data_17903 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of Yeast Iso-1-cytochrome c Mutant P71H in oxidized states ; _BMRB_accession_number 17903 _BMRB_flat_file_name bmr17903.str _Entry_type original _Submission_date 2011-08-31 _Accession_date 2011-08-31 _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 Wenxian . . 2 Wang Zhonghua . . 3 Yang Zhongzheng . . 4 Zhu Jing . . 5 Ying Tianlei . . 6 Jiang Xianwang . . 7 Zhang Xu . . 8 Wu Houming . . 9 Liu Maili . . 10 Tan Xiangshi . . 11 Cao Chunyang . . 12 Huang Zhong-xian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 522 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-12-06 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17904 'Yeast Iso-1-cytochrome c Mutant P71H in reduced states' stop_ _Original_release_date 2011-12-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational toggling of Yeast Iso-1-cytochrome c in the oxidized and reduced states' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22087268 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 Zhu Jing . . 5 Ying Tianlei . . 6 Jiang Xianwang . . 7 Zhang Xu . . 8 Wu Houming . . 9 Liu Maili . . 10 Tan Xiangshi . . 11 Cao Chunyang . . 12 Huang Zhong-xian . . stop_ _Journal_abbreviation 'PLoS One' _Journal_volume 6 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e27219 _Page_last . _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Iso-1-cytochrome _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Iso-1-cytochrome $Iso-1-cytochrome HEC $HEC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Iso-1-cytochrome _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Iso-1-cytochrome _Molecular_mass 12054.826 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; TEFKAGSAKKGATLFKTRCL QCHTVEKGGPHKVGPNLHGI FGRHSGQAEGYSYTDANIKK NVLWDENNMSEYLTNHAKYI 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 TYR 73 68 LEU 74 69 THR 75 70 ASN 76 71 HIS 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 2015-07-15 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 98.15 3.23e-71 BMRB 15301 Cytc 100.00 108 97.22 97.22 3.16e-70 BMRB 17845 yCc 99.07 108 98.13 98.13 2.23e-70 BMRB 17846 yCc 99.07 108 98.13 98.13 2.23e-70 BMRB 17904 Iso-1-cytochrome 100.00 108 100.00 100.00 2.71e-73 BMRB 19638 entity_1 100.00 108 98.15 99.07 4.10e-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 98.15 1.19e-70 PDB 1CHJ "Structural Studies Of The Roles Of Residues 82 And 85 At The Interactive Face Of Cytochrome C" 100.00 108 97.22 97.22 2.20e-70 PDB 1CRG "The Role Of A Conserved Internal Water Molecule And Its Associated Hydrogen Bond Network In Cytochrome C" 100.00 108 97.22 97.22 6.27e-70 PDB 1CSU "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" 100.00 108 97.22 97.22 3.12e-70 PDB 1CSV "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" 100.00 108 97.22 97.22 1.66e-70 PDB 1CSW "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" 100.00 108 97.22 98.15 6.07e-71 PDB 1CSX "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" 100.00 108 97.22 97.22 2.54e-70 PDB 1CTY "Mutation Of Tyrosine-67 In Cytochrome C Significantly Alters The Local Heme Environment" 100.00 108 97.22 98.15 1.12e-70 PDB 1CTZ "Mutation Of Tyrosine-67 