data_26584 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N chemical shift assignments for the ternary L28F ecDHFR:FOLATE:NADP+ complex ; _BMRB_accession_number 26584 _BMRB_flat_file_name bmr26584.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" 139 "13C chemical shifts" 229 "15N chemical shifts" 139 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' 26585 'Backbone 1H, 13C and 15N chemical shift assignments for the binary L28F ecDHFR:NADPH 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 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' $entity_NAP 'FOLIC ACID' $entity_FOL 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_NAP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _BMRB_code NAP _PDB_code NAP _Molecular_mass 743.405 _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 . -1 . ? 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 . 1 . ? 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 . ? 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 . ? H4N H4N 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 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 ? ? DOUB 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 ? ? DOUB C4N C5N ? ? SING C4N H4N ? ? SING 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_ 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 _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, 18mM Folate, 10mM NADP+, 5mM ascorbic acid, 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_FOL 18 mM 'natural abundance' $entity_NAP 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' 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 300 . 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 9.383 0.002 1 2 2 2 ILE CA C 61.460 0.054 1 3 2 2 ILE CB C 39.320 0.014 1 4 2 2 ILE N N 124.505 0.0 1 5 3 3 SER H H 9.411 0.001 1 6 3 3 SER CA C 56.475 0.024 1 7 3 3 SER CB C 65.700 0.025 1 8 3 3 SER N N 126.076 0.014 1 9 4 4 LEU H H 8.581 0.001 1 10 4 4 LEU CA C 53.834 0.009 1 11 4 4 LEU CB C 43.917 0.004 1 12 4 4 LEU N N 121.833 0.016 1 13 5 5 ILE H H 8.608 0.001 1 14 5 5 ILE CA C 58.012 0.033 1 15 5 5 ILE CB C 43.213 0.046 1 16 5 5 ILE N N 120.369 0.037 1 17 6 6 ALA H H 8.644 0.002 1 18 6 6 ALA N N 126.622 0.008 1 19 8 8 LEU H H 9.145 0.002 1 20 8 8 LEU CA C 54.046 0.077 1 21 8 8 LEU CB C 45.620 0.053 1 22 8 8 LEU N N 123.603 0.028 1 23 9 9 ALA H H 8.537 0.002 1 24 9 9 ALA CA C 49.955 0.009 1 25 9 9 ALA CB C 19.501 0.047 1 26 9 9 ALA N N 126.020 0.041 1 27 10 10 VAL H H 7.593 0.004 1 28 10 10 VAL CA C 65.143 0.011 1 29 10 10 VAL CB C 31.729 0.001 1 30 10 10 VAL N N 118.089 0.017 1 31 11 11 ASP H H 9.088 0.001 1 32 11 11 ASP CA C 56.145 0.064 1 33 11 11 ASP