data_4291 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Desulfovibrio Vulgaris (Hildenborough) Ferrocytochrome C3: Structural Basis for Functional Cooperativity ; _BMRB_accession_number 4291 _BMRB_flat_file_name bmr4291.str _Entry_type original _Submission_date 1999-01-07 _Accession_date 1999-01-08 _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 Messias A. C. . 2 Kastrau D. H.K. . 3 Costa H. S. . 4 Legall J. . . 5 Turner D. L. . 6 Santos H. . . 7 Xavier A. V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 592 "coupling constants" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-03-15 original author . stop_ _Original_release_date 1999-03-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Messias, A. C., Kastrau, D. H.W., Costa, H. S., Legall, J., Turner, D. L., Santos, H., and Xavier, A. V., "Solution Structure of Desulfovibrio Vulgaris (Hildenborough) Ferrocytochrome C3: Structural Basis for Functional Cooperativity," J. Mol. Biol. 281, 719-739 (1998). ; _Citation_title ; Solution Structure of Desulfovibrio Vulgaris (Hildenborough) Ferrocytochrome C3: Structural Basis for Functional Cooperativity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98378464 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Messias A. C. . 2 Kastrau D. H.K. . 3 Costa H. S. . 4 Legall J. . . 5 Turner D. L. . 6 Santos H. . . 7 Xavier A. V. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 281 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 719 _Page_last 739 _Year 1998 _Details . loop_ _Keyword cooperativity 'cytochrome c3' 'electron transfer' 'energy transduction' hemeprotein 'nmr structure' 'redox-bohr effect' stop_ save_ ################################## # Molecular system description # ################################## save_cytochrome_c3 _Saveframe_category molecular_system _Mol_system_name 'Cytochrome C3' _Abbreviation_common 'cyt c3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cytochrome_c3_peptide $cytochrome_c3_peptide heme_I $HEC heme_II $HEC heme_III $HEC heme_IV $HEC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cytochrome_c3_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Cytochrome C3' _Abbreviation_common 'Cyt C3' _Molecular_mass 14000 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; APKAPADGLKMEATKQPVVF NHSTHKSVKCGDCHHPVNGK EDYRKCGTAGCHDSMDKKDK SAKGYYHVMHDKNTKFKSCV GCHVEVAGADAAKKKDLTGC KKSKCHE ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 LYS 4 ALA 5 PRO 6 ALA 7 ASP 8 GLY 9 LEU 10 LYS 11 MET 12 GLU 13 ALA 14 THR 15 LYS 16 GLN 17 PRO 18 VAL 19 VAL 20 PHE 21 ASN 22 HIS 23 SER 24 THR 25 HIS 26 LYS 27 SER 28 VAL 29 LYS 30 CYS 31 GLY 32 ASP 33 CYS 34 HIS 35 HIS 36 PRO 37 VAL 38 ASN 39 GLY 40 LYS 41 GLU 42 ASP 43 TYR 44 ARG 45 LYS 46 CYS 47 GLY 48 THR 49 ALA 50 GLY 51 CYS 52 HIS 53 ASP 54 SER 55 MET 56 ASP 57 LYS 58 LYS 59 ASP 60 LYS 61 SER 62 ALA 63 LYS 64 GLY 65 TYR 66 TYR 67 HIS 68 VAL 69 MET 70 HIS 71 ASP 72 LYS 73 ASN 74 THR 75 LYS 76 PHE 77 LYS 78 SER 79 CYS 80 VAL 81 GLY 82 CYS 83 HIS 84 VAL 85 GLU 86 VAL 87 ALA 88 GLY 89 ALA 90 ASP 91 ALA 92 ALA 93 LYS 94 LYS 95 LYS 96 ASP 97 LEU 98 THR 99 GLY 100 CYS 101 LYS 102 LYS 103 SER 104 LYS 105 CYS 106 HIS 107 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 PDB 1A2I "Solution Structure Of Desulfovibrio Vulgaris (Hildenborough) Ferrocytochrome C3, Nmr, 20 Structures" 100.00 107 100.00 100.00 9.59e-69 PDB 1GX7 "Best Model Of The Electron Transfer Complex Between Cytochrome C3 And [fe]-Hydrogenase" 100.00 107 100.00 100.00 9.59e-69 