data_25422 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the ferric form of the G41S mutant of Human Cytochrome c ; _BMRB_accession_number 25422 _BMRB_flat_file_name bmr25422.str _Entry_type original _Submission_date 2015-01-09 _Accession_date 2015-01-09 _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" 91 "13C chemical shifts" 277 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-10-07 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25420 'human Cyt c G41S mutant (ferrous)' 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 (ferric)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human Cyt c G41S mutant (ferric)' $hCyt_c_G41S 'c type heme' $entity_HEC 'FE (III) ION' $entity_FE 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 2015-10-14 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 7.62e-68 BMRB 25420 hCyt_c_G41S 100.00 104 100.00 100.00 9.38e-69 PDB 1J3S "Solution Structure Of Reduced Recombinant Human Cytochrome C" 100.00 104 99.04 99.04 7.62e-68 PDB 3NWV "Human Cytochrome C G41s" 100.00 104 100.00 100.00 9.38e-69 PDB 3ZCF "Structure Of Recombinant Human Cytochrome C" 100.00 104 99.04 99.04 7.62e-68 PDB 3ZOO "Structure Of The Y46f Mutant Of Human Cytochrome C" 100.00 104 98.08 99.04 2.53e-67 DBJ BAG34778 "unnamed protein product [Homo sapiens]" 100.00 105 99.04 99.04 7.69e-68 DBJ BAH24118 "cytochrome c, somatic [synthetic construct]" 100.00 105 99.04 99.04 7.69e-68 EMBL CAD28485 "hypothetical protein [Homo sapiens]" 100.00 105 99.04 99.04 7.69e-68 EMBL CAG46972 "CYCS [Homo sapiens]" 100.00 105 99.04 99.04 7.69e-68 EMBL CAH89483 "hypothetical protein [Pongo abelii]" 100.00 105 99.04 99.04 7.69e-68 EMBL CAL38091 "hypothetical protein [synthetic construct]" 100.00 105 99.04 99.04 7.69e-68 EMBL CAL38301 "hypothetical protein, partial [synthetic construct]" 100.00 105 99.04 99.04 7.69e-68 GB AAA35732 "cytochrome c [Homo sapiens]" 100.00 105 99.04 99.04 7.69e-68 GB AAH05299 "Cytochrome c, somatic [Homo sapiens]" 100.00 105 99.04 99.04 7.69e-68 GB AAH08475 "Cytochrome c, somatic [Homo sapiens]" 100.00 105 99.04 99.04 7.69e-68 GB AAH08477 "Cytochrome c, somatic [Homo sapiens]" 100.00 105 99.04 99.04 7.69e-68 GB AAH09578 "Cytochrome c, somatic [Homo sapiens]" 100.00 105 99.04 99.04 7.69e-68 PRF 630485A "cytochrome c" 100.00 104 99.04 99.04 7.62e-68 REF NP_001065289 "cytochrome c [Pan troglodytes]" 100.00 105 99.04 99.04 7.69e-68 REF NP_001124639 "cytochrome c [Pongo abelii]" 100.00 105 99.04 99.04 7.69e-68 REF NP_061820 "cytochrome c [Homo sapiens]" 100.00 105 99.04 99.04 7.69e-68 REF XP_001140708 "PREDICTED: cytochrome c [Pan troglodytes]" 100.00 105 99.04 99.04 7.69e-68 REF XP_002803395 "PREDICTED: cytochrome c-like [Macaca mulatta]" 100.00 105 98.08 