? N7A N7A N . 0 . ? C5A C5A C . 0 . ? C6A C6A C . 0 . ? N6A N6A N . 0 . ? N1A N1A N . 0 . ? C2A C2A C . 0 . ? N3A N3A N . 0 . ? C4A C4A C . 0 . ? O3 O3 O . 0 . ? PN PN P . 0 . ? O1N O1N O . 0 . ? O2N O2N O . 0 . ? O5D O5D O . 0 . ? C5D C5D C . 0 . ? C4D C4D C . 0 . ? O4D O4D O . 0 . ? C3D C3D C . 0 . ? O3D O3D O . 0 . ? C2D C2D C . 0 . ? O2D O2D O . 0 . ? C1D C1D C . 0 . ? N1N N1N N . 0 . ? C2N C2N C . 0 . ? C3N C3N C . 0 . ? C7N C7N C . 0 . ? O7N O7N O . 0 . ? N7N N7N N . 0 . ? C4N C4N C . 0 . ? C5N C5N C . 0 . ? C6N C6N C . 0 . ? P2B P2B P . 0 . ? O1X O1X O . 0 . ? O2X O2X O . 0 . ? O3X O3X O . 0 . ? HOA2 HOA2 H . 0 . ? H51A H51A H . 0 . ? H52A H52A H . 0 . ? H4B H4B H . 0 . ? H3B H3B H . 0 . ? HO3A HO3A H . 0 . ? H2B H2B H . 0 . ? H1B H1B H . 0 . ? H8A H8A H . 0 . ? H61A H61A H . 0 . ? H62A H62A H . 0 . ? H2A H2A H . 0 . ? H21N H21N H . 0 . ? H51N H51N H . 0 . ? H52N H52N H . 0 . ? H4D H4D H . 0 . ? H3D H3D H . 0 . ? HO3N HO3N H . 0 . ? H2D H2D H . 0 . ? HO2N HO2N H . 0 . ? H1D H1D H . 0 . ? H2N H2N H . 0 . ? H71N H71N H . 0 . ? H72N H72N H . 0 . ? H41N H41N H . 0 . ? H42N H42N H . 0 . ? H5N H5N H . 0 . ? H6N H6N H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5B ? ? SING PA O3 ? ? SING O2A HOA2 ? ? SING O5B C5B ? ? SING C5B C4B ? ? SING C5B H51A ? ? SING C5B H52A ? ? SING C4B O4B ? ? SING C4B C3B ? ? SING C4B H4B ? ? SING O4B C1B ? ? SING C3B O3B ? ? SING C3B C2B ? ? SING C3B H3B ? ? SING O3B HO3A ? ? SING C2B O2B ? ? SING C2B C1B ? ? SING C2B H2B ? ? SING O2B P2B ? ? SING C1B N9A ? ? SING C1B H1B ? ? SING N9A C8A ? ? SING N9A C4A ? ? DOUB C8A N7A ? ? SING C8A H8A ? ? SING N7A C5A ? ? SING C5A C6A ? ? DOUB C5A C4A ? ? SING C6A N6A ? ? DOUB C6A N1A ? ? SING N6A H61A ? ? SING N6A H62A ? ? SING N1A C2A ? ? DOUB C2A N3A ? ? SING C2A H2A ? ? SING N3A C4A ? ? SING O3 PN ? ? DOUB PN O1N ? ? SING PN O2N ? ? SING PN O5D ? ? SING O2N H21N ? ? SING O5D C5D ? ? SING C5D C4D ? ? SING C5D H51N ? ? SING C5D H52N ? ? SING C4D O4D ? ? SING C4D C3D ? ? SING C4D H4D ? ? SING O4D C1D ? ? SING C3D O3D ? ? SING C3D C2D ? ? SING C3D H3D ? ? SING O3D HO3N ? ? SING C2D O2D ? ? SING C2D C1D ? ? SING C2D H2D ? ? SING O2D HO2N ? ? SING C1D N1N ? ? SING C1D H1D ? ? SING N1N C2N ? ? SING N1N C6N ? ? DOUB C2N C3N ? ? SING C2N H2N ? ? SING C3N C7N ? ? SING C3N C4N ? ? DOUB C7N O7N ? ? SING C7N N7N ? ? SING N7N H71N ? ? SING N7N H72N ? ? SING C4N C5N ? ? SING C4N H41N ? ? SING C4N H42N ? ? DOUB C5N C6N ? ? SING C5N H5N ? ? SING C6N H6N ? ? DOUB P2B O1X ? ? SING P2B O2X ? ? SING P2B O3X ? ? SING O2X HOP2 ? ? SING O3X HOP3 ? ? 