PDB 1MDV "Key Role Of Phenylalanine 20 In Cytochrome C3: Structure, Stability And Function Studies" 100.00 107 99.07 99.07 3.36e-68 PDB 2BPN "Solution Structure Of Desulfovibrio Vulgaris (Hildenborough) Ferricytochrome C3, Nmr, 20 Structures" 100.00 107 100.00 100.00 9.59e-69 PDB 2CTH "Cytochrome C3 From Desulfovibrio Vulgaris Hildenborough" 100.00 107 100.00 100.00 9.59e-69 PDB 2CYM "Effects Of Amino Acid Substitution On Three-Dimensional Structure: An X-Ray Analysis Of Cytochrome C3 From Desulfovibrio Vulgar" 100.00 107 100.00 100.00 9.59e-69 EMBL CAA27847 "unnamed protein product [Desulfovibrio vulgaris str. Hildenborough]" 100.00 129 100.00 100.00 4.30e-69 GB AAS97641 "cytochrome c3 [Desulfovibrio vulgaris str. Hildenborough]" 100.00 129 100.00 100.00 4.30e-69 GB ABM27239 "cytochrome c, class III [Desulfovibrio vulgaris DP4]" 100.00 129 100.00 100.00 4.30e-69 GB ADP88070 "Cytochrome c, class III, conserved region [Desulfovibrio vulgaris RCH1]" 100.00 129 100.00 100.00 4.30e-69 REF WP_010940429 "cytochrome c3 [Desulfovibrio vulgaris]" 100.00 129 100.00 100.00 4.30e-69 REF YP_012381 "cytochrome c3 [Desulfovibrio vulgaris str. Hildenborough]" 100.00 129 100.00 100.00 4.30e-69 SP P00131 "RecName: Full=Cytochrome c3; Flags: Precursor" 100.00 129 100.00 100.00 4.30e-69 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 _Strain _Fraction $cytochrome_c3_peptide 'Desulfovibrio vulgaris' 882 Eubacteria . Desulfovibrio vulgaris Hildenborough periplasm 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 $cytochrome_c3_peptide 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cytochrome_c3 2 mM . ampicillin 70 uM . kanamicin 50 uM . chloramphenicol 50 uM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D-1H-NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-1H-NOESY _Sample_label $sample_one save_ save_2D-1H-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-1H-TOCSY _Sample_label $sample_one save_ save_2D-1H-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-1H-COSY _Sample_label $sample_one save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-1H-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-1H-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-1H-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8.5 0.1 na temperature 300 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation 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_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name cytochrome_c3_peptide _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 ALA HA H 4.110 0.003 1 2 . 1 ALA HB H 1.470 0.003 1 3 . 2 PRO HA H 4.642 0.001 1 4 . 2 PRO HB2 H 2.483 0.001 1 5 . 2 PRO HB3 H 2.184 0.004 1 6 . 2 PRO HG2 H 2.174 0.011 1 7 . 2 PRO HG3 H 2.174 0.011 1 8 . 2 PRO HD2 H 3.621 0.003 1 9 . 2 PRO HD3 H 3.805 0.002 1 10 . 3 LYS HA H 4.411 0.001 1 11 . 3 LYS HB2 H 1.706 0.002 1 12 . 3 LYS HB3 H 1.706 0.002 1 13 . 3 LYS HG2 H 1.468 0.000 1 14 . 3 LYS HG3 H 1.468 0.000 1 15 . 4 ALA H H 8.210 0.001 1 16 . 4 ALA HA H 3.478 0.001 1 17 . 4 ALA HB H 0.225 0.001 1 18 . 5 PRO HA H 3.784 0.002 1 19 . 5 PRO HB2 H 0.582 0.003 1 20 . 5 PRO HB3 H 1.757 0.002 1 21 . 5 PRO HG2 H -0.392 0.002 1 22 . 5 PRO HG3 H 0.897 0.005 1 23 . 5 PRO HD2 H -1.900 0.002 1 24 . 5 PRO HD3 H 1.884 0.006 1 25 . 6 ALA H H 7.539 0.002 1 26 . 6 ALA HA H 3.730 0.001 1 27 . 6 ALA HB H 1.236 0.001 1 28 . 7 ASP H H 8.037 0.004 1 29 . 7 ASP HA H 4.456 0.005 1 30 . 7 ASP HB2 H 2.243 0.003 1 31 . 7 ASP HB3 H 2.572 0.012 1 32 . 8 GLY H H 8.329 0.003 1 33 . 