data_25418 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human Cytochrome c WT ferric form (oxidized) ; _BMRB_accession_number 25418 _BMRB_flat_file_name bmr25418.str _Entry_type original _Submission_date 2015-01-07 _Accession_date 2015-01-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone 1H, 13C, and 15N Chemical Shift Assignments for ferric Human Cytochrome c' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Karsisiotis 'Andreas Ioannis' . . 2 Worrall Jonathan A.R. . 3 Deacon Oliver M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 101 "13C chemical shifts" 193 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-10-07 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25420 'Human Cytochrome c G41S mutant (ferrous)' 25422 'Human Cytochrome c G41S mutant (ferric)' 5406 'Backbone 1H, 13C, and 15N Chemical Shift Assignments for ferrous Human Cytochrome c' 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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human Cyt c' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human Cyt c' $hCyt_c_WT 'human Cyt c' $entity_HEC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hCyt_c_WT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hCyt_c_WT _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GDVEKGKKIFIMKCSQCHTV EKGGKHKTGPNLHGLFGRKT GQAPGYSYTAANKNKGIIWG EDTLMEYLENPKKYIPGTKM IFVGIKKKEERADLIAYLKK ATNE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ASP 3 3 VAL 4 4 GLU 5 5 LYS 6 6 GLY 7 7 LYS 8 8 LYS 9 9 ILE 10 10 PHE 11 11 ILE 12 12 MET 13 13 LYS 14 14 CYS 15 15 SER 16 16 GLN 17 17 CYS 18 18 HIS 19 19 THR 20 20 VAL 21 21 GLU 22 22 LYS 23 23 GLY 24 24 GLY 25 25 LYS 26 26 HIS 27 27 LYS 28 28 THR 29 29 GLY 30 30 PRO 31 31 ASN 32 32 LEU 33 33 HIS 34 34 GLY 35 35 LEU 36 36 PHE 37 37 GLY 38 38 ARG 39 39 LYS 40 40 THR 41 41 GLY 42 42 GLN 43 43 ALA 44 44 PRO 45 45 GLY 46 46 TYR 47 47 SER 48 48 TYR 49 49 THR 50 50 ALA 51 51 ALA 52 52 ASN 53 53 LYS 54 54 ASN 55 55 LYS 56 56 GLY 57 57 ILE 58 58 ILE 59 59 TRP 60 60 GLY 61 61 GLU 62 62 ASP 63 63 THR 64 64 LEU 65 65 MET 66 66 GLU 67 67 TYR 68 68 LEU 69 69 GLU 70 70 ASN 71 71 PRO 72 72 LYS 73 73 LYS 74 74 TYR 75 75 ILE 76 76 PRO 77 77 GLY 78 78 THR 79 79 LYS 80 80 MET 81 81 ILE 82 82 PHE 83 83 VAL 84 84 GLY 85 85 ILE 86 86 LYS 87 87 LYS 88 88 LYS 89 89 GLU 90 90 GLU 91 91 ARG 92 92 ALA 93 93 ASP 94 94 LEU 95 95 ILE 96 96 ALA 97 97 TYR 98 98 LEU 99 99 LYS 100 100 LYS 101 101 ALA 102 102 THR 103 103 ASN 104 104 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 25420 hCyt_c_G41S 100.00 104 99.04 99.04 7.62e-68 BMRB 25422 hCyt_c_G41S 100.00 104 99.04 99.04 7.62e-68 PDB 1J3S "Solution Structure Of Reduced Recombinant Human Cytochrome C" 100.00 104 100.00 100.00 2.17e-68 PDB 3NWV "Human Cytochrome C G41s" 