data_19638 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of cytochrome c Y67H ; _BMRB_accession_number 19638 _BMRB_flat_file_name bmr19638.str _Entry_type original _Submission_date 2013-11-26 _Accession_date 2013-11-26 _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 Lan W. X. . 2 Wang Z. H. . 3 Ying T. L. . 4 Yang Z. Z. . 5 Zhang X. . . 6 Wu H. M. . 7 Liu M. L. . 8 Tian X. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 573 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-10-27 original author . stop_ _Original_release_date 2014-10-27 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Basis for Cytochrome c Y67H Mutant to Function as a Peroxidase' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25210769 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lan Wenxian . . 2 Wang Zhonghua . . 3 Yang Zhongzheng . . 4 Ying Tianlei . . 5 Zhang Xu . . 6 Tan Xiangshi . . 7 Liu Maili . . 8 Cao Chunyang . . 9 Huang Zhong-Xian . . stop_ _Journal_abbreviation 'Plos One' _Journal_volume 9 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e107305 _Page_last e107305 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cytochrome c Y67H' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cytochrome c Y67H' $entity_1 'HEME C' $entity_HEC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 11988.768 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; TEFKAGSAKKGATLFKTRCL QCHTVEKGGPHKVGPNLHGI FGRHSGQAEGYSYTDANIKK NVLWDENNMSEHLTNPAKYI PGTKMAFGGLKKEKDRNDLI TYLKKATE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 THR 2 -4 GLU 3 -3 PHE 4 -2 LYS 5 -1 ALA 6 1 GLY 7 2 SER 8 3 ALA 9 4 LYS 10 5 LYS 11 6 GLY 12 7 ALA 13 8 THR 14 9 LEU 15 10 PHE 16 11 LYS 17 12 THR 18 13 ARG 19 14 CYS 20 15 LEU 21 16 GLN 22 17 CYS 23 18 HIS 24 19 THR 25 20 VAL 26 21 GLU 27 22 LYS 28 23 GLY 29 24 GLY 30 25 PRO 31 26 HIS 32 27 LYS 33 28 VAL 34 29 GLY 35 30 PRO 36 31 ASN 37 32 LEU 38 33 HIS 39 34 GLY 40 35 ILE 41 36 PHE 42 37 GLY 43 38 ARG 44 39 HIS 45 40 SER 46 41 GLY 47 42 GLN 48 43 ALA 49 44 GLU 50 45 GLY 51 46 TYR 52 47 SER 53 48 TYR 54 49 THR 55 50 ASP 56 51 ALA 57 52 ASN 58 53 ILE 59 54 LYS 60 55 LYS 61 56 ASN 62 57 VAL 63 58 LEU 64 59 TRP 65 60 ASP 66 61 GLU 67 62 ASN 68 63 ASN 69 64 MET 70 65 SER 71 66 GLU 72 67 HIS 73 68 LEU 74 69 THR 75 70 ASN 76 71 PRO 77 72 ALA 78 73 LYS 79 74 TYR 80 75 ILE 81 76 PRO 82 77 GLY 83 78 THR 84 79 LYS 85 80 MET 86 81 ALA 87 82 PHE 88 83 GLY 89 84 GLY 90 85 LEU 91 86 LYS 92 87 LYS 93 88 GLU 94 89 LYS 95 90 ASP 96 91 ARG 97 92 ASN 98 93 ASP 99 94 LEU 100 95 ILE 101 96 THR 102 97 TYR 103 98 LEU 104 99 LYS 105 100 LYS 106 101 ALA 107 102 THR 108 103 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 131 "cytochrome c" 100.00 108 98.15 99.07 1.14e-71 BMRB 15301 Cytc 100.00 108 97.22 98.15 1.14e-70 BMRB 17845 yCc 99.07 108 98.13 99.07 5.15e-71 BMRB 17846 yCc 99.07 108 98.13 99.07 5.15e-71 BMRB 17903 Iso-1-cytochrome 100.00 108 98.15 99.07 5.20e-71 BMRB 17904 Iso-1-cytochrome 100.00 108 98.15 99.07 5.20e-71 PDB 1CHH "Structural Studies Of The Roles Of Residues 82 And 85 At The Interactive Face Of Cytochrome C" 100.00 108 97.22 99.07 3.29e-71 PDB 1CHJ "Structural Studies Of The Roles Of Residues 82 And 85 At The Interactive Face Of Cytochrome C" 100.00 108 97.22 98.15 7.46e-71 PDB 1CRG "The Role Of A Conserved Internal Water Molecule And Its Associated Hydrogen Bond Network In Cytochrome C" 100.00 108 97.22 98.15 1.80e-70 PDB 1CRI "The Role Of A Conserved Internal Water Molecule And Its Associated Hydrogen Bond Network In Cytochrome C" 100.00 108 97.22 97.22 5.09e-70 PDB 1CRJ "The Role Of A Conserved Internal Water Molecule And Its Associated Hydrogen Bond Network In Cytochrome C" 100.00 108 97.22 97.22 5.09e-70 PDB 