8 GLY HA2 H 3.299 0.004 1 34 . 8 GLY HA3 H 3.883 0.006 1 35 . 9 LEU H H 7.144 0.002 1 36 . 9 LEU HA H 4.226 0.004 1 37 . 9 LEU HB2 H 1.715 0.007 1 38 . 9 LEU HB3 H 2.093 0.003 1 39 . 9 LEU HG H 1.740 0.005 1 40 . 9 LEU HD1 H 0.891 0.003 1 41 . 9 LEU HD2 H 1.051 0.003 1 42 . 10 LYS H H 8.728 0.002 1 43 . 10 LYS HA H 4.672 0.005 1 44 . 10 LYS HB2 H 1.824 0.004 1 45 . 10 LYS HB3 H 1.824 0.004 1 46 . 10 LYS HG2 H 1.408 0.004 1 47 . 10 LYS HG3 H 1.353 0.006 1 48 . 10 LYS HD2 H 1.717 0.001 1 49 . 10 LYS HD3 H 1.717 0.001 1 50 . 10 LYS HE2 H 2.949 0.008 1 51 . 10 LYS HE3 H 2.988 0.002 1 52 . 11 MET H H 9.808 0.002 1 53 . 11 MET HA H 4.841 0.001 1 54 . 11 MET HB2 H 3.038 0.004 1 55 . 11 MET HB3 H 3.038 0.004 1 56 . 11 MET HG2 H 3.233 0.006 1 57 . 11 MET HG3 H 3.233 0.006 1 58 . 11 MET HE H 3.193 0.005 1 59 . 12 GLU H H 8.839 0.004 1 60 . 12 GLU HA H 5.392 0.003 1 61 . 12 GLU HB2 H 1.841 0.005 1 62 . 12 GLU HB3 H 2.297 0.004 1 63 . 12 GLU HG2 H 2.398 0.001 1 64 . 12 GLU HG3 H 2.463 0.001 1 65 . 13 ALA H H 0.945 0.002 1 66 . 13 ALA HA H 4.509 0.002 1 67 . 13 ALA HB H 1.440 0.002 1 68 . 14 THR H H 10.818 0.004 1 69 . 14 THR HA H 5.183 0.004 1 70 . 14 THR HB H 5.230 0.005 1 71 . 14 THR HG1 H 8.315 0.004 1 72 . 14 THR HG2 H 2.063 0.004 1 73 . 15 LYS H H 8.481 0.004 1 74 . 15 LYS HA H 4.507 0.004 1 75 . 15 LYS HB2 H 2.121 0.002 1 76 . 15 LYS HB3 H 2.221 0.005 1 77 . 15 LYS HG2 H 1.783 0.005 1 78 . 15 LYS HG3 H 1.783 0.005 1 79 . 15 LYS HD2 H 1.886 0.008 1 80 . 15 LYS HD3 H 1.886 0.008 1 81 . 15 LYS HE2 H 3.197 0.008 1 82 . 15 LYS HE3 H 3.197 0.008 1 83 . 16 GLN H H 9.388 0.004 1 84 . 16 GLN HA H 4.500 0.001 1 85 . 16 GLN HB2 H 1.283 0.005 1 86 . 16 GLN HB3 H 0.622 0.005 1 87 . 16 GLN HG2 H 1.677 0.003 1 88 . 16 GLN HG3 H 1.866 0.008 1 89 . 16 GLN HE21 H 2.298 0.003 1 90 . 16 GLN HE22 H 4.939 0.002 1 91 . 17 PRO HA H 5.394 0.004 1 92 . 17 PRO HB2 H 2.402 0.002 1 93 . 17 PRO HB3 H 1.762 0.006 1 94 . 17 PRO HG2 H 1.987 0.004 1 95 . 17 PRO HG3 H 1.987 0.004 1 96 . 17 PRO HD2 H 3.403 0.004 1 97 . 17 PRO HD3 H 3.403 0.004 1 98 . 18 VAL H H 9.120 0.005 1 99 . 18 VAL HA H 4.363 0.002 1 100 . 18 VAL HB H 2.481 0.004 1 101 . 18 VAL HG1 H 1.739 0.003 1 102 . 18 VAL HG2 H 0.153 0.001 1 103 . 19 VAL H H 8.271 0.004 1 104 . 19 VAL HA H 4.650 0.005 1 105 . 19 VAL HB H 2.054 0.005 1 106 . 19 VAL HG1 H 0.740 0.003 1 107 . 19 VAL HG2 H 0.954 0.003 1 108 . 20 PHE H H 9.509 0.002 1 109 . 20 PHE HA H 4.669 0.004 1 110 . 20 PHE HB2 H 3.328 0.000 1 111 . 20 PHE HB3 H 2.734 0.001 1 112 . 20 PHE HD1 H 4.886 0.003 1 113 . 20 PHE HD2 H 7.066 0.007 1 114 . 20 PHE HE1 H 0.735 0.006 1 115 . 20 PHE HE2 H 3.697 0.002 1 116 . 20 PHE HZ H 4.543 0.005 1 117 . 21 ASN H H 7.885 0.004 1 118 . 21 ASN HA H 4.140 0.006 1 119 . 21 ASN HB2 H 1.652 0.011 1 120 . 21 ASN HB3 H 2.045 0.008 1 121 . 21 ASN HD21 H 8.594 0.003 1 122 . 21 ASN HD22 H 6.482 0.003 1 123 . 22 HIS H H 7.597 0.005 1 124 . 22 HIS HA H 1.490 0.003 1 125 . 22 HIS HB2 H 1.050 0.006 1 126 . 22 HIS HB3 H 1.285 0.005 1 127 . 22 HIS HD1 H 9.294 0.002 1 128 . 22 HIS HD2 H 0.725 0.004 1 129 . 22 HIS HE1 H 1.523 0.002 1 130 . 23 SER H H 9.038 0.007 1 131 . 23 SER HA H 3.455 0.002 1 132 . 23 SER HB2 H 3.307 0.001 1 133 . 23 SER HB3 H 3.457 0.000 1 134 . 24 THR H H 5.763 0.002 1 135 . 24 THR HA H 3.304 0.002 1 136 . 24 THR HB H 2.616 0.003 1 137 . 24 THR HG2 H -0.134 0.004 1 138 . 25 HIS H H 5.896 0.002 1 139 . 25 HIS HA H 3.042 0.004 1 140 . 25 HIS HB2 H 0.794 0.005 1 141 . 25 HIS HB3 H 2.332 0.004 1 142 . 25 HIS HD1 H 6.758 0.003 1 143 . 