CB C 39.113 0.012 1 34 11 11 ASP N N 122.578 0.048 1 35 12 12 ARG H H 8.468 0.003 1 36 12 12 ARG CA C 57.614 0.026 1 37 12 12 ARG CB C 27.678 0.005 1 38 12 12 ARG N N 107.385 0.023 1 39 13 13 VAL H H 7.094 0.001 1 40 13 13 VAL N N 120.670 0.022 1 41 15 15 GLY H H 7.613 0.003 1 42 15 15 GLY CA C 45.992 0.042 1 43 15 15 GLY N N 109.715 0.036 1 44 16 16 MET H H 8.623 0.0 1 45 16 16 MET CA C 55.441 0.045 1 46 16 16 MET N N 119.395 0.017 1 47 19 19 ALA H H 7.726 0.001 1 48 19 19 ALA CA C 50.770 0.005 1 49 19 19 ALA CB C 21.696 0.025 1 50 19 19 ALA N N 121.066 0.005 1 51 20 20 MET H H 8.264 0.001 1 52 20 20 MET N N 120.023 0.02 1 53 23 23 ASN H H 9.016 0.002 1 54 23 23 ASN CA C 53.961 0.0 1 55 23 23 ASN CB C 40.390 0.018 1 56 23 23 ASN N N 117.621 0.028 1 57 24 24 LEU H H 9.174 0.001 1 58 24 24 LEU N N 125.062 0.017 1 59 26 26 ALA H H 9.239 0.001 1 60 26 26 ALA CA C 55.272 0.016 1 61 26 26 ALA CB C 19.458 0.044 1 62 26 26 ALA N N 120.081 0.002 1 63 27 27 ASP H H 7.577 0.001 1 64 27 27 ASP CA C 56.449 0.039 1 65 27 27 ASP CB C 43.668 0.032 1 66 27 27 ASP N N 118.759 0.037 1 67 28 28 PHE H H 7.661 0.002 1 68 28 28 PHE CA C 60.357 0.059 1 69 28 28 PHE CB C 37.521 0.026 1 70 28 28 PHE N N 119.486 0.009 1 71 29 29 ALA H H 7.962 0.001 1 72 29 29 ALA CA C 55.575 0.018 1 73 29 29 ALA CB C 17.728 0.025 1 74 29 29 ALA N N 121.121 0.03 1 75 30 30 TRP H H 7.530 0.002 1 76 30 30 TRP CA C 60.244 0.003 1 77 30 30 TRP CB C 29.782 0.009 1 78 30 30 TRP N N 123.753 0.013 1 79 31 31 PHE H H 9.214 0.0 1 80 31 31 PHE CA C 61.600 0.032 1 81 31 31 PHE CB C 38.689 0.025 1 82 31 31 PHE N N 123.200 0.03 1 83 32 32 LYS H H 8.861 0.002 1 84 32 32 LYS CA C 60.544 0.041 1 85 32 32 LYS CB C 32.656 0.019 1 86 32 32 LYS N N 123.912 0.002 1 87 33 33 ARG H H 8.102 0.0 1 88 33 33 ARG CA C 59.173 0.038 1 89 33 33 ARG CB C 29.839 0.025 1 90 33 33 ARG N N 117.275 0.019 1 91 34 34 ASN H H 7.112 0.001 1 92 34 34 ASN CA C 54.690 0.016 1 93 34 34 ASN CB C 39.364 0.019 1 94 34 34 ASN N N 111.599 0.026 1 95 35 35 THR H H 7.153 0.001 1 96 35 35 THR CA C 62.099 0.015 1 97 35 35 THR CB C 70.462 0.038 1 98 35 35 THR N N 107.379 0.037 1 99 36 36 LEU H H 7.571 0.001 1 100 36 36 LEU CA C 57.177 0.01 1 101 36 36 LEU CB C 42.328 0.029 1 102 36 36 LEU N N 121.981 0.013 1 103 37 37 ASN H H 7.932 0.002 1 104 37 37 ASN CA C 55.031 0.037 1 105 37 37 ASN CB C 37.529 0.02 1 106 37 37 ASN N N 113.405 0.007 1 107 38 38 LYS H H 7.916 0.0 1 108 38 38 LYS N N 119.768 0.01 1 109 40 40 VAL H H 8.735 0.001 1 110 40 40 VAL CA C 56.762 0.019 1 111 40 40 VAL CB C 34.102 0.053 1 112 40 40 VAL N N 113.251 0.01 1 113 41 41 ILE H H 8.458 0.0 1 114 41 41 ILE CA C 59.594 0.025 1 115 41 41 ILE CB C 40.603 0.013 1 116 41 