1CSU "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" 100.00 108 97.22 98.15 9.69e-71 PDB 1CSV "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" 100.00 108 97.22 98.15 4.42e-71 PDB 1CSW "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" 100.00 108 97.22 99.07 2.01e-71 PDB 1CSX "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" 100.00 108 97.22 98.15 8.98e-71 PDB 1CTY "Mutation Of Tyrosine-67 In Cytochrome C Significantly Alters The Local Heme Environment" 100.00 108 98.15 98.15 2.98e-71 PDB 1CTZ "Mutation Of Tyrosine-67 In Cytochrome C Significantly Alters The Local Heme Environment" 100.00 108 98.15 98.15 2.98e-71 PDB 1IRV "Cytochrome C Isozyme 1, Reduced, Mutant With Ile 75 Replaced By Met And Cys 102 Replaced By Thr" 100.00 108 97.22 99.07 2.98e-71 PDB 1IRW "Cytochrome C Isozyme 1, Reduced, Mutant With Asn 52 Replaced By Ala And Cys 102 Replaced By Thr" 100.00 108 97.22 98.15 1.15e-70 PDB 1KYO "Yeast Cytochrome Bc1 Complex With Bound Substrate Cytochrome C" 100.00 108 97.22 98.15 9.18e-71 PDB 1LMS "Structural Model For An Alkaline Form Of Ferricytochrome C" 100.00 108 98.15 99.07 8.79e-72 PDB 1NMI "Solution Structure Of The Imidazole Complex Of Iso-1 Cytochrome C" 100.00 108 98.15 99.07 1.18e-71 PDB 1S6V "Structure Of A Cytochrome C Peroxidase-Cytochrome C Site Specific Cross-Link" 99.07 108 97.20 98.13 4.00e-70 PDB 1U74 "Electron Transfer Complex Between Cytochrome C And Cytochrome C Peroxidase" 100.00 108 97.22 99.07 2.70e-71 PDB 1YCC "High-Resolution Refinement Of Yeast Iso-1-Cytochrome C And Comparisons With Other Eukaryotic Cytochromes C" 100.00 108 97.22 98.15 9.18e-71 PDB 1YFC "Solution Nmr Structure Of A Yeast Iso-1-Ferrocytochrome C" 99.07 108 97.20 99.07 1.53e-70 PDB 1YIC "The Oxidized Saccharomyces Cerevisiae Iso-1-Cytochrome C, Nmr, 20 Structures" 100.00 108 97.22 99.07 2.89e-71 PDB 2BCN "Solvent Isotope Effects On Interfacial Protein Electron Transfer Between Cytochrome C And Cytochrome C Peroxidase" 100.00 108 97.22 99.07 2.70e-71 PDB 2GB8 "Solution Structure Of The Complex Between Yeast Iso-1- Cytochrome C And Yeast Cytochrome C Peroxidase" 100.00 108 97.22 98.15 1.15e-70 PDB 2HV4 "Nmr Solution Structure Refinement Of Yeast Iso-1- Ferrocytochrome C" 100.00 108 98.15 99.07 1.18e-71 PDB 2JQR "Solution Model Of Crosslinked Complex Of Cytochrome C And Adrenodoxin" 100.00 108 97.22 98.15 1.14e-70 PDB 2LIR "Nmr Solution Structure Of Yeast Iso-1-Cytochrome C Mutant P71h In Oxidized States" 100.00 108 98.15 99.07 5.20e-71 PDB 2LIT "Nmr Solution Structure Of Yeast Iso-1-Cytochrome C Mutant P71h In Reduced States" 100.00 108 98.15 99.07 5.20e-71 PDB 2MHM "Solution Structure Of Cytochrome C Y67h" 100.00 108 100.00 100.00 2.67e-73 PDB 2N18 "Dominant Form Of The Low-affinity Complex Of Yeast Cytochrome C And Cytochrome C Peroxidase" 100.00 108 97.22 98.15 1.15e-70 PDB 2ORL "Solution Structure Of The Cytochrome C- Para-Aminophenol Adduct" 100.00 108 98.15 99.07 1.18e-71 PDB 2PCC "Crystal Structure Of A Complex Between Electron Transfer Partners, Cytochrome C Peroxidase And Cytochrome C" 100.00 108 97.22 98.15 1.15e-70 PDB 2YCC "Oxidation State-Dependent Conformational Changes In Cytochrome C" 100.00 108 98.15 99.07 1.14e-71 PDB 3CX5 "Structure Of Complex Iii With Bound Cytochrome C In Reduced State And Definition Of A Minimal Core Interface For Electron Trans" 100.00 108 97.22 98.15 9.18e-71 PDB 3TYI "Crystal Structure Of Cytochrome C - P-Sulfonatocalix[4]arene Complexes" 100.00 108 98.15 99.07 1.18e-71 PDB 4MU8 "Crystal Structure Of An Oxidized Form Of Yeast Iso-1-cytochrome C At Ph 8.8" 100.00 108 98.15 100.00 3.55e-72 PDB 4N0K "Atomic Resolution Crystal Structure Of A Cytochrome C-calixarene Complex" 100.00 108 