In Cytochrome C Significantly Alters The Local Heme Environment" 100.00 108 97.22 98.15 1.12e-70 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 98.15 9.71e-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 97.22 3.60e-70 PDB 1KYO "Yeast Cytochrome Bc1 Complex With Bound Substrate Cytochrome C" 100.00 108 97.22 97.22 3.33e-70 PDB 1LMS "Structural Model For An Alkaline Form Of Ferricytochrome C" 100.00 108 98.15 98.15 3.23e-71 PDB 1NMI "Solution Structure Of The Imidazole Complex Of Iso-1 Cytochrome C" 100.00 108 98.15 98.15 4.73e-71 PDB 1S6V "Structure Of A Cytochrome C Peroxidase-Cytochrome C Site Specific Cross-Link" 99.07 108 97.20 97.20 1.22e-69 PDB 1U74 "Electron Transfer Complex Between Cytochrome C And Cytochrome C Peroxidase" 100.00 108 97.22 98.15 1.17e-70 PDB 1YCC "High-Resolution Refinement Of Yeast Iso-1-Cytochrome C And Comparisons With Other Eukaryotic Cytochromes C" 100.00 108 97.22 97.22 3.33e-70 PDB 1YFC "Solution Nmr Structure Of A Yeast Iso-1-Ferrocytochrome C" 99.07 108 97.20 98.13 4.88e-70 PDB 1YIC "The Oxidized Saccharomyces Cerevisiae Iso-1-Cytochrome C, Nmr, 20 Structures" 100.00 108 97.22 98.15 8.24e-71 PDB 2BCN "Solvent Isotope Effects On Interfacial Protein Electron Transfer Between Cytochrome C And Cytochrome C Peroxidase" 100.00 108 97.22 98.15 1.17e-70 PDB 2GB8 "Solution Structure Of The Complex Between Yeast Iso-1- Cytochrome C And Yeast Cytochrome C Peroxidase" 100.00 108 97.22 97.22 3.52e-70 PDB 2HV4 "Nmr Solution Structure Refinement Of Yeast Iso-1- Ferrocytochrome C" 100.00 108 98.15 98.15 4.73e-71 PDB 2JQR "Solution Model Of Crosslinked Complex Of Cytochrome C And Adrenodoxin" 100.00 108 97.22 97.22 3.16e-70 PDB 2LIR "Nmr Solution Structure Of Yeast Iso-1-Cytochrome C Mutant P71h In Oxidized States" 100.00 108 100.00 100.00 2.71e-73 PDB 2LIT "Nmr Solution Structure Of Yeast Iso-1-Cytochrome C Mutant P71h In Reduced States" 100.00 108 100.00 100.00 2.71e-73 PDB 2MHM "Solution Structure Of Cytochrome C Y67h" 100.00 108 98.15 99.07 4.10e-71 PDB 2N18 "Dominant Form Of The Low-affinity Complex Of Yeast Cytochrome C And Cytochrome C Peroxidase" 100.00 108 97.22 97.22 3.52e-70 PDB 2ORL "Solution Structure Of The Cytochrome C- Para-Aminophenol Adduct" 100.00 108 98.15 98.15 4.73e-71 PDB 2PCC "Crystal Structure Of A Complex Between Electron Transfer Partners, Cytochrome C Peroxidase And Cytochrome C" 100.00 108 97.22 97.22 3.52e-70 PDB 2YCC "Oxidation State-Dependent Conformational Changes In Cytochrome C" 100.00 108 98.15 98.15 3.23e-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 97.22 3.33e-70 PDB 3TYI "Crystal Structure Of Cytochrome C - P-Sulfonatocalix[4]arene Complexes" 100.00 108 98.15 98.15 4.73e-71 PDB 4MU8 "Crystal Structure Of An Oxidized Form Of Yeast Iso-1-cytochrome C At Ph 8.8" 100.00 108 98.15 99.07 1.35e-71 PDB 4N0K "Atomic Resolution Crystal Structure Of A Cytochrome C-calixarene Complex" 100.00 108 97.22 97.22 3.22e-70 PDB 4P4Q "Complex Of Yeast Cytochrome C Peroxidase (w191f) With Iso-1 Cytochrome C" 95.37 103 97.09 97.09 2.36e-66 DBJ GAA24396 "K7_Cyc1p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 109 97.22 97.22 3.96e-70 EMBL CAA24605 "unnamed protein product [Saccharomyces