41 ILE N N 121.804 0.017 1 117 42 42 MET H H 9.077 0.0 1 118 42 42 MET CA C 52.296 0.018 1 119 42 42 MET N N 124.117 0.003 1 120 43 43 GLY H H 9.252 0.001 1 121 43 43 GLY CA C 44.473 0.019 1 122 43 43 GLY N N 105.895 0.0 1 123 44 44 ARG H H 7.662 0.007 1 124 44 44 ARG CA C 61.119 0.081 1 125 44 44 ARG CB C 30.343 0.022 1 126 44 44 ARG N N 119.464 0.0 1 127 45 45 HIS H H 7.438 0.0 1 128 45 45 HIS N N 113.727 0.003 1 129 46 46 THR H H 8.126 0.0 1 130 46 46 THR CA C 68.630 0.027 1 131 46 46 THR N N 119.907 0.012 1 132 47 47 TRP H H 8.380 0.001 1 133 47 47 TRP CA C 60.280 0.061 1 134 47 47 TRP CB C 30.087 0.0 1 135 47 47 TRP N N 124.684 0.016 1 136 48 48 GLU H H 8.174 0.001 1 137 48 48 GLU CA C 59.150 0.02 1 138 48 48 GLU CB C 28.945 0.011 1 139 48 48 GLU N N 118.573 0.045 1 140 49 49 SER H H 7.852 0.003 1 141 49 49 SER CA C 60.781 0.001 1 142 49 49 SER CB C 63.760 0.033 1 143 49 49 SER N N 114.497 0.018 1 144 50 50 ILE H H 7.659 0.003 1 145 50 50 ILE CA C 65.133 0.01 1 146 50 50 ILE CB C 38.924 0.023 1 147 50 50 ILE N N 123.180 0.013 1 148 51 51 GLY H H 7.547 0.001 1 149 51 51 GLY CA C 45.871 0.01 1 150 51 51 GLY N N 104.464 0.02 1 151 52 52 ARG H H 6.808 0.002 1 152 52 52 ARG N N 116.227 0.006 1 153 54 54 LEU H H 9.448 0.001 1 154 54 54 LEU N N 126.428 0.015 1 155 57 57 ARG H H 7.239 0.004 1 156 57 57 ARG CA C 54.624 0.018 1 157 57 57 ARG CB C 36.193 0.024 1 158 57 57 ARG N N 118.373 0.012 1 159 58 58 LYS H H 7.458 0.002 1 160 58 58 LYS CA C 56.262 0.006 1 161 58 58 LYS CB C 32.530 0.023 1 162 58 58 LYS N N 123.690 0.018 1 163 59 59 ASN H H 9.136 0.0 1 164 59 59 ASN CA C 53.599 0.028 1 165 59 59 ASN CB C 40.948 0.027 1 166 59 59 ASN N N 126.631 0.004 1 167 60 60 ILE H H 8.752 0.0 1 168 60 60 ILE CA C 60.156 0.033 1 169 60 60 ILE CB C 39.511 0.025 1 170 60 60 ILE N N 126.572 0.03 1 171 61 61 ILE H H 8.841 0.003 1 172 61 61 ILE CA C 58.178 0.015 1 173 61 61 ILE CB C 37.354 0.061 1 174 61 61 ILE N N 127.663 0.008 1 175 62 62 LEU H H 8.388 0.002 1 176 62 62 LEU CA C 53.789 0.009 1 177 62 62 LEU CB C 43.317 0.006 1 178 62 62 LEU N N 125.967 0.008 1 179 63 63 SER H H 8.663 0.002 1 180 63 63 SER CA C 58.975 0.021 1 181 63 63 SER CB C 64.813 0.031 1 182 63 63 SER N N 115.606 0.015 1 183 64 64 SER H H 10.171 0.001 1 184 64 64 SER CA C 60.674 0.014 1 185 64 64 SER CB C 64.098 0.016 1 186 64 64 SER N N 122.856 0.001 1 187 65 65 GLN H H 8.634 0.001 1 188 65 65 GLN N N 123.128 0.002 1 189 67 67 GLY H H 7.660 0.0 1 190 67 67 GLY CA C 42.812 0.005 1 191 67 67 GLY N N 108.998 0.009 1 192 68 68 THR H H 5.975 0.002 1 193 68 68 THR CA C 60.387 0.023 1 194 68 68 THR CB C 69.267 0.01 1 195 68 68 THR N N 106.304 0.012 1 196 69 69 ASP H H 7.315 0.0 1 197 69 69 