data_26973 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Near-complete backbone resonance assignments of acid-denatured human cytochrome c in DMSO: a prelude to studying interactions with phospholipids ; _BMRB_accession_number 26973 _BMRB_flat_file_name bmr26973.str _Entry_type original _Submission_date 2016-12-15 _Accession_date 2016-12-15 _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 Deacon Oliver M. . 3 Worrall Jonathan AR . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 87 "13C chemical shifts" 269 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-04-13 update BMRB 'update entry citation' 2017-03-28 original author 'original release' stop_ _Original_release_date 2016-12-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Near-complete backbone resonance assignments of acid-denatured human cytochrome c in dimethylsulfoxide: a prelude to studying interactions with phospholipids ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28260216 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Karsisiotis 'Andreas Ioannis' . . 2 Deacon Oliver M. . 3 Macdonald Colin . . 4 Blumenschein Tharin MA . 5 Moore Geoffrey R. . 6 Worrall Jonathan AR . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 11 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 165 _Page_last 168 _Year 2017 _Details . loop_ _Keyword Apoptosis Cardiolipin 'Cytochrome c' DMSO 'H/D exchange' 'NMR spectroscopy' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HCC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human Cyt c' $HCC Heme $entity_HEC stop_ _System_molecular_weight . _System_physical_state denatured _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; Two cysteines (C14 and C17) in a CXXCH "heme binding motif" of the protein are linked by two thioether bonds to the two vinyl groups of heme, where the histidine acts as one axial ligand to the heme iron. The covalent bonds occur at the alpha carbon of the vinyl groups, at positions 2 and 4. ; save_ ######################## # Monomeric polymers # ######################## save_HCC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HCC _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_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 GLY 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 . 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HCC 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 _Details $HCC 'recombinant technology' . Escherichia coli . puc19Amp ; Overexpression was carried out in Escherichia coli using BL21(DE3) RIL cells (Invitrogen) by the co-expression of genes for the WT and yeast haem lyase in a pUC19Amp vector. ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_DMSO_Sample_1 _Saveframe_category sample _Sample_type solution _Details ; Ferric hcyt c was prepared by the addition of 1.5-fold excess of K3[Fe(CN)6] (Sigma) followed by removal of the excess K3[Fe(CN)6] and K4[Fe(CN)6] and desalted into 20 mM sodium phosphate pH 7 using a PD-column (GE-Healthcare). Samples were then concentrated using 5 kDa cut-off concentrators, acid-quenched with 0.3 % v/v trifluoracetic acid (TFA) (Acros Chemicals), flash frozen, freeze-dried overnight and stored at -20 oC." ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HCC 1 mM '[U-99% 15N]' DMSO 100 '% v/v' 'natural abundance' TFA 0.2 '% v/v' 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 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' stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version . loop_ _Vendor _Address _Electronic_address 'Vraken et al. 2005' . http://www.ccpn.ac.uk/v2-software/software/analysis stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_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 Bruker _Model Avance _Field_strength 800 _Details '5 mm HCN inverse triple resonance z-axis gradient probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $DMSO_Sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $DMSO_Sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $DMSO_Sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $DMSO_Sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $DMSO_Sample_1 save_ save_3D_HNN_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNN' _Sample_label $DMSO_Sample_1 save_ ####################### # Sample conditions # ####################### save_DMSO_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 2.5 0.5 pH pressure 1 . atm temperature 308 . 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 carbon ppm 4.7 internal indirect . . . 0.251449530 water H 1 protons ppm 4.7 internal direct . . . 1.00 water N 15 nitrogen 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' '3D HN(CA)CO' '3D HNN' stop_ loop_ _Sample_label $DMSO_Sample_1 stop_ _Sample_conditions_label $DMSO_conditions_1 _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 C C 166.267 0.002 1 2 1 1 GLY CA C 40.563 0.071 1 3 2 2 ASP H H 8.673 0.003 1 4 2 2 ASP C C 170.748 0.007 1 5 2 2 ASP CA C 50.051 0.103 1 6 2 2 ASP CB C 36.874 0.076 1 7 2 2 ASP N N 118.712 0.023 1 8 3 3 VAL H H 7.937 0.004 1 9 3 3 VAL C C 171.294 0.023 1 10 3 3 VAL CA C 58.419 0.091 1 11 3 3 VAL CB C 30.703 0.004 1 12 3 3 VAL N N 114.994 0.027 1 13 4 4 GLU H H 7.984 0.005 1 14 4 4 GLU C C 171.491 0.000 1 15 4 4 GLU CA C 52.566 0.075 1 16 4 4 GLU CB C 27.746 0.170 1 17 4 4 GLU N N 119.746 0.022 1 18 5 5 LYS H H 7.858 0.003 1 19 5 5 LYS C C 176.1 0.000 1 20 5 5 LYS CA C 52.363 0.168 1 21 5 5 LYS CB C 31.444 0.025 1 22 5 5 LYS N N 117.214 0.075 1 23 6 6 GLY H H 8.692 0.003 1 24 6 6 GLY C C 168.644 0.000 1 25 6 6 GLY CA C 42.149 0.000 1 26 6 6 