data_4436 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Proton Assignment of the Ferrocytochrome C3 from Desulfovibrio gigas. ; _BMRB_accession_number 4436 _BMRB_flat_file_name bmr4436.str _Entry_type original _Submission_date 1999-10-12 _Accession_date 1999-10-12 _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 Brennan L. . . 2 Turner D. L. . 3 Messias A. C. . 4 Teodoro M. L. . 5 Legall J. . . 6 Santos H. . . 7 Xavier A. V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 5 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 714 "coupling constants" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-12-07 original author . stop_ _Original_release_date 2000-12-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Brennan, L., Turner, D.L., Messias A.C., Teodoro, M.L., LeGall, J., Santos, H., and Xavier, A.V., "Structural Basis for the Network of Functional Cooperativities in Cytochrome c(3) from Desulfovibrio gigas: Solution Structures of the Oxidised and Reduced states," J. Mol. Biol. 298, 61-82 (2000). ; _Citation_title ; Structural Basis for the Network of Functional Cooperativities in Cytochrome c(3) from Desulfovibrio gigas: Solution Structures of the Oxidised and Reduced states ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20221436 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brennan L. . . 2 Turner D. L. . 3 Messias A. C. . 4 Teodoro M. L. . 5 Legall J. . . 6 Santos H. . . 7 Xavier A. V. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 298 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 61 _Page_last 82 _Year 2000 _Details . loop_ _Keyword 'cytochrome c3' hemeprotein 'electron transfer' 'nmr structure' redox-bohr cooperativity 'redox cooperativity' 'energy transduction' stop_ save_ ################################## # Molecular system description # ################################## save_Cyt_c3 _Saveframe_category molecular_system _Mol_system_name 'CYTOCHROME C3' _Abbreviation_common 'cyt c3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cyt c3 peptide' $Cyt_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 'all other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Cyt_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 112 _Mol_residue_sequence ; VDVPADGAKIDFIAGGEKNL TVVFNHSTHKDVKCDDCHHQ PGDKQYAGCTTDGCHNILDK ADKSVNSWYKVVHDAKGGAK PTCISCHKDKAGDDKELKKK LTGCKGSACHPS ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ASP 3 VAL 4 PRO 5 ALA 6 ASP 7 GLY 8 ALA 9 LYS 10 ILE 11 ASP 12 PHE 13 ILE 14 ALA 15 GLY 16 GLY 17 GLU 18 LYS 19 ASN 20 LEU 21 THR 22 VAL 23 VAL 24 PHE 25 ASN 26 HIS 27 SER 28 THR 29 HIS 30 LYS 31 ASP 32 VAL 33 LYS 34 CYS 35 ASP 36 ASP 37 CYS 38 HIS 39 HIS 40 GLN 41 PRO 42 GLY 43 ASP 44 LYS 45 GLN 46 TYR 47 ALA 48 GLY 49 CYS 50 THR 51 THR 52 ASP 53 GLY 54 CYS 55 HIS 56 ASN 57 ILE 58 LEU 59 ASP 60 LYS 61 ALA 62 ASP 63 LYS 64 SER 65 VAL 66 ASN 67 SER 68 TRP 69 TYR 70 LYS 71 VAL 72 VAL 73 HIS 74 ASP 75 ALA 76 LYS 77 GLY 78 GLY 79 ALA 80 LYS 81 PRO 82 THR 83 CYS 84 ILE 85 SER 86 CYS 87 HIS 88 LYS 89 ASP 90 LYS 91 ALA 92 GLY 93 ASP 94 ASP 95 LYS 96 GLU 97 LEU 98 LYS 99 LYS 100 LYS 101 LEU 102 THR 103 GLY 104 CYS 105 LYS 106 GLY 107 SER 108 ALA 109 CYS 110 HIS 111 PRO 112 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-11 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 4435 "CYTOCHROME C3" 100.00 112 100.00 100.00 1.66e-72 PDB 1QN0 "Solution Structure Of Desulfovibrio Gigas Ferrocytochrome C3, Nmr, 20 Structures" 100.00 112 100.00 100.00 1.66e-72 PDB 1QN1 "Solution Structure Of Desulfovibrio Gigas Ferricytochrome C3, Nmr, 15 Structures" 100.00 112 100.00 100.00 1.66e-72 PDB 1WAD "Cytochrome C3 With 4 Heme Groups And One Calcium Ion" 100.00 112 99.11 99.11 2.04e-71 EMBL CAB59196 "cytochrome c3 [Desulfovibrio