ASP CA C 55.177 0.052 1 198 69 69 ASP CB C 44.124 0.028 1 199 69 69 ASP N N 120.434 0.017 1 200 70 70 ASP H H 8.860 0.001 1 201 70 70 ASP CB C 40.421 0.004 1 202 70 70 ASP N N 126.849 0.0 1 203 71 71 ARG H H 8.855 0.0 1 204 71 71 ARG CA C 57.458 0.066 1 205 71 71 ARG CB C 31.773 0.01 1 206 71 71 ARG N N 118.456 0.019 1 207 72 72 VAL H H 7.232 0.001 1 208 72 72 VAL CA C 58.434 0.026 1 209 72 72 VAL CB C 33.402 0.011 1 210 72 72 VAL N N 108.409 0.007 1 211 73 73 THR H H 7.904 0.001 1 212 73 73 THR CA C 63.084 0.019 1 213 73 73 THR CB C 70.553 0.012 1 214 73 73 THR N N 117.291 0.008 1 215 74 74 TRP H H 8.771 0.001 1 216 74 74 TRP CA C 56.228 0.005 1 217 74 74 TRP CB C 29.090 0.036 1 218 74 74 TRP N N 128.983 0.004 1 219 75 75 VAL H H 9.196 0.0 1 220 75 75 VAL CA C 58.986 0.011 1 221 75 75 VAL CB C 35.983 0.015 1 222 75 75 VAL N N 116.647 0.013 1 223 76 76 LYS H H 8.292 0.0 1 224 76 76 LYS CA C 55.715 0.014 1 225 76 76 LYS CB C 34.383 0.023 1 226 76 76 LYS N N 116.163 0.026 1 227 77 77 SER H H 7.223 0.001 1 228 77 77 SER CA C 57.182 0.013 1 229 77 77 SER CB C 66.590 0.005 1 230 77 77 SER N N 108.940 0.011 1 231 78 78 VAL H H 8.930 0.002 1 232 78 78 VAL CA C 67.393 0.01 1 233 78 78 VAL CB C 31.771 0.017 1 234 78 78 VAL N N 122.627 0.036 1 235 79 79 ASP H H 8.461 0.001 1 236 79 79 ASP CA C 57.855 0.001 1 237 79 79 ASP CB C 40.101 0.024 1 238 79 79 ASP N N 118.230 0.004 1 239 80 80 GLU H H 7.969 0.0 1 240 80 80 GLU CA C 59.266 0.054 1 241 80 80 GLU CB C 30.905 0.01 1 242 80 80 GLU N N 120.874 0.002 1 243 81 81 ALA H H 8.234 0.001 1 244 81 81 ALA CA C 55.686 0.042 1 245 81 81 ALA CB C 18.171 0.023 1 246 81 81 ALA N N 122.740 0.019 1 247 82 82 ILE H H 8.030 0.001 1 248 82 82 ILE CA C 65.618 0.043 1 249 82 82 ILE CB C 38.497 0.031 1 250 82 82 ILE N N 116.211 0.003 1 251 83 83 ALA H H 8.163 0.001 1 252 83 83 ALA CA C 55.282 0.016 1 253 83 83 ALA CB C 18.125 0.076 1 254 83 83 ALA N N 124.258 0.021 1 255 84 84 ALA H H 8.053 0.001 1 256 84 84 ALA CA C 53.882 0.014 1 257 84 84 ALA N N 119.553 0.006 1 258 85 85 CYS H H 7.429 0.0 1 259 85 85 CYS CA C 62.030 0.0 1 260 85 85 CYS CB C 28.097 0.011 1 261 85 85 CYS N N 114.642 0.011 1 262 86 86 GLY H H 7.242 0.001 1 263 86 86 GLY CA C 45.273 0.011 1 264 86 86 GLY N N 103.319 0.008 1 265 87 87 ASP H H 8.535 0.001 1 266 87 87 ASP CA C 53.453 0.041 1 267 87 87 ASP CB C 39.814 0.023 1 268 87 87 ASP N N 122.526 0.01 1 269 88 88 VAL H H 7.255 0.001 1 270 88 88 VAL N N 114.638 0.003 1 271 90 90 GLU H H 7.726 0.004 1 272 90 90 GLU CA C 55.964 0.025 1 273 90 90 GLU CB C 33.135 0.016 1 274 90 90 GLU N N 116.962 0.0 1 275 91 91 ILE H H 8.831 0.002 1 276 91 91 ILE CA C 61.391 0.03 1 277 91 91 ILE CB C 41.440 0.004 1 