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 _Variant $dihydrofolate_reductase 'E. coli' 562 Bacteria . Escherichia coli 'L28F mutant' 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 $dihydrofolate_reductase 'recombinant technology' . Escherichia coli . pET22b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; Samples contain 1mM 15N,13C-labeled L28F ecDHFR, 10mM NADPH, 5mM ascorbic acid, 10mM glucose-6-phosphate, 20 units/ml Leuconostoc mesenteroides glucose-6-phosphate dehydrogenase, 1mM dithiothreitol, 25mM KCl, 70mM KPi at pH 7.6. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $dihydrofolate_reductase 1 mM '[U-100% 13C; U-100% 15N]' $entity_NDP 10 mM 'natural abundance' 'ascorbic acid' 5 mM 'natural abundance' dithiothreitol 1 mM 'natural abundance' KCl 25 mM 'natural abundance' KPi 70 mM 'natural abundance' glucose-6-phosphate 10 mM 'natural abundance' 'Leuconostoc mesenteroides glucose-6-phosphate dehydrogenase' 20 units/ml 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' processing stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.6 . pH pressure 1 . atm temperature 283 . 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 . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '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 'dihydrofolate reductase mutation (L28F)' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ILE H H 9.239 0.000 1 2 2 2 ILE CA C 61.207 0.023 1 3 2 2 ILE CB C 39.237 0.022 1 4 2 2 ILE N N 124.194 0.011 1 5 3 3 SER H H 9.211 0.001 1 6 3 3 SER CA C 56.264 0.053 1 7 3 3 SER CB C 65.562 0.010 1 8 3 3 SER N N 125.703 0.007 1 9 4 4 LEU H H 8.301 0.000 1 10 4 4 LEU CA C 53.860 0.018 1 11 4 4 LEU CB C 43.422 0.012 1 12 4 4 LEU N N 121.561 0.006 1 13 5 5 ILE H H 8.286 0.000 1 14 5 5 ILE CA C 57.626 0.176 1 15 5 5 ILE N N 118.960 0.008 1 16 6 6 ALA H H 8.493 0.001 1 17 6 6 ALA CA C 52.190 0.048 1 18 6 6 ALA CB C 26.457 0.035 1 19 6 6 ALA N N 128.551 0.001 1 20 7 7 ALA H H 10.234 0.000 1 21 7 7 ALA CA C 50.973 0.003 1 22 7 7 ALA CB C 20.853 0.037 1 23 7 7 ALA N N 127.849 0.017 1 24 8 8 LEU H H 8.955 0.000 1 25 8 8 LEU CA C 53.947 0.002 1 26 8 8 LEU CB C 45.899 0.021 1 27 8 8 LEU N N 122.730 0.012 1 28 9 9 ALA H H 8.413 0.000 1 29 9 9 ALA CA C 49.770 0.021 1 30 9 9 ALA CB C 19.334 0.034 1 31 9 9 ALA N N 126.091 0.004 1 32 10 10 VAL H H 7.458 0.001 1 33 10 10 VAL CA C 65.075 0.028 1 34 10 10 VAL CB C 31.477 0.069 1 35 10 10 VAL N N 118.041 0.011 1 36 11 11 ASP H H 9.064 0.000 1 37 11 11 ASP CA C 56.215 0.010 1 38 11 11 ASP CB C 38.645 0.031 1 39 11 11 ASP N N 122.443 0.042 1 40 12 12 ARG H H 8.337 0.002 1 41 12 12 ARG CA C 57.408 0.001 1 42 12 12 ARG CB C 27.482 0.012 1 43 12 12 ARG N N 107.487 0.000 1 44 13 13 VAL H H 6.923 0.002 1 45 13 13 VAL N N 120.404 0.002 1 46 15 15 GLY H H 7.164 0.000 1 47 15 15 GLY CA C 45.117 0.043 1 48 15 15 GLY N N 105.312 0.011 1 49 16 16 MET H H 8.580 0.000 1 50 16 16 MET