98.08 3.66e-67 SP P00002 "RecName: Full=Cytochrome c" 100.00 105 98.08 98.08 3.66e-67 SP P99998 "RecName: Full=Cytochrome c" 100.00 105 99.04 99.04 7.69e-68 SP P99999 "RecName: Full=Cytochrome c" 100.00 105 99.04 99.04 7.69e-68 SP Q52V08 "RecName: Full=Cytochrome c" 100.00 105 98.08 98.08 3.66e-67 SP Q5RFH4 "RecName: Full=Cytochrome c" 100.00 105 99.04 99.04 7.69e-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_FE _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_FE (FE (III) ION)" _BMRB_code FE _PDB_code FE _Molecular_mass 55.845 _Mol_charge 3 _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 . 3 . ? 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_MddNMR _Saveframe_category software _Name MddNMR _Version . loop_ _Vendor _Address _Electronic_address 'V. Orekhov' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _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_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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' '3D HNCO' 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 (ferric)' _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 C C 168.049 0.000 1 2 1 1 GLY CA C 42.628 0.000 1 3 2 2 ASP H H 9.295 0.005 1 4 2 2 ASP C C 175.654 0.000 1 5 2 2 ASP CA C 52.833 0.061 1 6 2 2 ASP CB C 42.458 0.088 1 7 2 2 ASP N N 124.555 0.023 1 8 3 3 VAL H H 8.437 0.003 1 9 3 3 VAL C C 177.338 0.000 1 10 3 3 VAL CA C 66.144 0.008 1 11 3 3 VAL CB C 31.931 0.006 1 12 3 3 VAL N N 123.513 0.011 1 13 4 4 GLU H H 7.928 0.004 1 14 4 4 GLU C C 180.117 0.000 1 15 4 4 GLU CA C 59.147 0.060 1 16 4 4 GLU CB C 28.464 0.014 1 17 4 4 GLU N N 120.456 0.016 1 18 5 5 LYS H H 7.913 0.003 1 19 5 5 LYS C C 180.504 0.000 1 20 5 5 LYS CA C 59.585 0.051 1 21 5 5 LYS CB C 32.493 0.063 1 22 5 5 LYS N N 120.984 0.012 1 23 6 6 GLY H H 8.472 0.006 1 24 6 6 GLY C C 173.937 0.000 1 25 6 6 GLY CA C 46.413 0.035 1 26 6 6 GLY N N 106.967 0.085 1 27 7 7 LYS H H 7.829 0.003 1 28 7 7 LYS C C 177.509 0.000 1 29 7 7 LYS CA C 59.202 0.060 1 30 7 7 LYS CB C 32.114 0.008 1 31 7 7 LYS N N 124.124 0.018 1 32 8 8 LYS H H 6.720 0.006 1 33 8 8 LYS C C 179.168 0.000 1 34 8 8 LYS CA C 59.561 0.029 1 35 8 8 LYS CB C 31.727 0.024 1 36 8 8 LYS N N 116.845 0.021 1 37 9 9 ILE H H 7.332 0.006 1 38 9 9 ILE C C 176.762 0.000 1 39 9 9 ILE CA C 64.730 0.010 1 40 9 9 ILE CB C 37.214 0.033 1 41 9 9 ILE N N 119.034 0.007 1 42 10 10 PHE H H 8.263 0.004 1 43 10 10 PHE C C 178.846 0.000 1 44 10 10 PHE CA C 62.391 0.023 1 45 10 10 PHE CB C 39.283 0.015 1 46 10 10 PHE N N 120.533 0.014 1 47 11 11 ILE H H 8.802 0.003 1 48 11 11 ILE C C 178.968 0.000 1 49 11 11 ILE CA C 65.792 0.008 1 50 11 11 ILE CB C 37.817 0.042 1 51 11 11 ILE N N 121.724 0.020 1 52 12 12 MET H H 7.812 0.005 1 53 12 12 