100.00 104 99.04 99.04 7.62e-68 PDB 3ZCF "Structure Of Recombinant Human Cytochrome C" 100.00 104 100.00 100.00 2.17e-68 PDB 3ZOO "Structure Of The Y46f Mutant Of Human Cytochrome C" 100.00 104 99.04 100.00 6.00e-68 DBJ BAG34778 "unnamed protein product [Homo sapiens]" 100.00 105 100.00 100.00 1.80e-68 DBJ BAH24118 "cytochrome c, somatic [synthetic construct]" 100.00 105 100.00 100.00 1.80e-68 EMBL CAD28485 "hypothetical protein [Homo sapiens]" 100.00 105 100.00 100.00 1.80e-68 EMBL CAG46972 "CYCS [Homo sapiens]" 100.00 105 100.00 100.00 1.80e-68 EMBL CAH89483 "hypothetical protein [Pongo abelii]" 100.00 105 100.00 100.00 1.80e-68 EMBL CAL38091 "hypothetical protein [synthetic construct]" 100.00 105 100.00 100.00 1.80e-68 EMBL CAL38301 "hypothetical protein, partial [synthetic construct]" 100.00 105 100.00 100.00 1.80e-68 GB AAA35732 "cytochrome c [Homo sapiens]" 100.00 105 100.00 100.00 1.80e-68 GB AAH05299 "Cytochrome c, somatic [Homo sapiens]" 100.00 105 100.00 100.00 1.80e-68 GB AAH08475 "Cytochrome c, somatic [Homo sapiens]" 100.00 105 100.00 100.00 1.80e-68 GB AAH08477 "Cytochrome c, somatic [Homo sapiens]" 100.00 105 100.00 100.00 1.80e-68 GB AAH09578 "Cytochrome c, somatic [Homo sapiens]" 100.00 105 100.00 100.00 1.80e-68 PRF 630485A "cytochrome c" 100.00 104 100.00 100.00 2.17e-68 REF NP_001065289 "cytochrome c [Pan troglodytes]" 100.00 105 100.00 100.00 1.80e-68 REF NP_001124639 "cytochrome c [Pongo abelii]" 100.00 105 100.00 100.00 1.80e-68 REF NP_061820 "cytochrome c [Homo sapiens]" 100.00 105 100.00 100.00 1.80e-68 REF XP_001110791 "PREDICTED: cytochrome c-like [Macaca mulatta]" 100.00 114 97.12 97.12 4.15e-66 REF XP_001140708 "PREDICTED: cytochrome c [Pan troglodytes]" 100.00 105 100.00 100.00 1.80e-68 SP P00002 "RecName: Full=Cytochrome c" 100.00 105 99.04 99.04 9.26e-68 SP P99998 "RecName: Full=Cytochrome c" 100.00 105 100.00 100.00 1.80e-68 SP P99999 "RecName: Full=Cytochrome c" 100.00 105 100.00 100.00 1.80e-68 SP Q52V08 "RecName: Full=Cytochrome c" 100.00 105 99.04 99.04 9.26e-68 SP Q5RFH4 "RecName: Full=Cytochrome c" 100.00 105 100.00 100.00 1.80e-68 stop_ save_ ############# # Ligands # ############# save_HEC _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hCyt_c_WT 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_WT 'recombinant technology' . Escherichia coli 'BL21(DE3) RIL' pUC19Amp stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_HCC_WT_293K _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_WT 1 mM '[U-100% 15N]' $entity_HEC 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % U-2H 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 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_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_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'UltraShield Plus' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $HCC_WT_293K save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $HCC_WT_293K save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $HCC_WT_293K save_ ####################### # Sample conditions # ####################### save_293K _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 293 . 