cerevisiae]" 100.00 109 97.22 97.22 3.96e-70 EMBL CAA89576 "CYC1 [Saccharomyces cerevisiae]" 100.00 109 97.22 97.22 3.96e-70 EMBL CAY80764 "Cyc1p [Saccharomyces cerevisiae EC1118]" 100.00 109 97.22 97.22 3.96e-70 GB AAA62856 "iso-1-cytochrome c [Saccharomyces cerevisiae]" 100.00 109 97.22 97.22 3.96e-70 GB AAA88751 "ORF; putative, partial [Saccharomyces cerevisiae]" 100.00 109 97.22 97.22 3.96e-70 GB AAB59344 "iso-1-cytochrome c [Saccharomyces cerevisiae]" 100.00 109 97.22 97.22 3.96e-70 GB AHY79034 "Cyc1p [Saccharomyces cerevisiae YJM993]" 100.00 109 97.22 97.22 3.96e-70 GB AJP39735 "Cyc1p [Saccharomyces cerevisiae YJM1078]" 100.00 109 97.22 97.22 3.96e-70 PRF 1409323A "CYC1 locus" 100.00 109 97.22 97.22 3.96e-70 REF NP_012582 "cytochrome c isoform 1 [Saccharomyces cerevisiae S288c]" 100.00 109 97.22 97.22 3.96e-70 SP P00044 "RecName: Full=Cytochrome c iso-1" 100.00 109 97.22 97.22 3.96e-70 TPG DAA08835 "TPA: cytochrome c isoform 1 [Saccharomyces cerevisiae S288c]" 100.00 109 97.22 97.22 3.96e-70 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 no _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Sep 19 14:20:39 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 'not present' _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 $Iso-1-cytochrome 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $Iso-1-cytochrome 'recombinant technology' . Escherichia coli . pBTR2 $HEC 'recombinant technology' . Escherichia coli . pBTR2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Iso-1-cytochrome 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Iso-1-cytochrome 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 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 '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' 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 Iso-1-cytochrome _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 -3 3 PHE H H 7.737 0.001 . 2 -3 3 PHE HA H 4.278 0.002 . 3 -3 3 PHE HB2 H 2.615 0.005 . 4 -3 3 PHE HB3 H 2.825 0.010 . 5 -3 3 PHE HD1 H 7.019 0.010 . 6 -3 3 PHE HE1 H 7.197 0.011 . 7 -3 3 PHE HZ H 7.123 0.003 . 8 -2 4 LYS H H 6.597 0.003 . 9 -2 4 LYS HA H 3.792 0.001 . 10 -2 4 LYS HB2 H 1.277 0.002 . 11 -2 4 LYS HG2 H 1.128 0.014 . 12 -2 4 LYS HD2 H 1.388 0.002 . 13 -2 4 LYS HE2 H 2.811 0.001 . 14 -1 5 ALA H H 7.737 0.001 . 15 -1 5 ALA HA H 3.784 0.007 . 16 -1 5 ALA HB H 1.238 0.003 . 17 1 6 GLY H H 8.161 0.004 . 18 1 6 GLY HA2 H 4.277 0.011 . 19 1 6 GLY HA3 H 3.393 0.000 . 20 2 7 SER H H 9.365 0.003 . 21 2 7 SER HA H 3.982 0.004 . 22 2 7 SER HB2 H 3.378 0.018 . 23 2 7 SER HB3 H 3.567 0.002 . 24 3 8 ALA H H 8.961 0.012 . 25 3 8 ALA HA H 4.116 0.008 . 26 3 8 ALA HB H 1.539 0.002 . 27 4 9 LYS H H 8.198 0.005 . 28 4 9 LYS HA H 4.325 0.004 . 29 4 9 LYS HB2 H 1.657 0.000 . 30 4 9 LYS HG2 H 1.281 0.000 . 31 4 9 LYS HE2 H 2.869 0.015 . 32 4 9 LYS HE3 H 2.798 0.000 . 33 5 10 LYS H H 7.710 0.003 . 34 5 10 LYS HA H 4.032 0.003 . 35 5 10 LYS HB2 H 1.448 0.001 . 36 5 10 LYS HB3 H 1.680 0.002 . 37 5 10 LYS HG2 H 0.932 0.002 . 38 6 11 GLY H H 8.619 0.008 . 39 6 11 GLY HA2 H 3.836 0.006 . 40 6 11 GLY HA3 H 4.012 0.004 . 41 7 12 ALA H H 7.907 0.007 . 42 7 12 ALA HA H 2.184 0.002 . 43 7 12 ALA HB H 1.111 0.003 . 