MET C C 177.854 0.000 1 54 12 12 MET CA C 58.444 0.009 1 55 12 12 MET CB C 33.446 0.040 1 56 12 12 MET N N 117.279 0.018 1 57 13 13 LYS H H 8.370 0.004 1 58 13 13 LYS C C 176.523 0.000 1 59 13 13 LYS CA C 56.574 0.025 1 60 13 13 LYS CB C 33.992 0.070 1 61 13 13 LYS N N 112.341 0.015 1 62 14 14 CYS H H 7.721 0.006 1 63 14 14 CYS C C 179.087 0.000 1 64 14 14 CYS CA C 54.174 0.097 1 65 14 14 CYS CB C 37.109 0.037 1 66 14 14 CYS N N 114.195 0.055 1 67 15 15 SER H H 7.918 0.006 1 68 15 15 SER C C 175.802 0.000 1 69 15 15 SER CA C 62.397 0.091 1 70 15 15 SER CB C 63.497 0.042 1 71 15 15 SER N N 116.471 0.039 1 72 16 16 GLN H H 9.966 0.004 1 73 16 16 GLN C C 178.047 0.000 1 74 16 16 GLN CA C 59.215 0.076 1 75 16 16 GLN CB C 28.448 0.015 1 76 16 16 GLN N N 122.744 0.034 1 77 17 17 CYS H H 9.511 0.005 1 78 17 17 CYS C C 176.193 0.000 1 79 17 17 CYS CA C 58.117 0.041 1 80 17 17 CYS CB C 36.131 0.025 1 81 17 17 CYS N N 113.399 0.015 1 82 18 18 HIS H H 10.954 0.005 1 83 18 18 HIS C C 177.107 0.000 1 84 18 18 HIS CA C 77.562 0.052 1 85 18 18 HIS CB C 26.400 0.031 1 86 18 18 HIS N N 118.568 0.012 1 87 19 19 THR H H 10.558 0.003 1 88 19 19 THR C C 176.044 0.000 1 89 19 19 THR CA C 60.790 0.039 1 90 19 19 THR CB C 72.677 0.026 1 91 19 19 THR N N 113.718 0.024 1 92 20 20 VAL H H 8.804 0.003 1 93 20 20 VAL CA C 62.139 0.000 1 94 20 20 VAL CB C 34.420 0.000 1 95 20 20 VAL N N 111.491 0.082 1 96 21 21 GLU C C 178.044 0.000 1 97 21 21 GLU CA C 57.073 0.032 1 98 21 21 GLU CB C 30.135 0.010 1 99 22 22 LYS H H 8.979 0.007 1 100 22 22 LYS C C 177.989 0.000 1 101 22 22 LYS CA C 58.185 0.070 1 102 22 22 LYS CB C 31.284 0.023 1 103 22 22 LYS N N 126.677 0.035 1 104 23 23 GLY H H 9.353 0.008 1 105 23 23 GLY C C 174.918 0.000 1 106 23 23 GLY CA C 45.303 0.055 1 107 23 23 GLY N N 117.877 0.046 1 108 24 24 GLY H H 8.118 0.014 1 109 24 24 GLY C C 172.698 0.000 1 110 24 24 GLY CA C 44.690 0.028 1 111 24 24 GLY N N 107.724 0.028 1 112 25 25 LYS H H 8.713 0.003 1 113 25 25 LYS C C 179.349 0.000 1 114 25 25 LYS CA C 56.146 0.038 1 115 25 25 LYS CB C 33.395 0.014 1 116 25 25 LYS N N 118.855 0.027 1 117 26 26 HIS H H 8.743 0.003 1 118 26 26 HIS C C 175.742 0.000 1 119 26 26 HIS CA C 56.224 0.025 1 120 26 26 HIS CB C 30.705 0.030 1 121 26 26 HIS N N 121.926 0.016 1 122 27 27 LYS H H 8.145 0.005 1 123 27 27 LYS CA C 55.373 0.000 1 124 27 27 LYS CB C 32.288 0.000 1 125 27 27 LYS N N 126.047 0.020 1 126 28 28 THR C C 173.553 0.000 1 127 28 28 THR CA C 66.200 0.000 1 128 28 28 THR CB C 68.853 0.000 1 129 29 29 GLY H H 7.277 0.007 1 130 29 29 GLY N N 103.703 0.036 1 131 30 30 PRO C C 178.041 0.000 1 132 30 30 PRO CA C 60.405 0.000 1 133 30 30 PRO CB C 29.879 0.000 1 134 31 31 ASN H H 11.388 0.007 1 135 31 31 ASN C C 176.947 0.000 1 