GLY N N 108.770 0.033 1 27 7 7 LYS C C 172.015 0.000 1 28 7 7 LYS CA C 52.799 0.000 1 29 7 7 LYS CB C 32.224 0.000 1 30 8 8 LYS H H 8.123 0.013 1 31 8 8 LYS C C 171.726 0.012 1 32 8 8 LYS CA C 52.871 0.103 1 33 8 8 LYS CB C 31.575 0.079 1 34 8 8 LYS N N 119.021 0.074 1 35 9 9 ILE H H 7.731 0.006 1 36 9 9 ILE C C 171.414 0.072 1 37 9 9 ILE CA C 57.183 0.045 1 38 9 9 ILE CB C 37.463 0.020 1 39 9 9 ILE N N 116.177 0.051 1 40 10 10 PHE H H 8.190 0.003 1 41 10 10 PHE C C 171.534 0.023 1 42 10 10 PHE CA C 54.214 0.071 1 43 10 10 PHE CB C 38.042 0.013 1 44 10 10 PHE N N 120.323 0.046 1 45 11 11 ILE H H 8.192 0.006 1 46 11 11 ILE C C 172.027 0.000 1 47 11 11 ILE CA C 57.763 0.046 1 48 11 11 ILE CB C 37.228 0.128 1 49 11 11 ILE N N 117.606 0.061 1 50 12 12 MET H H 8.761 0.003 1 51 12 12 MET C C 173.163 0.008 1 52 12 12 MET CA C 53.838 0.104 1 53 12 12 MET CB C 34.188 0.047 1 54 12 12 MET N N 121.348 0.061 1 55 13 13 LYS H H 9.493 0.005 1 56 13 13 LYS C C 176.475 0.000 1 57 13 13 LYS CA C 53.858 0.187 1 58 13 13 LYS CB C 31.546 0.088 1 59 13 13 LYS N N 119.472 0.048 1 60 14 14 CYS H H 8.037 0.006 1 61 14 14 CYS C C 172.247 0.026 1 62 14 14 CYS CA C 53.060 0.076 1 63 14 14 CYS CB C 27.463 0.092 1 64 14 14 CYS N N 117.691 0.117 1 65 15 15 SER H H 8.006 0.002 1 66 15 15 SER C C 172.2 0.029 1 67 15 15 SER CA C 54.654 0.104 1 68 15 15 SER CB C 61.032 0.071 1 69 15 15 SER N N 117.741 0.038 1 70 16 16 GLN H H 8.621 0.003 1 71 16 16 GLN C C 171.212 0.000 1 72 16 16 GLN CA C 53.095 0.000 1 73 16 16 GLN CB C 29.557 0.000 1 74 16 16 GLN N N 120.716 0.082 1 75 17 17 CYS C C 171.827 0.000 1 76 17 17 CYS CA C 57.736 0.039 1 77 17 17 CYS CB C 37.281 0.004 1 78 18 18 HIS H H 8.503 0.004 1 79 18 18 HIS C C 172.192 0.000 1 80 18 18 HIS CA C 53.014 0.000 1 81 18 18 HIS CB C 33.141 0.000 1 82 18 18 HIS N N 121.249 0.033 1 83 19 19 THR C C 168.892 0.021 1 84 19 19 THR CA C 56.963 0.000 1 85 19 19 THR CB C 65.824 0.105 1 86 20 20 VAL H H 6.705 0.004 1 87 20 20 VAL C C 170.625 0.015 1 88 20 20 VAL CA C 57.096 0.089 1 89 20 20 VAL CB C 29.990 0.015 1 90 20 20 VAL N N 115.239 0.036 1 91 21 21 GLU H H 7.335 0.004 1 92 21 21 GLU C C 171.027 0.007 1 93 21 21 GLU CA C 51.977 0.078 1 94 21 21 GLU CB C 27.078 0.031 1 95 21 21 GLU N N 119.322 0.037 1 96 22 22 LYS H H 7.543 0.003 1 97 22 22 LYS C C 172.149 0.088 1 98 22 22 LYS CA C 52.546 0.046 1 99 22 22 LYS CB C 31.783 0.139 1 100 22 22 LYS N N 118.347 0.077 1 101 23 23 GLY H H 8.137 0.003 1 102 23 23 GLY CA C 41.337 0.000 1 103 23 23 GLY N N 106.004 0.093 1 104 24 24 GLY H H 7.926 0.001 1 105 24 24 GLY C C 171.228 0.007 1 106 24 24 GLY CA C 42.479 0.086 1 107 24 24 GLY N N 105.255 0.042 1 108 25 25 LYS H H 8.163 0.012 1 109 25 25 LYS C C 172.060 0.079 1 110 25 25 LYS CA C 52.969 0.093 1 111 25 25 LYS CB C 31.614 0.042 1 112 25 25 LYS N N 