gigas]" 100.00 137 100.00 100.00 4.29e-73 GB AGW12081 "cytochrome c3 [Desulfovibrio gigas DSM 1382 = ATCC 19364]" 100.00 137 100.00 100.00 4.29e-73 REF WP_021758659 "cytochrome c3 [Desulfovibrio gigas]" 100.00 137 100.00 100.00 4.29e-73 SP P00133 "RecName: Full=Cytochrome c3" 100.00 112 99.11 99.11 2.04e-71 stop_ save_ ############# # Ligands # ############# save_HEC _Saveframe_category ligand _Mol_type non-polymer _Name_common "HEC (HEME C)" _BMRB_code . _PDB_code HEC _Molecular_mass 618.503 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jul 15 13:27:32 2011 ; 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 _Fraction $Cyt_c3_peptide . 879 Eubacteria . Desulfovibrio gigas 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 $Cyt_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 $Cyt_c3_peptide 3.2 mM . ampicillin 70 uM . kanamicine 50 uM . chloramphenicol 50 uM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _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 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.3 0.1 na temperature 303.0 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 internal . . 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_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'cyt 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 VAL HA H 3.77 0.02 1 2 . 1 VAL HB H 2.02 0.02 1 3 . 1 VAL HG1 H 0.90 0.02 2 4 . 1 VAL HG2 H 0.96 0.02 2 5 . 2 ASP H H 8.63 0.02 1 6 . 2 ASP HA H 4.94 0.02 1 7 . 2 ASP HB2 H 2.63 0.02 2 8 . 2 ASP HB3 H 2.52 0.02 2 9 . 3 VAL H H 8.17 0.02 1 10 . 3 VAL HA H 3.60 0.02 1 11 . 3 VAL HB H 1.25 0.02 1 12 . 3 VAL HG1 H 0.03 0.02 2 13 . 3 VAL HG2 H -0.09 0.02 2 14 . 4 PRO HA H 3.90 0.02 1 15 . 4 PRO HB2 H 0.52 0.02 1 16 . 4 PRO HB3 H 1.82 0.02 1 17 . 4 PRO HG2 H -0.27 0.02 1 18 . 4 PRO HG3 H 1.03 0.02 1 19 . 4 PRO HD2 H -1.19 0.02 2 20 . 4 PRO HD3 H 2.41 0.02 2 21 . 5 ALA H H 7.69 0.02 1 22 . 5 ALA HA H 3.81 0.02 1 23 . 5 ALA HB H 1.27 0.02 1 24 . 6 ASP H H 8.34 0.02 1 25 . 6 ASP HA H 4.49 0.02 1 26 . 6 ASP HB2 H 2.62 0.02 1 27 . 6 ASP HB3 H 2.29 0.02 1 28 . 7 GLY H H 8.30 0.02 1 29 . 7 GLY HA2 H 3.94 0.02 1 30 . 7 GLY HA3 H 3.32 0.02 1 31 . 8 ALA H H 7.21 0.02 1 32 . 8 ALA HA H 4.24 0.02 1 33 . 8 ALA HB H 1.54 0.02 1 34 . 9 LYS H H 8.62 0.02 1 35 . 9 LYS HA H 4.63 0.02 1 36 . 9 LYS HB2 H 1.61 0.02 2 37 . 9 LYS HB3 H 1.90 0.02 2 38 . 9 LYS HG2 H 1.30 0.02 1 39 . 9 LYS HG3 H 1.30 0.02 1 40 . 9 LYS HD2 H 1.74 0.02 1 41 . 9 LYS HD3 H 1.74 0.02 1 42 . 9 LYS HE2 H 3.04 0.02 1 43 . 9 LYS HE3 H 3.04 0.02 1 44 . 10 ILE H H 10.07 0.02 1 45 . 10 ILE HA H 4.16 0.02 1 46 . 10 ILE HB H 2.97 0.02 1 47 . 10 ILE HG2 H 2.31 0.02 1 48 . 10 ILE HG12 H 1.77 0.02 1 49 . 10 ILE HG13 H 2.37 0.02 1 50 . 10 ILE HD1 H 1.86 0.02 1 51 . 11 ASP H H 8.18 0.02 1 52 . 11 ASP HA H 5.63 0.02 1 53 . 11 ASP HB2 H 2.64 0.02 1 54 . 11 ASP HB3 H 2.75 0.02 1 55 . 12 PHE H H 10.91 0.02 1 56 . 12 PHE HA H 4.94 0.02 1 57 . 12 PHE HB2 H 3.04 0.02 1 58 . 12 PHE HB3 H 3.36 0.02 1 59 . 12 PHE HD1 H 7.31 0.02 1 60 . 12 PHE HD2 H 7.31 0.02 1 61 . 12 PHE HE1 H 7.52 0.02 1 62 . 12 PHE HE2 H 7.52 0.02 1 63 . 12 PHE HZ H 7.78 0.02 1 64 . 13 ILE H H 10.39 0.02 1 65 . 13 ILE HA H 4.48 0.02 1 66 . 13 ILE HB H 2.93 0.02 1 67 . 13 ILE HG2 H 1.33 0.02 1 68 . 13 ILE HG12 H 1.62 0.02 1 69 . 13 ILE HG13 H 2.62 0.02 1 70 . 13 ILE HD1 H 1.64 0.02 1 71 . 14 ALA H H 9.32 0.02 1 72 . 14 ALA HA H 4.87 0.02 1 73 . 14 ALA HB H 1.53 0.02 1 74 . 15 GLY H H 8.59 0.02 1 75 . 15 GLY HA2 H 4.39 0.02 2 76 . 15 GLY HA3 H 4.30 0.02 2 77 . 16 GLY H H 8.81 0.02 1 78 . 16 GLY HA2 H 4.15 0.02 2 79 . 17 GLU H H 7.98 0.02 1 80 . 17 GLU HA H 4.12 0.02 1 81 . 17 GLU HB2 H 2.11 0.02 1 82 . 17 GLU HB3 H 2.11 0.02 1 83 . 17 GLU HG2 H 2.40 0.02 2 84 . 17 GLU HG3 H 2.34 0.02 2 85 . 18 LYS H H 7.86 0.02 1 86 . 