136 31 31 ASN CA C 56.203 0.056 1 137 31 31 ASN CB C 41.213 0.003 1 138 31 31 ASN N N 127.021 0.110 1 139 32 32 LEU H H 9.425 0.003 1 140 32 32 LEU C C 175.479 0.000 1 141 32 32 LEU CA C 54.307 0.070 1 142 32 32 LEU CB C 44.508 0.031 1 143 32 32 LEU N N 121.823 0.035 1 144 33 33 HIS H H 7.974 0.012 1 145 33 33 HIS C C 178.916 0.000 1 146 33 33 HIS CA C 63.119 0.023 1 147 33 33 HIS CB C 31.843 0.047 1 148 33 33 HIS N N 119.737 0.041 1 149 34 34 GLY H H 8.866 0.003 1 150 34 34 GLY C C 174.216 0.000 1 151 34 34 GLY CA C 45.661 0.059 1 152 34 34 GLY N N 111.484 0.016 1 153 35 35 LEU H H 6.880 0.008 1 154 35 35 LEU C C 177.261 0.000 1 155 35 35 LEU CA C 57.866 0.044 1 156 35 35 LEU CB C 44.453 0.027 1 157 35 35 LEU N N 116.909 0.027 1 158 36 36 PHE H H 8.548 0.003 1 159 36 36 PHE C C 177.696 0.000 1 160 36 36 PHE CA C 60.379 0.024 1 161 36 36 PHE CB C 37.152 0.011 1 162 36 36 PHE N N 112.195 0.014 1 163 37 37 GLY H H 8.922 0.003 1 164 37 37 GLY C C 172.966 0.000 1 165 37 37 GLY CA C 44.956 0.057 1 166 37 37 GLY N N 109.951 0.046 1 167 38 38 ARG H H 7.695 0.006 1 168 38 38 ARG C C 174.511 0.000 1 169 38 38 ARG CA C 54.291 0.048 1 170 38 38 ARG CB C 33.928 0.027 1 171 38 38 ARG N N 121.808 0.045 1 172 39 39 LYS H H 7.988 0.007 1 173 39 39 LYS CA C 59.475 0.000 1 174 39 39 LYS CB C 29.787 0.000 1 175 39 39 LYS N N 121.123 0.059 1 176 40 40 THR C C 175.657 0.000 1 177 40 40 THR CA C 61.393 0.000 1 178 40 40 THR CB C 69.757 0.000 1 179 41 41 SER H H 9.116 0.005 1 180 41 41 SER CA C 60.677 0.000 1 181 41 41 SER N N 111.037 0.062 1 182 42 42 GLN C C 176.160 0.000 1 183 42 42 GLN CA C 53.963 0.048 1 184 42 42 GLN CB C 29.396 0.015 1 185 43 43 ALA H H 7.575 0.005 1 186 43 43 ALA CA C 51.483 0.000 1 187 43 43 ALA CB C 18.686 0.000 1 188 43 43 ALA N N 125.119 0.020 1 189 44 44 PRO C C 177.354 0.000 1 190 45 45 GLY H H 8.881 0.009 1 191 45 45 GLY C C 172.439 0.000 1 192 45 45 GLY CA C 45.649 0.025 1 193 45 45 GLY N N 114.305 0.007 1 194 46 46 TYR H H 6.686 0.008 1 195 46 46 TYR C C 172.948 0.000 1 196 46 46 TYR CA C 56.785 0.037 1 197 46 46 TYR CB C 38.762 0.009 1 198 46 46 TYR N N 119.315 0.015 1 199 47 47 SER H H 6.484 0.005 1 200 47 47 SER C C 170.813 0.000 1 201 47 47 SER CA C 55.675 0.000 1 202 47 47 SER CB C 61.441 0.092 1 203 47 47 SER N N 122.336 0.022 1 204 48 48 TYR H H 7.644 0.006 1 205 48 48 TYR C C 177.633 0.000 1 206 48 48 TYR CA C 57.823 0.042 1 207 48 48 TYR CB C 40.645 0.039 1 208 48 48 TYR N N 124.806 0.076 1 209 49 49 THR H H 9.325 0.005 1 210 49 49 THR C C 175.791 0.000 1 211 49 49 THR CA C 61.864 0.037 1 212 49 49 THR CB C 71.250 0.032 1 213 49 49 THR N N 112.802 0.033 1 214 50 50 ALA H H 8.518 0.004 1 215 50 50 ALA C C 179.276 0.000 1 216 50 50 ALA CA C 54.666 0.016 1 217 50 50 ALA