117.695 0.100 1 113 26 26 HIS H H 8.278 0.010 1 114 26 26 HIS C C 170.208 0.026 1 115 26 26 HIS CA C 51.948 0.032 1 116 26 26 HIS CB C 27.501 0.077 1 117 26 26 HIS N N 116.099 0.043 1 118 27 27 LYS H H 8.083 0.009 1 119 27 27 LYS C C 172.324 0.066 1 120 27 27 LYS CA C 53.202 0.106 1 121 27 27 LYS CB C 31.667 0.030 1 122 27 27 LYS N N 118.795 0.057 1 123 28 28 THR H H 7.980 0.004 1 124 28 28 THR C C 170.472 0.012 1 125 28 28 THR CA C 58.449 0.107 1 126 28 28 THR CB C 67.132 0.036 1 127 28 28 THR N N 111.797 0.046 1 128 29 29 GLY H H 7.879 0.005 1 129 29 29 GLY C C 169.6 0.000 1 130 29 29 GLY CA C 41.988 0.000 1 131 29 29 GLY N N 105.924 0.050 1 132 30 30 PRO C C 172.023 0.000 1 133 30 30 PRO CA C 59.825 0.077 1 134 30 30 PRO CB C 29.693 0.014 1 135 31 31 ASN H H 8.224 0.003 1 136 31 31 ASN C C 171.639 0.007 1 137 31 31 ASN CA C 50.147 0.039 1 138 31 31 ASN CB C 37.241 0.033 1 139 31 31 ASN N N 116.512 0.025 1 140 32 32 LEU H H 7.903 0.003 1 141 32 32 LEU C C 172.770 0.028 1 142 32 32 LEU CA C 51.861 0.048 1 143 32 32 LEU CB C 40.502 0.072 1 144 32 32 LEU N N 119.224 0.028 1 145 33 33 HIS H H 8.166 0.003 1 146 33 33 HIS C C 170.667 0.007 1 147 33 33 HIS CA C 52.585 0.101 1 148 33 33 HIS CB C 27.102 0.042 1 149 33 33 HIS N N 114.852 0.043 1 150 34 34 GLY H H 8.070 0.004 1 151 34 34 GLY C C 169.107 0.007 1 152 34 34 GLY CA C 42.599 0.067 1 153 34 34 GLY N N 105.800 0.021 1 154 35 35 LEU H H 7.909 0.003 1 155 35 35 LEU C C 172.218 0.024 1 156 35 35 LEU CA C 52.630 0.146 1 157 35 35 LEU CB C 41.271 0.077 1 158 35 35 LEU N N 118.502 0.049 1 159 36 36 PHE H H 7.982 0.003 1 160 36 36 PHE C C 171.769 0.007 1 161 36 36 PHE CA C 54.329 0.091 1 162 36 36 PHE CB C 37.890 0.067 1 163 36 36 PHE N N 116.699 0.051 1 164 37 37 GLY H H 8.143 0.005 1 165 37 37 GLY C C 169.069 0.006 1 166 37 37 GLY CA C 42.498 0.030 1 167 37 37 GLY N N 105.806 0.037 1 168 38 38 ARG H H 7.970 0.008 1 169 38 38 ARG C C 171.697 0.115 1 170 38 38 ARG CA C 52.673 0.073 1 171 38 38 ARG CB C 29.971 0.084 1 172 38 38 ARG N N 117.342 0.042 1 173 39 39 LYS H H 8.158 0.006 1 174 39 39 LYS C C 172.187 0.009 1 175 39 39 LYS CA C 52.947 0.097 1 176 39 39 LYS CB C 31.406 0.015 1 177 39 39 LYS N N 119.156 0.051 1 178 40 40 THR H H 7.738 0.003 1 179 40 40 THR C C 170.845 0.008 1 180 40 40 THR CA C 58.866 0.057 1 181 40 40 THR CB C 67.059 0.055 1 182 40 40 THR N N 111.097 0.051 1 183 41 41 GLY H H 8.037 0.003 1 184 41 41 GLY C C 169.101 0.007 1 185 41 41 GLY CA C 42.625 0.079 1 186 41 41 GLY N N 107.050 0.018 1 187 42 42 GLN H H 7.907 0.003 1 188 42 42 GLN C C 171.143 0.009 1 189 42 42 GLN CA C 52.531 0.049 1 190 42 42 GLN CB C 28.640 0.047 1 191 42 42 GLN N N 116.833 0.041 1 192 43 43 ALA H H 8.148 0.003 1 193 43 43 ALA C C 173.099 0.000 1 194 43 43 ALA CA C 46.840 0.000 1 195 43 43 ALA CB C 17.257 0.000 