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 4.692 na indirect . . . 0.251449530 water H 1 protons ppm 4.692 internal direct . . . 1.000000000 water N 15 protons ppm 4.692 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $HCC_WT_293K stop_ _Sample_conditions_label $293K _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'human Cyt c' _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 40.338 0.021 1 2 2 2 ASP H H 9.333 0.005 1 3 2 2 ASP CA C 50.163 0.014 1 4 2 2 ASP CB C 39.765 0.086 1 5 2 2 ASP N N 124.577 0.056 1 6 3 3 VAL H H 8.444 0.003 1 7 3 3 VAL CA C 63.413 0.007 1 8 3 3 VAL CB C 29.374 0.020 1 9 3 3 VAL N N 123.689 0.061 1 10 4 4 GLU H H 7.969 0.003 1 11 4 4 GLU CA C 56.502 0.041 1 12 4 4 GLU CB C 25.907 0.026 1 13 4 4 GLU N N 120.426 0.073 1 14 5 5 LYS H H 7.951 0.003 1 15 5 5 LYS CA C 56.883 0.054 1 16 5 5 LYS CB C 29.817 0.008 1 17 5 5 LYS N N 121.084 0.038 1 18 6 6 GLY H H 8.525 0.003 1 19 6 6 GLY CA C 43.874 0.011 1 20 6 6 GLY N N 107.056 0.008 1 21 7 7 LYS H H 7.892 0.003 1 22 7 7 LYS CA C 56.582 0.009 1 23 7 7 LYS CB C 29.557 0.003 1 24 7 7 LYS N N 124.105 0.047 1 25 8 8 LYS H H 6.807 0.004 1 26 8 8 LYS CA C 56.912 0.055 1 27 8 8 LYS CB C 29.117 0.048 1 28 8 8 LYS N N 117.065 0.050 1 29 9 9 ILE H H 7.435 0.004 1 30 9 9 ILE CA C 62.101 0.017 1 31 9 9 ILE CB C 34.615 0.022 1 32 9 9 ILE N N 119.050 0.051 1 33 10 10 PHE H H 8.329 0.003 1 34 10 10 PHE CA C 59.720 0.056 1 35 10 10 PHE CB C 36.764 0.028 1 36 10 10 PHE N N 120.501 0.026 1 37 11 11 ILE H H 8.891 0.002 1 38 11 11 ILE CA C 63.103 0.030 1 39 11 11 ILE CB C 35.190 0.018 1 40 11 11 ILE N N 121.783 0.061 1 41 12 12 MET H H 7.905 0.004 1 42 12 12 MET CA C 55.783 0.019 1 43 12 12 MET CB C 30.834 0.000 1 44 12 12 MET N N 117.312 0.041 1 45 13 13 LYS H H 8.458 0.004 1 46 13 13 LYS CA C 53.999 0.023 1 47 13 13 LYS CB C 31.537 0.068 1 48 13 13 LYS N N 112.476 0.038 1 49 14 14 CYS H H 7.812 0.002 1 50 14 14 CYS CA C 51.786 0.024 1 51 14 14 CYS CB C 34.751 0.025 1 52 14 14 CYS N N 114.414 0.034 1 53 15 15 SER H H 7.989 0.002 1 54 15 15 SER CA C 59.701 0.085 1 55 15 15 SER CB C 60.847 0.046 1 56 15 15 SER N N 116.408 0.042 1 57 16 16 GLN H H 9.959 0.002 1 58 16 16 GLN HE21 H 7.472 0.000 1 59 16 16 GLN HE22 H 6.739 0.000 1 60 16 16 GLN CA C 56.543 0.039 1 61 16 16 GLN CB C 25.836 0.015 1 62 16 16 GLN N N 122.745 0.058 1 63 16 16 GLN NE2 N 111.303 0.004 1 64 