18 LYS HA H 4.51 0.02 1 87 . 18 LYS HB2 H 2.01 0.02 2 88 . 18 LYS HB3 H 1.67 0.02 2 89 . 18 LYS HG2 H 1.32 0.02 1 90 . 18 LYS HG3 H 1.32 0.02 1 91 . 18 LYS HD2 H 1.42 0.02 1 92 . 18 LYS HD3 H 1.42 0.02 1 93 . 18 LYS HE2 H 2.99 0.02 1 94 . 18 LYS HE3 H 2.99 0.02 1 95 . 19 ASN H H 7.52 0.02 1 96 . 19 ASN HA H 4.56 0.02 1 97 . 19 ASN HB2 H 3.24 0.02 2 98 . 19 ASN HB3 H 2.65 0.02 2 99 . 19 ASN HD21 H 7.99 0.02 2 100 . 19 ASN HD22 H 8.75 0.02 2 101 . 20 LEU H H 9.73 0.02 1 102 . 20 LEU HA H 4.46 0.02 1 103 . 20 LEU HB2 H 1.19 0.02 1 104 . 20 LEU HB3 H 0.48 0.02 1 105 . 20 LEU HG H 1.29 0.02 1 106 . 20 LEU HD1 H -1.38 0.02 1 107 . 20 LEU HD2 H 0.07 0.02 1 108 . 21 THR H H 8.10 0.02 1 109 . 21 THR HA H 4.91 0.02 1 110 . 21 THR HB H 3.81 0.02 1 111 . 21 THR HG2 H 1.13 0.02 1 112 . 22 VAL H H 8.94 0.02 1 113 . 22 VAL HA H 4.54 0.02 1 114 . 22 VAL HB H 2.48 0.02 1 115 . 22 VAL HG1 H 1.89 0.02 1 116 . 22 VAL HG2 H 0.15 0.02 1 117 . 23 VAL H H 8.78 0.02 1 118 . 23 VAL HA H 4.81 0.02 1 119 . 23 VAL HB H 2.08 0.02 1 120 . 23 VAL HG1 H 0.80 0.02 1 121 . 23 VAL HG2 H 0.96 0.02 1 122 . 24 PHE H H 9.49 0.02 1 123 . 24 PHE HA H 4.81 0.02 1 124 . 24 PHE HB2 H 3.15 0.02 1 125 . 24 PHE HB3 H 2.74 0.02 1 126 . 24 PHE HD1 H 5.07 0.02 2 127 . 24 PHE HD2 H 7.11 0.02 2 128 . 24 PHE HE1 H 1.22 0.02 2 129 . 24 PHE HE2 H 3.81 0.02 2 130 . 24 PHE HZ H 4.74 0.02 1 131 . 25 ASN H H 8.42 0.02 1 132 . 25 ASN HA H 4.20 0.02 1 133 . 25 ASN HB2 H 2.08 0.02 2 134 . 25 ASN HB3 H 1.70 0.02 2 135 . 25 ASN HD21 H 8.95 0.02 2 136 . 25 ASN HD22 H 6.45 0.02 2 137 . 26 HIS H H 7.32 0.02 1 138 . 26 HIS HA H 1.54 0.02 1 139 . 26 HIS HB2 H 1.41 0.02 2 140 . 26 HIS HB3 H 1.19 0.02 2 141 . 26 HIS HD1 H 9.44 0.02 1 142 . 26 HIS HD2 H 1.08 0.02 1 143 . 26 HIS HE1 H 1.87 0.02 1 144 . 27 SER H H 8.95 0.02 1 145 . 27 SER HA H 3.52 0.02 1 146 . 27 SER HB2 H 3.46 0.02 1 147 . 27 SER HB3 H 3.57 0.02 1 148 . 28 THR H H 5.72 0.02 1 149 . 28 THR HA H 3.21 0.02 1 150 . 28 THR HB H 2.45 0.02 1 151 . 28 THR HG2 H -0.23 0.02 1 152 . 29 HIS H H 5.81 0.02 1 153 . 29 HIS HA H 3.15 0.02 1 154 . 29 HIS HB2 H 0.81 0.02 1 155 . 29 HIS HB3 H 2.35 0.02 1 156 . 29 HIS HD1 H 6.67 0.02 1 157 . 29 HIS HD2 H 1.20 0.02 1 158 . 29 HIS HE1 H 1.81 0.02 1 159 . 30 LYS H H 6.30 0.02 1 160 . 30 LYS HA H 4.22 0.02 1 161 . 30 LYS HB2 H 1.84 0.02 1 162 . 30 LYS HB3 H 1.84 0.02 1 163 . 30 LYS HG2 H 1.71 0.02 2 164 . 30 LYS HG3 H 1.32 0.02 2 165 . 30 LYS HD2 H 1.59 0.02 2 166 . 30 LYS HD3 H 1.25 0.02 2 167 . 31 ASP H H 8.57 0.02 1 168 . 31 ASP HA H 4.86 0.02 1 169 . 31 ASP HB2 H 3.05 0.02 1 170 . 31 ASP HB3 H 2.65 0.02 1 171 . 32 VAL H H 8.07 0.02 1 172 . 32 VAL HA H 4.39 0.02 1 173 . 32 VAL HB H 2.65 0.02 1 174 . 32 VAL HG1 H 1.70 0.02 1 175 . 32 VAL HG2 H 1.29 0.02 1 176 . 33 LYS H H 8.70 0.02 1 177 . 33 LYS HA H 4.61 0.02 1 178 . 33 LYS HB2 H 1.83 0.02 1 179 . 33 LYS HB3 H 1.83 0.02 1 180 . 33 LYS HG2 H 1.66 0.02 1 181 . 33 LYS HG3 H 1.66 0.02 1 182 . 33 LYS HD2 H 1.98 0.02 1 183 . 33 LYS HD3 H 1.98 0.02 1 184 . 33 LYS HE2 H 3.08 0.02 1 185 . 33 LYS HE3 H 3.08 0.02 1 186 . 34 CYS H H 8.55 0.02 1 187 . 34 CYS HA H 5.09 0.02 1 188 . 34 CYS HB2 H 2.80 0.02 1 189 . 34 CYS HB3 H 3.04 0.02 1 190 . 35 ASP H H 8.22 0.02 1 191 . 35 ASP HA H 3.50 0.02 1 192 . 35 ASP HB2 H 2.15 0.02 1 193 . 35 ASP HB3 H 1.99 0.02 1 194 . 36 ASP H H 7.62 0.02 1 195 . 36 ASP HA H 4.20 0.02 1 196 . 36 ASP HB2 H 2.52 0.02 1 197 . 36 ASP HB3 H 3.07 0.02 1 198 . 37 CYS H H 6.25 0.02 1 199 . 37 CYS HA H 3.74 0.02 1 200 . 37 CYS HB2 H 1.08 0.02 1 201 . 37 CYS HB3 H 1.71 0.02 1 202 . 38 HIS H H 6.65 0.02 1 203 . 38 HIS HA H 2.59 0.02 1 204 . 38 HIS HB2 H 0.50 0.02 1 205 . 38 HIS HB3 H 0.68 0.02 1 206 . 38 HIS HD1 H 10.32 0.02 1 207 . 38 HIS HD2 H 0.69 0.02 1 208 . 38 HIS HE1 H 1.32 0.02 1 209 . 39 HIS HA H 3.39 0.02 1 210 . 