97.22 98.15 1.14e-70 PDB 4P4Q "Complex Of Yeast Cytochrome C Peroxidase (w191f) With Iso-1 Cytochrome C" 95.37 103 97.09 98.06 5.71e-67 DBJ GAA24396 "K7_Cyc1p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 109 97.22 98.15 9.78e-71 EMBL CAA24605 "unnamed protein product [Saccharomyces cerevisiae]" 100.00 109 97.22 98.15 9.78e-71 EMBL CAA89576 "CYC1 [Saccharomyces cerevisiae]" 100.00 109 97.22 98.15 9.78e-71 EMBL CAY80764 "Cyc1p [Saccharomyces cerevisiae EC1118]" 100.00 109 97.22 98.15 9.78e-71 GB AAA62856 "iso-1-cytochrome c [Saccharomyces cerevisiae]" 100.00 109 97.22 98.15 9.78e-71 GB AAA88751 "ORF; putative, partial [Saccharomyces cerevisiae]" 100.00 109 97.22 98.15 9.78e-71 GB AAB59344 "iso-1-cytochrome c [Saccharomyces cerevisiae]" 100.00 109 97.22 98.15 9.78e-71 GB AHY79034 "Cyc1p [Saccharomyces cerevisiae YJM993]" 100.00 109 97.22 98.15 9.78e-71 GB AJP39735 "Cyc1p [Saccharomyces cerevisiae YJM1078]" 100.00 109 97.22 98.15 9.78e-71 PRF 1409323A "CYC1 locus" 100.00 109 97.22 98.15 9.78e-71 REF NP_012582 "cytochrome c isoform 1 [Saccharomyces cerevisiae S288c]" 100.00 109 97.22 98.15 9.78e-71 SP P00044 "RecName: Full=Cytochrome c iso-1" 100.00 109 97.22 98.15 9.78e-71 TPG DAA08835 "TPA: cytochrome c isoform 1 [Saccharomyces cerevisiae S288c]" 100.00 109 97.22 98.15 9.78e-71 stop_ save_ ############# # Ligands # ############# save_HEC _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_HEC (HEME C)" _BMRB_code HEC _PDB_code HEC _Molecular_mass 618.503 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? NA NA N . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? NB NB N . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? NC NC N . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? ND ND N . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? HHA HHA H . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? H2A H2A H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HAB HAB H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBB3 HBB3 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HAC HAC H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBC3 HBC3 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? H2D H2D H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? SING NB C1B ? ? SING NB C4B ? ? DOUB C1B C2B ? ? SING C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? DOUB C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? SING CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? DOUB C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? SING CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING CBC HBC3 ? ? SING ND C1D ? ? SING ND C4D ? ? DOUB C1D C2D ? ? SING C2D C3D ? ? SING C2D CMD ? ? DOUB C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 'CYC1 YJR048W J1653' 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 $entity_1 'recombinant technology' . Escherichia coli BL21 pBTR2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50mM phosphate buffer NA; 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' 'phosphate buffer NA' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' 'phosphate buffer NA' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model NMR _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_2 save_ save_DQCOSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQCOSY _Sample_label $sample_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 NOESY TOCSY DQCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'cytochrome c Y67H' _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 -4 2 GLU HB2 H 2.153 0 . 2 -4 2 GLU HB3 H 2.153 0 . 3 -4 2 GLU HG2 H 2.323 0 . 4 -4 2 GLU HG3 H 2.323 0 . 5 -3 3 PHE H H 8.608 0.004 . 6 -3 3 PHE HA H 4.259 0.004 . 