data_25420 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the ferrous form of the G41S mutant of Human Cytochrome c ; _BMRB_accession_number 25420 _BMRB_flat_file_name bmr25420.str _Entry_type original _Submission_date 2015-01-08 _Accession_date 2015-01-08 _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 Karsisiotis 'Andreas Ioannis' . . 2 Worrall Jonathan A.R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 94 "13C chemical shifts" 194 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-10-07 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25422 'human Cyt c G41S mutant (ferric)' stop_ _Original_release_date 2015-10-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone resonance assignments of ferric human cytochrome c and the pro-apoptotic G41S mutant in the ferric and ferrous states ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26123826 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Karsisiotis 'Andreas Ioannis' . . 2 Deacon Oliver M. . 3 Rajagopal Badri S. . 4 Macdonald Colin . . 5 Blumenschein Tharin M.A. . 6 Moore Geoffrey R. . 7 Worrall Jonathan A.R. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 9 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 415 _Page_last 419 _Year 2015 _Details . loop_ _Keyword apoptosis 'human cytochrome c' mitochondria 'paramagnetic NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human Cyt c G41S mutant (ferrous)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human Cyt c G41S mutant (ferrous)' $hCyt_c_G41S 'HEME C' $entity_HEC 'FE (II) ION' $entity_FE2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hCyt_c_G41S _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hCyt_c_G41S _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GDVEKGKKIFIMKCSQCHTV EKGGKHKTGPNLHGLFGRKT SQAPGYSYTAANKNKGIIWG EDTLMEYLENPKKYIPGTKM IFVGIKKKEERADLIAYLKK ATNE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ASP 3 VAL 4 GLU 5 LYS 6 GLY 7 LYS 8 LYS 9 ILE 10 PHE 11 ILE 12 MET 13 LYS 14 CYS 15 SER 16 GLN 17 CYS 18 HIS 19 THR 20 VAL 21 GLU 22 LYS 23 GLY 24 GLY 25 LYS 26 HIS 27 LYS 28 THR 29 GLY 30 PRO 31 ASN 32 LEU 33 HIS 34 GLY 35 LEU 36 PHE 37 GLY 38 ARG 39 LYS 40 THR 41 SER 42 GLN 43 ALA 44 PRO 45 GLY 46 TYR 47 SER 48 TYR 49 THR 50 ALA 51 ALA 52 ASN 53 LYS 54 ASN 55 LYS 56 GLY 57 ILE 58 ILE 59 TRP 60 GLY 61 GLU 62 ASP 63 THR 64 LEU 65 MET 66 GLU 67 TYR 68 LEU 69 GLU 70 ASN 71 PRO 72 LYS 73 LYS 74 TYR 75 ILE 76 PRO 77 GLY 78 THR 79 LYS 80 MET 81 ILE 82 PHE 83 VAL 84 GLY 85 ILE 86 LYS 87 LYS 88 LYS 89 GLU 90 GLU 91 ARG 92 ALA 93 ASP 94 LEU 95 ILE 96 ALA 97 TYR 98 LEU 99 LYS 100 LYS 101 ALA 102 THR 103 ASN 104 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 25418 hCyt_c_WT 100.00 104 99.04 99.04 8.02e-68 BMRB 25422 hCyt_c_G41S 100.00 104 100.00 100.00 9.87e-69 PDB 1J3S "Solution Structure Of Reduced Recombinant Human Cytochrome C" 100.00 104 99.04 99.04 8.02e-68 PDB 3NWV "Human Cytochrome C G41s" 100.00 104 100.00 100.00 9.87e-69 PDB 3ZCF "Structure Of Recombinant Human Cytochrome C" 100.00 104 99.04 99.04 8.02e-68 PDB 3ZOO "Structure Of The Y46f Mutant Of Human Cytochrome C" 100.00 104 98.08 99.04 2.66e-67 DBJ BAG34778 "unnamed protein product [Homo sapiens]" 100.00 105 99.04 99.04 8.09e-68 DBJ BAH24118 "cytochrome c, somatic [synthetic construct]" 100.00 105 99.04 99.04 8.09e-68 EMBL CAD28485 "hypothetical protein [Homo sapiens]" 100.00 105 99.04 99.04 8.09e-68 EMBL CAG46972 "CYCS [Homo sapiens]" 100.00 105 99.04 99.04 8.09e-68 EMBL CAH89483 "hypothetical protein [Pongo abelii]" 100.00 105 99.04 99.04 8.09e-68 EMBL CAL38091 "hypothetical protein [synthetic construct]" 100.00 105 99.04 99.04 8.09e-68 EMBL CAL38301 "hypothetical protein, partial [synthetic construct]" 100.00 105 99.04 99.04 8.09e-68 GB AAA35732 "cytochrome c [Homo sapiens]" 100.00 105 99.04 99.04 8.09e-68 GB AAH05299 "Cytochrome c, somatic [Homo sapiens]" 100.00 105 99.04 99.04 8.09e-68 GB AAH08475 "Cytochrome c, somatic [Homo sapiens]" 100.00 105 99.04 99.04 8.09e-68 GB AAH08477 "Cytochrome c, somatic [Homo sapiens]" 100.00 105 99.04 99.04 8.09e-68 GB AAH09578 "Cytochrome c, somatic [Homo sapiens]" 100.00 105 99.04 99.04 8.09e-68 PRF 630485A "cytochrome c" 100.00 104 99.04 99.04 8.02e-68 REF NP_001065289 "cytochrome c [Pan troglodytes]" 100.00 105 99.04 99.04 8.09e-68 REF NP_001124639 "cytochrome c [Pongo abelii]" 100.00 105 99.04 99.04 8.09e-68 REF NP_061820 "cytochrome c [Homo sapiens]" 100.00 105 99.04 99.04 8.09e-68 REF XP_001140708 "PREDICTED: cytochrome c [Pan troglodytes]" 100.00 105 99.04 99.04 8.09e-68 REF XP_002803395 "PREDICTED: cytochrome c-like [Macaca mulatta]" 100.00 105 98.08 98.08 3.85e-67 SP P00002 "RecName: Full=Cytochrome c" 100.00 105 98.08 98.08 3.85e-67 SP P99998 "RecName: Full=Cytochrome c" 100.00 105 99.04 99.04 8.09e-68 SP P99999 "RecName: Full=Cytochrome c" 100.00 105 99.04 99.04 8.09e-68 SP Q52V08 "RecName: Full=Cytochrome c" 100.00 105 98.08 98.08 3.85e-67 SP Q5RFH4 "RecName: Full=Cytochrome c" 100.00 105 99.04 99.04 8.09e-68 stop_ save_ ############# # Ligands # ############# save_HEC _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_HEC (HEME C)" _BMRB_code HEC _PDB_code HEC _Molecular_mass 618.503 _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 FE FE FE . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? NA NA N . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? NB NB N . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? NC NC N . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? ND ND N . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? HHA HHA H . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? H2A H2A H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HAB HAB H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBB3 HBB3 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HAC HAC H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBC3 HBC3 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? H2D H2D 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 FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? SING NB C1B ? ? SING NB C4B ? ? DOUB C1B C2B ? ? SING C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? DOUB C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? SING CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? DOUB C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? SING CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING CBC HBC3 ? ? SING ND C1D ? ? SING ND C4D ? ? DOUB C1D C2D ? ? SING C2D C3D ? ? SING C2D CMD ? ? DOUB C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_FE2 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'FE (II) ION' _BMRB_code FE2 _PDB_code FE2 _Molecular_mass 55.845 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 2 . ? 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 $hCyt_c_G41S Human 9606 Eukaryota Metazoa Homo sapiens 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 $hCyt_c_G41S 'recombinant technology' . Escherichia coli . 'pUC19Amp G41S' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $hCyt_c_G41S 1 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _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' 70 . mM pH 6.8 . pH pressure 1 . atm temperature 288 . 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 water C 13 protons ppm 4.7 internal indirect . . . 0.251449530 water H 1 protons ppm 4.7 internal direct . . . 1 water N 15 protons ppm 4.7 internal 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 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 'human Cyt c G41S mutant (ferrous)' _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 GLY CA C 43.145 0.066 1 2 2 2 ASP H H 9.462 0.005 1 3 2 2 ASP CA C 53.088 0.020 1 4 2 2 ASP CB C 42.611 0.144 1 5 2 2 ASP N N 124.678 0.013 1 6 3 3 VAL H H 8.534 0.003 1 7 3 3 VAL CA C 66.258 0.010 1 8 3 3 VAL CB C 32.324 0.040 1 9 3 3 VAL N N 123.638 0.009 1 10 4 4 GLU H H 8.034 0.002 1 11 4 4 GLU CA C 59.258 0.049 1 12 4 4 GLU CB C 28.847 0.060 1 13 4 4 GLU N N 120.601 0.021 1 14 5 5 LYS H H 8.029 0.002 1 15 5 5 LYS CA C 59.886 0.036 1 16 5 5 LYS CB C 32.895 0.039 1 17 5 5 LYS N N 121.156 0.014 1 18 6 6 GLY H H 8.685 0.001 1 19 6 6 GLY CA C 46.879 0.020 1 20 6 6 GLY N N 107.373 0.007 1 21 7 7 LYS H H 7.961 0.002 1 22 7 7 LYS CA C 59.390 0.045 1 23 7 7 LYS CB C 32.467 0.029 1 24 7 7 LYS N N 124.185 0.012 1 25 8 8 LYS H H 6.852 0.002 1 26 8 8 LYS CA C 59.835 0.006 1 27 8 8 LYS CB C 32.157 0.042 1 28 8 8 LYS N N 116.848 0.031 1 29 9 9 ILE H H 7.623 0.002 1 30 9 9 ILE CA C 65.320 0.044 1 31 9 9 ILE CB C 38.025 0.048 1 32 9 9 ILE N N 119.472 0.015 1 33 10 10 PHE H H 8.607 0.002 1 34 10 10 PHE CA C 62.532 0.004 1 35 10 10 PHE CB C 39.685 0.007 1 36 10 10 PHE N N 121.111 