17 17 CYS H H 9.438 0.001 1 65 17 17 CYS CA C 55.347 0.024 1 66 17 17 CYS CB C 33.055 0.038 1 67 17 17 CYS N N 113.524 0.035 1 68 18 18 HIS H H 10.809 0.003 1 69 18 18 HIS CA C 74.197 0.035 1 70 18 18 HIS CB C 24.246 0.040 1 71 18 18 HIS N N 118.410 0.037 1 72 19 19 THR H H 10.533 0.001 1 73 19 19 THR CA C 58.186 0.056 1 74 19 19 THR CB C 70.024 0.031 1 75 19 19 THR N N 113.727 0.034 1 76 20 20 VAL H H 8.857 0.001 1 77 20 20 VAL CA C 59.463 0.000 1 78 20 20 VAL CB C 31.847 0.000 1 79 20 20 VAL N N 111.918 0.022 1 80 21 21 GLU CA C 54.429 0.019 1 81 21 21 GLU CB C 27.642 0.037 1 82 22 22 LYS H H 8.949 0.003 1 83 22 22 LYS CA C 55.644 0.026 1 84 22 22 LYS CB C 28.644 0.022 1 85 22 22 LYS N N 126.932 0.050 1 86 23 23 GLY H H 9.315 0.002 1 87 23 23 GLY CA C 42.668 0.031 1 88 23 23 GLY N N 117.914 0.041 1 89 24 24 GLY H H 8.190 0.001 1 90 24 24 GLY CA C 42.093 0.024 1 91 24 24 GLY N N 107.910 0.024 1 92 25 25 LYS H H 8.710 0.001 1 93 25 25 LYS CA C 53.577 0.090 1 94 25 25 LYS CB C 30.737 0.006 1 95 25 25 LYS N N 118.947 0.063 1 96 26 26 HIS H H 8.748 0.001 1 97 26 26 HIS CA C 53.669 0.031 1 98 26 26 HIS CB C 28.080 0.019 1 99 26 26 HIS N N 122.153 0.049 1 100 27 27 LYS H H 8.039 0.002 1 101 27 27 LYS CA C 52.532 0.000 1 102 27 27 LYS CB C 29.398 0.000 1 103 27 27 LYS N N 126.116 0.039 1 104 28 28 THR CA C 63.453 0.002 1 105 28 28 THR CB C 66.055 0.096 1 106 29 29 GLY H H 7.087 0.004 1 107 29 29 GLY CA C 34.504 0.000 1 108 29 29 GLY N N 103.402 0.022 1 109 30 30 PRO CA C 57.617 0.063 1 110 30 30 PRO CB C 26.863 0.031 1 111 31 31 ASN H H 11.597 0.003 1 112 31 31 ASN CA C 53.501 0.062 1 113 31 31 ASN CB C 38.452 0.008 1 114 31 31 ASN N N 127.491 0.044 1 115 32 32 LEU H H 9.489 0.002 1 116 32 32 LEU CA C 51.677 0.016 1 117 32 32 LEU CB C 41.681 0.009 1 118 32 32 LEU N N 122.119 0.052 1 119 33 33 HIS H H 8.013 0.008 1 120 33 33 HIS CA C 58.035 0.000 1 121 33 33 HIS CB C 25.986 0.000 1 122 33 33 HIS N N 120.296 0.057 1 123 34 34 GLY H H 8.866 0.004 1 124 34 34 GLY CA C 43.184 0.036 1 125 34 34 GLY N N 115.227 0.000 1 126 35 35 LEU H H 6.989 0.002 1 127 35 35 LEU CA C 55.355 0.023 1 128 35 35 LEU CB C 41.578 0.003 1 129 35 35 LEU N N 117.130 0.056 1 130 36 36 PHE H H 8.581 0.002 1 131 36 36 PHE CA C 57.552 0.053 1 132 36 36 PHE CB C 34.231 0.014 1 133 36 36 PHE N N 112.523 0.032 1 134 37 37 GLY H H 8.809 0.002 1 135 37 37 GLY CA C 42.224 0.012 1 136 37 37 GLY N N 111.035 0.011 1 137 38 38 ARG H H 8.003 0.003 1 138 38 38 ARG CA C 52.345 0.038 1 139 38 38 ARG CB C 30.639 0.011 1 140 38 38 ARG N N 123.654 0.081 1 141 39 39 LYS H H 8.007 0.001 1 142 39 39 LYS CA C 53.064 0.006 1 143 39 39 LYS CB C 30.924 0.054 1 144 39 39 LYS N N 122.352 0.041 1 145 40 40 THR H H 7.454 0.003 1 146 40 40 THR CA C 58.689 0.015 1 147 40 40 THR CB C 66.006 