7 -3 3 PHE HB2 H 2.929 0.003 . 8 -3 3 PHE HB3 H 2.579 0.007 . 9 -3 3 PHE HD1 H 6.926 0.001 . 10 -3 3 PHE HD2 H 6.926 0.001 . 11 -3 3 PHE HE1 H 7.172 0.002 . 12 -3 3 PHE HE2 H 7.172 0.002 . 13 -3 3 PHE HZ H 7.121 0.007 . 14 -2 4 LYS H H 6.577 0.006 . 15 -2 4 LYS HA H 3.793 0.007 . 16 -2 4 LYS HB2 H 1.302 0.001 . 17 -2 4 LYS HB3 H 1.242 0.001 . 18 -2 4 LYS HG2 H 1.13 0.006 . 19 -2 4 LYS HG3 H 1.13 0.006 . 20 -2 4 LYS HD2 H 1.384 0.005 . 21 -2 4 LYS HD3 H 1.384 0.005 . 22 -2 4 LYS HE2 H 2.825 0.008 . 23 -2 4 LYS HE3 H 2.588 0.006 . 24 -1 5 ALA H H 7.741 0.009 . 25 -1 5 ALA HA H 3.582 0.015 . 26 -1 5 ALA HB H 1.245 0.006 . 27 1 6 GLY H H 8.107 0.03 . 28 1 6 GLY HA2 H 4.312 0.002 . 29 1 6 GLY HA3 H 3.387 0.019 . 30 2 7 SER H H 9.424 0.003 . 31 2 7 SER HB2 H 3.812 0.009 . 32 2 7 SER HB3 H 3.595 0.009 . 33 3 8 ALA H H 9.092 0.008 . 34 3 8 ALA HA H 3.98 0.005 . 35 3 8 ALA HB H 1.84 0.006 . 36 4 9 LYS H H 8.086 0.003 . 37 4 9 LYS HA H 4.273 0.001 . 38 4 9 LYS HB2 H 2 0.006 . 39 4 9 LYS HB3 H 1.865 0.007 . 40 5 10 LYS H H 7.755 0.003 . 41 5 10 LYS HA H 4.05 0.005 . 42 5 10 LYS HB2 H 1.783 0 . 43 5 10 LYS HB3 H 1.783 0 . 44 5 10 LYS HD2 H 1.688 0 . 45 5 10 LYS HD3 H 1.688 0 . 46 6 11 GLY H H 8.694 0.007 . 47 6 11 GLY HA2 H 4.043 0.009 . 48 6 11 GLY HA3 H 3.286 0.008 . 49 7 12 ALA H H 7.999 0.008 . 50 7 12 ALA HA H 2.346 0.007 . 51 7 12 ALA HB H 1.207 0.005 . 52 8 13 THR H H 7.203 0.005 . 53 8 13 THR HA H 3.898 0.002 . 54 8 13 THR HB H 4.166 0.006 . 55 8 13 THR HG2 H 1.222 0.004 . 56 9 14 LEU H H 7.846 0.005 . 57 9 14 LEU HA H 3.844 0.007 . 58 9 14 LEU HB2 H 1.838 0.014 . 59 9 14 LEU HB3 H 1.838 0.014 . 60 9 14 LEU HG H 1.506 0.002 . 61 9 14 LEU HD1 H 0.627 0.006 . 62 9 14 LEU HD2 H 0.833 0.006 . 63 10 15 PHE H H 8.651 0.009 . 64 10 15 PHE HA H 3.503 0.003 . 65 10 15 PHE HB2 H 2.958 0.008 . 66 10 15 PHE HB3 H 2.703 0.005 . 67 10 15 PHE HD1 H 7.731 0.011 . 68 10 15 PHE HD2 H 7.731 0.011 . 69 10 15 PHE HE1 H 8.158 0.005 . 70 10 15 PHE HE2 H 8.158 0.005 . 71 10 15 PHE HZ H 8.507 0.008 . 72 11 16 LYS H H 8.365 0.008 . 73 11 16 LYS HA H 4.223 0.05 . 74 11 16 LYS HB2 H 2.164 0.001 . 75 11 16 LYS HB3 H 1.812 0.005 . 76 11 16 LYS HG2 H 1.383 0 . 77 11 16 LYS HG3 H 1.383 0 . 78 11 16 LYS HE2 H 2.864 0.006 . 79 11 16 LYS HE3 H 2.864 0.006 . 80 12 17 THR H H 7.959 0.007 . 81 12 17 THR HA H 4.361 0 . 82 12 17 THR HB H 4.181 0.002 . 83 12 17 THR HG2 H 1.33 0.003 . 84 13 18 ARG H H 8.338 0.005 . 85 13 18 ARG HA H 4.586 0.004 . 86 13 18 ARG HB2 H 1.418 0.003 . 87 13 18 ARG HB3 H 1.043 0.001 . 88 13 18 ARG HG2 H 1.248 0.002 . 89 13 18 ARG HG3 H 1.08 0 . 90 13 18 ARG HD2 H 2.655 0 . 91 13 18 ARG HD3 H 2.655 0 . 92 14 19 CYS H H 8.047 0.007 . 93 14 19 CYS HA H 0.914 0.006 . 94 14 19 CYS HB2 H 2.822 0.007 . 95 14 19 CYS HB3 H 2.572 0.003 . 96 15 20 LEU H H 8.07 0.009 . 97 15 20 LEU HA H 6.118 0.01 . 98 15 20 LEU HB2 H 2.625 0.002 . 99 15 20 LEU HB3 H 2.146 0.001 . 100 15 20 LEU HG H 2.529 0.002 . 101 15 20 LEU HD1 H 1.445 0 . 102 15 20 LEU HD2 H 2.025 0.003 . 103 16 21 GLN H H 10.022 0.003 . 104 16 21 GLN HA H 4.658 0.005 . 105 16 21 GLN HB2 H 2.615 0.004 . 106 16 21 GLN HB3 H 2.371 0.008 . 107 16 21 GLN HG2 H 2.942 0.005 . 108 16 21 GLN HG3 H 2.786 0.005 . 109 16 21 GLN HE21 H 6.903 0.001 . 110 16 21 GLN HE22 H 7.597 0.004 . 111 17 22 CYS H H 9.73 0.007 . 112 17 22 CYS HA H 6.188 0.034 . 113 17 22 CYS HB2 H 2.366 0.005 . 114 17 22 CYS HB3 H 2.313 0.003 . 115 18 23 HIS H H 11.098 0.003 . 116 18 23 HIS HA H 8.844 0.01 . 117 18 23 HIS HB2 H 15.552 0.005 . 118 18 23 HIS HB3 H 8.365 0.003 . 119 18 23 HIS HD1 H 10.107 0 . 120 19 24 THR H H 10.18 0.012 . 121 19 24 THR HA H 6.298 0.011 . 122 19 24 THR HB H 5.457 0.009 . 123 19 24 THR HG2 H 2.174 0.011 . 124 20 25 VAL H H 8.927 0.011 . 