N N 119.361 0.008 1 51 18 18 ASN H H 9.582 0.001 1 52 18 18 ASN CA C 54.171 0.027 1 53 18 18 ASN CB C 38.789 0.088 1 54 18 18 ASN N N 114.519 0.004 1 55 19 19 ALA H H 7.418 0.003 1 56 19 19 ALA CA C 50.355 0.021 1 57 19 19 ALA CB C 21.991 0.040 1 58 19 19 ALA N N 119.878 0.004 1 59 20 20 MET H H 8.358 0.001 1 60 20 20 MET N N 120.665 0.008 1 61 22 22 TRP H H 7.070 0.001 1 62 22 22 TRP CA C 56.801 0.034 1 63 22 22 TRP CB C 28.733 0.035 1 64 22 22 TRP N N 115.869 0.007 1 65 23 23 ASN H H 8.804 0.004 1 66 23 23 ASN CA C 53.250 0.034 1 67 23 23 ASN CB C 39.973 0.148 1 68 23 23 ASN N N 117.046 0.028 1 69 24 24 LEU H H 8.985 0.000 1 70 24 24 LEU N N 126.242 0.002 1 71 26 26 ALA H H 9.198 0.012 1 72 26 26 ALA CA C 55.025 0.029 1 73 26 26 ALA CB C 19.249 0.084 1 74 26 26 ALA N N 121.356 0.008 1 75 27 27 ASP H H 7.649 0.001 1 76 27 27 ASP CA C 56.823 0.000 1 77 27 27 ASP CB C 43.348 0.002 1 78 27 27 ASP N N 116.431 0.035 1 79 28 28 PHE H H 7.517 0.001 1 80 28 28 PHE CA C 59.789 0.025 1 81 28 28 PHE CB C 37.510 0.014 1 82 28 28 PHE N N 118.234 0.008 1 83 29 29 ALA H H 7.768 0.000 1 84 29 29 ALA CA C 55.094 0.006 1 85 29 29 ALA CB C 18.153 0.010 1 86 29 29 ALA N N 120.405 0.003 1 87 30 30 TRP H H 6.954 0.000 1 88 30 30 TRP N N 122.318 0.008 1 89 31 31 PHE H H 9.066 0.004 1 90 31 31 PHE CA C 61.498 0.018 1 91 31 31 PHE CB C 38.696 0.031 1 92 31 31 PHE N N 122.453 0.012 1 93 32 32 LYS H H 8.404 0.000 1 94 32 32 LYS CA C 60.361 0.001 1 95 32 32 LYS CB C 32.198 0.001 1 96 32 32 LYS N N 121.539 0.005 1 97 33 33 ARG H H 7.642 0.001 1 98 33 33 ARG CA C 58.637 0.002 1 99 33 33 ARG CB C 29.365 0.000 1 100 33 33 ARG N N 116.344 0.008 1 101 34 34 ASN H H 6.843 0.002 1 102 34 34 ASN CA C 54.344 0.077 1 103 34 34 ASN CB C 38.949 0.025 1 104 34 34 ASN N N 111.279 0.008 1 105 35 35 THR H H 6.935 0.002 1 106 35 35 THR CA C 61.565 0.077 1 107 35 35 THR CB C 70.277 0.007 1 108 35 35 THR N N 106.546 0.003 1 109 36 36 LEU H H 7.038 0.003 1 110 36 36 LEU CA C 56.878 0.018 1 111 36 36 LEU CB C 41.843 0.134 1 112 36 36 LEU N N 124.494 0.017 1 113 37 37 ASN H H 8.216 0.002 1 114 37 37 ASN CB C 37.281 0.051 1 115 37 37 ASN N N 115.926 0.007 1 116 38 38 LYS H H 7.510 0.005 1 117 38 38 LYS N N 119.688 0.050 1 118 40 40 VAL H H 8.343 0.002 1 119 40 40 VAL CA C 56.357 0.084 1 120 40 40 VAL CB C 34.055 0.085 1 121 40 40 VAL N N 111.583 0.004 1 122 41 41 ILE H H 8.302 0.000 1 123 41 41 ILE CA C 59.313 0.038 1 124 41 41 ILE CB C 40.551 0.056 1 125 41 41 ILE N N 121.390 0.000 1 126 42 42 MET H H 8.856 0.002 1 127 42 42 MET CA C 52.165 0.034 1 128 42 42 MET CB C 39.849 0.035 1 129 42 42 MET N N 123.450 0.005 1 130 43 43 GLY H H 8.864 0.001 1 131 43 43 GLY CA C 44.397 0.013 1 132 43 43 GLY N N 105.472 0.004 1 133 44 44 ARG H H 