0.044 1 148 40 40 THR N N 109.725 0.043 1 149 41 41 GLY H H 8.972 0.003 1 150 41 41 GLY CA C 43.072 0.022 1 151 41 41 GLY N N 109.342 0.010 1 152 42 42 GLN H H 7.625 0.002 1 153 42 42 GLN HE21 H 7.317 0.000 1 154 42 42 GLN HE22 H 6.813 0.000 1 155 42 42 GLN CA C 51.715 0.057 1 156 42 42 GLN CB C 27.264 0.019 1 157 42 42 GLN N N 113.001 0.015 1 158 42 42 GLN NE2 N 113.845 0.001 1 159 43 43 ALA H H 8.048 0.002 1 160 43 43 ALA CA C 49.038 0.000 1 161 43 43 ALA CB C 15.678 0.000 1 162 43 43 ALA N N 125.768 0.070 1 163 45 45 GLY H H 8.870 0.002 1 164 45 45 GLY CA C 43.075 0.058 1 165 45 45 GLY N N 115.007 0.016 1 166 46 46 TYR H H 6.704 0.004 1 167 46 46 TYR CA C 54.265 0.025 1 168 46 46 TYR CB C 36.043 0.010 1 169 46 46 TYR N N 119.373 0.040 1 170 47 47 SER H H 6.495 0.002 1 171 47 47 SER CA C 53.081 0.023 1 172 47 47 SER CB C 58.528 0.010 1 173 47 47 SER N N 122.625 0.059 1 174 48 48 TYR H H 7.501 0.003 1 175 48 48 TYR CA C 55.382 0.020 1 176 48 48 TYR CB C 38.780 0.069 1 177 48 48 TYR N N 124.576 0.058 1 178 49 49 THR H H 9.536 0.004 1 179 49 49 THR CA C 59.569 0.056 1 180 49 49 THR CB C 68.629 0.036 1 181 49 49 THR N N 112.889 0.027 1 182 50 50 ALA H H 8.701 0.004 1 183 50 50 ALA CA C 52.442 0.018 1 184 50 50 ALA CB C 14.419 0.044 1 185 50 50 ALA N N 124.926 0.076 1 186 51 51 ALA H H 7.868 0.002 1 187 51 51 ALA CA C 52.492 0.032 1 188 51 51 ALA CB C 16.196 0.038 1 189 51 51 ALA N N 117.653 0.040 1 190 52 52 ASN H H 8.455 0.003 1 191 52 52 ASN CA C 52.442 0.012 1 192 52 52 ASN CB C 37.389 0.015 1 193 52 52 ASN N N 117.274 0.046 1 194 53 53 LYS H H 8.477 0.003 1 195 53 53 LYS CA C 56.708 0.012 1 196 53 53 LYS CB C 29.602 0.009 1 197 53 53 LYS N N 121.264 0.037 1 198 54 54 ASN H H 8.119 0.002 1 199 54 54 ASN CA C 50.379 0.017 1 200 54 54 ASN CB C 36.102 0.005 1 201 54 54 ASN N N 112.788 0.028 1 202 55 55 LYS H H 6.894 0.003 1 203 55 55 LYS CA C 55.625 0.036 1 204 55 55 LYS CB C 27.539 0.005 1 205 55 55 LYS N N 121.502 0.034 1 206 56 56 GLY H H 7.708 0.001 1 207 56 56 GLY CA C 44.240 0.022 1 208 56 56 GLY N N 103.216 0.016 1 209 57 57 ILE H H 6.393 0.003 1 210 57 57 ILE CA C 54.765 0.046 1 211 57 57 ILE CB C 38.234 0.030 1 212 57 57 ILE N N 110.470 0.029 1 213 58 58 ILE H H 8.101 0.001 1 214 58 58 ILE CA C 55.990 0.014 1 215 58 58 ILE CB C 35.439 0.011 1 216 58 58 ILE N N 119.189 0.058 1 217 59 59 TRP H H 8.558 0.003 1 218 59 59 TRP HE1 H 9.396 0.000 1 219 59 59 TRP CA C 54.349 0.017 1 220 59 59 TRP CB C 27.227 0.009 1 221 59 59 TRP N N 130.598 0.036 1 222 59 59 TRP NE1 N 125.313 0.000 1 223 60 60 GLY H H 7.590 0.003 1 224 60 60 GLY CA C 41.625 0.025 1 225 60 60 GLY N N 111.232 0.015 1 226 61 61 GLU H H 9.447 0.003 1 227 61 61 GLU CA C 59.150 0.038 1 228 61 61 GLU CB C 26.685 0.007 1 229 61 61 GLU N N 120.503 0.041 1 230 62 