125 20 25 VAL HA H 5.004 0.004 . 126 20 25 VAL HB H 2.11 0.002 . 127 20 25 VAL HG1 H 0.946 0.002 . 128 20 25 VAL HG2 H 0.946 0.002 . 129 21 26 GLU H H 9.46 0.007 . 130 21 26 GLU HA H 4.619 0.007 . 131 21 26 GLU HB2 H 2.171 0.005 . 132 21 26 GLU HB3 H 2.088 0.003 . 133 22 27 LYS H H 9.064 0.001 . 134 22 27 LYS HA H 3.626 0 . 135 23 28 GLY H H 9.543 0.001 . 136 23 28 GLY HA2 H 4.045 0.004 . 137 23 28 GLY HA3 H 3.724 0.001 . 138 24 29 GLY H H 8.296 0.002 . 139 24 29 GLY HA2 H 4.416 0 . 140 24 29 GLY HA3 H 3.691 0 . 141 25 30 PRO HA H 4.497 0 . 142 25 30 PRO HG2 H 2.073 0 . 143 25 30 PRO HG3 H 1.973 0 . 144 25 30 PRO HD2 H 3.792 0.01 . 145 25 30 PRO HD3 H 3.655 0 . 146 26 31 HIS H H 8.931 0.002 . 147 26 31 HIS HA H 5.275 0.008 . 148 26 31 HIS HB2 H 3.113 0.003 . 149 26 31 HIS HB3 H 2.962 0.06 . 150 26 31 HIS HD2 H 6.97 0.001 . 151 26 31 HIS HE1 H 7.805 0.007 . 152 27 32 LYS H H 8.362 0.004 . 153 27 32 LYS HA H 4.67 0 . 154 27 32 LYS HB2 H 2.536 0.002 . 155 27 32 LYS HB3 H 1.805 0.002 . 156 28 33 VAL H H 7.72 0.002 . 157 28 33 VAL HA H 3.136 0.011 . 158 28 33 VAL HB H 1.298 0.005 . 159 28 33 VAL HG1 H -0.065 0.008 . 160 28 33 VAL HG2 H 0.761 0.001 . 161 29 34 GLY H H 7.705 0.006 . 162 29 34 GLY HA2 H -0.494 0.014 . 163 29 34 GLY HA3 H -3.07 0.012 . 164 30 35 PRO HA H 4.118 0.006 . 165 30 35 PRO HB2 H 1.749 0.011 . 166 30 35 PRO HB3 H 0.129 0.005 . 167 30 35 PRO HG2 H -0.71 0.009 . 168 30 35 PRO HG3 H 0.013 0.008 . 169 30 35 PRO HD3 H -1.613 0 . 170 31 36 ASN H H 11.993 0.003 . 171 31 36 ASN HA H 5.917 0.009 . 172 31 36 ASN HB2 H 3.007 0.007 . 173 31 36 ASN HB3 H 2.627 0.003 . 174 31 36 ASN HD21 H 8.136 0.007 . 175 32 37 LEU H H 9.445 0.009 . 176 32 37 LEU HA H 4.46 0.002 . 177 32 37 LEU HB2 H 2.541 0.003 . 178 32 37 LEU HB3 H 2.071 0.005 . 179 32 37 LEU HG H 1.645 0.001 . 180 32 37 LEU HD1 H 0.618 0.004 . 181 32 37 LEU HD2 H 1.082 0.007 . 182 33 38 HIS H H 8.051 0.008 . 183 33 38 HIS HA H 4.106 0.005 . 184 33 38 HIS HB2 H 3.329 0.003 . 185 33 38 HIS HB3 H 3.23 0.007 . 186 33 38 HIS HD2 H 6.248 0 . 187 33 38 HIS HE1 H 6.929 0 . 188 34 39 GLY H H 9.066 0.006 . 189 34 39 GLY HA2 H 3.767 0 . 190 34 39 GLY HA3 H 3.676 0.002 . 191 35 40 ILE H H 7.068 0.01 . 192 35 40 ILE HA H 3.561 0.006 . 193 35 40 ILE HB H 1.467 0.002 . 194 35 40 ILE HG12 H 1.025 0.001 . 195 35 40 ILE HG13 H 0.492 0.001 . 196 35 40 ILE HG2 H -0.119 0.003 . 197 35 40 ILE HD1 H 0.217 0.009 . 198 36 41 PHE H H 7.901 0.005 . 199 36 41 PHE HA H 3.912 0.004 . 200 36 41 PHE HB2 H 2.834 0.008 . 201 36 41 PHE HB3 H 2.717 0.003 . 202 36 41 PHE HD1 H 6.931 0.008 . 203 36 41 PHE HD2 H 6.931 0.008 . 204 36 41 PHE HE1 H 6.359 0.003 . 205 36 41 PHE HE2 H 6.359 0.003 . 206 36 41 PHE HZ H 6.36 0.002 . 207 37 42 GLY H H 8.766 0.001 . 208 37 42 GLY HA2 H 4.175 0.002 . 209 37 42 GLY HA3 H 3.557 0.005 . 210 38 43 ARG H H 7.962 0.009 . 211 38 43 ARG HA H 4.615 0.003 . 212 38 43 ARG HB2 H 1.786 0.005 . 213 38 43 ARG HB3 H 1.786 0.005 . 214 38 43 ARG HG2 H 1.962 0.004 . 215 38 43 ARG HG3 H 1.962 0.004 . 216 38 43 ARG HD2 H 3.208 0.004 . 217 38 43 ARG HD3 H 3.208 0.004 . 218 39 44 HIS H H 8.064 0.005 . 219 39 44 HIS HA H 5.062 0.011 . 220 39 44 HIS HB2 H 2.932 0.004 . 221 39 44 HIS HB3 H 2.788 0.009 . 222 39 44 HIS HD2 H 6.712 0.009 . 223 39 44 HIS HE1 H 8.236 0.004 . 224 40 45 SER H H 8.588 0.009 . 225 40 45 SER HA H 4.601 0.006 . 226 40 45 SER HB2 H 4.117 0.02 . 227 40 45 SER HB3 H 3.762 0.007 . 228 41 46 GLY H H 8.93 0.004 . 229 41 46 GLY HA2 H 3.061 0.009 . 230 41 46 GLY HA3 H 1.111 0.005 . 231 42 47 GLN H H 7.865 0.005 . 232 42 47 GLN HB2 H 2.437 0 . 233 42 47 GLN HB3 H 1.677 0.009 . 234 42 47 GLN HG2 H 2.193 0 . 235 42 47 GLN HG3 H 2.111 0 . 236 42 47 GLN HE21 H 6.765 0 . 237 43 48 ALA H H 8.062 0.006 . 