7.455 0.001 1 134 44 44 ARG CA C 60.922 0.002 1 135 44 44 ARG CB C 29.855 0.016 1 136 44 44 ARG N N 118.671 0.012 1 137 45 45 HIS H H 7.246 0.001 1 138 45 45 HIS CA C 58.074 0.058 1 139 45 45 HIS CB C 26.903 0.028 1 140 45 45 HIS N N 113.691 0.014 1 141 46 46 THR H H 7.896 0.000 1 142 46 46 THR CB C 67.940 0.054 1 143 46 46 THR N N 121.122 0.015 1 144 47 47 TRP H H 8.147 0.002 1 145 47 47 TRP CA C 59.781 0.005 1 146 47 47 TRP CB C 29.915 0.007 1 147 47 47 TRP N N 123.309 0.012 1 148 48 48 GLU H H 8.040 0.000 1 149 48 48 GLU CA C 59.093 0.037 1 150 48 48 GLU CB C 28.597 0.068 1 151 48 48 GLU N N 117.821 0.003 1 152 49 49 SER H H 7.706 0.001 1 153 49 49 SER CA C 60.611 0.116 1 154 49 49 SER CB C 63.472 0.085 1 155 49 49 SER N N 114.323 0.002 1 156 50 50 ILE H H 7.802 0.002 1 157 50 50 ILE CA C 64.455 0.004 1 158 50 50 ILE CB C 38.693 0.037 1 159 50 50 ILE N N 120.076 0.006 1 160 51 51 GLY H H 7.538 0.002 1 161 51 51 GLY CA C 46.243 0.016 1 162 51 51 GLY N N 106.511 0.001 1 163 52 52 ARG H H 6.711 0.001 1 164 52 52 ARG N N 116.844 0.000 1 165 54 54 LEU H H 9.706 0.001 1 166 54 54 LEU N N 126.510 0.003 1 167 57 57 ARG H H 7.014 0.002 1 168 57 57 ARG CA C 54.053 0.101 1 169 57 57 ARG CB C 35.189 0.027 1 170 57 57 ARG N N 116.967 0.003 1 171 58 58 LYS H H 7.887 0.000 1 172 58 58 LYS CA C 56.703 0.088 1 173 58 58 LYS CB C 32.225 0.003 1 174 58 58 LYS N N 123.758 0.016 1 175 59 59 ASN H H 8.871 0.001 1 176 59 59 ASN CA C 52.912 0.026 1 177 59 59 ASN CB C 41.066 0.052 1 178 59 59 ASN N N 125.304 0.001 1 179 60 60 ILE H H 8.697 0.000 1 180 60 60 ILE CA C 59.699 0.020 1 181 60 60 ILE CB C 39.001 0.140 1 182 60 60 ILE N N 126.133 0.015 1 183 61 61 ILE H H 8.702 0.000 1 184 61 61 ILE CA C 57.541 0.123 1 185 61 61 ILE CB C 36.918 0.006 1 186 61 61 ILE N N 127.214 0.005 1 187 62 62 LEU H H 8.053 0.001 1 188 62 62 LEU CA C 53.897 0.034 1 189 62 62 LEU CB C 42.780 0.035 1 190 62 62 LEU N N 125.558 0.002 1 191 63 63 SER H H 8.504 0.001 1 192 63 63 SER CA C 58.958 0.113 1 193 63 63 SER CB C 64.499 0.034 1 194 63 63 SER N N 114.842 0.009 1 195 64 64 SER H H 10.030 0.001 1 196 64 64 SER CA C 60.547 0.164 1 197 64 64 SER CB C 63.894 0.066 1 198 64 64 SER N N 122.738 0.002 1 199 65 65 GLN H H 8.460 0.001 1 200 65 65 GLN N N 123.049 0.001 1 201 67 67 GLY H H 7.900 0.001 1 202 67 67 GLY CA C 42.540 0.122 1 203 67 67 GLY N N 109.389 0.004 1 204 68 68 THR H H 5.633 0.001 1 205 68 68 THR CA C 60.061 0.164 1 206 68 68 THR CB C 69.097 0.037 1 207 68 68 THR N N 105.975 0.003 1 208 69 69 ASP H H 7.248 0.001 1 209 69 69 ASP CA C 55.169 0.041 1 210 69 69 ASP CB C 44.177 0.079 1 211 69 69 ASP N N 120.179 0.006 1 212 70 70 ASP H H 8.838 0.000 1 213 70 70 ASP CB C 40.228 0.110 1 214 70 70 ASP N N 126.976 0.005 1 215 71 