0.009 1 37 11 11 ILE H H 8.783 0.002 1 38 11 11 ILE CA C 65.821 0.017 1 39 11 11 ILE CB C 38.039 0.019 1 40 11 11 ILE N N 121.259 0.022 1 41 12 12 MET H H 8.001 0.001 1 42 12 12 MET CA C 58.812 0.023 1 43 12 12 MET CB C 33.973 0.009 1 44 12 12 MET N N 117.577 0.010 1 45 13 13 LYS H H 8.974 0.002 1 46 13 13 LYS CA C 57.642 0.041 1 47 13 13 LYS CB C 35.523 0.059 1 48 13 13 LYS N N 113.538 0.025 1 49 14 14 CYS H H 8.095 0.002 1 50 14 14 CYS CA C 54.420 0.020 1 51 14 14 CYS CB C 37.223 0.029 1 52 14 14 CYS N N 115.271 0.040 1 53 15 15 SER H H 7.283 0.002 1 54 15 15 SER CA C 60.948 0.051 1 55 15 15 SER CB C 62.730 0.032 1 56 15 15 SER N N 114.666 0.022 1 57 16 16 GLN H H 8.898 0.002 1 58 16 16 GLN CA C 58.334 0.009 1 59 16 16 GLN CB C 28.329 0.053 1 60 16 16 GLN N N 120.789 0.022 1 61 17 17 CYS H H 6.775 0.003 1 62 17 17 CYS CA C 54.316 0.010 1 63 17 17 CYS CB C 38.616 0.027 1 64 17 17 CYS N N 112.820 0.017 1 65 18 18 HIS H H 6.188 0.002 1 66 18 18 HIS CA C 53.815 0.026 1 67 18 18 HIS CB C 32.322 0.064 1 68 18 18 HIS N N 113.867 0.017 1 69 19 19 THR H H 7.601 0.002 1 70 19 19 THR CA C 58.984 0.046 1 71 19 19 THR CB C 71.483 0.009 1 72 19 19 THR N N 109.509 0.035 1 73 20 20 VAL H H 7.596 0.002 1 74 20 20 VAL CA C 60.991 0.000 1 75 20 20 VAL CB C 33.834 0.000 1 76 20 20 VAL N N 110.120 0.014 1 77 21 21 GLU CA C 56.741 0.061 1 78 21 21 GLU CB C 29.944 0.040 1 79 22 22 LYS H H 8.651 0.004 1 80 22 22 LYS CA C 58.136 0.012 1 81 22 22 LYS CB C 31.397 0.105 1 82 22 22 LYS N N 126.494 0.029 1 83 23 23 GLY H H 9.079 0.003 1 84 23 23 GLY CA C 45.146 0.054 1 85 23 23 GLY N N 117.697 0.091 1 86 24 24 GLY H H 7.729 0.001 1 87 24 24 GLY CA C 44.427 0.042 1 88 24 24 GLY N N 107.553 0.021 1 89 25 25 LYS H H 8.150 0.002 1 90 25 25 LYS CA C 55.811 0.055 1 91 25 25 LYS CB C 33.203 0.068 1 92 25 25 LYS N N 118.429 0.011 1 93 26 26 HIS H H 8.370 0.002 1 94 26 26 HIS CA C 55.892 0.023 1 95 26 26 HIS CB C 30.872 0.008 1 96 26 26 HIS N N 121.628 0.018 1 97 27 27 LYS H H 7.496 0.002 1 98 27 27 LYS CA C 55.095 0.000 1 99 27 27 LYS CB C 31.124 0.000 1 100 27 27 LYS N N 126.000 0.014 1 101 28 28 THR CA C 67.775 0.012 1 102 28 28 THR CB C 69.952 0.105 1 103 29 29 GLY H H 7.645 0.005 1 104 29 29 GLY CA C 41.274 0.000 1 105 29 29 GLY N N 106.890 0.048 1 106 30 30 PRO CA C 59.948 0.009 1 107 30 30 PRO CB C 30.474 0.002 1 108 31 31 ASN H H 10.481 0.002 1 109 31 31 ASN CA C 54.871 0.017 1 110 31 31 ASN CB C 40.459 0.065 1 111 31 31 ASN N N 124.346 0.027 1 112 32 32 LEU H H 7.633 0.003 1 113 32 32 LEU CA C 53.449 0.095 1 114 32 32 LEU CB C 43.404 0.032 1 115 32 32 LEU N N 120.874 0.030 1 116 33 33 HIS H H 7.263 0.008 1 117 33 33 HIS CA C 61.775 0.000 1 118 33 33 HIS N N 119.435 0.094 1 119 34 34 GLY H H 8.715 0.004 1 120 34 34 GLY CA C 45.803 0.047 1 121 34 34 GLY N N 114.481 0.013 1 122 35 35 LEU H H 6.897 0.001 1 123 35 35 LEU CA C 58.002 0.019 1 124 35 35 LEU CB C 44.569 0.014 1 125 