238 43 48 ALA HA H 4.336 0.006 . 239 43 48 ALA HB H 1.559 0.003 . 240 44 49 GLU H H 8.924 0.002 . 241 44 49 GLU HA H 4.175 0 . 242 44 49 GLU HB2 H 2.345 0.002 . 243 44 49 GLU HB3 H 2.117 0.001 . 244 44 49 GLU HG2 H 2.42 0.001 . 245 44 49 GLU HG3 H 2.42 0.001 . 246 45 50 GLY HA2 H 4.29 0.003 . 247 46 51 TYR H H 7.033 0.003 . 248 46 51 TYR HA H 3.845 0.005 . 249 46 51 TYR HB2 H 1.526 0.009 . 250 46 51 TYR HB3 H 0.692 0.009 . 251 46 51 TYR HD1 H 6.248 0.001 . 252 46 51 TYR HE1 H 3.686 0.001 . 253 46 51 TYR HE2 H 5.115 0.004 . 254 47 52 SER HA H 4.283 0 . 255 47 52 SER HB2 H 3.161 0 . 256 47 52 SER HB3 H 3 0 . 257 48 53 TYR H H 7.905 0.014 . 258 48 53 TYR HA H 4.242 0.001 . 259 48 53 TYR HB2 H 3.343 0.007 . 260 48 53 TYR HB3 H 2.532 0.003 . 261 48 53 TYR HD1 H 6.988 0.004 . 262 48 53 TYR HD2 H 6.988 0.004 . 263 48 53 TYR HE1 H 8.299 0.001 . 264 48 53 TYR HE2 H 8.299 0.001 . 265 49 54 THR H H 9.712 0.007 . 266 49 54 THR HA H 4.124 0.001 . 267 49 54 THR HB H 4.6 0.004 . 268 49 54 THR HG2 H 1.417 0.009 . 269 50 55 ASP H H 8.682 0.007 . 270 50 55 ASP HA H 4.261 0.007 . 271 50 55 ASP HB2 H 2.639 0.005 . 272 50 55 ASP HB3 H 2.578 0.001 . 273 51 56 ALA H H 7.802 0.006 . 274 51 56 ALA HA H 4.182 0.002 . 275 51 56 ALA HB H 1.553 0.005 . 276 52 57 ASN H H 8.422 0.008 . 277 52 57 ASN HA H 4.687 0.007 . 278 52 57 ASN HB2 H 3.292 0.005 . 279 52 57 ASN HB3 H 3.077 0.006 . 280 52 57 ASN HD21 H 7.146 0.007 . 281 52 57 ASN HD22 H 7.771 0.005 . 282 53 58 ILE H H 7.686 0.006 . 283 53 58 ILE HA H 3.68 0.007 . 284 53 58 ILE HB H 1.909 0.001 . 285 53 58 ILE HG12 H 1.643 0.005 . 286 53 58 ILE HG13 H 1.11 0.005 . 287 53 58 ILE HG2 H 0.879 0.001 . 288 53 58 ILE HD1 H 0.892 0.006 . 289 54 59 LYS H H 9.101 0.003 . 290 54 59 LYS HA H 3.929 0.002 . 291 54 59 LYS HB2 H 1.86 0.003 . 292 54 59 LYS HB3 H 1.627 0.004 . 293 54 59 LYS HG2 H 1.479 0 . 294 54 59 LYS HG3 H 1.333 0 . 295 54 59 LYS HD2 H 1.556 0 . 296 54 59 LYS HD3 H 1.556 0 . 297 55 60 LYS H H 7.355 0.012 . 298 55 60 LYS HA H 4.036 0.008 . 299 55 60 LYS HB2 H 1.99 0 . 300 55 60 LYS HB3 H 1.895 0.005 . 301 55 60 LYS HG2 H 1.218 0.007 . 302 55 60 LYS HG3 H 1.218 0.007 . 303 56 61 ASN H H 7.506 0.004 . 304 56 61 ASN HA H 4.325 0.008 . 305 56 61 ASN HB2 H 3.027 0.012 . 306 56 61 ASN HB3 H 2.29 0.002 . 307 56 61 ASN HD21 H 6.499 0 . 308 56 61 ASN HD22 H 7.664 0.007 . 309 57 62 VAL H H 7.341 0.005 . 310 57 62 VAL HA H 4.191 0.016 . 311 57 62 VAL HB H 1.341 0 . 312 57 62 VAL HG1 H 0.159 0.011 . 313 57 62 VAL HG2 H 0.364 0.003 . 314 58 63 LEU H H 8.22 0.008 . 315 58 63 LEU HA H 3.798 0.004 . 316 58 63 LEU HB2 H 1.49 0.007 . 317 58 63 LEU HB3 H 0.903 0.002 . 318 58 63 LEU HG H 0.974 0.005 . 319 58 63 LEU HD1 H 0.38 0.008 . 320 58 63 LEU HD2 H 0.555 0.003 . 321 59 64 TRP H H 7.973 0.009 . 322 59 64 TRP HA H 5.115 0.006 . 323 59 64 TRP HB2 H 3.562 0.004 . 324 59 64 TRP HB3 H 2.242 0.009 . 325 59 64 TRP HD1 H 6.797 0.015 . 326 59 64 TRP HE1 H 8.931 0.002 . 327 59 64 TRP HE3 H 7.521 0.008 . 328 59 64 TRP HZ2 H 6.455 0.014 . 329 59 64 TRP HZ3 H 7.542 0.009 . 330 59 64 TRP HH2 H 6.38 0.014 . 331 60 65 ASP H H 10.093 0.009 . 332 60 65 ASP HA H 4.737 0 . 333 60 65 ASP HB2 H 2.965 0.003 . 334 60 65 ASP HB3 H 2.695 0.003 . 335 61 66 GLU H H 10.09 0.005 . 336 61 66 GLU HA H 3.338 0.007 . 337 61 66 GLU HB2 H 1.287 0.007 . 338 61 66 GLU HB3 H 1.105 0.003 . 339 61 66 GLU HG2 H 0.831 0.003 . 340 61 66 GLU HG3 H 0.831 0.003 . 341 62 67 ASN H H 8.211 0.013 . 342 62 67 ASN HA H 4.456 0.006 . 343 62 67 ASN HB2 H 2.884 0.01 . 344 62 67 ASN HB3 H 2.787 0.003 . 345 62 67 ASN HD21 H 7.138 0.001 . 346 62 67 ASN HD22 H 7.779 0.002 . 347 63 68 ASN H H 9.331 0.008 . 348 63 68 ASN HA H 4.55 0.005 . 349 63 68 ASN HB2 H 3.311 0.005 . 350 63 68 ASN HB3 H 2.893 0.006 . 