39 HIS HB2 H 0.64 0.02 1 211 . 39 HIS HB3 H 1.62 0.02 1 212 . 39 HIS HD2 H 1.35 0.02 1 213 . 39 HIS HE1 H 1.71 0.02 1 214 . 40 GLN H H 6.86 0.02 1 215 . 40 GLN HA H 3.53 0.02 1 216 . 40 GLN HB2 H 0.43 0.02 2 217 . 40 GLN HB3 H 1.01 0.02 2 218 . 40 GLN HG2 H -1.76 0.02 2 219 . 40 GLN HG3 H 0.82 0.02 2 220 . 40 GLN HE21 H 6.24 0.02 2 221 . 40 GLN HE22 H 3.39 0.02 2 222 . 41 PRO HA H 3.77 0.02 1 223 . 41 PRO HB2 H 1.60 0.02 2 224 . 41 PRO HB3 H 1.92 0.02 2 225 . 41 PRO HG2 H 1.68 0.02 1 226 . 41 PRO HG3 H 1.68 0.02 1 227 . 41 PRO HD2 H 3.14 0.02 1 228 . 41 PRO HD3 H 3.14 0.02 1 229 . 42 GLY H H 8.02 0.02 1 230 . 42 GLY HA2 H 4.37 0.02 2 231 . 42 GLY HA3 H 3.65 0.02 2 232 . 44 LYS H H 8.19 0.02 1 233 . 44 LYS HA H 4.42 0.02 1 234 . 44 LYS HB2 H 1.61 0.02 2 235 . 44 LYS HB3 H 2.28 0.02 2 236 . 44 LYS HG2 H 1.50 0.02 2 237 . 44 LYS HG3 H 1.39 0.02 2 238 . 44 LYS HD2 H 1.76 0.02 1 239 . 44 LYS HD3 H 1.76 0.02 1 240 . 44 LYS HE2 H 3.08 0.02 1 241 . 44 LYS HE3 H 3.08 0.02 1 242 . 45 GLN H H 7.06 0.02 1 243 . 45 GLN HA H 3.30 0.02 1 244 . 45 GLN HB2 H 1.86 0.02 1 245 . 45 GLN HB3 H 1.27 0.02 1 246 . 45 GLN HG2 H 0.97 0.02 2 247 . 45 GLN HG3 H 0.27 0.02 2 248 . 45 GLN HE21 H 6.39 0.02 1 249 . 45 GLN HE22 H 6.39 0.02 1 250 . 46 TYR H H 8.25 0.02 1 251 . 46 TYR HA H 3.28 0.02 1 252 . 46 TYR HB2 H 2.90 0.02 1 253 . 46 TYR HB3 H 2.27 0.02 1 254 . 46 TYR HD1 H 5.42 0.02 1 255 . 46 TYR HD2 H 5.42 0.02 1 256 . 46 TYR HE1 H 5.65 0.02 1 257 . 46 TYR HE2 H 5.65 0.02 1 258 . 47 ALA H H 7.06 0.02 1 259 . 47 ALA HA H 4.43 0.02 1 260 . 47 ALA HB H 1.61 0.02 1 261 . 48 GLY H H 8.41 0.02 1 262 . 48 GLY HA2 H 4.41 0.02 1 263 . 48 GLY HA3 H 4.00 0.02 1 264 . 49 CYS H H 8.46 0.02 1 265 . 49 CYS HA H 4.52 0.02 1 266 . 49 CYS HB2 H 1.95 0.02 1 267 . 49 CYS HB3 H 2.53 0.02 1 268 . 50 THR H H 7.20 0.02 1 269 . 50 THR HA H 3.25 0.02 1 270 . 50 THR HB H 3.72 0.02 1 271 . 50 THR HG2 H -0.56 0.02 1 272 . 51 THR H H 6.90 0.02 1 273 . 51 THR HA H 3.76 0.02 1 274 . 51 THR HB H 4.04 0.02 1 275 . 51 THR HG2 H 1.40 0.02 1 276 . 52 ASP H H 8.19 0.02 1 277 . 52 ASP HA H 4.00 0.02 1 278 . 52 ASP HB2 H 2.58 0.02 1 279 . 52 ASP HB3 H 2.58 0.02 1 280 . 53 GLY H H 7.17 0.02 1 281 . 53 GLY HA2 H 3.61 0.02 2 282 . 53 GLY HA3 H 4.36 0.02 2 283 . 54 CYS H H 7.98 0.02 1 284 . 54 CYS HA H 4.01 0.02 1 285 . 54 CYS HB2 H 2.37 0.02 1 286 . 54 CYS HB3 H 1.32 0.02 1 287 . 55 HIS H H 6.67 0.02 1 288 . 55 HIS HA H 3.63 0.02 1 289 . 55 HIS HB2 H 1.37 0.02 1 290 . 55 HIS HB3 H 0.99 0.02 1 291 . 55 HIS HD1 H 8.36 0.02 1 292 . 55 HIS HD2 H 0.68 0.02 1 293 . 55 HIS HE1 H 0.80 0.02 1 294 . 56 ASN H H 7.02 0.02 1 295 . 56 ASN HA H 4.04 0.02 1 296 . 56 ASN HB2 H 2.78 0.02 2 297 . 56 ASN HB3 H 2.24 0.02 2 298 . 56 ASN HD21 H 7.58 0.02 1 299 . 56 ASN HD22 H 6.69 0.02 1 300 . 57 ILE H H 8.11 0.02 1 301 . 57 ILE HA H 4.02 0.02 1 302 . 57 ILE HB H 1.36 0.02 1 303 . 57 ILE HG2 H 0.91 0.02 1 304 . 57 ILE HG12 H 1.17 0.02 2 305 . 57 ILE HG13 H 0.90 0.02 2 306 . 57 ILE HD1 H 0.62 0.02 1 307 . 58 LEU H H 8.97 0.02 1 308 . 58 LEU HA H 4.53 0.02 1 309 . 58 LEU HB2 H 1.86 0.02 1 310 . 58 LEU HB3 H 1.86 0.02 1 311 . 58 LEU HG H 1.74 0.02 1 312 . 58 LEU HD1 H 1.17 0.02 1 313 . 58 LEU HD2 H 0.72 0.02 1 314 . 59 ASP H H 7.01 0.02 1 315 . 59 ASP HA H 4.68 0.02 1 316 . 59 ASP HB2 H 2.65 0.02 1 317 . 59 ASP HB3 H 2.57 0.02 1 318 . 60 LYS H H 8.80 0.02 1 319 . 60 LYS HA H 3.56 0.02 1 320 . 60 LYS HB2 H 1.51 0.02 2 321 . 60 LYS HB3 H 1.03 0.02 2 322 . 60 LYS HG2 H 1.40 0.02 2 323 . 60 LYS HG3 H 1.19 0.02 2 324 . 60 LYS HD2 H 0.95 0.02 1 325 . 60 LYS HD3 H 0.95 0.02 1 326 . 60 LYS HE2 H 3.16 0.02 2 327 . 60 LYS HE3 H 3.04 0.02 2 328 . 61 ALA H H 8.31 0.02 1 329 . 61 ALA HA H 4.05 0.02 1 330 . 61 ALA HB H 1.32 0.02 1 331 . 62 ASP H H 7.41 0.02 1 332 . 62 ASP HA H 4.31 0.02 1 333 . 