44 8 13 THR H H 7.159 0.008 . 45 8 13 THR HA H 4.095 0.006 . 46 8 13 THR HB H 3.801 0.005 . 47 8 13 THR HG2 H 1.166 0.003 . 48 9 14 LEU H H 7.867 0.005 . 49 9 14 LEU HA H 3.744 0.006 . 50 9 14 LEU HB3 H 1.739 0.004 . 51 9 14 LEU HG H 1.450 0.008 . 52 9 14 LEU HD1 H 0.475 0.000 . 53 9 14 LEU HD2 H 0.762 0.012 . 54 10 15 PHE H H 8.400 0.005 . 55 10 15 PHE HA H 3.778 0.011 . 56 10 15 PHE HB2 H 3.160 0.005 . 57 10 15 PHE HB3 H 2.658 0.004 . 58 10 15 PHE HD2 H 7.162 0.009 . 59 10 15 PHE HE2 H 7.812 0.009 . 60 10 15 PHE HZ H 8.493 0.06 . 61 11 16 LYS H H 8.101 0.012 . 62 11 16 LYS HA H 4.240 0.007 . 63 11 16 LYS HB2 H 1.829 0.008 . 64 11 16 LYS HB3 H 2.175 0.006 . 65 11 16 LYS HG2 H 1.476 0.009 . 66 11 16 LYS HE2 H 3.101 0.000 . 67 12 17 THR H H 7.740 0.003 . 68 12 17 THR HA H 4.240 0.002 . 69 12 17 THR HB H 4.038 0.004 . 70 12 17 THR HG2 H 1.268 0.003 . 71 13 18 ARG H H 8.200 0.003 . 72 13 18 ARG HA H 4.557 0.004 . 73 13 18 ARG HB2 H 1.087 0.006 . 74 13 18 ARG HB3 H 1.374 0.009 . 75 13 18 ARG HG2 H 1.733 0.001 . 76 13 18 ARG HG3 H 1.264 0.008 . 77 14 19 CYS H H 7.743 0.006 . 78 14 19 CYS HA H 1.474 0.003 . 79 14 19 CYS HB2 H 2.933 0.007 . 80 14 19 CYS HB3 H 2.814 0.002 . 81 15 20 LEU H H 8.143 0.003 . 82 15 20 LEU HA H 6.244 0.002 . 83 15 20 LEU HB2 H 2.918 0.003 . 84 15 20 LEU HB3 H 3.242 0.009 . 85 15 20 LEU HG H 2.364 0.004 . 86 15 20 LEU HD1 H 2.019 0.010 . 87 15 20 LEU HD2 H 1.435 0.039 . 88 16 21 GLN H H 9.961 0.001 . 89 16 21 GLN HA H 4.832 0.000 . 90 16 21 GLN HB2 H 2.677 0.002 . 91 16 21 GLN HG2 H 2.831 0.000 . 92 16 21 GLN HG3 H 2.945 0.003 . 93 16 21 GLN HE21 H 6.930 0.000 . 94 16 21 GLN HE22 H 7.439 0.000 . 95 17 22 CYS H H 9.961 0.009 . 96 17 22 CYS HA H 5.661 0.004 . 97 17 22 CYS HB2 H 2.220 0.007 . 98 17 22 CYS HB3 H 2.491 0.009 . 99 18 23 HIS H H 10.592 0.017 . 100 18 23 HIS HA H 8.523 0.009 . 101 18 23 HIS HB2 H 9.167 0.009 . 102 18 23 HIS HB3 H 13.912 0.011 . 103 18 23 HIS HD1 H 12.190 0.009 . 104 18 23 HIS HD2 H 19.304 0.012 . 105 18 23 HIS HE1 H -11.98 0.000 . 106 19 24 THR H H 10.271 0.010 . 107 19 24 THR HA H 6.076 0.011 . 108 19 24 THR HB H 5.401 0.009 . 109 19 24 THR HG2 H 2.158 0.008 . 110 20 25 VAL H H 9.167 0.013 . 111 20 25 VAL HA H 4.851 0.011 . 112 20 25 VAL HB H 2.168 0.007 . 113 20 25 VAL HG1 H 0.445 0.011 . 114 20 25 VAL HG2 H 0.753 0.010 . 115 21 26 GLU H H 9.353 0.011 . 116 21 26 GLU HA H 4.468 0.013 . 117 21 26 GLU HB2 H 2.193 0.008 . 118 21 26 GLU HB3 H 2.400 0.001 . 119 21 26 GLU HG2 H 2.646 0.009 . 120 21 26 GLU HG3 H 2.800 0.013 . 121 22 27 LYS H H 9.566 0.012 . 122 22 27 LYS HA H 3.797 0.005 . 123 22 27 LYS HB2 H 1.792 0.000 . 124 22 27 LYS HG2 H 1.125 0.000 . 125 22 27 LYS HG3 H 1.297 0.000 . 126 22 27 LYS HD2 H 1.545 0.000 . 127 23 28 GLY H H 9.546 0.008 . 128 23 28 GLY HA2 H 3.803 0.010 . 129 23 28 GLY HA3 H 4.093 0.009 . 130 24 29 GLY H H 8.353 0.012 . 131 24 29 GLY HA2 H 3.776 0.022 . 132 24 29 GLY HA3 H 4.374 0.014 . 133 25 30 PRO HA H 4.557 0.009 . 134 25 30 PRO HB2 H 2.191 0.019 . 135 25 30 PRO HB3 H 2.336 0.021 . 136 25 30 PRO HG2 H 1.919 0.000 . 137 25 30 PRO HG3 H 2.054 0.018 . 138 25 30 PRO HD2 H 3.466 0.012 . 139 26 31 HIS HA H 4.856 0.024 . 140 26 31 HIS HB2 H 2.815 0.021 . 141 26 31 HIS HB3 H 3.020 0.055 . 