25 HIS HD2 H 1.004 0.003 1 144 . 25 HIS HE1 H 1.627 0.008 1 145 . 26 LYS H H 6.442 0.002 1 146 . 26 LYS HA H 4.177 0.003 1 147 . 26 LYS HB2 H 1.801 0.007 1 148 . 26 LYS HB3 H 1.697 0.004 1 149 . 26 LYS HG2 H 1.300 0.004 1 150 . 26 LYS HG3 H 1.365 0.004 1 151 . 26 LYS HD2 H 1.699 0.001 1 152 . 26 LYS HD3 H 1.583 0.008 1 153 . 26 LYS HE2 H 2.926 0.001 1 154 . 26 LYS HE3 H 2.926 0.001 1 155 . 27 SER HA H 4.493 0.000 1 156 . 27 SER HB2 H 4.045 0.001 1 157 . 27 SER HB3 H 4.192 0.003 1 158 . 28 VAL H H 8.062 0.003 1 159 . 28 VAL HA H 4.500 0.003 1 160 . 28 VAL HB H 2.698 0.004 1 161 . 28 VAL HG1 H 1.756 0.003 1 162 . 28 VAL HG2 H 1.360 0.001 1 163 . 29 LYS H H 8.775 0.002 1 164 . 29 LYS HA H 4.640 0.001 1 165 . 29 LYS HB2 H 1.842 0.006 1 166 . 29 LYS HB3 H 1.920 0.002 1 167 . 29 LYS HG2 H 1.658 0.002 1 168 . 29 LYS HG3 H 1.658 0.002 1 169 . 29 LYS HD2 H 1.777 0.001 1 170 . 29 LYS HD3 H 1.777 0.001 1 171 . 29 LYS HE2 H 3.086 0.000 1 172 . 29 LYS HE3 H 3.086 0.000 1 173 . 30 CYS H H 8.428 0.002 1 174 . 30 CYS HA H 5.176 0.002 1 175 . 30 CYS HB2 H 2.512 0.003 1 176 . 30 CYS HB3 H 2.512 0.003 1 177 . 31 GLY H H 8.373 0.002 1 178 . 31 GLY HA2 H 3.253 0.003 1 179 . 31 GLY HA3 H 3.138 0.003 1 180 . 32 ASP H H 7.803 0.004 1 181 . 32 ASP HA H 4.381 0.002 1 182 . 32 ASP HB2 H 2.818 0.003 1 183 . 32 ASP HB3 H 3.181 0.002 1 184 . 33 CYS H H 6.294 0.005 1 185 . 33 CYS HA H 4.570 0.006 1 186 . 33 CYS HB2 H 1.369 0.005 1 187 . 33 CYS HB3 H 2.196 0.005 1 188 . 34 HIS H H 6.381 0.003 1 189 . 34 HIS HA H 2.227 0.006 1 190 . 34 HIS HB2 H 0.707 0.006 1 191 . 34 HIS HB3 H 0.972 0.006 1 192 . 34 HIS HD1 H 9.362 0.002 1 193 . 34 HIS HD2 H 0.573 0.002 1 194 . 34 HIS HE1 H 1.208 0.002 1 195 . 35 HIS H H 4.477 0.002 1 196 . 35 HIS HA H 3.062 0.004 1 197 . 35 HIS HB2 H -0.049 0.004 1 198 . 35 HIS HB3 H 0.236 0.002 1 199 . 35 HIS HD1 H 7.101 0.002 1 200 . 35 HIS HD2 H 0.778 0.003 1 201 . 35 HIS HE1 H 0.998 0.003 1 202 . 36 PRO HA H 3.567 0.002 1 203 . 36 PRO HB2 H 1.142 0.005 1 204 . 36 PRO HB3 H 1.420 0.002 1 205 . 36 PRO HG2 H 1.463 0.003 1 206 . 36 PRO HG3 H 1.463 0.003 1 207 . 36 PRO HD2 H 2.440 0.004 1 208 . 36 PRO HD3 H 3.006 0.004 1 209 . 37 VAL H H 7.803 0.002 1 210 . 37 VAL HA H 3.597 0.002 1 211 . 37 VAL HB H 1.428 0.001 1 212 . 37 VAL HG1 H 0.869 0.004 1 213 . 37 VAL HG2 H -0.259 0.002 1 214 . 38 ASN HA H 4.312 0.000 1 215 . 38 ASN HB2 H 2.747 0.000 1 216 . 38 ASN HB3 H 3.019 0.001 1 217 . 39 GLY HA2 H 3.403 0.001 1 218 . 39 GLY HA3 H 3.971 0.001 1 219 . 40 LYS H H 7.423 0.006 1 220 . 40 LYS HA H 4.372 0.001 1 221 . 40 LYS HB2 H 1.559 0.003 1 222 . 40 LYS HB3 H 1.559 0.003 1 223 . 40 LYS HG2 H 1.177 0.001 1 224 . 40 LYS HG3 H 1.177 0.001 1 225 . 40 LYS HD2 H 1.572 0.002 1 226 . 40 LYS HD3 H 1.572 0.002 1 227 . 40 LYS HE2 H 2.911 0.002 1 228 . 40 LYS HE3 H 2.911 0.002 1 229 . 41 GLU HA H 3.654 0.005 1 230 . 41 GLU HB2 H 1.418 0.002 1 231 . 41 GLU HB3 H 1.418 0.002 1 232 . 41 GLU HG2 H 1.653 0.005 1 233 . 41 GLU HG3 H 1.653 0.005 1 234 . 42 ASP H H 7.550 0.007 1 235 . 42 ASP HA H 3.953 0.001 1 236 . 42 ASP HB2 H 1.994 0.002 1 237 . 42 ASP HB3 H 2.079 0.002 1 238 . 43 TYR H H 7.650 0.005 1 239 . 43 TYR HA H 2.550 0.003 1 240 . 43 TYR HB2 H 1.029 0.001 1 241 . 43 TYR HB3 H 1.029 0.001 1 242 . 43 TYR HD1 H 5.533 0.001 1 243 . 43 TYR HD2 H 5.533 0.001 1 244 . 43 TYR HE1 H 6.069 0.001 1 245 . 43 TYR HE2 H 6.069 0.001 1 246 . 44 ARG H H 6.780 0.003 1 247 . 44 ARG HA H 4.845 0.003 1 248 . 44 ARG HB2 H 1.763 0.007 1 249 . 44 ARG HB3 H 2.093 0.005 1 250 . 44 ARG HG2 H 1.517 0.005 1 251 . 