351 63 68 ASN HD21 H 6.98 0.004 . 352 63 68 ASN HD22 H 7.227 0.007 . 353 64 69 MET H H 8.702 0.014 . 354 64 69 MET HA H 4.321 0.011 . 355 64 69 MET HB2 H 2.447 0.008 . 356 64 69 MET HB3 H 1.994 0.004 . 357 64 69 MET HG2 H 1.734 0.005 . 358 64 69 MET HG3 H 1.734 0.005 . 359 64 69 MET HE H -0.069 0.01 . 360 65 70 SER H H 7.442 0.005 . 361 65 70 SER HA H 3.445 0.002 . 362 65 70 SER HB2 H 4.089 0.014 . 363 65 70 SER HB3 H 3.841 0.001 . 364 66 71 GLU H H 7.574 0.004 . 365 66 71 GLU HA H 3.857 0.001 . 366 66 71 GLU HB2 H 1.994 0.001 . 367 66 71 GLU HB3 H 1.857 0.001 . 368 66 71 GLU HG2 H 2.409 0.003 . 369 66 71 GLU HG3 H 2.188 0.002 . 370 67 72 HIS H H 8.297 0.001 . 371 67 72 HIS HA H 4.279 0.004 . 372 67 72 HIS HB2 H 3.177 0.002 . 373 67 72 HIS HB3 H 3.122 0.005 . 374 67 72 HIS HD1 H 9.026 0.009 . 375 67 72 HIS HD2 H 6.82 0.004 . 376 67 72 HIS HE1 H 7.996 0.006 . 377 68 73 LEU H H 8.06 0.005 . 378 68 73 LEU HA H 3.356 0.004 . 379 68 73 LEU HB2 H 1.051 0.007 . 380 68 73 LEU HB3 H 0.231 0.005 . 381 68 73 LEU HG H 0.684 0.007 . 382 68 73 LEU HD1 H -3.045 0.011 . 383 68 73 LEU HD2 H -1.021 0.006 . 384 69 74 THR H H 7.327 0.004 . 385 69 74 THR HA H 3.792 0.002 . 386 69 74 THR HG2 H 1.142 0.001 . 387 70 75 ASN H H 6.715 0.002 . 388 70 75 ASN HA H 5.027 0.001 . 389 70 75 ASN HB2 H 3.257 0.02 . 390 70 75 ASN HB3 H 3.044 0.006 . 391 70 75 ASN HD21 H 7.009 0 . 392 71 76 PRO HA H 5.961 0.007 . 393 71 76 PRO HB2 H 5.381 0.007 . 394 71 76 PRO HB3 H 4.997 0.004 . 395 71 76 PRO HG2 H 4.542 0.06 . 396 71 76 PRO HD2 H 3.923 0.011 . 397 71 76 PRO HD3 H 2.772 0 . 398 72 77 ALA H H 9.052 0.002 . 399 72 77 ALA HA H 5.125 0.002 . 400 72 77 ALA HB H 2.112 0.001 . 401 73 78 LYS H H 7.914 0.009 . 402 73 78 LYS HA H 4.569 0.003 . 403 73 78 LYS HB2 H 2.187 0.005 . 404 73 78 LYS HB3 H 2.098 0.001 . 405 73 78 LYS HG2 H 1.679 0.004 . 406 73 78 LYS HG3 H 1.679 0.004 . 407 73 78 LYS HD2 H 1.93 0.008 . 408 73 78 LYS HD3 H 1.93 0.008 . 409 74 79 TYR H H 8.52 0.006 . 410 74 79 TYR HA H 5.027 0.004 . 411 74 79 TYR HB2 H 4.279 0.003 . 412 74 79 TYR HB3 H 3.954 0.002 . 413 74 79 TYR HD1 H 7.635 0.006 . 414 74 79 TYR HD2 H 7.635 0.006 . 415 74 79 TYR HE1 H 7.032 0.009 . 416 74 79 TYR HE2 H 7.032 0.009 . 417 74 79 TYR HH H 9.075 0.003 . 418 75 80 ILE H H 9.542 0.005 . 419 75 80 ILE HA H 4.661 0.002 . 420 75 80 ILE HB H 3.386 0.007 . 421 75 80 ILE HG12 H 1.498 0.001 . 422 75 80 ILE HG13 H 3.212 0.001 . 423 75 80 ILE HG2 H 1.152 0.008 . 424 75 80 ILE HD1 H 1.867 0.007 . 425 76 81 PRO HA H 5.127 0.007 . 426 76 81 PRO HB2 H 2.561 0.004 . 427 76 81 PRO HB3 H 2.089 0.005 . 428 76 81 PRO HG2 H 2.274 0.003 . 429 76 81 PRO HG3 H 2.274 0.003 . 430 76 81 PRO HD2 H 3.729 0.004 . 431 76 81 PRO HD3 H 3.729 0.004 . 432 77 82 GLY H H 9.573 0.009 . 433 77 82 GLY HA2 H 4.587 0.002 . 434 77 82 GLY HA3 H 3.901 0.002 . 435 78 83 THR H H 9.274 0.009 . 436 78 83 THR HA H 5.058 0.003 . 437 78 83 THR HB H 5.703 0.003 . 438 78 83 THR HG2 H 3.14 0.01 . 439 79 84 LYS H H 8.06 0.012 . 440 79 84 LYS HB3 H 1.565 0.005 . 441 79 84 LYS HG2 H 1.041 0 . 442 79 84 LYS HG3 H 0.221 0 . 443 79 84 LYS HD2 H 0.692 0.001 . 444 79 84 LYS HD3 H 0.692 0.001 . 445 79 84 LYS HE2 H 2.354 0.004 . 446 79 84 LYS HE3 H 2.136 0.005 . 447 80 85 MET H H 8.67 0.004 . 448 80 85 MET HB2 H -27.312 0 . 449 80 85 MET HB3 H -27.312 0 . 450 81 86 ALA H H 8.06 0.008 . 451 81 86 ALA HB H 1.111 0 . 452 82 87 PHE H H 8.446 0.002 . 453 82 87 PHE HA H 4.562 0.001 . 454 82 87 PHE HB2 H 3.245 0.003 . 455 82 87 PHE HB3 H 2.981 0.003 . 456 82 87 PHE HD1 H 6.98 0.008 . 457 82 87 PHE HD2 H 6.98 0.008 . 458 82 87 PHE HE1 H 6.723 0.011 . 459 82 87 PHE HE2 H 6.723 0.011 . 460 82 87 PHE HZ H 6.319 0.234 . 461 83 88 GLY H H 7.142 0.004 . 462 83 88 GLY HA2 H 4.271 0.006 . 