CB C 17.159 0.074 1 218 50 50 ALA N N 123.653 0.021 1 219 51 51 ALA H H 7.752 0.005 1 220 51 51 ALA C C 179.712 0.000 1 221 51 51 ALA CA C 55.230 0.005 1 222 51 51 ALA CB C 18.321 0.055 1 223 51 51 ALA N N 118.231 0.009 1 224 52 52 ASN H H 8.352 0.004 1 225 52 52 ASN C C 178.799 0.000 1 226 52 52 ASN CA C 57.918 0.053 1 227 52 52 ASN CB C 40.720 0.022 1 228 52 52 ASN N N 119.235 0.047 1 229 53 53 LYS H H 7.731 0.005 1 230 53 53 LYS CA C 59.225 0.000 1 231 53 53 LYS CB C 32.377 0.000 1 232 53 53 LYS N N 118.601 0.024 1 233 54 54 ASN C C 175.335 0.000 1 234 54 54 ASN CA C 53.458 0.000 1 235 54 54 ASN CB C 38.177 0.000 1 236 55 55 LYS H H 7.012 0.005 1 237 55 55 LYS N N 121.314 0.010 1 238 57 57 ILE C C 173.884 0.000 1 239 57 57 ILE CA C 57.940 0.000 1 240 57 57 ILE CB C 41.720 0.000 1 241 58 58 ILE H H 7.960 0.004 1 242 58 58 ILE C C 177.910 0.000 1 243 58 58 ILE CA C 58.022 0.062 1 244 58 58 ILE CB C 38.196 0.005 1 245 58 58 ILE N N 118.921 0.040 1 246 59 59 TRP H H 8.512 0.004 1 247 59 59 TRP HE1 H 9.503 0.000 1 248 59 59 TRP C C 175.239 0.000 1 249 59 59 TRP CA C 56.987 0.037 1 250 59 59 TRP CB C 30.018 0.022 1 251 59 59 TRP N N 130.297 0.012 1 252 59 59 TRP NE1 N 125.748 0.000 1 253 60 60 GLY H H 7.465 0.004 1 254 60 60 GLY C C 171.549 0.000 1 255 60 60 GLY CA C 44.294 0.037 1 256 60 60 GLY N N 110.344 0.015 1 257 61 61 GLU H H 9.415 0.003 1 258 61 61 GLU C C 177.041 0.000 1 259 61 61 GLU CA C 61.666 0.048 1 260 61 61 GLU CB C 29.341 0.013 1 261 61 61 GLU N N 120.306 0.013 1 262 62 62 ASP H H 8.241 0.003 1 263 62 62 ASP C C 179.251 0.000 1 264 62 62 ASP CA C 56.966 0.052 1 265 62 62 ASP CB C 39.340 0.011 1 266 62 62 ASP N N 115.244 0.007 1 267 63 63 THR H H 8.098 0.004 1 268 63 63 THR C C 177.922 0.000 1 269 63 63 THR CA C 63.666 0.029 1 270 63 63 THR CB C 68.925 0.033 1 271 63 63 THR N N 113.304 0.018 1 272 64 64 LEU H H 8.405 0.004 1 273 64 64 LEU C C 178.228 0.000 1 274 64 64 LEU CA C 58.132 0.069 1 275 64 64 LEU CB C 41.924 0.050 1 276 64 64 LEU N N 120.113 0.005 1 277 65 65 MET H H 7.513 0.004 1 278 65 65 MET C C 177.428 0.000 1 279 65 65 MET CA C 57.941 0.035 1 280 65 65 MET CB C 30.671 0.018 1 281 65 65 MET N N 118.734 0.048 1 282 66 66 GLU H H 6.608 0.006 1 283 66 66 GLU C C 179.088 0.000 1 284 66 66 GLU CA C 58.211 0.072 1 285 66 66 GLU CB C 29.685 0.012 1 286 66 66 GLU N N 117.525 0.020 1 287 67 67 TYR H H 8.022 0.004 1 288 67 67 TYR C C 177.083 0.000 1 289 67 67 TYR CA C 60.334 0.018 1 290 67 67 TYR CB C 40.728 0.025 1 291 67 67 TYR N N 121.284 0.029 1 292 68 68 LEU H H 7.907 0.005 1 293 68 68 LEU C C 176.479 0.000 1 294 68 68 LEU CA C 55.429 0.050 1 295 68 68 LEU CB C 40.791 0.019 1 296 68 68 LEU N N 110.355 0.028 1 297 69 69 GLU H H 6.647 0.007 1 298 69 69 GLU C C 176.347 0.000 