44 ARG HG3 H 1.651 0.004 1 252 . 44 ARG HD2 H 3.302 0.005 1 253 . 44 ARG HD3 H 3.302 0.005 1 254 . 45 LYS H H 9.006 0.002 1 255 . 45 LYS HA H 4.951 0.003 1 256 . 45 LYS HB2 H 2.324 0.003 1 257 . 45 LYS HB3 H 2.586 0.005 1 258 . 45 LYS HG2 H 2.454 0.005 1 259 . 45 LYS HG3 H 2.251 0.004 1 260 . 45 LYS HD2 H 2.252 0.004 1 261 . 45 LYS HD3 H 2.252 0.004 1 262 . 45 LYS HE2 H 3.510 0.005 1 263 . 45 LYS HE3 H 3.510 0.005 1 264 . 46 CYS H H 8.983 0.003 1 265 . 46 CYS HA H 4.981 0.006 1 266 . 46 CYS HB2 H 2.464 0.003 1 267 . 46 CYS HB3 H 2.464 0.003 1 268 . 47 GLY H H 8.826 0.002 1 269 . 47 GLY HA2 H 4.159 0.006 1 270 . 47 GLY HA3 H 3.445 0.000 1 271 . 48 THR H H 7.156 0.002 1 272 . 48 THR HA H 3.915 0.002 1 273 . 48 THR HB H 4.158 0.007 1 274 . 48 THR HG2 H 1.509 0.003 1 275 . 49 ALA H H 8.381 0.002 1 276 . 49 ALA HA H 4.188 0.003 1 277 . 49 ALA HB H 1.428 0.002 1 278 . 50 GLY H H 8.828 0.003 1 279 . 50 GLY HA2 H 3.662 0.002 1 280 . 50 GLY HA3 H 4.425 0.002 1 281 . 51 CYS H H 8.248 0.003 1 282 . 51 CYS HA H 4.101 0.005 1 283 . 51 CYS HB2 H 2.702 0.00 1 284 . 51 CYS HB3 H 1.594 0.005 1 285 . 52 HIS H H 6.328 0.003 1 286 . 52 HIS HA H 3.545 0.002 1 287 . 52 HIS HB2 H 1.566 0.005 1 288 . 52 HIS HB3 H 1.017 0.003 1 289 . 52 HIS HD1 H 7.907 0.002 1 290 . 52 HIS HD2 H 0.854 0.003 1 291 . 52 HIS HE1 H 1.232 0.002 1 292 . 53 ASP H H 7.086 0.004 1 293 . 53 ASP HA H 4.287 0.002 1 294 . 53 ASP HB2 H 2.087 0.003 1 295 . 53 ASP HB3 H 2.877 0.007 1 296 . 54 SER H H 7.861 0.003 1 297 . 54 SER HA H 4.607 0.003 1 298 . 54 SER HB2 H 3.439 0.003 1 299 . 54 SER HB3 H 3.604 0.004 1 300 . 55 MET HA H 4.817 0.002 1 301 . 55 MET HB2 H 1.972 0.005 1 302 . 55 MET HB3 H 2.952 0.001 1 303 . 55 MET HG2 H 2.278 0.003 1 304 . 55 MET HG3 H 2.401 0.004 1 305 . 55 MET HE H 1.681 0.002 1 306 . 56 ASP H H 7.003 0.001 1 307 . 56 ASP HA H 4.659 0.001 1 308 . 56 ASP HB2 H 2.628 0.002 1 309 . 56 ASP HB3 H 2.679 0.001 1 310 . 57 LYS HA H 3.906 0.002 1 311 . 57 LYS HB2 H 1.295 0.003 1 312 . 57 LYS HB3 H 1.023 0.001 1 313 . 57 LYS HG2 H 1.427 0.001 1 314 . 57 LYS HG3 H 1.171 0.001 1 315 . 58 LYS HA H 4.033 0.001 1 316 . 58 LYS HB2 H 1.789 0.001 1 317 . 58 LYS HB3 H 1.789 0.001 1 318 . 58 LYS HG2 H 1.311 0.000 1 319 . 58 LYS HG3 H 1.345 0.001 1 320 . 59 ASP H H 7.647 0.002 1 321 . 59 ASP HA H 4.221 0.003 1 322 . 59 ASP HB2 H 2.455 0.003 1 323 . 59 ASP HB3 H 3.012 0.003 1 324 . 60 LYS HA H 3.749 0.005 1 325 . 60 LYS HB2 H 1.398 0.001 1 326 . 60 LYS HB3 H 1.640 0.003 1 327 . 60 LYS HG2 H 1.300 0.001 1 328 . 60 LYS HG3 H 1.300 0.001 1 329 . 60 LYS HD2 H 1.508 0.004 1 330 . 60 LYS HD3 H 1.508 0.004 1 331 . 61 SER HA H 4.313 0.002 1 332 . 61 SER HB2 H 4.100 0.004 1 333 . 61 SER HB3 H 3.880 0.002 1 334 . 62 ALA H H 8.493 0.002 1 335 . 62 ALA HA H 3.747 0.005 1 336 . 62 ALA HB H 1.613 0.004 1 337 . 63 LYS H H 7.159 0.003 1 338 . 63 LYS HA H 3.269 0.002 1 339 . 63 LYS HB2 H 1.462 0.008 1 340 . 63 LYS HB3 H 1.462 0.008 1 341 . 63 LYS HG2 H 1.231 0.004 1 342 . 63 LYS HG3 H 1.279 0.010 1 343 . 64 GLY H H 7.487 0.004 1 344 . 64 GLY HA2 H 3.618 0.001 1 345 . 64 GLY HA3 H 3.361 0.003 1 346 . 65 TYR H H 7.771 0.003 1 347 . 65 TYR HA H 3.267 0.003 1 348 . 65 TYR HB2 H 2.585 0.002 1 349 . 65 TYR HB3 H 2.670 0.003 1 350 . 65 TYR HD1 H 6.886 0.002 1 351 . 65 TYR HE1 H 7.056 0.000 1 352 . 66 TYR H H 9.042 0.002 1 353 . 66 TYR HA H 2.763 0.001 1 354 . 66 TYR HB2 H 2.703 0.004 1 355 . 66 TYR HB3 H 2.763 0.002 1 356 . 66 TYR HD1 H 6.033 0.002 1 357 . 66 TYR HE1 H 4.827 0.002 1 358 . 67 HIS H H 8.037 0.002 1 359 . 