142 26 31 HIS HD2 H 7.186 0.012 . 143 26 31 HIS HE2 H 7.721 0.013 . 144 27 32 LYS H H 8.395 0.012 . 145 27 32 LYS HB2 H 1.805 0.011 . 146 27 32 LYS HB3 H 2.367 0.000 . 147 27 32 LYS HG2 H 1.231 0.005 . 148 28 33 VAL H H 7.759 0.007 . 149 28 33 VAL HA H 3.315 0.006 . 150 28 33 VAL HB H 1.371 0.018 . 151 28 33 VAL HG1 H -0.623 0.012 . 152 28 33 VAL HG2 H 0.808 0.016 . 153 29 34 GLY H H 7.665 0.014 . 154 29 34 GLY HA2 H -2.778 0.019 . 155 29 34 GLY HA3 H -0.273 0.016 . 156 30 35 PRO HA H 3.934 0.021 . 157 30 35 PRO HB2 H -0.244 0.031 . 158 30 35 PRO HB3 H 1.340 0.025 . 159 30 35 PRO HG2 H -0.634 0.035 . 160 30 35 PRO HD2 H -0.758 0.023 . 161 30 35 PRO HD3 H -3.078 0.008 . 162 31 36 ASN H H 9.976 0.010 . 163 31 36 ASN HA H 6.160 0.018 . 164 31 36 ASN HB2 H 2.477 0.005 . 165 31 36 ASN HB3 H 2.954 0.010 . 166 31 36 ASN HD21 H 8.029 0.011 . 167 31 36 ASN HD22 H 8.337 0.011 . 168 32 37 LEU H H 9.635 0.018 . 169 32 37 LEU HA H 4.760 0.009 . 170 32 37 LEU HB2 H 1.992 0.011 . 171 32 37 LEU HB3 H 2.379 0.008 . 172 32 37 LEU HD1 H 0.991 0.013 . 173 32 37 LEU HD2 H 0.595 0.011 . 174 33 38 HIS H H 7.334 0.015 . 175 33 38 HIS HA H 4.285 0.018 . 176 33 38 HIS HB2 H 3.209 0.006 . 177 33 38 HIS HB3 H 3.337 0.013 . 178 34 39 GLY H H 9.079 0.008 . 179 34 39 GLY HA2 H 3.718 0.003 . 180 34 39 GLY HA3 H 3.750 0.005 . 181 35 40 ILE H H 7.151 0.015 . 182 35 40 ILE HA H 3.604 0.008 . 183 35 40 ILE HB H 1.687 0.006 . 184 35 40 ILE HG13 H 0.462 0.007 . 185 35 40 ILE HG2 H 0.168 0.018 . 186 35 40 ILE HD1 H 0.107 0.017 . 187 36 41 PHE H H 7.787 0.015 . 188 36 41 PHE HA H 4.144 0.031 . 189 36 41 PHE HB2 H 2.772 0.004 . 190 36 41 PHE HB3 H 2.847 0.003 . 191 36 41 PHE HD1 H 6.928 0.020 . 192 36 41 PHE HE1 H 6.173 0.010 . 193 36 41 PHE HZ H 6.262 0.003 . 194 37 42 GLY H H 8.679 0.011 . 195 37 42 GLY HA2 H 3.618 0.012 . 196 37 42 GLY HA3 H 4.185 0.002 . 197 38 43 ARG H H 7.793 0.016 . 198 38 43 ARG HB2 H 1.715 0.014 . 199 38 43 ARG HG2 H 1.984 0.012 . 200 38 43 ARG HD2 H 3.151 0.001 . 201 38 43 ARG HD3 H 3.324 0.000 . 202 39 44 HIS H H 8.030 0.008 . 203 39 44 HIS HA H 5.100 0.000 . 204 39 44 HIS HB2 H 2.737 0.015 . 205 39 44 HIS HB3 H 2.957 0.007 . 206 39 44 HIS HD1 H 6.880 0.013 . 207 39 44 HIS HD2 H 6.687 0.008 . 208 39 44 HIS HE1 H 7.931 0.011 . 209 40 45 SER H H 8.708 0.007 . 210 40 45 SER HA H 4.374 0.017 . 211 40 45 SER HB2 H 3.855 0.013 . 212 40 45 SER HB3 H 4.040 0.017 . 213 41 46 GLY H H 8.616 0.021 . 214 41 46 GLY HA2 H 1.661 0.016 . 215 41 46 GLY HA3 H 3.172 0.013 . 216 42 47 GLN H H 7.900 0.015 . 217 42 47 GLN HA H 4.251 0.004 . 218 42 47 GLN HB2 H 1.711 0.008 . 219 42 47 GLN HB3 H 2.362 0.011 . 220 42 47 GLN HG2 H 2.117 0.010 . 221 42 47 GLN HG3 H 2.201 0.009 . 222 42 47 GLN HE21 H 7.199 0.006 . 223 42 47 GLN HE22 H 6.671 0.009 . 224 43 48 ALA H H 8.191 0.011 . 225 43 48 ALA HA H 4.136 0.004 . 226 43 48 ALA HB H 1.287 0.011 . 227 44 49 GLU H H 8.663 0.011 . 228 44 49 GLU HA H 4.145 0.005 . 229 44 49 GLU HB2 H 2.089 0.001 . 230 44 49 GLU HB3 H 2.340 0.000 . 231 44 49 GLU HG2 H 2.572 0.004 . 232 44 49 GLU HG3 H 2.470 0.003 . 233 45 50 GLY H H 7.154 0.003 . 234 45 50 GLY HA2 H 3.754 0.014 . 235 45 50 GLY HA3 H 4.070 0.017 . 236 46 51 TYR H H 6.933 0.003 . 