1 299 69 69 GLU CA C 58.712 0.015 1 300 69 69 GLU CB C 29.844 0.018 1 301 69 69 GLU N N 119.003 0.029 1 302 70 70 ASN H H 6.561 0.006 1 303 70 70 ASN CA C 52.188 0.000 1 304 70 70 ASN CB C 37.380 0.000 1 305 70 70 ASN N N 105.024 0.012 1 306 71 71 PRO C C 178.480 0.000 1 307 71 71 PRO CA C 67.965 0.022 1 308 71 71 PRO CB C 33.877 0.044 1 309 72 72 LYS H H 9.399 0.003 1 310 72 72 LYS C C 178.405 0.000 1 311 72 72 LYS CA C 59.204 0.055 1 312 72 72 LYS CB C 32.711 0.026 1 313 72 72 LYS N N 115.705 0.025 1 314 73 73 LYS H H 7.686 0.005 1 315 73 73 LYS C C 177.719 0.000 1 316 73 73 LYS CA C 58.154 0.034 1 317 73 73 LYS CB C 33.580 0.062 1 318 73 73 LYS N N 119.648 0.023 1 319 74 74 TYR H H 8.031 0.004 1 320 74 74 TYR C C 176.423 0.000 1 321 74 74 TYR CA C 61.687 0.065 1 322 74 74 TYR CB C 40.489 0.018 1 323 74 74 TYR N N 120.389 0.019 1 324 75 75 ILE H H 9.409 0.004 1 325 75 75 ILE CA C 59.533 0.000 1 326 75 75 ILE CB C 38.293 0.000 1 327 75 75 ILE N N 115.354 0.041 1 328 76 76 PRO C C 179.435 0.000 1 329 76 76 PRO CA C 64.509 0.067 1 330 76 76 PRO CB C 31.531 0.000 1 331 77 77 GLY H H 9.223 0.007 1 332 77 77 GLY C C 176.006 0.000 1 333 77 77 GLY CA C 44.881 0.015 1 334 77 77 GLY N N 111.699 0.017 1 335 78 78 THR H H 8.910 0.004 1 336 78 78 THR C C 173.143 0.000 1 337 78 78 THR CA C 61.980 0.035 1 338 78 78 THR CB C 70.534 0.023 1 339 78 78 THR N N 115.572 0.009 1 340 79 79 LYS H H 7.860 0.005 1 341 79 79 LYS C C 174.772 0.000 1 342 79 79 LYS CA C 55.321 0.000 1 343 79 79 LYS CB C 31.520 0.031 1 344 79 79 LYS N N 122.507 0.037 1 345 80 80 MET H H 9.019 0.002 1 346 80 80 MET N N 122.911 0.029 1 347 81 81 ILE C C 175.520 0.000 1 348 81 81 ILE CA C 60.618 0.031 1 349 81 81 ILE CB C 35.586 0.026 1 350 82 82 PHE H H 9.061 0.003 1 351 82 82 PHE C C 175.137 0.000 1 352 82 82 PHE CA C 58.875 0.025 1 353 82 82 PHE CB C 41.382 0.027 1 354 82 82 PHE N N 126.308 0.023 1 355 83 83 VAL H H 8.072 0.005 1 356 83 83 VAL CA C 65.234 0.000 1 357 83 83 VAL CB C 31.692 0.000 1 358 83 83 VAL N N 126.936 0.016 1 359 84 84 GLY C C 171.694 0.000 1 360 84 84 GLY CA C 43.133 0.020 1 361 85 85 ILE H H 7.800 0.006 1 362 85 85 ILE C C 174.693 0.000 1 363 85 85 ILE CA C 59.353 0.074 1 364 85 85 ILE CB C 39.334 0.020 1 365 85 85 ILE N N 120.392 0.032 1 366 86 86 LYS H H 8.257 0.005 1 367 86 86 LYS C C 178.568 0.000 1 368 86 86 LYS CA C 58.789 0.047 1 369 86 86 LYS CB C 32.536 0.005 1 370 86 86 LYS N N 127.549 0.013 1 371 87 87 LYS H H 8.178 0.006 1 372 87 87 LYS C C 177.586 0.000 1 373 87 87 LYS CA C 56.937 0.045 1 374 87 87 LYS CB C 32.558 0.024 1 375 87 87 LYS N N 120.211 0.025 1 376 88 88 LYS H H 8.955 0.006 1 377 88 88 LYS C C 177.678 0.000 1 378 88 88 LYS CA C 60.439 0.065 1 379 88 88 LYS CB C 32.116 0.092 1 380 88 88 