62 ASP HB2 H 2.65 0.02 1 334 . 62 ASP HB3 H 2.29 0.02 1 335 . 63 LYS H H 8.80 0.02 1 336 . 63 LYS HA H 4.33 0.02 1 337 . 63 LYS HB2 H 1.54 0.02 1 338 . 63 LYS HB3 H 1.54 0.02 1 339 . 63 LYS HG2 H 1.40 0.02 2 340 . 63 LYS HG3 H 1.24 0.02 2 341 . 63 LYS HD2 H 2.03 0.02 1 342 . 63 LYS HD3 H 2.03 0.02 1 343 . 63 LYS HE2 H 2.91 0.02 1 344 . 63 LYS HE3 H 2.91 0.02 1 345 . 64 SER H H 8.63 0.02 1 346 . 64 SER HA H 4.41 0.02 1 347 . 64 SER HB2 H 4.05 0.02 2 348 . 64 SER HB3 H 3.97 0.02 2 349 . 65 VAL H H 8.39 0.02 1 350 . 65 VAL HA H 3.46 0.02 1 351 . 65 VAL HB H 2.01 0.02 1 352 . 65 VAL HG1 H 0.92 0.02 1 353 . 65 VAL HG2 H 0.99 0.02 1 354 . 66 ASN H H 7.02 0.02 1 355 . 66 ASN HA H 3.67 0.02 1 356 . 66 ASN HB2 H 1.91 0.02 1 357 . 66 ASN HB3 H 2.75 0.02 1 358 . 66 ASN HD21 H 7.44 0.02 2 359 . 66 ASN HD22 H 6.49 0.02 2 360 . 67 SER H H 7.02 0.02 1 361 . 67 SER HA H 4.21 0.02 1 362 . 67 SER HB2 H 3.91 0.02 2 363 . 67 SER HB3 H 4.05 0.02 2 364 . 67 SER HG H 7.12 0.02 1 365 . 68 TRP H H 7.70 0.02 1 366 . 68 TRP HA H 4.09 0.02 1 367 . 68 TRP HB2 H 3.38 0.02 1 368 . 68 TRP HB3 H 2.59 0.02 1 369 . 68 TRP HD1 H 7.21 0.02 1 370 . 68 TRP HE3 H 6.46 0.02 1 371 . 68 TRP HE1 H 10.92 0.02 1 372 . 68 TRP HZ3 H 6.87 0.02 1 373 . 68 TRP HZ2 H 8.28 0.02 1 374 . 68 TRP HH2 H 7.74 0.02 1 375 . 69 TYR H H 8.98 0.02 1 376 . 69 TYR HA H 2.39 0.02 1 377 . 69 TYR HB2 H 2.43 0.02 1 378 . 69 TYR HB3 H 2.25 0.02 1 379 . 69 TYR HD1 H 5.96 0.02 1 380 . 69 TYR HD2 H 5.96 0.02 1 381 . 69 TYR HE1 H 4.78 0.02 1 382 . 69 TYR HE2 H 4.78 0.02 1 383 . 70 LYS H H 7.02 0.02 1 384 . 70 LYS HA H 3.42 0.02 1 385 . 70 LYS HB2 H 1.59 0.02 1 386 . 70 LYS HB3 H 1.73 0.02 1 387 . 70 LYS HG2 H 1.10 0.02 1 388 . 70 LYS HG3 H 1.10 0.02 1 389 . 70 LYS HD2 H 1.24 0.02 1 390 . 70 LYS HD3 H 1.24 0.02 1 391 . 70 LYS HE2 H 2.75 0.02 1 392 . 70 LYS HE3 H 2.75 0.02 1 393 . 71 VAL H H 6.96 0.02 1 394 . 71 VAL HA H 3.87 0.02 1 395 . 71 VAL HB H 2.12 0.02 1 396 . 71 VAL HG1 H -0.74 0.02 1 397 . 71 VAL HG2 H -0.63 0.02 1 398 . 72 VAL H H 6.16 0.02 1 399 . 72 VAL HA H 3.53 0.02 1 400 . 72 VAL HB H -0.45 0.02 1 401 . 72 VAL HG1 H -1.97 0.02 1 402 . 72 VAL HG2 H -0.40 0.02 1 403 . 73 HIS H H 5.84 0.02 1 404 . 73 HIS HA H 2.48 0.02 1 405 . 73 HIS HB2 H 0.58 0.02 1 406 . 73 HIS HB3 H 1.21 0.02 1 407 . 73 HIS HD1 H 7.15 0.02 1 408 . 73 HIS HD2 H 0.26 0.02 1 409 . 73 HIS HE1 H 0.32 0.02 1 410 . 74 ASP H H 7.70 0.02 1 411 . 74 ASP HA H 3.92 0.02 1 412 . 74 ASP HB2 H 2.64 0.02 2 413 . 74 ASP HB3 H 2.58 0.02 2 414 . 75 ALA H H 8.03 0.02 1 415 . 75 ALA HA H 3.60 0.02 1 416 . 75 ALA HB H 1.22 0.02 1 417 . 76 LYS H H 7.95 0.02 1 418 . 76 LYS HA H 4.34 0.02 1 419 . 76 LYS HB2 H 1.81 0.02 2 420 . 76 LYS HB3 H 1.75 0.02 2 421 . 76 LYS HG2 H 1.41 0.02 1 422 . 76 LYS HG3 H 1.41 0.02 1 423 . 76 LYS HD2 H 1.69 0.02 1 424 . 76 LYS HD3 H 1.69 0.02 1 425 . 76 LYS HE2 H 3.01 0.02 1 426 . 76 LYS HE3 H 3.01 0.02 1 427 . 77 GLY H H 8.24 0.02 1 428 . 77 GLY HA2 H 4.17 0.02 1 429 . 77 GLY HA3 H 4.17 0.02 1 430 . 78 GLY H H 8.12 0.02 1 431 . 78 GLY HA2 H 4.31 0.02 2 432 . 78 GLY HA3 H 4.11 0.02 2 433 . 79 ALA H H 9.57 0.02 1 434 . 79 ALA HA H 4.19 0.02 1 435 . 79 ALA HB H 1.60 0.02 1 436 . 80 LYS H H 7.63 0.02 1 437 . 80 LYS HA H 4.58 0.02 1 438 . 80 LYS HB2 H 1.35 0.02 1 439 . 80 LYS HB3 H 1.35 0.02 1 440 . 80 LYS HG2 H 0.46 0.02 2 441 . 80 LYS HG3 H 0.66 0.02 2 442 . 80 LYS HD2 H -0.92 0.02 2 443 . 80 LYS HD3 H -2.02 0.02 2 444 . 80 LYS HE2 H 2.20 0.02 2 445 . 80 LYS HE3 H 2.07 0.02 2 446 . 81 PRO HA H 4.59 0.02 1 447 . 81 PRO HB2 H 2.64 0.02 1 448 . 81 PRO HB3 H 2.64 0.02 1 449 . 81 PRO HG2 H 2.42 0.02 1 450 . 81 PRO HG3 H 2.34 0.02 1 451 . 81 PRO HD2 H 3.81 0.02 1 452 . 81 PRO HD3 H 3.81 0.02 1 453 . 82 THR H H 8.70 0.02 1 454 . 82 THR HA H 5.17 0.02 1 455 . 82 THR HB H 4.36 0.02 1 456 . 