1 196 43 43 ALA N N 122.215 0.054 1 197 44 44 PRO C C 172.376 0.010 1 198 44 44 PRO CA C 60.150 0.058 1 199 44 44 PRO CB C 29.552 0.009 1 200 45 45 GLY H H 7.982 0.004 1 201 45 45 GLY C C 168.955 0.004 1 202 45 45 GLY CA C 42.460 0.046 1 203 45 45 GLY N N 104.206 0.017 1 204 46 46 TYR H H 7.795 0.003 1 205 46 46 TYR C C 171.805 0.016 1 206 46 46 TYR CA C 54.482 0.036 1 207 46 46 TYR CB C 37.350 0.040 1 208 46 46 TYR N N 115.947 0.043 1 209 47 47 SER H H 8.080 0.003 1 210 47 47 SER C C 170.377 0.000 1 211 47 47 SER CA C 55.584 0.059 1 212 47 47 SER CB C 62.207 0.073 1 213 47 47 SER N N 113.455 0.043 1 214 48 48 TYR H H 7.885 0.002 1 215 48 48 TYR C C 171.581 0.006 1 216 48 48 TYR CA C 54.849 0.045 1 217 48 48 TYR CB C 36.840 0.082 1 218 48 48 TYR N N 118.168 0.066 1 219 49 49 THR H H 7.868 0.003 1 220 49 49 THR C C 170.114 0.110 1 221 49 49 THR CA C 58.531 0.082 1 222 49 49 THR CB C 67.111 0.037 1 223 49 49 THR N N 111.047 0.084 1 224 50 50 ALA H H 7.948 0.003 1 225 50 50 ALA C C 172.663 0.035 1 226 50 50 ALA CA C 48.844 0.098 1 227 50 50 ALA CB C 18.239 0.033 1 228 50 50 ALA N N 122.240 0.025 1 229 51 51 ALA H H 7.978 0.003 1 230 51 51 ALA C C 172.728 0.006 1 231 51 51 ALA CA C 48.881 0.112 1 232 51 51 ALA CB C 18.188 0.013 1 233 51 51 ALA N N 119.299 0.026 1 234 52 52 ASN H H 8.009 0.003 1 235 52 52 ASN C C 171.529 0.051 1 236 52 52 ASN CA C 50.205 0.092 1 237 52 52 ASN CB C 37.256 0.047 1 238 52 52 ASN N N 115.505 0.022 1 239 53 53 LYS H H 7.885 0.006 1 240 53 53 LYS C C 171.914 0.036 1 241 53 53 LYS CA C 53.002 0.088 1 242 53 53 LYS CB C 31.309 0.019 1 243 53 53 LYS N N 117.394 0.069 1 244 54 54 ASN H H 8.073 0.003 1 245 54 54 ASN C C 171.432 0.029 1 246 54 54 ASN CA C 50.592 0.082 1 247 54 54 ASN CB C 37.236 0.072 1 248 54 54 ASN N N 116.784 0.063 1 249 55 55 LYS H H 7.861 0.005 1 250 55 55 LYS C C 172.193 0.017 1 251 55 55 LYS CA C 53.073 0.017 1 252 55 55 LYS CB C 31.368 0.016 1 253 55 55 LYS N N 117.353 0.070 1 254 56 56 GLY H H 8.110 0.002 1 255 56 56 GLY C C 168.908 0.010 1 256 56 56 GLY CA C 42.714 0.047 1 257 56 56 GLY N N 105.250 0.058 1 258 57 57 ILE H H 7.640 0.003 1 259 57 57 ILE C C 171.304 0.007 1 260 57 57 ILE CA C 57.238 0.059 1 261 57 57 ILE CB C 37.194 0.069 1 262 57 57 ILE N N 115.495 0.032 1 263 58 58 ILE H H 7.814 0.003 1 264 58 58 ILE C C 171.315 0.004 1 265 58 58 ILE CA C 57.603 0.123 1 266 58 58 ILE CB C 36.887 0.021 1 267 58 58 ILE N N 119.551 0.026 1 268 59 59 TRP H H 7.911 0.003 1 269 59 59 TRP HE1 H 10.738 0.000 1 270 59 59 TRP C C 172.062 0.017 1 271 59 59 TRP CA C 53.972 0.055 1 272 59 59 TRP CB C 28.218 0.009 1 273 59 59 TRP N N 121.532 0.048 1 274 59 59 TRP NE1 N 131.023 0.000 1 275 60 60 GLY H H 8.063 0.003 1 276 60 60 GLY C C 169.262 0.008 1 277 60 60 GLY CA C 42.634 0.035 1 278 60 60 GLY N N 106.402 0.042 1 279 61 