278 91 91 ILE N N 130.219 0.021 1 279 92 92 MET H H 7.892 0.002 1 280 92 92 MET CA C 51.865 0.023 1 281 92 92 MET CB C 30.279 0.015 1 282 92 92 MET N N 121.950 0.01 1 283 93 93 VAL H H 9.384 0.001 1 284 93 93 VAL CA C 62.289 0.047 1 285 93 93 VAL CB C 31.588 0.036 1 286 93 93 VAL N N 125.103 0.004 1 287 94 94 ILE H H 8.986 0.002 1 288 94 94 ILE CA C 60.649 0.064 1 289 94 94 ILE CB C 39.069 0.012 1 290 94 94 ILE N N 119.755 0.005 1 291 95 95 GLY H H 6.200 0.0 1 292 95 95 GLY CA C 41.461 0.0 1 293 95 95 GLY N N 103.164 0.046 1 294 96 96 GLY H H 8.255 0.003 1 295 96 96 GLY N N 111.960 0.055 1 296 98 98 ARG H H 9.285 0.003 1 297 98 98 ARG CA C 58.562 0.007 1 298 98 98 ARG CB C 29.750 0.037 1 299 98 98 ARG N N 122.368 0.002 1 300 99 99 VAL H H 7.327 0.0 1 301 99 99 VAL CA C 68.257 0.002 1 302 99 99 VAL CB C 31.903 0.013 1 303 99 99 VAL N N 122.401 0.017 1 304 100 100 TYR H H 9.581 0.0 1 305 100 100 TYR CA C 60.514 0.021 1 306 100 100 TYR CB C 38.015 0.012 1 307 100 100 TYR N N 119.773 0.033 1 308 101 101 GLU H H 8.079 0.001 1 309 101 101 GLU CA C 60.086 0.022 1 310 101 101 GLU CB C 29.893 0.003 1 311 101 101 GLU N N 116.240 0.024 1 312 102 102 GLN H H 7.232 0.0 1 313 102 102 GLN CA C 58.149 0.02 1 314 102 102 GLN CB C 32.960 0.033 1 315 102 102 GLN N N 114.289 0.011 1 316 103 103 PHE H H 8.009 0.002 1 317 103 103 PHE CA C 60.470 0.011 1 318 103 103 PHE CB C 41.855 0.007 1 319 103 103 PHE N N 113.403 0.0 1 320 104 104 LEU H H 8.395 0.0 1 321 104 104 LEU N N 123.627 0.007 1 322 106 106 LYS H H 7.452 0.004 1 323 106 106 LYS CB C 34.842 0.01 1 324 106 106 LYS N N 112.909 0.014 1 325 107 107 ALA H H 7.954 0.001 1 326 107 107 ALA CA C 52.496 0.0 1 327 107 107 ALA CB C 21.281 0.02 1 328 107 107 ALA N N 122.487 0.017 1 329 108 108 GLN H H 9.270 0.002 1 330 108 108 GLN CA C 55.858 0.002 1 331 108 108 GLN CB C 31.715 0.007 1 332 108 108 GLN N N 118.495 0.005 1 333 109 109 LYS H H 7.804 0.001 1 334 109 109 LYS CA C 56.286 0.02 1 335 109 109 LYS CB C 36.999 0.029 1 336 109 109 LYS N N 120.882 0.033 1 337 110 110 LEU H H 9.043 0.0 1 338 110 110 LEU CA C 53.101 0.013 1 339 110 110 LEU CB C 44.633 0.016 1 340 110 110 LEU N N 122.195 0.026 1 341 111 111 TYR H H 9.468 0.0 1 342 111 111 TYR CA C 56.087 0.022 1 343 111 111 TYR CB C 38.701 0.005 1 344 111 111 TYR N N 122.470 0.018 1 345 112 112 LEU H H 9.662 0.003 1 346 112 112 LEU CA C 52.904 0.024 1 347 112 112 LEU CB C 44.796 0.006 1 348 112 112 LEU N N 123.776 0.002 1 349 113 113 THR H H 8.283 0.001 1 350 113 113 THR CA C 60.100 0.022 1 351 113 113 THR CB C 69.043 0.079 1 352 113 113 THR N N 118.101 0.018 1 353 114 114 HIS H H 9.220 0.001 1 354 114 114 HIS CA C 54.940 . 