71 ARG H H 8.790 0.000 1 216 71 71 ARG CA C 57.381 0.034 1 217 71 71 ARG CB C 31.725 0.052 1 218 71 71 ARG N N 118.235 0.003 1 219 72 72 VAL H H 7.107 0.001 1 220 72 72 VAL CA C 58.081 0.090 1 221 72 72 VAL CB C 33.340 0.011 1 222 72 72 VAL N N 108.328 0.006 1 223 73 73 THR H H 7.918 0.001 1 224 73 73 THR CA C 62.789 0.007 1 225 73 73 THR CB C 70.358 0.037 1 226 73 73 THR N N 117.339 0.003 1 227 74 74 TRP H H 8.715 0.001 1 228 74 74 TRP CA C 56.241 0.060 1 229 74 74 TRP CB C 28.775 0.053 1 230 74 74 TRP N N 128.898 0.015 1 231 75 75 VAL H H 9.014 0.001 1 232 75 75 VAL CA C 58.578 0.011 1 233 75 75 VAL CB C 35.709 0.032 1 234 75 75 VAL N N 116.535 0.005 1 235 76 76 LYS H H 8.103 0.001 1 236 76 76 LYS CA C 55.544 0.031 1 237 76 76 LYS CB C 34.068 0.044 1 238 76 76 LYS N N 115.673 0.008 1 239 77 77 SER H H 7.039 0.003 1 240 77 77 SER CA C 56.824 0.004 1 241 77 77 SER CB C 66.190 0.004 1 242 77 77 SER N N 108.704 0.007 1 243 78 78 VAL H H 8.792 0.000 1 244 78 78 VAL CA C 67.234 0.087 1 245 78 78 VAL CB C 31.564 0.022 1 246 78 78 VAL N N 122.789 0.000 1 247 79 79 ASP H H 8.436 0.003 1 248 79 79 ASP CA C 57.830 0.032 1 249 79 79 ASP CB C 39.727 0.057 1 250 79 79 ASP N N 118.224 0.004 1 251 80 80 GLU H H 7.840 0.000 1 252 80 80 GLU CA C 59.157 0.066 1 253 80 80 GLU CB C 30.677 0.059 1 254 80 80 GLU N N 120.702 0.019 1 255 81 81 ALA H H 8.078 0.000 1 256 81 81 ALA CA C 55.622 0.005 1 257 81 81 ALA CB C 17.975 0.002 1 258 81 81 ALA N N 122.958 0.007 1 259 82 82 ILE H H 7.865 0.000 1 260 82 82 ILE CA C 65.567 0.028 1 261 82 82 ILE CB C 38.525 0.077 1 262 82 82 ILE N N 116.117 0.002 1 263 83 83 ALA H H 8.001 0.001 1 264 83 83 ALA CA C 55.074 0.048 1 265 83 83 ALA CB C 17.576 0.012 1 266 83 83 ALA N N 123.851 0.015 1 267 84 84 ALA H H 7.909 0.002 1 268 84 84 ALA CA C 53.882 0.005 1 269 84 84 ALA CB C 18.099 0.018 1 270 84 84 ALA N N 119.421 0.004 1 271 85 85 CYS H H 7.222 0.000 1 272 85 85 CYS CA C 62.076 0.014 1 273 85 85 CYS CB C 27.608 0.021 1 274 85 85 CYS N N 114.341 0.000 1 275 86 86 GLY H H 7.109 0.001 1 276 86 86 GLY CA C 45.011 0.040 1 277 86 86 GLY N N 103.115 0.001 1 278 87 87 ASP H H 8.471 0.002 1 279 87 87 ASP CA C 53.402 0.060 1 280 87 87 ASP CB C 39.356 0.049 1 281 87 87 ASP N N 122.155 0.003 1 282 88 88 VAL H H 7.129 0.001 1 283 88 88 VAL N N 114.818 0.008 1 284 90 90 GLU H H 7.545 0.000 1 285 90 90 GLU CA C 55.661 0.006 1 286 90 90 GLU CB C 32.780 0.009 1 287 90 90 GLU N N 116.545 0.001 1 288 91 91 ILE H H 8.671 0.002 1 289 91 91 ILE CA C 60.965 0.020 1 290 91 91 ILE CB C 41.473 0.055 1 291 91 91 ILE N N 130.176 0.009 1 292 92 92 MET H H 7.760 0.001 1 293 92 92 MET CA C 51.542 0.004 1 294 92 92 MET CB C 29.846 0.013 1 295 92 92 MET N N 121.564 0.001 1 296 93 93 VAL H H 9.116 