61 GLU H H 7.976 0.003 1 280 61 61 GLU C C 171.742 0.009 1 281 61 61 GLU CA C 52.548 0.113 1 282 61 61 GLU CB C 27.961 0.028 1 283 61 61 GLU N N 116.461 0.033 1 284 62 62 ASP H H 8.310 0.003 1 285 62 62 ASP C C 171.193 0.005 1 286 62 62 ASP CA C 50.096 0.048 1 287 62 62 ASP CB C 36.081 0.019 1 288 62 62 ASP N N 118.075 0.033 1 289 63 63 THR H H 7.625 0.003 1 290 63 63 THR C C 170.333 0.020 1 291 63 63 THR CA C 58.888 0.080 1 292 63 63 THR CB C 66.832 0.034 1 293 63 63 THR N N 111.048 0.034 1 294 64 64 LEU H H 7.790 0.003 1 295 64 64 LEU C C 172.737 0.009 1 296 64 64 LEU CA C 51.977 0.070 1 297 64 64 LEU CB C 40.829 0.106 1 298 64 64 LEU N N 119.686 0.026 1 299 65 65 MET H H 7.956 0.006 1 300 65 65 MET C C 172.119 0.086 1 301 65 65 MET CB C 31.889 0.008 1 302 65 65 MET N N 117.356 0.043 1 303 67 67 TYR CA C 51.749 0.145 1 304 67 67 TYR CB C 40.490 0.000 1 305 68 68 LEU H H 8.193 0.004 1 306 68 68 LEU C C 171.464 0.107 1 307 68 68 LEU CA C 50.269 0.063 1 308 68 68 LEU CB C 40.501 0.033 1 309 68 68 LEU N N 114.921 0.029 1 310 69 69 GLU H H 8.048 0.005 1 311 69 69 GLU C C 171.556 0.077 1 312 69 69 GLU CA C 59.139 0.073 1 313 69 69 GLU CB C 32.275 0.013 1 314 69 69 GLU N N 119.474 0.049 1 315 70 70 ASN H H 8.455 0.004 1 316 70 70 ASN C C 176.117 0.000 1 317 70 70 ASN CA C 50.118 0.000 1 318 70 70 ASN CB C 37.345 0.000 1 319 70 70 ASN N N 118.020 0.037 1 320 71 71 PRO C C 172.068 0.133 1 321 71 71 PRO CA C 60.317 0.042 1 322 71 71 PRO CB C 29.630 0.008 1 323 72 72 LYS H H 7.911 0.003 1 324 72 72 LYS C C 171.982 0.153 1 325 72 72 LYS CA C 52.959 0.129 1 326 72 72 LYS CB C 30.866 0.095 1 327 72 72 LYS N N 116.112 0.068 1 328 73 73 LYS H H 7.649 0.005 1 329 73 73 LYS C C 171.390 0.000 1 330 73 73 LYS CA C 50.141 0.000 1 331 73 73 LYS CB C 31.658 0.000 1 332 73 73 LYS N N 116.445 0.028 1 333 76 76 PRO C C 172.6 0.000 1 334 76 76 PRO CA C 59.928 0.107 1 335 76 76 PRO CB C 29.798 0.033 1 336 77 77 GLY H H 8.206 0.004 1 337 77 77 GLY C C 169.701 0.008 1 338 77 77 GLY CA C 42.806 0.036 1 339 77 77 GLY N N 105.068 0.025 1 340 78 78 THR H H 7.632 0.003 1 341 78 78 THR C C 170.451 0.016 1 342 78 78 THR CA C 58.899 0.030 1 343 78 78 THR CB C 67.075 0.091 1 344 78 78 THR N N 110.456 0.037 1 345 79 79 LYS H H 8.003 0.005 1 346 79 79 LYS C C 172.252 0.000 1 347 79 79 LYS CA C 55.204 0.000 1 348 79 79 LYS CB C 36.682 0.000 1 349 79 79 LYS N N 119.281 0.047 1 350 80 80 MET C C 171.524 0.003 1 351 80 80 MET CA C 52.776 0.054 1 352 80 80 MET CB C 31.758 0.046 1 353 81 81 ILE H H 7.700 0.004 1 354 81 81 ILE CA C 57.781 0.045 1 355 81 81 ILE CB C 37.206 0.043 1 356 81 81 ILE N N 116.340 0.049 1 357 82 82 PHE H H 8.069 0.003 1 358 82 82 PHE CA C 54.456 0.075 1 359 82 82 PHE CB C 37.507 0.054 1 360 82 82 PHE N N 120.184 0.045 1 361 83 83 VAL H H 7.871 0.006 1 362 83 83 VAL C C 