237 46 51 TYR HA H 3.699 0.024 . 238 46 51 TYR HB2 H 0.767 0.005 . 239 46 51 TYR HB3 H 1.766 0.018 . 240 46 51 TYR HD1 H 4.546 0.002 . 241 46 51 TYR HD2 H 5.843 0.023 . 242 46 51 TYR HE1 H 3.491 0.032 . 243 46 51 TYR HE2 H 5.223 0.009 . 244 47 52 SER HA H 4.100 0.005 . 245 47 52 SER HB2 H 3.149 0.009 . 246 47 52 SER HB3 H 2.960 0.008 . 247 48 53 TYR H H 7.563 0.016 . 248 48 53 TYR HA H 4.111 0.017 . 249 48 53 TYR HB2 H 2.587 0.010 . 250 48 53 TYR HB3 H 3.294 0.020 . 251 48 53 TYR HD1 H 6.932 0.005 . 252 49 54 THR H H 7.989 0.024 . 253 49 54 THR HA H 4.265 0.005 . 254 49 54 THR HB H 4.528 0.015 . 255 49 54 THR HG2 H 1.397 0.013 . 256 50 55 ASP H H 8.714 0.015 . 257 50 55 ASP HA H 4.316 0.004 . 258 50 55 ASP HB2 H 2.575 0.009 . 259 50 55 ASP HB3 H 2.632 0.013 . 260 51 56 ALA H H 8.127 0.022 . 261 51 56 ALA HA H 4.120 0.005 . 262 51 56 ALA HB H 1.737 0.013 . 263 52 57 ASN H H 8.407 0.019 . 264 52 57 ASN HA H 4.659 0.007 . 265 52 57 ASN HB2 H 3.152 0.011 . 266 52 57 ASN HB3 H 3.075 0.015 . 267 52 57 ASN HD21 H 6.846 0.022 . 268 52 57 ASN HD22 H 7.471 0.022 . 269 53 58 ILE H H 7.643 0.018 . 270 53 58 ILE HA H 3.697 0.011 . 271 53 58 ILE HB H 1.695 0.013 . 272 53 58 ILE HG12 H 1.096 0.000 . 273 53 58 ILE HG13 H 1.239 0.015 . 274 53 58 ILE HG2 H 0.989 0.021 . 275 53 58 ILE HD1 H 1.056 0.009 . 276 54 59 LYS H H 8.948 0.012 . 277 54 59 LYS HA H 4.106 0.015 . 278 54 59 LYS HB2 H 1.761 0.008 . 279 54 59 LYS HB3 H 1.538 0.005 . 280 54 59 LYS HG2 H 1.373 0.002 . 281 55 60 LYS H H 7.419 0.001 . 282 55 60 LYS HA H 4.036 0.002 . 283 55 60 LYS HB2 H 1.837 0.004 . 284 55 60 LYS HB3 H 2.123 0.009 . 285 55 60 LYS HG2 H 1.313 0.033 . 286 56 61 ASN H H 7.414 0.000 . 287 56 61 ASN HA H 4.301 0.014 . 288 56 61 ASN HB2 H 2.270 0.002 . 289 56 61 ASN HB3 H 3.326 0.005 . 290 56 61 ASN HD21 H 6.404 0.000 . 291 56 61 ASN HD22 H 7.190 0.000 . 292 57 62 VAL H H 7.776 0.004 . 293 57 62 VAL HA H 3.968 0.013 . 294 57 62 VAL HB H 1.453 0.004 . 295 57 62 VAL HG1 H 0.468 0.009 . 296 57 62 VAL HG2 H 0.585 0.010 . 297 58 63 LEU H H 8.402 0.011 . 298 58 63 LEU HA H 3.782 0.010 . 299 58 63 LEU HB2 H 0.680 0.010 . 300 58 63 LEU HB3 H 1.416 0.008 . 301 58 63 LEU HG H 1.225 0.007 . 302 58 63 LEU HD1 H 0.466 0.008 . 303 58 63 LEU HD2 H 0.563 0.011 . 304 59 64 TRP H H 7.766 0.013 . 305 59 64 TRP HB2 H 2.339 0.016 . 306 59 64 TRP HB3 H 3.567 0.025 . 307 59 64 TRP HD1 H 6.972 0.037 . 308 59 64 TRP HE1 H 7.469 0.033 . 309 59 64 TRP HE3 H 6.680 0.018 . 310 59 64 TRP HZ2 H 7.086 0.017 . 311 59 64 TRP HZ3 H 6.874 0.011 . 312 59 64 TRP HH2 H 7.156 0.009 . 313 60 65 ASP H H 9.950 0.053 . 314 60 65 ASP HA H 4.772 0.002 . 315 60 65 ASP HB2 H 2.939 0.003 . 316 60 65 ASP HB3 H 2.677 0.002 . 317 61 66 GLU H H 10.010 0.004 . 318 61 66 GLU HA H 3.300 0.011 . 319 61 66 GLU HB2 H 1.081 0.013 . 320 61 66 GLU HB3 H 1.264 0.012 . 321 61 66 GLU HG2 H 0.849 0.018 . 322 62 67 ASN H H 8.207 0.011 . 323 62 67 ASN HA H 4.567 0.004 . 324 62 67 ASN HB2 H 2.890 0.010 . 325 62 67 ASN HB3 H 2.937 0.016 . 326 62 67 ASN HD21 H 7.136 0.010 . 327 62 67 ASN HD22 H 7.777 0.006 . 328 63 68 ASN H H 9.442 0.014 . 329 63 68 ASN HA H 4.463 0.021 . 330 63 68 ASN HB2 H 2.869 0.021 . 331 63 68 ASN HB3 H 3.062 0.014 . 332 63 68 ASN HD21 H 7.320 0.001 . 