0.000 1 297 93 93 VAL CA C 61.716 0.042 1 298 93 93 VAL CB C 31.077 0.014 1 299 93 93 VAL N N 125.202 0.008 1 300 94 94 ILE H H 8.382 0.001 1 301 94 94 ILE CA C 60.899 0.008 1 302 94 94 ILE CB C 37.592 0.014 1 303 94 94 ILE N N 118.361 0.008 1 304 95 95 GLY H H 5.893 0.000 1 305 95 95 GLY CA C 41.507 0.067 1 306 95 95 GLY N N 102.885 0.012 1 307 96 96 GLY H H 7.525 0.001 1 308 96 96 GLY CA C 46.348 0.024 1 309 96 96 GLY N N 112.532 0.004 1 310 97 97 GLY H H 7.256 0.000 1 311 97 97 GLY CA C 49.368 0.082 1 312 97 97 GLY N N 108.447 0.005 1 313 98 98 ARG H H 9.722 0.001 1 314 98 98 ARG CA C 58.108 0.057 1 315 98 98 ARG CB C 29.460 0.076 1 316 98 98 ARG N N 123.668 0.001 1 317 99 99 VAL H H 7.323 0.002 1 318 99 99 VAL CA C 68.471 0.033 1 319 99 99 VAL CB C 31.281 0.143 1 320 99 99 VAL N N 123.008 0.003 1 321 100 100 TYR H H 9.462 0.001 1 322 100 100 TYR CA C 60.380 0.032 1 323 100 100 TYR CB C 37.704 0.037 1 324 100 100 TYR N N 120.295 0.014 1 325 101 101 GLU H H 8.015 0.001 1 326 101 101 GLU CB C 29.381 0.103 1 327 101 101 GLU N N 115.978 0.004 1 328 102 102 GLN H H 7.115 0.001 1 329 102 102 GLN CA C 57.958 0.003 1 330 102 102 GLN CB C 32.890 0.021 1 331 102 102 GLN N N 114.142 0.004 1 332 103 103 PHE H H 8.006 0.001 1 333 103 103 PHE CA C 60.374 0.041 1 334 103 103 PHE CB C 41.539 0.000 1 335 103 103 PHE N N 113.632 0.006 1 336 104 104 LEU H H 8.370 0.001 1 337 104 104 LEU N N 123.362 0.007 1 338 106 106 LYS H H 7.265 0.001 1 339 106 106 LYS CA C 55.457 0.097 1 340 106 106 LYS CB C 34.496 0.030 1 341 106 106 LYS N N 112.902 0.002 1 342 107 107 ALA H H 7.834 0.000 1 343 107 107 ALA CA C 52.432 0.036 1 344 107 107 ALA CB C 20.962 0.059 1 345 107 107 ALA N N 122.609 0.023 1 346 108 108 GLN H H 9.134 0.001 1 347 108 108 GLN CA C 55.621 0.031 1 348 108 108 GLN CB C 31.323 0.062 1 349 108 108 GLN N N 118.355 0.001 1 350 109 109 LYS H H 7.621 0.001 1 351 109 109 LYS CA C 56.147 0.022 1 352 109 109 LYS CB C 36.831 0.025 1 353 109 109 LYS N N 120.492 0.007 1 354 110 110 LEU H H 8.822 0.002 1 355 110 110 LEU CA C 52.778 0.025 1 356 110 110 LEU CB C 44.392 0.112 1 357 110 110 LEU N N 121.619 0.003 1 358 111 111 TYR H H 9.204 0.001 1 359 111 111 TYR CA C 56.235 0.011 1 360 111 111 TYR CB C 38.450 0.116 1 361 111 111 TYR N N 122.175 0.025 1 362 112 112 LEU H H 9.555 0.002 1 363 112 112 LEU CA C 52.693 0.014 1 364 112 112 LEU CB C 45.102 0.010 1 365 112 112 LEU N N 122.476 0.003 1 366 113 113 THR H H 7.893 0.002 1 367 113 113 THR CA C 60.332 0.014 1 368 113 113 THR CB C 68.565 0.015 1 369 113 113 THR N N 117.821 0.001 1 370 114 114 HIS H H 9.116 0.000 1 371 114 114 HIS CA C 55.093 0.029 1 372 114 114 HIS CB C 31.014 0.023 1 373 114 114 HIS N N 126.180 0.002 1 374 115 115 ILE H H 8.929 0.001 1 375 115 