62 ASP H H 8.229 0.003 1 231 62 62 ASP CA C 54.470 0.011 1 232 62 62 ASP CB C 36.895 0.007 1 233 62 62 ASP N N 115.320 0.031 1 234 63 63 THR H H 8.168 0.001 1 235 63 63 THR CA C 60.997 0.040 1 236 63 63 THR CB C 66.269 0.027 1 237 63 63 THR N N 113.140 0.027 1 238 64 64 LEU H H 8.424 0.003 1 239 64 64 LEU CA C 55.468 0.111 1 240 64 64 LEU CB C 39.341 0.043 1 241 64 64 LEU N N 120.468 0.033 1 242 65 65 MET H H 7.607 0.003 1 243 65 65 MET CA C 55.330 0.008 1 244 65 65 MET CB C 28.157 0.042 1 245 65 65 MET N N 118.968 0.068 1 246 66 66 GLU H H 6.706 0.003 1 247 66 66 GLU CA C 55.677 0.033 1 248 66 66 GLU CB C 27.138 0.031 1 249 66 66 GLU N N 117.760 0.067 1 250 67 67 TYR H H 8.032 0.002 1 251 67 67 TYR CA C 57.911 0.032 1 252 67 67 TYR CB C 37.757 0.015 1 253 67 67 TYR N N 121.267 0.051 1 254 68 68 LEU H H 7.941 0.003 1 255 68 68 LEU CA C 52.782 0.039 1 256 68 68 LEU CB C 38.371 0.031 1 257 68 68 LEU N N 110.859 0.040 1 258 69 69 GLU H H 6.659 0.003 1 259 69 69 GLU CA C 56.005 0.021 1 260 69 69 GLU CB C 27.262 0.016 1 261 69 69 GLU N N 118.813 0.053 1 262 70 70 ASN H H 6.573 0.002 1 263 70 70 ASN CA C 49.606 0.000 1 264 70 70 ASN CB C 34.854 0.000 1 265 70 70 ASN N N 105.189 0.014 1 266 71 71 PRO CA C 65.064 0.042 1 267 71 71 PRO CB C 31.093 0.001 1 268 72 72 LYS H H 9.351 0.002 1 269 72 72 LYS CA C 56.612 0.010 1 270 72 72 LYS CB C 30.017 0.012 1 271 72 72 LYS N N 115.713 0.023 1 272 73 73 LYS H H 7.719 0.002 1 273 73 73 LYS CA C 55.442 0.037 1 274 73 73 LYS CB C 30.964 0.001 1 275 73 73 LYS N N 119.490 0.027 1 276 74 74 TYR H H 8.021 0.005 1 277 74 74 TYR CA C 59.025 0.056 1 278 74 74 TYR CB C 37.934 0.041 1 279 74 74 TYR N N 120.409 0.078 1 280 75 75 ILE H H 9.354 0.001 1 281 75 75 ILE CA C 56.890 0.000 1 282 75 75 ILE CB C 35.524 0.000 1 283 75 75 ILE N N 114.820 0.027 1 284 76 76 PRO CA C 61.904 0.023 1 285 76 76 PRO CB C 28.806 0.008 1 286 77 77 GLY H H 9.291 0.003 1 287 77 77 GLY CA C 42.077 0.018 1 288 77 77 GLY N N 111.740 0.023 1 289 78 78 THR H H 8.977 0.001 1 290 78 78 THR CA C 59.137 0.058 1 291 78 78 THR CB C 67.997 0.028 1 292 78 78 THR N N 115.375 0.039 1 293 79 79 LYS H H 8.184 0.002 1 294 79 79 LYS CA C 52.589 0.020 1 295 79 79 LYS CB C 29.052 0.009 1 296 79 79 LYS N N 122.988 0.073 1 297 80 80 MET H H 9.180 0.001 1 298 80 80 MET CA C 62.193 0.019 1 299 80 80 MET CB C 4.092 0.007 1 300 80 80 MET N N 123.247 0.025 1 301 81 81 ILE H H 8.438 0.002 1 302 81 81 ILE CA C 58.196 0.070 1 303 81 81 ILE CB C 33.013 0.010 1 304 81 81 ILE N N 135.662 0.042 1 305 82 82 PHE H H 9.044 0.002 1 306 82 82 PHE CA C 56.418 0.076 1 307 82 82 PHE CB C 38.732 0.009 1 308 82 82 PHE N N 126.338 0.022 1 309 83 83 VAL H H 8.064 0.005 1 310 83 83 VAL CA C 62.430 0.000 1 311 83 83 VAL CB C 29.175 0.000 1 312 83 83 VAL N N 126.867 0.061 