35 35 LEU N N 117.325 0.012 1 126 36 36 PHE H H 8.559 0.003 1 127 36 36 PHE CA C 60.513 0.018 1 128 36 36 PHE CB C 36.980 0.033 1 129 36 36 PHE N N 112.539 0.032 1 130 37 37 GLY H H 8.994 0.003 1 131 37 37 GLY CA C 44.977 0.025 1 132 37 37 GLY N N 111.751 0.012 1 133 38 38 ARG H H 8.069 0.001 1 134 38 38 ARG CA C 54.736 0.078 1 135 38 38 ARG CB C 33.815 0.112 1 136 38 38 ARG N N 123.542 0.007 1 137 39 39 LYS H H 7.994 0.002 1 138 39 39 LYS CA C 56.070 0.000 1 139 39 39 LYS CB C 33.740 0.000 1 140 39 39 LYS N N 122.249 0.036 1 141 40 40 THR CA C 62.120 0.000 1 142 40 40 THR CB C 68.146 0.114 1 143 41 41 SER H H 8.177 0.004 1 144 41 41 SER CA C 60.428 0.045 1 145 41 41 SER CB C 66.276 0.051 1 146 41 41 SER N N 117.839 0.025 1 147 42 42 GLN H H 8.595 0.003 1 148 42 42 GLN CA C 55.586 0.020 1 149 42 42 GLN CB C 30.434 0.032 1 150 42 42 GLN N N 114.325 0.071 1 151 43 43 ALA H H 8.424 0.003 1 152 43 43 ALA CA C 51.935 0.000 1 153 43 43 ALA CB C 18.768 0.000 1 154 43 43 ALA N N 126.111 0.014 1 155 44 44 PRO CA C 63.439 0.019 1 156 44 44 PRO CB C 32.138 0.066 1 157 45 45 GLY H H 9.046 0.005 1 158 45 45 GLY CA C 45.959 0.027 1 159 45 45 GLY N N 112.071 0.022 1 160 46 46 TYR H H 7.007 0.002 1 161 46 46 TYR CA C 57.608 0.032 1 162 46 46 TYR CB C 39.378 0.017 1 163 46 46 TYR N N 120.118 0.008 1 164 47 47 SER H H 7.045 0.001 1 165 47 47 SER CA C 56.379 0.074 1 166 47 47 SER CB C 62.143 0.195 1 167 47 47 SER N N 122.993 0.031 1 168 48 48 TYR H H 8.208 0.002 1 169 48 48 TYR CA C 58.831 0.018 1 170 48 48 TYR CB C 42.311 0.020 1 171 48 48 TYR N N 126.086 0.023 1 172 49 49 THR H H 10.134 0.002 1 173 49 49 THR CA C 62.548 0.015 1 174 49 49 THR CB C 71.637 0.043 1 175 49 49 THR N N 113.220 0.012 1 176 50 50 ALA H H 8.648 0.002 1 177 50 50 ALA CA C 54.532 0.032 1 178 50 50 ALA CB C 17.493 0.019 1 179 50 50 ALA N N 123.656 0.013 1 180 51 51 ALA H H 7.591 0.001 1 181 51 51 ALA CA C 55.137 0.037 1 182 51 51 ALA CB C 18.381 0.039 1 183 51 51 ALA N N 118.666 0.003 1 184 52 52 ASN H H 8.278 0.002 1 185 52 52 ASN CA C 58.688 0.024 1 186 52 52 ASN CB C 40.049 0.026 1 187 52 52 ASN N N 118.287 0.019 1 188 53 53 LYS H H 7.757 0.002 1 189 53 53 LYS CA C 59.812 0.062 1 190 53 53 LYS CB C 32.757 0.000 1 191 53 53 LYS N N 121.176 0.013 1 192 54 54 ASN H H 8.722 0.006 1 193 54 54 ASN CA C 53.897 0.045 1 194 54 54 ASN CB C 38.234 0.047 1 195 54 54 ASN N N 115.337 0.038 1 196 55 55 LYS H H 7.260 0.002 1 197 55 55 LYS CA C 57.104 0.000 1 198 55 55 LYS CB C 31.340 0.000 1 199 55 55 LYS N N 121.599 0.041 1 200 57 57 ILE CA C 57.860 0.056 1 201 57 57 ILE CB C 41.585 0.101 1 202 58 58 ILE H H 7.959 0.002 1 203 58 58 ILE CA C 58.672 0.056 1 204 58 58 ILE CB C 38.439 0.013 1 205 58 58 ILE N N 118.276 0.044 1 206 59 59 TRP H H 8.866 0.001 1 207 59 59 TRP HE1 H 9.786 0.000 1 208 59 59 TRP CA C 57.477 0.024 1 209 59 59 TRP CB C 30.313 0.035 1 210 59 59 TRP N N 131.416 0.023 1 211 59 59 TRP NE1 