67 HIS HA H 3.744 0.003 1 360 . 67 HIS HB2 H 3.073 0.004 1 361 . 67 HIS HB3 H 3.073 0.004 1 362 . 67 HIS HD2 H 6.630 0.003 1 363 . 67 HIS HE1 H 8.204 0.005 1 364 . 68 VAL H H 6.860 0.002 1 365 . 68 VAL HA H 3.438 0.001 1 366 . 68 VAL HB H 1.929 0.003 1 367 . 68 VAL HG1 H 0.973 0.002 1 368 . 68 VAL HG2 H 0.974 0.003 1 369 . 69 MET H H 6.033 0.005 1 370 . 69 MET HA H 4.720 0.003 1 371 . 69 MET HB2 H 0.251 0.004 1 372 . 69 MET HB3 H 0.705 0.004 1 373 . 69 MET HG2 H 2.029 0.003 1 374 . 69 MET HG3 H 2.029 0.003 1 375 . 69 MET HE H 1.645 0.005 1 376 . 70 HIS H H 5.850 0.002 1 377 . 70 HIS HA H 2.760 0.002 1 378 . 70 HIS HB2 H 0.402 0.004 1 379 . 70 HIS HB3 H 1.109 0.004 1 380 . 70 HIS HD1 H 7.578 0.003 1 381 . 70 HIS HD2 H 0.251 0.001 1 382 . 70 HIS HE1 H 0.745 0.001 1 383 . 71 ASP H H 7.578 0.003 1 384 . 71 ASP HA H 0.251 0.001 1 385 . 71 ASP HB2 H 0.745 0.001 1 386 . 71 ASP HB3 H 0.745 0.001 1 387 . 72 LYS HA H 4.181 0.002 1 388 . 72 LYS HB2 H 1.860 0.001 1 389 . 72 LYS HB3 H 1.860 0.001 1 390 . 72 LYS HG2 H 1.322 0.002 1 391 . 72 LYS HG3 H 1.181 0.002 1 392 . 72 LYS HD2 H 1.606 0.003 1 393 . 72 LYS HD3 H 1.606 0.003 1 394 . 72 LYS HE2 H 2.861 0.002 1 395 . 72 LYS HE3 H 2.861 0.002 1 396 . 73 ASN HA H 4.810 0.001 1 397 . 73 ASN HB2 H 2.970 0.001 1 398 . 73 ASN HB3 H 2.852 0.001 1 399 . 74 THR H H 7.351 0.001 1 400 . 74 THR HA H 4.508 0.001 1 401 . 74 THR HB H 4.923 0.004 1 402 . 74 THR HG2 H 0.901 0.003 1 403 . 75 LYS H H 9.630 0.003 1 404 . 75 LYS HA H 3.961 0.003 1 405 . 75 LYS HB2 H 1.840 0.004 1 406 . 75 LYS HB3 H 1.482 0.004 1 407 . 75 LYS HG2 H 0.603 0.004 1 408 . 75 LYS HG3 H 0.899 0.006 1 409 . 75 LYS HD2 H 1.374 0.003 1 410 . 75 LYS HD3 H 1.374 0.003 1 411 . 75 LYS HE2 H 2.742 0.001 1 412 . 75 LYS HE3 H 2.742 0.001 1 413 . 76 PHE H H 6.626 0.004 1 414 . 76 PHE HA H 4.843 0.002 1 415 . 76 PHE HB2 H 1.760 0.006 1 416 . 76 PHE HB3 H 2.812 0.004 1 417 . 76 PHE HD1 H 5.767 0.002 1 418 . 76 PHE HD2 H 5.767 0.002 1 419 . 76 PHE HE1 H 6.084 0.002 1 420 . 76 PHE HE2 H 6.084 0.002 1 421 . 76 PHE HZ H 6.461 0.004 1 422 . 77 LYS H H 8.645 0.004 1 423 . 77 LYS HA H 4.566 0.007 1 424 . 77 LYS HB2 H 2.546 0.006 1 425 . 77 LYS HB3 H 2.207 0.005 1 426 . 77 LYS HG2 H 1.901 0.007 1 427 . 77 LYS HG3 H 1.901 0.007 1 428 . 77 LYS HD2 H 2.012 0.006 1 429 . 77 LYS HD3 H 2.012 0.006 1 430 . 77 LYS HE2 H 3.222 0.001 1 431 . 77 LYS HE3 H 3.222 0.001 1 432 . 78 SER H H 8.123 0.006 1 433 . 78 SER HA H 5.745 0.004 1 434 . 78 SER HB2 H 3.732 0.002 1 435 . 78 SER HB3 H 3.818 0.001 1 436 . 78 SER HG H 4.787 0.000 1 437 . 79 CYS H H 7.984 0.003 1 438 . 79 CYS HA H 4.622 0.003 1 439 . 79 CYS HB2 H 2.688 0.003 1 440 . 79 CYS HB3 H 2.346 0.003 1 441 . 80 VAL H H 6.628 0.003 1 442 . 80 VAL HA H 2.417 0.008 1 443 . 80 VAL HB H 1.187 0.004 1 444 . 80 VAL HG1 H 0.537 0.002 1 445 . 80 VAL HG2 H 0.041 0.002 1 446 . 81 GLY H H 7.781 0.000 1 447 . 81 GLY HA2 H 4.047 0.003 1 448 . 81 GLY HA3 H 3.291 0.007 1 449 . 82 CYS H H 8.464 0.003 1 450 . 82 CYS HA H 4.511 0.002 1 451 . 82 CYS HB2 H 3.605 0.003 1 452 . 82 CYS HB3 H 3.001 0.006 1 453 . 83 HIS H H 7.312 0.002 1 454 . 83 HIS HA H 2.818 0.002 1 455 . 83 HIS HB2 H 1.869 0.005 1 456 . 83 HIS HB3 H 1.471 0.007 1 457 . 83 HIS HD1 H 9.650 0.003 1 458 . 83 HIS HD2 H 1.005 0.004 1 459 . 83 HIS HE1 H 1.438 0.003 1 460 . 84 VAL H H 8.329 0.004 1 461 . 84 VAL HA H 3.394 0.002 1 462 . 84 VAL HB H 2.036 0.004 1 463 . 84 VAL HG1 H 0.899 0.004 1 464 . 84 VAL HG2 H 0.988 0.003 1 465 . 85 GLU H H 7.119 0.004 1 466 . 85 GLU HA H 4.123 0.002 1 467 . 