1 313 84 84 GLY CA C 40.477 0.023 1 314 85 85 ILE H H 7.801 0.004 1 315 85 85 ILE CA C 56.668 0.027 1 316 85 85 ILE CB C 36.530 0.033 1 317 85 85 ILE N N 120.246 0.037 1 318 86 86 LYS H H 8.281 0.004 1 319 86 86 LYS CA C 55.973 0.070 1 320 86 86 LYS CB C 29.922 0.020 1 321 86 86 LYS N N 127.467 0.042 1 322 87 87 LYS H H 8.158 0.002 1 323 87 87 LYS CA C 54.216 0.032 1 324 87 87 LYS CB C 29.950 0.047 1 325 87 87 LYS N N 120.263 0.037 1 326 88 88 LYS H H 8.990 0.008 1 327 88 88 LYS CA C 57.716 0.036 1 328 88 88 LYS CB C 29.416 0.026 1 329 88 88 LYS N N 129.604 0.055 1 330 89 89 GLU H H 9.198 0.001 1 331 89 89 GLU CA C 57.115 0.036 1 332 89 89 GLU CB C 26.150 0.027 1 333 89 89 GLU N N 117.995 0.039 1 334 90 90 GLU H H 6.029 0.003 1 335 90 90 GLU CA C 55.486 0.045 1 336 90 90 GLU CB C 27.237 0.017 1 337 90 90 GLU N N 116.232 0.031 1 338 91 91 ARG H H 7.029 0.003 1 339 91 91 ARG CA C 58.288 0.033 1 340 91 91 ARG CB C 28.569 0.005 1 341 91 91 ARG N N 116.915 0.033 1 342 92 92 ALA H H 8.288 0.002 1 343 92 92 ALA CA C 52.587 0.011 1 344 92 92 ALA CB C 15.021 0.034 1 345 92 92 ALA N N 119.876 0.060 1 346 93 93 ASP H H 7.903 0.003 1 347 93 93 ASP CA C 55.405 0.035 1 348 93 93 ASP CB C 36.793 0.018 1 349 93 93 ASP N N 121.980 0.066 1 350 94 94 LEU H H 7.674 0.002 1 351 94 94 LEU CA C 55.270 0.013 1 352 94 94 LEU CB C 38.060 0.001 1 353 94 94 LEU N N 120.737 0.067 1 354 95 95 ILE H H 8.365 0.004 1 355 95 95 ILE CA C 63.545 0.031 1 356 95 95 ILE CB C 34.837 0.014 1 357 95 95 ILE N N 119.565 0.041 1 358 96 96 ALA H H 7.622 0.002 1 359 96 96 ALA CA C 52.287 0.034 1 360 96 96 ALA CB C 14.456 0.054 1 361 96 96 ALA N N 122.473 0.032 1 362 97 97 TYR H H 7.780 0.003 1 363 97 97 TYR CA C 58.900 0.028 1 364 97 97 TYR CB C 34.402 0.004 1 365 97 97 TYR N N 117.924 0.039 1 366 98 98 LEU H H 8.605 0.003 1 367 98 98 LEU CA C 54.961 0.078 1 368 98 98 LEU CB C 38.757 0.028 1 369 98 98 LEU N N 118.765 0.043 1 370 99 99 LYS H H 8.707 0.002 1 371 99 99 LYS CA C 56.545 0.016 1 372 99 99 LYS CB C 29.281 0.022 1 373 99 99 LYS N N 123.824 0.110 1 374 100 100 LYS H H 6.603 0.002 1 375 100 100 LYS CA C 55.323 0.025 1 376 100 100 LYS CB C 30.613 0.009 1 377 100 100 LYS N N 116.846 0.033 1 378 101 101 ALA H H 8.516 0.003 1 379 101 101 ALA CA C 52.166 0.045 1 380 101 101 ALA CB C 16.144 0.032 1 381 101 101 ALA N N 119.558 0.032 1 382 102 102 THR H H 7.780 0.003 1 383 102 102 THR CA C 59.537 0.025 1 384 102 102 THR CB C 67.047 0.063 1 385 102 102 THR N N 102.039 0.038 1 386 103 103 ASN H H 6.992 0.003 1 387 103 103 ASN CA C 49.946 0.046 1 388 103 103 ASN CB C 38.880 0.013 1 389 103 103 ASN N N 118.270 0.028 1 390 104 104 GLU H H 7.322 0.003 1 391 104 104 GLU CA C 55.378 0.000 1 392 104 104 GLU CB C 28.488 0.000 1 393 104 104 GLU N N 125.063 0.051 1 stop_ save_