N 126.769 0.000 1 212 60 60 GLY H H 7.779 0.003 1 213 60 60 GLY CA C 44.677 0.013 1 214 60 60 GLY N N 111.152 0.041 1 215 61 61 GLU H H 9.588 0.001 1 216 61 61 GLU CA C 62.242 0.003 1 217 61 61 GLU CB C 29.816 0.028 1 218 61 61 GLU N N 120.686 0.009 1 219 62 62 ASP H H 8.345 0.001 1 220 62 62 ASP CA C 57.452 0.008 1 221 62 62 ASP CB C 39.798 0.020 1 222 62 62 ASP N N 115.125 0.013 1 223 63 63 THR H H 8.256 0.002 1 224 63 63 THR CA C 64.001 0.009 1 225 63 63 THR CB C 69.020 0.024 1 226 63 63 THR N N 113.463 0.006 1 227 64 64 LEU H H 8.804 0.002 1 228 64 64 LEU CA C 58.736 0.013 1 229 64 64 LEU CB C 42.794 0.014 1 230 64 64 LEU N N 121.487 0.017 1 231 65 65 MET H H 7.956 0.002 1 232 65 65 MET CA C 58.343 0.035 1 233 65 65 MET CB C 31.486 0.025 1 234 65 65 MET N N 119.026 0.014 1 235 66 66 GLU H H 6.769 0.002 1 236 66 66 GLU CA C 58.556 0.040 1 237 66 66 GLU CB C 29.963 0.050 1 238 66 66 GLU N N 117.431 0.026 1 239 67 67 TYR H H 8.199 0.002 1 240 67 67 TYR CA C 60.058 0.019 1 241 67 67 TYR CB C 40.589 0.024 1 242 67 67 TYR N N 120.527 0.026 1 243 68 68 LEU H H 8.148 0.002 1 244 68 68 LEU CA C 55.579 0.014 1 245 68 68 LEU CB C 41.541 0.029 1 246 68 68 LEU N N 109.308 0.010 1 247 69 69 GLU H H 6.728 0.002 1 248 69 69 GLU CA C 58.856 0.020 1 249 69 69 GLU CB C 29.968 0.034 1 250 69 69 GLU N N 119.236 0.007 1 251 70 70 ASN H H 6.032 0.001 1 252 70 70 ASN CA C 51.812 0.000 1 253 70 70 ASN CB C 37.261 0.000 1 254 70 70 ASN N N 105.235 0.020 1 255 71 71 PRO CA C 65.971 0.001 1 256 71 71 PRO CB C 30.319 0.025 1 257 72 72 LYS H H 7.508 0.001 1 258 72 72 LYS CA C 57.709 0.012 1 259 72 72 LYS CB C 31.727 0.014 1 260 72 72 LYS N N 113.727 0.009 1 261 73 73 LYS H H 6.813 0.002 1 262 73 73 LYS CA C 57.706 0.011 1 263 73 73 LYS CB C 33.382 0.034 1 264 73 73 LYS N N 118.995 0.012 1 265 74 74 TYR H H 7.153 0.002 1 266 74 74 TYR CA C 60.825 0.032 1 267 74 74 TYR CB C 39.684 0.085 1 268 74 74 TYR N N 118.902 0.020 1 269 75 75 ILE H H 8.137 0.002 1 270 75 75 ILE CA C 58.960 0.000 1 271 75 75 ILE CB C 37.518 0.000 1 272 75 75 ILE N N 113.831 0.042 1 273 76 76 PRO CA C 64.218 0.030 1 274 76 76 PRO CB C 31.266 0.004 1 275 77 77 GLY H H 8.564 0.001 1 276 77 77 GLY CA C 44.615 0.015 1 277 77 77 GLY N N 111.546 0.010 1 278 78 78 THR H H 8.025 0.001 1 279 78 78 THR CA C 61.513 0.009 1 280 78 78 THR CB C 68.328 0.033 1 281 78 78 THR N N 115.401 0.009 1 282 79 79 LYS H H 7.741 0.003 1 283 79 79 LYS CA C 55.538 0.020 1 284 79 79 LYS CB C 32.606 0.050 1 285 79 79 LYS N N 122.536 0.035 1 286 80 80 MET H H 6.931 0.002 1 287 80 80 MET CA C 56.096 0.057 1 288 80 80 MET CB C 27.237 0.010 1 289 80 80 MET N N 123.606 0.032 1 290 81 81 ILE H H 7.883 0.001 1 291 81 81 ILE CA C 59.373 0.011 1 292 81 81 ILE CB C 34.792 0.025 1 293 81 81 ILE N N 130.519 0.027 1 294 82 82 PHE H H 6.434 0.002 1 295 82 82 PHE CA C 56.919 0.036 1 296 82 82 PHE CB C 40.841 0.015 1 297 82 82 PHE N N 123.336 0.010 1 