85 GLU HB2 H 2.312 0.006 1 468 . 85 GLU HB3 H 2.393 0.003 1 469 . 85 GLU HG2 H 2.530 0.003 1 470 . 85 GLU HG3 H 2.352 0.000 1 471 . 86 VAL H H 8.135 0.003 1 472 . 86 VAL HA H 3.744 0.002 1 473 . 86 VAL HB H 1.718 0.003 1 474 . 86 VAL HG1 H 1.028 0.002 1 475 . 86 VAL HG2 H 1.447 0.002 1 476 . 87 ALA H H 8.364 0.000 1 477 . 87 ALA HA H 3.796 0.003 1 478 . 87 ALA HB H 1.103 0.003 1 479 . 88 GLY H H 7.220 0.004 1 480 . 88 GLY HA2 H 3.824 0.000 1 481 . 88 GLY HA3 H 3.788 0.002 1 482 . 89 ALA HA H 4.461 0.002 1 483 . 89 ALA HB H 1.455 0.001 1 484 . 90 ASP H H 7.729 0.001 1 485 . 90 ASP HA H 4.596 0.002 1 486 . 90 ASP HB2 H 2.664 0.005 1 487 . 90 ASP HB3 H 3.195 0.002 1 488 . 91 ALA HA H 3.948 0.003 1 489 . 91 ALA HB H 1.537 0.002 1 490 . 92 ALA HA H 4.197 0.003 1 491 . 92 ALA HB H 1.569 0.002 1 492 . 93 LYS H H 8.153 0.004 1 493 . 93 LYS HA H 4.133 0.003 1 494 . 93 LYS HB2 H 1.987 0.003 1 495 . 93 LYS HB3 H 1.651 0.002 1 496 . 93 LYS HG2 H 1.499 0.010 1 497 . 93 LYS HG3 H 1.499 0.010 1 498 . 93 LYS HD2 H 1.786 0.001 1 499 . 93 LYS HD3 H 1.786 0.001 1 500 . 93 LYS HE2 H 3.074 0.007 1 501 . 93 LYS HE3 H 3.074 0.007 1 502 . 94 LYS H H 8.737 0.002 1 503 . 94 LYS HA H 3.534 0.002 1 504 . 94 LYS HB2 H 1.785 0.003 1 505 . 94 LYS HB3 H 1.785 0.003 1 506 . 94 LYS HG2 H 1.233 0.002 1 507 . 94 LYS HG3 H 1.233 0.002 1 508 . 94 LYS HD2 H 1.469 0.008 1 509 . 94 LYS HD3 H 1.469 0.008 1 510 . 94 LYS HE2 H 2.922 0.004 1 511 . 94 LYS HE3 H 2.922 0.004 1 512 . 95 LYS H H 7.743 0.009 1 513 . 95 LYS HA H 4.023 0.003 1 514 . 95 LYS HB2 H 1.982 0.005 1 515 . 95 LYS HB3 H 2.054 0.006 1 516 . 95 LYS HG2 H 1.533 0.002 1 517 . 95 LYS HG3 H 1.646 0.008 1 518 . 95 LYS HD2 H 1.784 0.008 1 519 . 95 LYS HD3 H 1.784 0.008 1 520 . 95 LYS HE2 H 3.075 0.003 1 521 . 95 LYS HE3 H 3.075 0.003 1 522 . 96 ASP H H 7.869 0.003 1 523 . 96 ASP HA H 4.509 0.002 1 524 . 96 ASP HB2 H 2.813 0.003 1 525 . 96 ASP HB3 H 2.509 0.002 1 526 . 97 LEU H H 8.377 0.004 1 527 . 97 LEU HA H 4.126 0.004 1 528 . 97 LEU HB2 H 1.170 0.008 1 529 . 97 LEU HB3 H 0.028 0.005 1 530 . 97 LEU HG H 1.373 0.003 1 531 . 97 LEU HD1 H 0.032 0.004 1 532 . 97 LEU HD2 H -0.150 0.003 1 533 . 98 THR H H 7.768 0.005 1 534 . 98 THR HA H 5.043 0.005 1 535 . 98 THR HB H 4.409 0.002 1 536 . 98 THR HG2 H 0.762 0.003 1 537 . 99 GLY H H 7.451 0.002 1 538 . 99 GLY HA2 H 4.382 0.003 1 539 . 99 GLY HA3 H 4.559 0.003 1 540 . 100 CYS H H 9.004 0.002 1 541 . 100 CYS HA H 4.755 0.001 1 542 . 100 CYS HB2 H 3.613 0.003 1 543 . 100 CYS HB3 H 2.910 0.006 1 544 . 101 LYS HA H 4.017 0.003 1 545 . 101 LYS HB2 H 1.587 0.011 1 546 . 101 LYS HB3 H 1.494 0.006 1 547 . 101 LYS HG2 H 1.263 0.004 1 548 . 101 LYS HG3 H 1.137 0.002 1 549 . 101 LYS HD2 H 1.497 0.005 1 550 . 101 LYS HD3 H 1.497 0.005 1 551 . 101 LYS HE2 H 2.717 0.001 1 552 . 101 LYS HE3 H 2.845 0.005 1 553 . 102 LYS H H 8.514 0.003 1 554 . 102 LYS HA H 3.955 0.002 1 555 . 102 LYS HB2 H 1.925 0.004 1 556 . 102 LYS HB3 H 1.925 0.004 1 557 . 102 LYS HG2 H 1.358 0.001 1 558 . 102 LYS HG3 H 1.358 0.001 1 559 . 102 LYS HD2 H 1.696 0.004 1 560 . 102 LYS HD3 H 1.696 0.004 1 561 . 103 SER H H 8.399 0.004 1 562 . 103 SER HA H 5.090 0.003 1 563 . 103 SER HB2 H 4.352 0.004 1 564 . 103 SER HB3 H 3.573 0.000 1 565 . 103 SER HG H 4.158 0.002 1 566 . 104 LYS H H 9.678 0.003 1 567 . 104 LYS HA H 4.303 0.005 1 568 . 104 LYS HB2 H 2.128 0.003 1 569 . 104 LYS HB3 H 2.594 0.002 1 570 . 104 LYS HG2 H 1.609 0.003 1 571 . 104 LYS HG3 H 1.805 0.004 1 572 . 104 LYS HD2 H 1.916 0.003 1 573 . 104 LYS HD3 H 2.030 0.001 1 574 . 