1 355 114 114 HIS CB C 30.746 0.0 1 356 114 114 HIS N N 126.992 0.014 1 357 115 115 ILE H H 9.115 0.001 1 358 115 115 ILE CA C 60.907 0.0 1 359 115 115 ILE CB C 39.764 0.01 1 360 115 115 ILE N N 127.487 0.019 1 361 116 116 ASP H H 8.328 0.001 1 362 116 116 ASP CA C 53.688 0.033 1 363 116 116 ASP CB C 38.663 0.015 1 364 116 116 ASP N N 130.188 0.013 1 365 117 117 ALA H H 7.770 0.003 1 366 117 117 ALA CA C 51.324 0.04 1 367 117 117 ALA CB C 20.722 0.011 1 368 117 117 ALA N N 124.600 0.029 1 369 118 118 GLU H H 8.581 0.001 1 370 118 118 GLU CA C 55.484 0.019 1 371 118 118 GLU CB C 29.191 0.043 1 372 118 118 GLU N N 124.348 0.018 1 373 119 119 VAL H H 8.151 0.001 1 374 119 119 VAL CA C 58.688 0.006 1 375 119 119 VAL CB C 35.383 0.004 1 376 119 119 VAL N N 118.975 0.016 1 377 120 120 GLU H H 8.366 0.001 1 378 120 120 GLU CA C 56.385 0.089 1 379 120 120 GLU CB C 30.235 0.001 1 380 120 120 GLU N N 124.137 0.002 1 381 121 121 GLY H H 8.423 0.0 1 382 121 121 GLY CA C 45.984 0.003 1 383 121 121 GLY N N 107.013 0.038 1 384 122 122 ASP H H 8.620 0.002 1 385 122 122 ASP N N 116.425 0.021 1 386 125 125 PHE H H 9.172 0.001 1 387 125 125 PHE N N 125.095 0.05 1 388 127 127 ASP H H 8.098 0.001 1 389 127 127 ASP CA C 54.576 0.01 1 390 127 127 ASP CB C 40.664 0.004 1 391 127 127 ASP N N 117.761 0.013 1 392 128 128 TYR H H 7.471 0.0 1 393 128 128 TYR N N 119.453 0.032 1 394 129 129 GLU H H 8.802 0.002 1 395 129 129 GLU N N 123.456 0.009 1 396 131 131 ASP H H 9.020 0.003 1 397 131 131 ASP CA C 56.507 0.042 1 398 131 131 ASP CB C 40.281 0.006 1 399 131 131 ASP N N 114.907 0.014 1 400 132 132 ASP H H 8.170 0.002 1 401 132 132 ASP CB C 41.621 0.013 1 402 132 132 ASP N N 118.273 0.018 1 403 133 133 TRP H H 7.788 0.002 1 404 133 133 TRP CA C 56.351 0.011 1 405 133 133 TRP CB C 34.124 0.003 1 406 133 133 TRP N N 119.668 0.011 1 407 134 134 GLU H H 9.571 0.0 1 408 134 134 GLU CA C 54.460 0.014 1 409 134 134 GLU CB C 32.670 0.035 1 410 134 134 GLU N N 122.948 0.026 1 411 135 135 SER H H 9.038 0.001 1 412 135 135 SER CA C 58.703 0.002 1 413 135 135 SER CB C 62.227 0.016 1 414 135 135 SER N N 121.536 0.034 1 415 136 136 VAL H H 9.056 0.001 1 416 136 136 VAL CA C 61.168 0.021 1 417 136 136 VAL CB C 32.629 0.03 1 418 136 136 VAL N N 121.831 0.04 1 419 137 137 PHE H H 7.891 0.003 1 420 137 137 PHE CA C 58.466 0.034 1 421 137 137 PHE CB C 43.004 0.003 1 422 137 137 PHE N N 123.723 0.008 1 423 138 138 SER H H 7.542 0.002 1 424 138 138 SER CA C 57.216 0.055 1 425 138 138 SER CB C 64.691 0.034 1 426 138 138 SER N N 119.715 0.011 1 427 139 139 GLU H H 8.704 0.001 1 428 139 139 GLU CA C 56.314 0.028 1 429 139 139 GLU CB C 35.168 0.019 1 430 139 139 GLU N N 125.776 0.011 1 431 140 140 PHE H H 8.622 0.0 1 432 140 