333 63 68 ASN HD22 H 7.023 0.014 . 334 64 69 MET H H 8.891 0.018 . 335 64 69 MET HA H 4.330 0.026 . 336 64 69 MET HB2 H 2.074 0.011 . 337 64 69 MET HB3 H 2.341 0.013 . 338 64 69 MET HG2 H 1.642 0.007 . 339 64 69 MET HG3 H 1.750 0.015 . 340 64 69 MET HE H -0.524 0.054 . 341 65 70 SER H H 7.660 0.009 . 342 65 70 SER HA H 3.572 0.026 . 343 65 70 SER HB2 H 3.921 0.001 . 344 65 70 SER HB3 H 3.774 0.000 . 345 66 71 GLU H H 7.657 0.001 . 346 66 71 GLU HA H 3.910 0.003 . 347 66 71 GLU HB2 H 2.010 0.016 . 348 66 71 GLU HG2 H 2.318 0.014 . 349 66 71 GLU HG3 H 2.343 0.009 . 350 67 72 TYR H H 8.935 0.025 . 351 67 72 TYR HA H 4.396 0.008 . 352 67 72 TYR HB2 H 2.725 0.020 . 353 67 72 TYR HB3 H 2.932 0.012 . 354 67 72 TYR HD1 H 7.503 0.024 . 355 67 72 TYR HE1 H 7.800 0.021 . 356 68 73 LEU H H 8.189 0.014 . 357 68 73 LEU HA H 3.752 0.011 . 358 68 73 LEU HB2 H 0.472 0.005 . 359 68 73 LEU HB3 H 0.560 0.028 . 360 68 73 LEU HG H 0.795 0.026 . 361 68 73 LEU HD1 H -0.989 0.025 . 362 68 73 LEU HD2 H -2.768 0.020 . 363 69 74 THR H H 7.421 0.008 . 364 69 74 THR HA H 3.851 0.012 . 365 69 74 THR HB H 4.340 0.021 . 366 69 74 THR HG2 H 1.200 0.004 . 367 70 75 ASN H H 6.632 0.042 . 368 70 75 ASN HA H 5.002 0.009 . 369 70 75 ASN HB2 H 3.349 0.018 . 370 70 75 ASN HB3 H 3.469 0.013 . 371 70 75 ASN HD21 H 6.671 0.017 . 372 70 75 ASN HD22 H 7.437 0.025 . 373 71 76 HIS H H 11.262 0.026 . 374 71 76 HIS HA H 10.271 0.018 . 375 71 76 HIS HB2 H 8.683 0.345 . 376 71 76 HIS HB3 H 7.799 0.050 . 377 71 76 HIS HD1 H 17.004 0.018 . 378 71 76 HIS HD2 H 30.239 0.020 . 379 72 77 ALA H H 9.567 0.021 . 380 72 77 ALA HA H 6.225 0.016 . 381 72 77 ALA HB H 1.791 0.014 . 382 73 78 LYS H H 8.017 0.010 . 383 73 78 LYS HA H 4.461 0.002 . 384 73 78 LYS HB2 H 2.030 0.001 . 385 74 79 TYR H H 8.270 0.018 . 386 74 79 TYR HA H 4.213 0.002 . 387 74 79 TYR HB2 H 3.963 0.000 . 388 74 79 TYR HB3 H 4.138 0.013 . 389 74 79 TYR HD1 H 7.782 0.002 . 390 74 79 TYR HE1 H 7.169 0.008 . 391 75 80 ILE H H 9.605 0.001 . 392 75 80 ILE HA H 4.755 0.014 . 393 75 80 ILE HB H 3.270 0.013 . 394 75 80 ILE HG12 H 1.568 0.015 . 395 75 80 ILE HG2 H 1.268 0.017 . 396 75 80 ILE HD1 H 1.977 0.016 . 397 76 81 PRO HA H 5.515 0.010 . 398 76 81 PRO HB2 H 1.805 0.000 . 399 76 81 PRO HB3 H 2.226 0.000 . 400 76 81 PRO HG2 H 1.805 0.000 . 401 76 81 PRO HG3 H 1.908 0.000 . 402 76 81 PRO HD2 H 3.49 0.003 . 403 77 82 GLY H H 9.364 0.002 . 404 77 82 GLY HA2 H 3.947 0.000 . 405 78 83 THR H H 8.938 0.025 . 406 78 83 THR HA H 5.970 0.032 . 407 78 83 THR HB H 5.565 0.029 . 408 78 83 THR HG2 H 2.104 0.001 . 409 79 84 LYS H H 8.058 0.034 . 410 79 84 LYS HB2 H 1.380 0.003 . 411 79 84 LYS HB3 H 1.654 0.001 . 412 79 84 LYS HG2 H -0.006 0.127 . 413 79 84 LYS HG3 H 1.040 0.162 . 414 79 84 LYS HD2 H 0.742 0.004 . 415 79 84 LYS HE2 H 2.114 0.018 . 416 79 84 LYS HE3 H 2.332 0.024 . 417 80 85 MET H H 8.681 0.018 . 418 80 85 MET HA H 4.582 0.018 . 419 80 85 MET HB2 H 2.083 0.000 . 420 80 85 MET HB3 H 1.905 0.000 . 421 81 86 ALA H H 8.014 0.035 . 422 81 86 ALA HA H 5.162 0.000 . 423 81 86 ALA HB H 1.246 0.000 . 424 82 87 PHE H H 8.708 0.008 . 425 82 87 PHE HA H 4.424 0.012 . 426 82 87 PHE HB2 H 2.837 0.024 . 427 82 87 PHE HB3 H 3.312 0.009 . 428 82 87 PHE HD2 H 6.262 0.005 . 