104 LYS HE2 H 3.050 0.000 1 575 . 104 LYS HE3 H 3.145 0.003 1 576 . 105 CYS H H 6.982 0.001 1 577 . 105 CYS HA H 4.583 0.004 1 578 . 105 CYS HB2 H 1.379 0.004 1 579 . 105 CYS HB3 H 1.317 0.002 1 580 . 106 HIS H H 5.975 0.002 1 581 . 106 HIS HA H 3.854 0.001 1 582 . 106 HIS HB2 H 1.287 0.003 1 583 . 106 HIS HB3 H 1.287 0.003 1 584 . 106 HIS HD1 H 9.354 0.004 1 585 . 106 HIS HD2 H 0.847 0.003 1 586 . 106 HIS HE1 H 2.112 0.004 1 587 . 107 GLU H H 7.841 0.003 1 588 . 107 GLU HA H 3.818 0.002 1 589 . 107 GLU HB2 H 1.754 0.000 1 590 . 107 GLU HB3 H 1.754 0.000 1 591 . 107 GLU HG2 H 2.118 0.001 1 592 . 107 GLU HG3 H 2.118 0.001 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Spectrometer_frequency_1H 500 _Mol_system_component_name cytochrome_c3_peptide _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 LYS H 3 LYS HA 8.6 . . . 2 3JHNHA 4 ALA H 4 ALA HA 6.8 . . . 3 3JHNHA 6 ALA H 6 ALA HA 6.4 . . . 4 3JHNHA 7 ASP H 7 ASP HA 7.5 . . . 5 3JHNHA 9 LEU H 9 LEU HA 8.7 . . . 6 3JHNHA 10 LYS H 10 LYS HA 7.8 . . . 7 3JHNHA 11 MET H 11 MET HA 14.9 . . . 8 3JHNHA 12 GLU H 12 GLU HA 9.8 . . . 9 3JHNHA 13 ALA H 13 ALA HA 9.4 . . . 10 3JHNHA 14 THR H 14 THR HA 10.9 . . . 11 3JHNHA 15 LYS H 15 LYS HA 7.9 . . . 12 3JHNHA 16 GLN H 16 GLN HA 9.7 . . . 13 3JHNHA 18 VAL H 18 VAL HA 10.0 . . . 14 3JHNHA 19 VAL H 19 VAL HA 9.6 . . . 15 3JHNHA 22 HIS H 22 HIS HA 7.9 . . . 16 3JHNHA 24 THR H 24 THR HA 7.2 . . . 17 3JHNHA 25 HIS H 25 HIS HA 9.9 . . . 18 3JHNHA 26 LYS H 26 LYS HA 5.7 . . . 19 3JHNHA 28 VAL H 28 VAL HA 9.7 . . . 20 3JHNHA 29 LYS H 29 LYS HA 7.8 . . . 21 3JHNHA 32 ASP H 32 ASP HA 8.4 . . . 22 3JHNHA 33 CYS H 33 CYS HA 11.9 . . . 23 3JHNHA 34 HIS H 34 HIS HA 8.2 . . . 24 3JHNHA 37 VAL H 37 VAL HA 10.2 . . . 25 3JHNHA 40 LYS H 40 LYS HA 9.6 . . . 26 3JHNHA 42 ASP H 42 ASP HA 9.0 . . . 27 3JHNHA 43 TYR H 43 TYR HA 8.9 . . . 28 3JHNHA 48 THR H 48 THR HA 5.5 . . . 29 3JHNHA 49 ALA H 49 ALA HA 6.4 . . . 30 3JHNHA 51 CYS H 51 CYS HA 9.5 . . . 31 3JHNHA 52 HIS H 52 HIS HA 10.3 . . . 32 3JHNHA 53 ASP H 53 ASP HA 10.6 . . . 33 3JHNHA 54 SER H 54 SER HA 8.8 . . . 34 3JHNHA 56 ASP H 56 ASP HA 9.0 . . . 35 3JHNHA 58 LYS H 58 LYS HA 8.6 . . . 36 3JHNHA 59 ASP H 59 ASP HA 7.1 . . . 37 3JHNHA 60 LYS H 60 LYS HA 10.3 . . . 38 3JHNHA 61 SER H 61 SER HA 8.9 . . . 39 3JHNHA 62 ALA H 62 ALA HA 4.2 . . . 40 3JHNHA 63 LYS H 63 LYS HA 7.9 . . . 41 3JHNHA 68 VAL H 68 VAL HA 8.7 . . . 42 3JHNHA 70 HIS H 70 HIS HA 9.6 . . . 43 3JHNHA 74 THR H 74 THR HA 10.8 . . . 44 3JHNHA 75 LYS H 75 LYS HA 7.9 . . . 45 3JHNHA 76 PHE H 76 PHE HA 9.2 . . . 46 3JHNHA 78 SER H 78 SER HA 8.9 . . . 47 3JHNHA 80 VAL H 80 VAL HA 8.7 . . . 48 3JHNHA 82 CYS H 82 CYS HA 8.7 . . . 49 3JHNHA 83 HIS H 83 HIS HA 6.9 . . . 50 3JHNHA 84 VAL H 84 VAL HA 6.5 . . . 51 3JHNHA 85 GLU H 85 GLU HA 8.4 . . . 52 3JHNHA 86 VAL H 86 VAL HA 6.9 . . . 53 3JHNHA 87 ALA H 87 ALA HA 7.9 . . . 54 3JHNHA 89 ALA H 89 ALA HA 7.7 . . . 55 3JHNHA 90 ASP H 90 ASP HA 7.2 . . . 56 3JHNHA 92 ALA H 92 ALA HA 7.6 . . . 57 3JHNHA 93 LYS H 93 LYS HA 7.0 . . . 58 3JHNHA 94 LYS H 94 LYS HA 7.2 . . . 59 3JHNHA 95 LYS H 95 LYS HA 7.5 . . . 60 3JHNHA 96 ASP H 96 ASP HA 6.8 . . . 61 3JHNHA 97 LEU H 97 LEU HA 10.1 . . . 62 3JHNHA 98 THR H 98 THR HA 11.8 . . . 63 3JHNHA 101 LYS H 101 LYS HA 9.9 . . . 64 3JHNHA 102 LYS H 102 LYS HA 9.4 . . . 65 3JHNHA 103 SER H 103 SER HA 10.0 . . . 66 3JHNHA 104 LYS H 104 LYS HA 8.9 . . . 67 3JHNHA 105 CYS H 105 CYS HA 9.1 . . . 68 3JHNHA 106 HIS H 106 HIS HA 9.9 . . . 69 3JHNHA 107 GLU H 107 GLU HA 7.0 . . . stop_ save_