82 THR HG2 H 1.47 0.02 1 457 . 82 THR HG1 H 5.65 0.02 1 458 . 83 CYS H H 7.50 0.02 1 459 . 83 CYS HA H 4.43 0.02 1 460 . 83 CYS HB2 H 2.49 0.02 1 461 . 83 CYS HB3 H 2.14 0.02 1 462 . 84 ILE H H 6.42 0.02 1 463 . 84 ILE HA H 2.64 0.02 1 464 . 84 ILE HB H 0.87 0.02 1 465 . 84 ILE HG2 H 0.39 0.02 1 466 . 84 ILE HG12 H 0.47 0.02 1 467 . 84 ILE HG13 H 0.77 0.02 1 468 . 84 ILE HD1 H 0.42 0.02 1 469 . 85 SER H H 8.69 0.02 1 470 . 85 SER HA H 3.73 0.02 1 471 . 85 SER HB2 H 3.89 0.02 2 472 . 85 SER HB3 H 3.58 0.02 2 473 . 86 CYS H H 7.78 0.02 1 474 . 86 CYS HA H 4.57 0.02 1 475 . 86 CYS HB2 H 3.61 0.02 1 476 . 86 CYS HB3 H 2.81 0.02 1 477 . 87 HIS H H 6.57 0.02 1 478 . 87 HIS HA H 2.68 0.02 1 479 . 87 HIS HB2 H 1.82 0.02 1 480 . 87 HIS HB3 H 1.46 0.02 1 481 . 87 HIS HD1 H 9.52 0.02 1 482 . 87 HIS HD2 H 0.82 0.02 1 483 . 87 HIS HE1 H 1.40 0.02 1 484 . 88 LYS H H 8.69 0.02 1 485 . 88 LYS HA H 3.56 0.02 1 486 . 88 LYS HB2 H 1.73 0.02 2 487 . 88 LYS HB3 H 1.80 0.02 2 488 . 88 LYS HG2 H 1.48 0.02 2 489 . 88 LYS HG3 H 1.33 0.02 2 490 . 88 LYS HD2 H 1.54 0.02 1 491 . 88 LYS HD3 H 1.54 0.02 1 492 . 88 LYS HE2 H 2.94 0.02 1 493 . 88 LYS HE3 H 2.94 0.02 1 494 . 89 ASP H H 7.25 0.02 1 495 . 89 ASP HA H 4.45 0.02 1 496 . 89 ASP HB2 H 2.90 0.02 2 497 . 89 ASP HB3 H 2.98 0.02 2 498 . 90 LYS H H 8.03 0.02 1 499 . 90 LYS HA H 4.22 0.02 1 500 . 90 LYS HB2 H 1.87 0.02 1 501 . 90 LYS HB3 H 1.87 0.02 1 502 . 90 LYS HG2 H 1.95 0.02 1 503 . 90 LYS HG3 H 1.77 0.02 1 504 . 90 LYS HD2 H 2.17 0.02 2 505 . 90 LYS HD3 H 2.09 0.02 2 506 . 90 LYS HE2 H 3.56 0.02 1 507 . 90 LYS HE3 H 3.56 0.02 1 508 . 91 ALA H H 8.28 0.02 1 509 . 91 ALA HA H 3.99 0.02 1 510 . 91 ALA HB H 1.11 0.02 1 511 . 92 GLY H H 7.33 0.02 1 512 . 92 GLY HA2 H 3.84 0.02 1 513 . 92 GLY HA3 H 3.84 0.02 1 514 . 93 ASP H H 8.71 0.02 1 515 . 93 ASP HA H 4.78 0.02 1 516 . 93 ASP HB2 H 2.87 0.02 2 517 . 93 ASP HB3 H 2.58 0.02 2 518 . 94 ASP H H 7.85 0.02 1 519 . 94 ASP HA H 4.62 0.02 1 520 . 94 ASP HB2 H 3.27 0.02 2 521 . 94 ASP HB3 H 2.67 0.02 2 522 . 95 LYS H H 8.82 0.02 1 523 . 95 LYS HA H 3.85 0.02 1 524 . 95 LYS HB2 H 1.97 0.02 2 525 . 95 LYS HB3 H 1.92 0.02 2 526 . 95 LYS HG2 H 1.78 0.02 2 527 . 95 LYS HG3 H 1.64 0.02 2 528 . 95 LYS HD2 H 1.52 0.02 1 529 . 95 LYS HD3 H 1.52 0.02 1 530 . 96 GLU H H 8.26 0.02 1 531 . 96 GLU HA H 4.20 0.02 1 532 . 96 GLU HB2 H 2.23 0.02 2 533 . 96 GLU HB3 H 2.16 0.02 2 534 . 96 GLU HG2 H 2.40 0.02 2 535 . 96 GLU HG3 H 2.35 0.02 2 536 . 97 LEU H H 8.56 0.02 1 537 . 97 LEU HA H 4.15 0.02 1 538 . 97 LEU HB2 H 1.87 0.02 2 539 . 97 LEU HB3 H 1.41 0.02 2 540 . 97 LEU HG H 1.67 0.02 1 541 . 97 LEU HD1 H 1.04 0.02 1 542 . 97 LEU HD2 H 0.95 0.02 1 543 . 98 LYS H H 8.79 0.02 1 544 . 98 LYS HA H 3.49 0.02 1 545 . 98 LYS HB2 H 1.73 0.02 2 546 . 98 LYS HB3 H 1.80 0.02 2 547 . 98 LYS HG2 H 1.23 0.02 1 548 . 98 LYS HG3 H 1.23 0.02 1 549 . 98 LYS HD2 H 1.47 0.02 1 550 . 98 LYS HD3 H 1.47 0.02 1 551 . 98 LYS HE2 H 2.92 0.02 1 552 . 98 LYS HE3 H 2.92 0.02 1 553 . 99 LYS H H 7.58 0.02 1 554 . 99 LYS HA H 3.99 0.02 1 555 . 99 LYS HB2 H 1.96 0.02 1 556 . 99 LYS HB3 H 1.96 0.02 1 557 . 99 LYS HG2 H 1.55 0.02 2 558 . 99 LYS HG3 H 1.40 0.02 2 559 . 99 LYS HD2 H 1.75 0.02 1 560 . 99 LYS HD3 H 1.75 0.02 1 561 . 99 LYS HE2 H 3.02 0.02 1 562 . 99 LYS HE3 H 3.02 0.02 1 563 . 100 LYS H H 7.82 0.02 1 564 . 100 LYS HA H 4.15 0.02 1 565 . 100 LYS HB2 H 1.86 0.02 1 566 . 100 LYS HB3 H 1.86 0.02 1 567 . 100 LYS HG2 H 2.06 0.02 2 568 . 100 LYS HG3 H 1.73 0.02 2 569 . 100 LYS HD2 H 1.30 0.02 1 570 . 100 LYS HD3 H 1.30 0.02 1 571 . 100 LYS HE2 H 3.17 0.02 1 572 . 100 LYS HE3 H 3.17 0.02 1 573 . 101 LEU H H 8.33 0.02 1 574 . 101 LEU HA H 3.98 0.02 1 575 . 101 LEU HB2 H 1.13 0.02 1 576 . 101 LEU HB3 H 0.06 0.02 1 577 . 101 LEU HG H 1.34 0.02 1 578 . 