298 83 83 VAL H H 7.782 0.002 1 299 83 83 VAL CA C 64.591 0.000 1 300 83 83 VAL CB C 31.803 0.000 1 301 83 83 VAL N N 125.535 0.007 1 302 84 84 GLY CA C 43.165 0.028 1 303 85 85 ILE H H 8.256 0.002 1 304 85 85 ILE CA C 59.861 0.033 1 305 85 85 ILE CB C 40.177 0.019 1 306 85 85 ILE N N 120.869 0.005 1 307 86 86 LYS H H 8.491 0.002 1 308 86 86 LYS CA C 58.876 0.050 1 309 86 86 LYS CB C 32.764 0.027 1 310 86 86 LYS N N 127.813 0.020 1 311 87 87 LYS H H 8.382 0.002 1 312 87 87 LYS CA C 57.264 0.022 1 313 87 87 LYS CB C 32.938 0.019 1 314 87 87 LYS N N 120.476 0.018 1 315 88 88 LYS H H 9.103 0.002 1 316 88 88 LYS CA C 60.684 0.039 1 317 88 88 LYS CB C 32.505 0.065 1 318 88 88 LYS N N 129.888 0.008 1 319 89 89 GLU H H 9.355 0.001 1 320 89 89 GLU CA C 60.151 0.074 1 321 89 89 GLU CB C 29.203 0.056 1 322 89 89 GLU N N 118.085 0.011 1 323 90 90 GLU H H 6.284 0.002 1 324 90 90 GLU CA C 58.624 0.018 1 325 90 90 GLU CB C 30.363 0.056 1 326 90 90 GLU N N 116.554 0.011 1 327 91 91 ARG H H 7.378 0.002 1 328 91 91 ARG CA C 61.597 0.022 1 329 91 91 ARG CB C 31.716 0.021 1 330 91 91 ARG N N 117.487 0.015 1 331 92 92 ALA H H 8.629 0.002 1 332 92 92 ALA CA C 55.679 0.016 1 333 92 92 ALA CB C 18.165 0.014 1 334 92 92 ALA N N 120.205 0.009 1 335 93 93 ASP H H 8.134 0.002 1 336 93 93 ASP CA C 58.478 0.022 1 337 93 93 ASP CB C 39.965 0.140 1 338 93 93 ASP N N 122.275 0.024 1 339 94 94 LEU H H 8.127 0.002 1 340 94 94 LEU CA C 58.587 0.021 1 341 94 94 LEU CB C 41.853 0.024 1 342 94 94 LEU N N 121.296 0.055 1 343 95 95 ILE H H 8.930 0.002 1 344 95 95 ILE CA C 66.664 0.014 1 345 95 95 ILE CB C 38.150 0.013 1 346 95 95 ILE N N 120.234 0.035 1 347 96 96 ALA H H 7.919 0.001 1 348 96 96 ALA CA C 55.252 0.008 1 349 96 96 ALA CB C 17.483 0.015 1 350 96 96 ALA N N 123.038 0.009 1 351 97 97 TYR H H 8.024 0.002 1 352 97 97 TYR CA C 61.815 0.006 1 353 97 97 TYR CB C 37.259 0.043 1 354 97 97 TYR N N 118.420 0.014 1 355 98 98 LEU H H 8.947 0.003 1 356 98 98 LEU CA C 57.914 0.022 1 357 98 98 LEU CB C 42.175 0.024 1 358 98 98 LEU N N 119.338 0.027 1 359 99 99 LYS H H 8.843 0.002 1 360 99 99 LYS CA C 59.404 0.007 1 361 99 99 LYS CB C 32.288 0.044 1 362 99 99 LYS N N 123.952 0.022 1 363 100 100 LYS H H 6.643 0.002 1 364 100 100 LYS CA C 58.071 0.010 1 365 100 100 LYS CB C 33.578 0.047 1 366 100 100 LYS N N 116.919 0.029 1 367 101 101 ALA H H 8.486 0.003 1 368 101 101 ALA CA C 54.847 0.043 1 369 101 101 ALA CB C 18.796 0.026 1 370 101 101 ALA N N 119.732 0.025 1 371 102 102 THR H H 7.716 0.006 1 372 102 102 THR CA C 62.297 0.047 1 373 102 102 THR CB C 69.664 0.011 1 374 102 102 THR N N 102.048 0.029 1 375 103 103 ASN H H 6.918 0.003 1 376 103 103 ASN CA C 52.662 0.014 1 377 103 103 ASN CB C 41.769 0.040 1 378 103 103 ASN N N 118.374 0.065 1 379 104 104 GLU H H 7.133 0.004 1 380 104 104 GLU CA C 57.964 0.000 1 381 104 104 GLU CB C 31.318 0.000 1 382 104 104 GLU N N 124.718 0.021 1 stop_ save_