115 ILE CA C 60.877 0.045 1 376 115 115 ILE CB C 39.227 0.040 1 377 115 115 ILE N N 126.817 0.005 1 378 116 116 ASP H H 8.219 0.000 1 379 116 116 ASP CA C 53.638 0.010 1 380 116 116 ASP CB C 38.615 0.002 1 381 116 116 ASP N N 129.972 0.010 1 382 117 117 ALA H H 7.618 0.000 1 383 117 117 ALA CA C 51.212 0.136 1 384 117 117 ALA CB C 20.271 0.101 1 385 117 117 ALA N N 124.266 0.000 1 386 118 118 GLU H H 8.431 0.000 1 387 118 118 GLU CA C 55.391 0.095 1 388 118 118 GLU CB C 29.218 0.027 1 389 118 118 GLU N N 123.466 0.006 1 390 119 119 VAL H H 8.096 0.002 1 391 119 119 VAL CA C 58.605 0.002 1 392 119 119 VAL CB C 35.169 0.026 1 393 119 119 VAL N N 119.642 0.005 1 394 120 120 GLU H H 8.286 0.001 1 395 120 120 GLU CA C 56.265 0.053 1 396 120 120 GLU CB C 29.880 0.047 1 397 120 120 GLU N N 124.126 0.020 1 398 121 121 GLY H H 8.421 0.001 1 399 121 121 GLY CA C 45.687 0.005 1 400 121 121 GLY N N 107.274 0.001 1 401 122 122 ASP H H 8.713 0.001 1 402 122 122 ASP CA C 52.156 0.044 1 403 122 122 ASP CB C 42.184 0.035 1 404 122 122 ASP N N 116.456 0.005 1 405 123 123 THR H H 7.372 0.003 1 406 123 123 THR CA C 62.648 0.013 1 407 123 123 THR CB C 72.649 0.001 1 408 123 123 THR N N 115.588 0.002 1 409 124 124 HIS H H 9.435 0.002 1 410 124 124 HIS CA C 56.259 0.053 1 411 124 124 HIS N N 127.141 0.005 1 412 125 125 PHE H H 9.191 0.001 1 413 125 125 PHE N N 125.123 0.003 1 414 127 127 ASP H H 8.048 0.000 1 415 127 127 ASP CB C 40.338 0.030 1 416 127 127 ASP N N 117.740 0.000 1 417 128 128 TYR H H 7.397 0.001 1 418 128 128 TYR N N 119.870 0.002 1 419 129 129 GLU H H 8.722 0.000 1 420 129 129 GLU N N 123.610 0.004 1 421 131 131 ASP H H 9.015 0.000 1 422 131 131 ASP CA C 56.372 0.044 1 423 131 131 ASP CB C 39.847 0.010 1 424 131 131 ASP N N 114.864 0.002 1 425 132 132 ASP H H 8.092 0.002 1 426 132 132 ASP CB C 41.233 0.001 1 427 132 132 ASP N N 118.032 0.008 1 428 133 133 TRP H H 7.675 0.002 1 429 133 133 TRP CA C 56.270 0.036 1 430 133 133 TRP CB C 33.975 0.040 1 431 133 133 TRP N N 119.916 0.004 1 432 134 134 GLU H H 9.456 0.000 1 433 134 134 GLU CA C 54.132 0.003 1 434 134 134 GLU CB C 32.273 0.003 1 435 134 134 GLU N N 122.968 0.006 1 436 135 135 SER H H 8.981 0.002 1 437 135 135 SER CA C 58.562 0.036 1 438 135 135 SER CB C 62.078 0.024 1 439 135 135 SER N N 121.474 0.001 1 440 136 136 VAL H H 8.892 0.001 1 441 136 136 VAL CA C 61.019 0.091 1 442 136 136 VAL CB C 32.197 0.000 1 443 136 136 VAL N N 121.876 0.008 1 444 137 137 PHE H H 7.762 0.000 1 445 137 137 PHE CA C 58.432 0.085 1 446 137 137 PHE CB C 42.731 0.013 1 447 137 137 PHE N N 123.796 0.049 1 448 138 138 SER H H 7.487 0.001 1 449 138 138 SER CA C 56.819 0.015 1 450 138 138 SER CB C 64.430 0.001 1 451 138 138 SER N N 119.599 0.005 1 452 139 