101 LEU HD1 H 0.03 0.02 1 579 . 101 LEU HD2 H -0.28 0.02 1 580 . 102 THR H H 7.79 0.02 1 581 . 102 THR HA H 5.00 0.02 1 582 . 102 THR HB H 4.43 0.02 1 583 . 102 THR HG2 H 0.72 0.02 1 584 . 102 THR HG1 H 5.44 0.02 1 585 . 103 GLY H H 7.64 0.02 1 586 . 103 GLY HA2 H 4.55 0.02 1 587 . 103 GLY HA3 H 4.11 0.02 1 588 . 104 CYS H H 8.95 0.02 1 589 . 104 CYS HA H 4.89 0.02 1 590 . 104 CYS HB2 H 2.94 0.02 2 591 . 104 CYS HB3 H 3.64 0.02 2 592 . 105 LYS H H 7.33 0.02 1 593 . 105 LYS HA H 4.25 0.02 1 594 . 105 LYS HB2 H 1.53 0.02 1 595 . 105 LYS HB3 H 1.53 0.02 1 596 . 105 LYS HG2 H 1.18 0.02 2 597 . 105 LYS HG3 H 1.12 0.02 2 598 . 105 LYS HD2 H 1.48 0.02 1 599 . 105 LYS HD3 H 1.48 0.02 1 600 . 105 LYS HE2 H 2.83 0.02 1 601 . 105 LYS HE3 H 2.83 0.02 1 602 . 106 GLY H H 8.09 0.02 1 603 . 106 GLY HA2 H 3.79 0.02 1 604 . 106 GLY HA3 H 3.94 0.02 1 605 . 107 SER H H 7.18 0.02 1 606 . 107 SER HA H 4.80 0.02 1 607 . 107 SER HB2 H 4.29 0.02 2 608 . 107 SER HB3 H 3.65 0.02 2 609 . 107 SER HG H 4.13 0.02 1 610 . 108 ALA H H 10.01 0.02 1 611 . 108 ALA HA H 4.30 0.02 1 612 . 108 ALA HB H 1.92 0.02 1 613 . 109 CYS H H 6.74 0.02 1 614 . 109 CYS HA H 4.43 0.02 1 615 . 109 CYS HB2 H 1.45 0.02 1 616 . 109 CYS HB3 H 1.67 0.02 1 617 . 110 HIS H H 6.12 0.02 1 618 . 110 HIS HA H 4.52 0.02 1 619 . 110 HIS HB2 H 1.46 0.02 2 620 . 110 HIS HB3 H 1.30 0.02 2 621 . 110 HIS HD1 H 9.32 0.02 1 622 . 110 HIS HD2 H 0.95 0.02 1 623 . 110 HIS HE1 H 1.53 0.02 1 624 . 111 PRO HA H 4.35 0.02 1 625 . 111 PRO HB2 H 2.28 0.02 1 626 . 111 PRO HB3 H 2.28 0.02 1 627 . 111 PRO HG2 H 1.86 0.02 1 628 . 111 PRO HG3 H 1.86 0.02 1 629 . 111 PRO HD2 H 3.41 0.02 1 630 . 111 PRO HD3 H 3.18 0.02 1 631 . 112 SER H H 7.82 0.02 1 632 . 112 SER HA H 4.06 0.02 1 633 . 112 SER HB2 H 3.68 0.02 1 634 . 112 SER HB3 H 3.68 0.02 1 stop_ save_ save_assigned_chemical_shifts_two _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'heme I' _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 HEC HAC H 5.68 0.02 1 2 . 1 HEC HBC H 0.95 0.02 1 3 . 1 HEC HMC H 3.33 0.02 1 4 . 1 HEC HHD H 8.43 0.02 1 5 . 1 HEC HMD H 3.07 0.02 1 6 . 1 HEC HAD1 H 4.58 0.02 2 7 . 1 HEC HAD2 H 4.58 0.02 2 8 . 1 HEC HBD1 H 3.61 0.02 2 9 . 1 HEC HBD2 H 3.56 0.02 2 10 . 1 HEC HHA H 9.89 0.02 1 11 . 1 HEC HAA1 H 4.31 0.02 2 12 . 1 HEC HAA2 H 4.24 0.02 2 13 . 1 HEC HBA1 H 3.38 0.02 2 14 . 1 HEC HBA2 H 3.28 0.02 2 15 . 1 HEC HMA H 3.29 0.02 1 16 . 1 HEC HHB H 8.94 0.02 1 17 . 1 HEC HMB H 3.18 0.02 1 18 . 1 HEC HAB H 6.53 0.02 1 19 . 1 HEC HBB H 2.12 0.02 1 20 . 1 HEC HHC H 9.63 0.02 1 stop_ save_ save_assigned_chemical_shifts_three _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'heme II' _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 HEC HAC H 5.64 0.02 1 2 . 1 HEC HBC H 1.82 0.02 1 3 . 1 HEC HMC H 3.25 0.02 1 4 . 1 HEC HHD H 8.92 0.02 1 5 . 1 HEC HMD H 3.19 0.02 1 6 . 1 HEC HAD1 H 3.89 0.02 2 7 . 1 HEC HAD2 H 4.39 0.02 2 8 . 1 HEC HBD1 H 2.94 0.02 2 9 . 1 HEC HBD2 H 3.05 0.02 2 10 . 1 HEC HHA H 9.45 0.02 1 11 . 1 HEC HAA1 H 4.37 0.02 2 12 . 1 HEC HAA2 H 3.70 0.02 2 13 . 1 HEC HBA1 H 2.96 0.02 1 14 . 1 HEC HBA2 H 3.24 0.02 1 15 . 1 HEC HMA H 3.29 0.02 1 16 . 1 HEC HHB H 9.21 0.02 1 17 . 1 HEC HMB H 3.97 0.02 1 18 . 1 HEC HAB H 5.60 0.02 1 19 . 1 HEC HBB H 0.45 0.02 1 20 . 1 HEC HHC H 9.36 0.02 1 stop_ save_ save_assigned_chemical_shifts_four _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'heme III' _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 HEC HAC H 6.55 0.02 1 2 . 1 HEC HBC H 2.87 0.02 1 3 . 1 HEC HMC H 3.86 0.02 1 4 . 1 HEC HHD H 9.65 0.02 1 5 . 1 HEC HMD H 3.46 0.02 1 6 . 1 HEC HAD1 H 3.87 0.02 1 7 . 1 HEC HAD2 H 3.98 0.02 1 8 . 1 HEC HBD1 H 2.91 0.02 1 9 . 1 HEC HBD2 H 3.06 0.02 1 10 . 1 HEC HHA H 9.22 0.02 1 11 . 1 HEC HAA1 H 3.93 0.02 1 12 . 1 HEC HAA2 H 4.26 0.02 1 13 . 