171.981 0.029 1 363 83 83 VAL CA C 59.232 0.029 1 364 83 83 VAL CB C 30.633 0.072 1 365 83 83 VAL N N 116.096 0.066 1 366 84 84 GLY H H 8.054 0.010 1 367 84 84 GLY C C 169.752 0.032 1 368 84 84 GLY CA C 42.915 0.094 1 369 84 84 GLY N N 108.228 0.058 1 370 85 85 ILE H H 7.849 0.004 1 371 85 85 ILE CA C 58.255 0.093 1 372 85 85 ILE CB C 36.855 0.115 1 373 85 85 ILE N N 116.603 0.064 1 374 86 86 LYS H H 8.119 0.010 1 375 86 86 LYS CA C 53.937 0.000 1 376 86 86 LYS CB C 31.103 0.000 1 377 86 86 LYS N N 121.386 0.041 1 378 90 90 GLU CA C 53.092 0.004 1 379 90 90 GLU CB C 27.579 0.009 1 380 91 91 ARG H H 8.041 0.004 1 381 91 91 ARG C C 172.110 0.019 1 382 91 91 ARG CA C 53.521 0.103 1 383 91 91 ARG CB C 28.962 0.049 1 384 91 91 ARG N N 118.536 0.079 1 385 92 92 ALA H H 8.047 0.004 1 386 92 92 ALA C C 173.376 0.013 1 387 92 92 ALA CA C 49.547 0.083 1 388 92 92 ALA CB C 18.144 0.028 1 389 92 92 ALA N N 120.824 0.028 1 390 93 93 ASP H H 8.214 0.004 1 391 93 93 ASP C C 171.532 0.031 1 392 93 93 ASP CA C 50.474 0.211 1 393 93 93 ASP CB C 36.046 0.031 1 394 93 93 ASP N N 116.427 0.039 1 395 94 94 LEU H H 7.820 0.004 1 396 94 94 LEU C C 173.088 0.011 1 397 94 94 LEU CA C 52.633 0.118 1 398 94 94 LEU CB C 40.867 0.102 1 399 94 94 LEU N N 118.520 0.061 1 400 95 95 ILE H H 7.826 0.004 1 401 95 95 ILE C C 171.752 0.001 1 402 95 95 ILE CA C 58.435 0.121 1 403 95 95 ILE CB C 36.343 0.023 1 404 95 95 ILE N N 116.427 0.061 1 405 96 96 ALA H H 7.890 0.003 1 406 96 96 ALA C C 173.048 0.002 1 407 96 96 ALA CA C 49.787 0.065 1 408 96 96 ALA CB C 17.989 0.042 1 409 96 96 ALA N N 122.355 0.039 1 410 97 97 TYR H H 7.760 0.003 1 411 97 97 TYR C C 171.787 0.000 1 412 97 97 TYR CA C 55.487 0.088 1 413 97 97 TYR CB C 36.790 0.046 1 414 97 97 TYR N N 115.262 0.029 1 415 98 98 LEU H H 7.873 0.005 1 416 98 98 LEU CA C 52.532 0.000 1 417 98 98 LEU CB C 40.752 0.000 1 418 98 98 LEU N N 118.096 0.076 1 419 100 100 LYS H H 7.818 0.005 1 420 100 100 LYS C C 171.887 0.035 1 421 100 100 LYS CA C 53.037 0.008 1 422 100 100 LYS CB C 31.586 0.075 1 423 100 100 LYS N N 117.339 0.047 1 424 101 101 ALA H H 8.005 0.003 1 425 101 101 ALA C C 172.792 0.011 1 426 101 101 ALA CA C 48.882 0.055 1 427 101 101 ALA CB C 18.098 0.033 1 428 101 101 ALA N N 120.858 0.057 1 429 102 102 THR H H 7.621 0.003 1 430 102 102 THR C C 176.075 0.005 1 431 102 102 THR CA C 58.331 0.086 1 432 102 102 THR CB C 67.019 0.103 1 433 102 102 THR N N 108.930 0.020 1 434 103 103 ASN H H 7.995 0.003 1 435 103 103 ASN C C 171.391 0.030 1 436 103 103 ASN CA C 49.993 0.111 1 437 103 103 ASN CB C 37.371 0.057 1 438 103 103 ASN N N 118.041 0.067 1 439 104 104 GLU H H 7.882 0.003 1 440 104 104 GLU C C 173.342 0.000 1 441 104 104 GLU CA C 51.920 0.000 1 442 104 104 GLU CB C 26.808 0.000 1 443 104 104 GLU N N 115.579 0.051 1 stop_ save_