139 GLU H H 8.579 0.002 1 453 139 139 GLU CA C 56.194 0.031 1 454 139 139 GLU CB C 34.805 0.019 1 455 139 139 GLU N N 125.953 0.002 1 456 140 140 PHE H H 8.574 0.002 1 457 140 140 PHE CA C 58.606 0.020 1 458 140 140 PHE CB C 40.414 0.031 1 459 140 140 PHE N N 128.910 0.005 1 460 141 141 HIS H H 8.059 0.000 1 461 141 141 HIS CA C 53.945 0.003 1 462 141 141 HIS CB C 31.621 0.001 1 463 141 141 HIS N N 122.955 0.005 1 464 142 142 ASP H H 8.001 0.001 1 465 142 142 ASP CA C 53.301 0.002 1 466 142 142 ASP CB C 42.172 0.009 1 467 142 142 ASP N N 120.448 0.003 1 468 143 143 ALA H H 8.029 0.001 1 469 143 143 ALA CA C 52.709 0.009 1 470 143 143 ALA CB C 18.716 0.003 1 471 143 143 ALA N N 122.159 0.005 1 472 144 144 ASP H H 8.976 0.000 1 473 144 144 ASP CB C 41.596 0.014 1 474 144 144 ASP N N 121.313 0.001 1 475 145 145 ALA H H 8.095 0.000 1 476 145 145 ALA CA C 54.973 0.022 1 477 145 145 ALA CB C 18.097 0.005 1 478 145 145 ALA N N 117.999 0.002 1 479 146 146 GLN H H 7.797 0.001 1 480 146 146 GLN CA C 56.798 0.001 1 481 146 146 GLN CB C 30.838 0.098 1 482 146 146 GLN N N 113.134 0.001 1 483 147 147 ASN H H 8.063 0.000 1 484 147 147 ASN CA C 52.645 0.065 1 485 147 147 ASN CB C 40.945 0.006 1 486 147 147 ASN N N 119.635 0.007 1 487 148 148 SER H H 8.809 0.002 1 488 148 148 SER CA C 60.877 0.013 1 489 148 148 SER CB C 63.255 0.019 1 490 148 148 SER N N 117.037 0.030 1 491 149 149 HIS H H 6.742 0.003 1 492 149 149 HIS CA C 53.324 0.007 1 493 149 149 HIS CB C 33.910 0.002 1 494 149 149 HIS N N 117.219 0.052 1 495 150 150 SER H H 8.538 0.002 1 496 150 150 SER CA C 58.533 0.022 1 497 150 150 SER CB C 63.864 0.006 1 498 150 150 SER N N 113.993 0.010 1 499 151 151 TYR H H 7.500 0.001 1 500 151 151 TYR CA C 55.046 0.005 1 501 151 151 TYR CB C 39.223 0.007 1 502 151 151 TYR N N 114.676 0.001 1 503 152 152 CYS H H 8.144 0.001 1 504 152 152 CYS CB C 30.198 0.081 1 505 152 152 CYS N N 118.459 0.006 1 506 153 153 PHE H H 8.197 0.002 1 507 153 153 PHE CA C 55.542 0.035 1 508 153 153 PHE CB C 39.813 0.001 1 509 153 153 PHE N N 128.520 0.009 1 510 154 154 GLU H H 9.673 0.002 1 511 154 154 GLU CA C 54.530 0.035 1 512 154 154 GLU CB C 35.036 0.028 1 513 154 154 GLU N N 124.338 0.003 1 514 155 155 ILE H H 8.501 0.002 1 515 155 155 ILE CB C 40.440 0.070 1 516 155 155 ILE N N 123.714 0.002 1 517 156 156 LEU H H 9.135 0.000 1 518 156 156 LEU CA C 53.288 0.008 1 519 156 156 LEU CB C 45.663 0.002 1 520 156 156 LEU N N 126.060 0.006 1 521 157 157 GLU H H 9.199 0.001 1 522 157 157 GLU N N 119.733 0.008 1 523 158 158 ARG H H 8.147 0.002 1 524 158 158 ARG CA C 57.392 0.025 1 525 158 158 ARG CB C 30.446 0.048 1 526 158 158 ARG N N 127.165 0.017 1 527 159 159 ARG H H 7.860 0.000 1 528 159 159 ARG N N 131.619 0.003 1 stop_ save_