1 HEC HBA1 H 3.34 0.02 2 14 . 1 HEC HBA2 H 3.15 0.02 2 15 . 1 HEC HMA H 3.78 0.02 1 16 . 1 HEC HHB H 10.23 0.02 1 17 . 1 HEC HMB H 4.63 0.02 1 18 . 1 HEC HAB H 6.86 0.02 1 19 . 1 HEC HBB H 2.95 0.02 1 20 . 1 HEC HHC H 9.87 0.02 1 stop_ save_ save_assigned_chemical_shifts_five _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'heme IV' _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 HEC HAC H 6.18 0.02 1 2 . 1 HEC HBC H 0.73 0.02 1 3 . 1 HEC HMC H 3.03 0.02 1 4 . 1 HEC HHD H 9.09 0.02 1 5 . 1 HEC HMD H 3.79 0.02 1 6 . 1 HEC HAD1 H 4.50 0.02 2 7 . 1 HEC HAD2 H 4.24 0.02 2 8 . 1 HEC HBD1 H 3.71 0.02 2 9 . 1 HEC HBD2 H 3.71 0.02 2 10 . 1 HEC HHA H 9.82 0.02 1 11 . 1 HEC HAA1 H 4.69 0.02 1 12 . 1 HEC HAA2 H 3.95 0.02 1 13 . 1 HEC HBA1 H 3.36 0.02 1 14 . 1 HEC HBA2 H 3.62 0.02 1 15 . 1 HEC HMA H 3.37 0.02 1 16 . 1 HEC HHB H 9.36 0.02 1 17 . 1 HEC HMB H 3.64 0.02 1 18 . 1 HEC HAB H 5.99 0.02 1 19 . 1 HEC HBB H 1.90 0.02 1 20 . 1 HEC HHC H 9.21 0.02 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions _Spectrometer_frequency_1H . _Mol_system_component_name 'cyt 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 VAL H 3 VAL HA 6.5 . . . 2 3JHNHA 5 ALA H 5 ALA HA 5.5 . . . 3 3JHNHA 8 ALA H 8 ALA HA 6.2 . . . 4 3JHNHA 10 ILE H 10 ILE HA 8.4 . . . 5 3JHNHA 11 ASP H 11 ASP HA 7.5 . . . 6 3JHNHA 12 PHE H 12 PHE HA 7.5 . . . 7 3JHNHA 13 ILE H 13 ILE HA 8.7 . . . 8 3JHNHA 18 LYS H 18 LYS HA 8.9 . . . 9 3JHNHA 20 LEU H 20 LEU HA 8.3 . . . 10 3JHNHA 21 THR H 21 THR HA 9.0 . . . 11 3JHNHA 26 HIS H 26 HIS HA 8.2 . . . 12 3JHNHA 27 SER H 27 SER HA 5.8 . . . 13 3JHNHA 28 THR H 28 THR HA 6.2 . . . 14 3JHNHA 29 HIS H 29 HIS HA 9.2 . . . 15 3JHNHA 30 LYS H 30 LYS HA 6.3 . . . 16 3JHNHA 31 ASP H 31 ASP HA 6.9 . . . 17 3JHNHA 32 VAL H 32 VAL HA 8.8 . . . 18 3JHNHA 33 LYS H 33 LYS HA 5.5 . . . 19 3JHNHA 35 ASP H 35 ASP HA 6.7 . . . 20 3JHNHA 36 ASP H 36 ASP HA 7.1 . . . 21 3JHNHA 37 CYS H 37 CYS HA 8.3 . . . 22 3JHNHA 40 GLN H 40 GLN HA 9.2 . . . 23 3JHNHA 44 LYS H 44 LYS HA 9.7 . . . 24 3JHNHA 46 TYR H 46 TYR HA 9.9 . . . 25 3JHNHA 47 ALA H 47 ALA HA 6.7 . . . 26 3JHNHA 51 THR H 51 THR HA 5.9 . . . 27 3JHNHA 52 ASP H 52 ASP HA 5.3 . . . 28 3JHNHA 54 CYS H 54 CYS HA 8.6 . . . 29 3JHNHA 55 HIS H 55 HIS HA 8.5 . . . 30 3JHNHA 56 ASN H 56 ASN HA 7.5 . . . 31 3JHNHA 57 ILE H 57 ILE HA 8.3 . . . 32 3JHNHA 59 ASP H 59 ASP HA 7.6 . . . 33 3JHNHA 61 ALA H 61 ALA HA 7.0 . . . 34 3JHNHA 62 ASP H 62 ASP HA 7.8 . . . 35 3JHNHA 64 SER H 64 SER HA 7.6 . . . 36 3JHNHA 65 VAL H 65 VAL HA 5.9 . . . 37 3JHNHA 67 SER H 67 SER HA 6.5 . . . 38 3JHNHA 70 LYS H 70 LYS HA 5.7 . . . 39 3JHNHA 71 VAL H 71 VAL HA 6.8 . . . 40 3JHNHA 72 VAL H 72 VAL HA 6.8 . . . 41 3JHNHA 73 HIS H 73 HIS HA 8.2 . . . 42 3JHNHA 74 ASP H 74 ASP HA 6.3 . . . 43 3JHNHA 75 ALA H 75 ALA HA 5.9 . . . 44 3JHNHA 76 LYS H 76 LYS HA 7.7 . . . 45 3JHNHA 80 LYS H 80 LYS HA 6.6 . . . 46 3JHNHA 82 THR H 82 THR HA 8.0 . . . 47 3JHNHA 84 ILE H 84 ILE HA 7.4 . . . 48 3JHNHA 85 SER H 85 SER HA 5.9 . . . 49 3JHNHA 86 CYS H 86 CYS HA 5.9 . . . 50 3JHNHA 87 HIS H 87 HIS HA 5.5 . . . 51 3JHNHA 88 LYS H 88 LYS HA 5.6 . . . 52 3JHNHA 89 ASP H 89 ASP HA 5.6 . . . 53 3JHNHA 90 LYS H 90 LYS HA 6.1 . . . 54 3JHNHA 91 ALA H 91 ALA HA 5.4 . . . 55 3JHNHA 94 ASP H 94 ASP HA 5.7 . . . 56 3JHNHA 96 GLU H 96 GLU HA 6.9 . . . 57 3JHNHA 97 LEU H 97 LEU HA 6.8 . . . 58 3JHNHA 98 LYS H 98 LYS HA 5.1 . . . 59 3JHNHA 99 LYS H 99 LYS HA 6.2 . . . 60 3JHNHA 101 LEU H 101 LEU HA 8.1 . . . 61 3JHNHA 102 THR H 102 THR HA 10.1 . . . 62 3JHNHA 105 LYS H 105 LYS HA 7.7 . . . 63 3JHNHA 107 SER H 107 SER HA 8.6 . . . 64 3JHNHA 108 ALA H 108 ALA HA 6.3 . . . 65 3JHNHA 109 CYS H 109 CYS HA 6.4 . . . 66 3JHNHA 110 HIS H 110 HIS HA 9.7 . . . 67 3JHNHA 112 SER H 112 SER HA 7.4 . . . stop_ save_