LYS N N 129.627 0.026 1 381 89 89 GLU H H 9.166 0.001 1 382 89 89 GLU C C 177.684 0.000 1 383 89 89 GLU CA C 59.784 0.038 1 384 89 89 GLU CB C 28.806 0.060 1 385 89 89 GLU N N 117.854 0.009 1 386 90 90 GLU H H 5.960 0.007 1 387 90 90 GLU C C 178.521 0.000 1 388 90 90 GLU CA C 58.062 0.035 1 389 90 90 GLU CB C 29.699 0.018 1 390 90 90 GLU N N 116.084 0.021 1 391 91 91 ARG H H 6.965 0.006 1 392 91 91 ARG C C 177.033 0.000 1 393 91 91 ARG CA C 60.988 0.005 1 394 91 91 ARG CB C 31.108 0.024 1 395 91 91 ARG N N 116.886 0.054 1 396 92 92 ALA H H 8.269 0.003 1 397 92 92 ALA C C 180.860 0.000 1 398 92 92 ALA CA C 55.260 0.027 1 399 92 92 ALA CB C 17.630 0.019 1 400 92 92 ALA N N 119.780 0.009 1 401 93 93 ASP H H 7.839 0.003 1 402 93 93 ASP C C 177.370 0.000 1 403 93 93 ASP CA C 58.034 0.032 1 404 93 93 ASP CB C 39.299 0.012 1 405 93 93 ASP N N 121.982 0.021 1 406 94 94 LEU H H 7.614 0.004 1 407 94 94 LEU C C 177.881 0.000 1 408 94 94 LEU CA C 57.894 0.025 1 409 94 94 LEU CB C 40.574 0.040 1 410 94 94 LEU N N 120.629 0.015 1 411 95 95 ILE H H 8.304 0.004 1 412 95 95 ILE C C 175.863 0.000 1 413 95 95 ILE CA C 66.237 0.010 1 414 95 95 ILE CB C 37.448 0.023 1 415 95 95 ILE N N 119.448 0.017 1 416 96 96 ALA H H 7.547 0.004 1 417 96 96 ALA C C 180.649 0.000 1 418 96 96 ALA CA C 54.810 0.019 1 419 96 96 ALA CB C 16.930 0.072 1 420 96 96 ALA N N 122.410 0.006 1 421 97 97 TYR H H 7.714 0.004 1 422 97 97 TYR C C 176.004 0.000 1 423 97 97 TYR CA C 61.600 0.027 1 424 97 97 TYR CB C 36.937 0.025 1 425 97 97 TYR N N 117.974 0.019 1 426 98 98 LEU H H 8.523 0.004 1 427 98 98 LEU C C 178.785 0.000 1 428 98 98 LEU CA C 57.496 0.015 1 429 98 98 LEU CB C 41.500 0.015 1 430 98 98 LEU N N 118.681 0.009 1 431 99 99 LYS H H 8.627 0.003 1 432 99 99 LYS C C 176.646 0.000 1 433 99 99 LYS CA C 59.133 0.052 1 434 99 99 LYS CB C 31.925 0.037 1 435 99 99 LYS N N 123.741 0.048 1 436 100 100 LYS H H 6.508 0.007 1 437 100 100 LYS C C 178.602 0.000 1 438 100 100 LYS CA C 57.977 0.056 1 439 100 100 LYS CB C 33.317 0.022 1 440 100 100 LYS N N 116.744 0.019 1 441 101 101 ALA H H 8.477 0.003 1 442 101 101 ALA C C 179.943 0.000 1 443 101 101 ALA CA C 54.744 0.012 1 444 101 101 ALA CB C 18.590 0.067 1 445 101 101 ALA N N 119.588 0.023 1 446 102 102 THR H H 7.755 0.007 1 447 102 102 THR C C 173.062 0.000 1 448 102 102 THR CA C 62.346 0.001 1 449 102 102 THR CB C 69.680 0.009 1 450 102 102 THR N N 101.944 0.041 1 451 103 103 ASN H H 6.943 0.008 1 452 103 103 ASN C C 173.903 0.000 1 453 103 103 ASN CA C 52.650 0.033 1 454 103 103 ASN CB C 41.529 0.018 1 455 103 103 ASN N N 118.287 0.033 1 456 104 104 GLU H H 7.180 0.012 1 457 104 104 GLU CA C 57.865 0.000 1 458 104 104 GLU CB C 31.015 0.000 1 459 104 104 GLU N N 124.714 0.030 1 stop_ save_