140 PHE CA C 58.656 0.012 1 433 140 140 PHE CB C 40.770 0.029 1 434 140 140 PHE N N 129.167 0.041 1 435 141 141 HIS H H 8.028 0.0 1 436 141 141 HIS CA C 54.419 0.055 1 437 141 141 HIS CB C 31.563 0.008 1 438 141 141 HIS N N 123.336 0.003 1 439 142 142 ASP H H 8.018 0.0 1 440 142 142 ASP CA C 53.396 0.04 1 441 142 142 ASP CB C 42.550 0.012 1 442 142 142 ASP N N 120.446 0.011 1 443 143 143 ALA H H 8.107 0.002 1 444 143 143 ALA CA C 52.797 0.003 1 445 143 143 ALA CB C 19.025 0.003 1 446 143 143 ALA N N 122.675 0.019 1 447 144 144 ASP H H 8.878 0.002 1 448 144 144 ASP CA C 53.194 0.003 1 449 144 144 ASP CB C 41.641 0.01 1 450 144 144 ASP N N 120.855 0.002 1 451 145 145 ALA H H 8.162 0.001 1 452 145 145 ALA CA C 54.899 0.039 1 453 145 145 ALA CB C 18.505 0.003 1 454 145 145 ALA N N 117.891 0.032 1 455 146 146 GLN H H 8.033 0.002 1 456 146 146 GLN CA C 56.774 0.014 1 457 146 146 GLN CB C 31.171 0.012 1 458 146 146 GLN N N 113.403 0.0 1 459 147 147 ASN H H 8.223 0.0 1 460 147 147 ASN CA C 52.987 0.035 1 461 147 147 ASN CB C 41.239 0.007 1 462 147 147 ASN N N 119.703 0.009 1 463 148 148 SER H H 8.908 0.001 1 464 148 148 SER CA C 61.678 0.028 1 465 148 148 SER CB C 63.527 0.018 1 466 148 148 SER N N 117.459 0.014 1 467 149 149 HIS H H 7.046 0.001 1 468 149 149 HIS CA C 55.015 0.008 1 469 149 149 HIS CB C 35.082 0.025 1 470 149 149 HIS N N 118.100 0.007 1 471 150 150 SER H H 8.629 0.0 1 472 150 150 SER CA C 58.615 0.008 1 473 150 150 SER CB C 64.170 0.049 1 474 150 150 SER N N 113.527 0.017 1 475 151 151 TYR H H 7.618 0.001 1 476 151 151 TYR CA C 55.019 0.072 1 477 151 151 TYR CB C 39.228 0.019 1 478 151 151 TYR N N 115.013 0.058 1 479 152 152 CYS H H 8.231 0.0 1 480 152 152 CYS CB C 30.300 0.006 1 481 152 152 CYS N N 118.906 0.024 1 482 153 153 PHE H H 8.410 0.002 1 483 153 153 PHE CA C 55.540 0.013 1 484 153 153 PHE CB C 40.204 0.015 1 485 153 153 PHE N N 128.519 0.007 1 486 154 154 GLU H H 9.814 0.002 1 487 154 154 GLU CA C 54.735 0.028 1 488 154 154 GLU CB C 34.698 0.008 1 489 154 154 GLU N N 124.417 0.004 1 490 155 155 ILE H H 8.629 0.001 1 491 155 155 ILE CA C 60.166 0.003 1 492 155 155 ILE CB C 40.484 0.039 1 493 155 155 ILE N N 124.139 0.017 1 494 156 156 LEU H H 9.316 0.0 1 495 156 156 LEU CA C 53.456 0.003 1 496 156 156 LEU CB C 45.690 0.029 1 497 156 156 LEU N N 126.485 0.039 1 498 157 157 GLU H H 9.338 0.0 1 499 157 157 GLU CA C 54.859 0.006 1 500 157 157 GLU CB C 33.785 0.013 1 501 157 157 GLU N N 120.013 0.02 1 502 158 158 ARG H H 8.232 0.003 1 503 158 158 ARG CA C 57.467 0.032 1 504 158 158 ARG CB C 30.718 0.035 1 505 158 158 ARG N N 126.854 0.013 1 506 159 159 ARG H H 7.994 0.001 1 507 159 159 ARG N N 131.608 0.009 1 stop_ save_