463 83 88 GLY HA3 H 4.271 0.006 . 464 84 89 GLY H H 8.211 0 . 465 84 89 GLY HA3 H 2.973 0.002 . 466 85 90 LEU H H 8.16 0.001 . 467 85 90 LEU HA H 4.255 0.006 . 468 85 90 LEU HB2 H 1.133 0 . 469 85 90 LEU HB3 H 0.721 0.002 . 470 85 90 LEU HG H 0.833 0.004 . 471 85 90 LEU HD1 H 0.192 0.011 . 472 85 90 LEU HD2 H 0.539 0.009 . 473 86 91 LYS H H 8.44 0.002 . 474 86 91 LYS HA H 3.955 0.002 . 475 86 91 LYS HB2 H 1.739 0.005 . 476 86 91 LYS HB3 H 1.739 0.005 . 477 86 91 LYS HG2 H 1.379 0 . 478 86 91 LYS HG3 H 1.379 0 . 479 86 91 LYS HE2 H 2.992 0.006 . 480 86 91 LYS HE3 H 2.992 0.006 . 481 87 92 LYS H H 8.8 0.001 . 482 87 92 LYS HA H 4.37 0.002 . 483 87 92 LYS HB2 H 1.672 0.008 . 484 87 92 LYS HB3 H 1.496 0.004 . 485 87 92 LYS HG2 H 1.317 0 . 486 87 92 LYS HG3 H 1.317 0 . 487 87 92 LYS HD2 H 1.865 0.005 . 488 87 92 LYS HD3 H 1.865 0.005 . 489 88 93 GLU H H 8.971 0.01 . 490 88 93 GLU HA H 3.426 0.002 . 491 88 93 GLU HB2 H 2.13 0.001 . 492 88 93 GLU HB3 H 1.866 0 . 493 89 94 LYS H H 8.679 0.003 . 494 89 94 LYS HA H 3.817 0.012 . 495 89 94 LYS HB2 H 1.732 0 . 496 89 94 LYS HB3 H 1.58 0.004 . 497 89 94 LYS HG2 H 1.349 0.009 . 498 89 94 LYS HG3 H 1.349 0.009 . 499 89 94 LYS HD2 H 1.876 0 . 500 89 94 LYS HD3 H 1.876 0 . 501 90 95 ASP H H 6.295 0.008 . 502 90 95 ASP HA H 4.041 0.002 . 503 90 95 ASP HB2 H 2.704 0.003 . 504 90 95 ASP HB3 H 2.256 0.003 . 505 91 96 ARG H H 7.285 0.007 . 506 91 96 ARG HA H 3.281 0.005 . 507 91 96 ARG HB2 H 1.879 0.003 . 508 91 96 ARG HB3 H 1.879 0.003 . 509 91 96 ARG HD2 H 2.958 0.002 . 510 91 96 ARG HD3 H 2.958 0.002 . 511 92 97 ASN H H 8.541 0.004 . 512 92 97 ASN HA H 3.805 0.007 . 513 92 97 ASN HB2 H 2.824 0.005 . 514 92 97 ASN HB3 H 2.606 0.006 . 515 92 97 ASN HD21 H 6.958 0.003 . 516 92 97 ASN HD22 H 7.202 0.006 . 517 93 98 ASP H H 8.518 0.006 . 518 93 98 ASP HA H 3.993 0.003 . 519 93 98 ASP HB2 H 2.595 0.004 . 520 93 98 ASP HB3 H 2.468 0.003 . 521 94 99 LEU H H 8.167 0.005 . 522 94 99 LEU HA H 3.778 0.009 . 523 94 99 LEU HB2 H 1.371 0.004 . 524 94 99 LEU HB3 H 1.304 0.007 . 525 94 99 LEU HG H 0.928 0.05 . 526 94 99 LEU HD1 H 0.033 0.009 . 527 94 99 LEU HD2 H 0.359 0.008 . 528 95 100 ILE H H 8.718 0.006 . 529 95 100 ILE HA H 2.969 0.004 . 530 95 100 ILE HB H 1.735 0.004 . 531 95 100 ILE HG13 H 0.36 0 . 532 95 100 ILE HG2 H 0.196 0.01 . 533 95 100 ILE HD1 H 0.484 0.004 . 534 96 101 THR H H 7.955 0.011 . 535 96 101 THR HA H 3.661 0.004 . 536 96 101 THR HB H 4.285 0.003 . 537 96 101 THR HG2 H 1.121 0.003 . 538 97 102 TYR H H 7.619 0.004 . 539 97 102 TYR HA H 3.992 0.003 . 540 97 102 TYR HB2 H 3.517 0.008 . 541 97 102 TYR HB3 H 2.856 0.001 . 542 97 102 TYR HD2 H 6.618 0 . 543 98 103 LEU H H 8.933 0.01 . 544 98 103 LEU HA H 3.231 0.001 . 545 98 103 LEU HB3 H 1.308 0 . 546 98 103 LEU HG H 1.378 0.001 . 547 98 103 LEU HD1 H -0.117 0.004 . 548 98 103 LEU HD2 H 0.362 0.007 . 549 99 104 LYS H H 8.454 0.003 . 550 99 104 LYS HA H 3.492 0.002 . 551 99 104 LYS HB2 H 1.373 0.001 . 552 99 104 LYS HB3 H 1.113 0.002 . 553 99 104 LYS HG2 H 0.662 0.002 . 554 99 104 LYS HG3 H 0.662 0.002 . 555 99 104 LYS HD2 H 0.841 0.001 . 556 99 104 LYS HD3 H 0.841 0.001 . 557 100 105 LYS H H 6.501 0.002 . 558 100 105 LYS HA H 4.094 0.003 . 559 100 105 LYS HB3 H 1.378 0.001 . 560 100 105 LYS HG2 H 1.118 0.006 . 561 100 105 LYS HG3 H 1.118 0.006 . 562 100 105 LYS HD2 H 1.773 0.003 . 563 100 105 LYS HD3 H 1.73 0 . 564 101 106 ALA H H 8.296 0.008 . 565 101 106 ALA HA H 3.955 0.002 . 566 101 106 ALA HB H 0.621 0.007 . 567 102 107 THR H H 7.33 0.002 . 568 102 107 THR HB H 4.095 0.003 . 569 102 107 THR HG2 H 0.949 0.001 . 570 103 108 GLU H H 6.815 0.002 . 571 103 108 GLU HA H 3.981 0 . 572 103 108 GLU HB2 H 2.303 0.003 . 573 103 108 GLU HB3 H 1.996 0 . stop_ save_