429 82 87 PHE HE1 H 6.961 0.014 . 430 82 87 PHE HZ H 6.182 0.027 . 431 84 89 GLY HA3 H 4.328 0.008 . 432 85 90 LEU H H 8.409 0.019 . 433 85 90 LEU HA H 3.992 0.011 . 434 85 90 LEU HB2 H 0.754 0.010 . 435 85 90 LEU HB3 H 1.104 0.010 . 436 85 90 LEU HG H 1.061 0.016 . 437 85 90 LEU HD1 H -0.049 0.009 . 438 85 90 LEU HD2 H 0.435 0.015 . 439 86 91 LYS H H 8.165 0.003 . 440 86 91 LYS HA H 3.970 0.062 . 441 86 91 LYS HB2 H 1.875 0.000 . 442 87 92 LYS H H 8.256 0.025 . 443 87 92 LYS HA H 4.325 0.056 . 444 87 92 LYS HB2 H 1.690 0.010 . 445 87 92 LYS HB3 H 1.896 0.004 . 446 87 92 LYS HG2 H 1.218 0.000 . 447 88 93 GLU H H 8.436 0.006 . 448 88 93 GLU HA H 3.335 0.012 . 449 88 93 GLU HB2 H 1.805 0.015 . 450 88 93 GLU HB3 H 1.949 0.013 . 451 89 94 LYS H H 8.711 0.014 . 452 89 94 LYS HA H 3.840 0.004 . 453 89 94 LYS HB2 H 1.604 0.004 . 454 89 94 LYS HB3 H 1.751 0.009 . 455 89 94 LYS HG2 H 1.393 0.019 . 456 89 94 LYS HE3 H 2.831 0.001 . 457 90 95 ASP H H 6.317 0.016 . 458 90 95 ASP HA H 4.062 0.007 . 459 90 95 ASP HB2 H 2.285 0.008 . 460 90 95 ASP HB3 H 2.741 0.009 . 461 91 96 ARG H H 7.422 0.017 . 462 91 96 ARG HA H 3.416 0.055 . 463 91 96 ARG HB2 H 1.950 0.002 . 464 91 96 ARG HG2 H 1.377 0.001 . 465 92 97 ASN H H 8.486 0.011 . 466 92 97 ASN HA H 3.838 0.009 . 467 92 97 ASN HB2 H 2.641 0.026 . 468 92 97 ASN HB3 H 2.818 0.011 . 469 92 97 ASN HD21 H 6.941 0.017 . 470 92 97 ASN HD22 H 7.201 0.013 . 471 93 98 ASP H H 8.620 0.013 . 472 93 98 ASP HA H 4.019 0.008 . 473 93 98 ASP HB2 H 2.424 0.017 . 474 94 99 LEU H H 8.189 0.013 . 475 94 99 LEU HA H 3.636 0.007 . 476 94 99 LEU HB2 H 1.243 0.013 . 477 94 99 LEU HB3 H 1.351 0.012 . 478 94 99 LEU HG H 1.076 0.009 . 479 94 99 LEU HD1 H -0.059 0.032 . 480 94 99 LEU HD2 H 0.436 0.072 . 481 95 100 ILE H H 8.672 0.011 . 482 95 100 ILE HA H 2.826 0.004 . 483 95 100 ILE HB H 1.696 0.007 . 484 95 100 ILE HG12 H 0.277 0.028 . 485 95 100 ILE HG13 H 1.251 0.013 . 486 95 100 ILE HG2 H 0.141 0.038 . 487 95 100 ILE HD1 H 0.479 0.008 . 488 96 101 THR H H 7.928 0.021 . 489 96 101 THR HA H 3.825 0.025 . 490 96 101 THR HB H 4.216 0.011 . 491 96 101 THR HG2 H 1.375 0.010 . 492 97 102 TYR H H 7.499 0.022 . 493 97 102 TYR HA H 3.981 0.006 . 494 97 102 TYR HB2 H 2.721 0.007 . 495 97 102 TYR HB3 H 3.457 0.009 . 496 97 102 TYR HE2 H 7.184 0.020 . 497 98 103 LEU H H 8.853 0.013 . 498 98 103 LEU HA H 2.939 0.006 . 499 98 103 LEU HB2 H 1.729 0.009 . 500 98 103 LEU HG H 1.241 0.011 . 501 98 103 LEU HD1 H 0.724 0.008 . 502 98 103 LEU HD2 H 1.073 0.030 . 503 99 104 LYS H H 8.294 0.019 . 504 99 104 LYS HA H 3.286 0.015 . 505 99 104 LYS HB2 H 1.366 0.004 . 506 99 104 LYS HB3 H 1.193 0.007 . 507 99 104 LYS HG2 H 0.662 0.011 . 508 99 104 LYS HD2 H 0.734 0.008 . 509 100 105 LYS H H 6.365 0.013 . 510 100 105 LYS HA H 4.117 0.003 . 511 100 105 LYS HB2 H 1.694 0.009 . 512 100 105 LYS HB3 H 1.337 0.010 . 513 101 106 ALA H H 8.188 0.014 . 514 101 106 ALA HA H 3.883 0.002 . 515 101 106 ALA HB H 0.465 0.000 . 516 102 107 THR H H 6.404 0.003 . 517 102 107 THR HB H 4.133 0.000 . 518 102 107 THR HG2 H 1.689 0.000 . 519 103 108 GLU H H 6.743 0.010 . 520 103 108 GLU HA H 3.987 0.002 . 521 103 108 GLU HB2 H 1.944 0.019 . 522 103 108 GLU HB3 H 2.265 0.007 . stop_ save_