data_190 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Proton-NMR studies show that the Thr-102 mutant of yeast iso-1-cytochrome is a typical member of the eukaryotic cytochrome c family ; _BMRB_accession_number 190 _BMRB_flat_file_name bmr190.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _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 Pielak Gary J. . 2 Boyd Jonathan . . 3 Moore Geoffrey R. . 4 Williams Robert J.P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 38 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-10 revision BMRB 'Complete natural source information' 2008-09-24 revision BMRB 'Updating non-standard residue' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Pielak, Gary J., Boyd, Jonathan, Moore, Geoffrey R., Williams, Robert J. P., "Proton-NMR studies show that the Thr-102 mutant of yeast iso-1-cytochrome is a typical member of the eukaryotic cytochrome c family," Eur. J. Biochem. 177, 167-177 (1988). ; _Citation_title ; Proton-NMR studies show that the Thr-102 mutant of yeast iso-1-cytochrome is a typical member of the eukaryotic cytochrome c family ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pielak Gary J. . 2 Boyd Jonathan . . 3 Moore Geoffrey R. . 4 Williams Robert J.P. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 177 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 167 _Page_last 177 _Year 1988 _Details . save_ ################################## # Molecular system description # ################################## save_system_cytochrome_c _Saveframe_category molecular_system _Mol_system_name 'cytochrome c' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cytochrome c' $cytochrome_c stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cytochrome_c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cytochrome c' _Name_variant 'isozyme 1 C107T' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; TEFKAGSAKKGATLFKTRXL QXHTVEKGGPHKVGPNLHGI FGRHSGQAEGYSYTDANIKK NVLWDENNMSEYLTNPXKYI PGTKMAFGGLKKEKDRNDLI TYLKKATE ; loop_ _Residue_seq_code _Residue_label 1 THR 2 GLU 3 PHE 4 LYS 5 ALA 6 GLY 7 SER 8 ALA 9 LYS 10 LYS 11 GLY 12 ALA 13 THR 14 LEU 15 PHE 16 LYS 17 THR 18 ARG 19 HEC 20 LEU 21 GLN 22 HEC 23 HIS 24 THR 25 VAL 26 GLU 27 LYS 28 GLY 29 GLY 30 PRO 31 HIS 32 LYS 33 VAL 34 GLY 35 PRO 36 ASN 37 LEU 38 HIS 39 GLY 40 ILE 41 PHE 42 GLY 43 ARG 44 HIS 45 SER 46 GLY 47 GLN 48 ALA 49 GLU 50 GLY 51 TYR 52 SER 53 TYR 54 THR 55 ASP 56 ALA 57 ASN 58 ILE 59 LYS 60 LYS 61 ASN 62 VAL 63 LEU 64 TRP 65 ASP 66 GLU 67 ASN 68 ASN 69 MET 70 SER 71 GLU 72 TYR 73 LEU 74 THR 75 ASN 76 PRO 77 M3L 78 LYS 79 TYR 80 ILE 81 PRO 82 GLY 83 THR 84 LYS 85 MET 86 ALA 87 PHE 88 GLY 89 GLY 90 LEU 91 LYS 92 LYS 93 GLU 94 LYS 95 ASP 96 ARG 97 ASN 98 ASP 99 LEU 100 ILE 101 THR 102 TYR 103 LEU 104 LYS 105 LYS 106 ALA 107 THR 108 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-12 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 1.08e-69 BMRB 1719 "cytochrome c" 100.00 108 100.00 100.00 2.32e-69 BMRB 1720 "cytochrome c" 100.00 108 100.00 100.00 2.32e-69 BMRB 17845 yCc 99.07 108 97.20 97.20 3.92e-69 BMRB 17846 yCc 99.07 108 97.20 97.20 3.92e-69 BMRB 227 "cytochrome c" 100.00 108 98.15 98.15 9.28e-68 BMRB 233 "cytochrome c" 100.00 108 98.15 98.15 9.28e-68 BMRB 330 "cytochrome c" 100.00 108 98.15 98.15 9.28e-68 BMRB 345 "cytochrome c" 100.00 108 100.00 100.00 2.32e-69 BMRB 346 "cytochrome c" 100.00 108 100.00 100.00 2.32e-69 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 3.76e-69 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 6.27e-69 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 1.85e-68 PDB 1CSU "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" 100.00 108 97.22 97.22 2.86e-69 PDB 1CSV "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" 100.00 108 97.22 97.22 4.33e-69 PDB 1CSW "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" 100.00 108 97.22 98.15 1.83e-69 PDB 1CSX "Replacements In A Conserved Leucine Cluster In The Hydrophobic Heme Pocket Of Cytochrome C" 100.00 108 97.22 97.22 9.19e-69 PDB 1CTY "Mutation Of Tyrosine-67 In Cytochrome C Significantly Alters The Local Heme Environment" 100.00 108 97.22 98.15 2.95e-69 PDB 1CTZ "Mutation Of Tyrosine-67 In Cytochrome C Significantly Alters The Local Heme Environment" 100.00 108 97.22 98.15 2.95e-69 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 2.95e-69 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 8.33e-69 PDB 1KYO "Yeast Cytochrome Bc1 Complex With Bound Substrate Cytochrome C" 100.00 108 97.22 97.22 2.65e-69 PDB 1NMI "Solution Structure Of The Imidazole Complex Of Iso-1 Cytochrome C" 100.00 108 97.22 97.22 9.19e-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 2.65e-69 PDB 1YFC "Solution Nmr Structure Of A Yeast Iso-1-Ferrocytochrome C" 99.07 108 97.20 98.13 1.42e-68 PDB 1YIC "The Oxidized Saccharomyces Cerevisiae Iso-1-Cytochrome C, Nmr, 20 Structures" 100.00 108 97.22 98.15 2.74e-69 PDB 2HV4 "Nmr Solution Structure Refinement Of Yeast Iso-1- Ferrocytochrome C" 100.00 108 97.22 97.22 9.19e-70 PDB 2ORL "Solution Structure Of The Cytochrome C- Para-Aminophenol Adduct" 100.00 108 97.22 97.22 9.19e-70 PDB 2YCC "Oxidation State-Dependent Conformational Changes In Cytochrome C" 100.00 108 98.15 98.15 1.08e-69 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 2.65e-69 PDB 3TYI "Crystal Structure Of Cytochrome C - P-Sulfonatocalix[4]arene Complexes" 100.00 108 97.22 97.22 9.19e-70 GB EGA61703 "Cyc1p [Saccharomyces cerevisiae FostersO]" 97.22 108 97.14 97.14 1.45e-67 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_HEC _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'HEME C' _BMRB_code HEC _PDB_code HEC _Standard_residue_derivative . _Molecular_mass 618.503 _Mol_paramagnetic . _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_ save_ save_chem_comp_M3L _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-TRIMETHYLLYSINE _BMRB_code M3L _PDB_code M3L _Standard_residue_derivative . _Molecular_mass 189.275 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? NZ NZ N . 1 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CM1 CM1 C . 0 . ? CM2 CM2 C . 0 . ? CM3 CM3 C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HXT HXT H . 0 . ? HM11 HM11 H . 0 . ? HM12 HM12 H . 0 . ? HM13 HM13 H . 0 . ? HM21 HM21 H . 0 . ? HM22 HM22 H . 0 . ? HM23 HM23 H . 0 . ? HM31 HM31 H . 0 . ? HM32 HM32 H . 0 . ? HM33 HM33 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE NZ ? ? SING CE HE2 ? ? SING CE HE3 ? ? SING NZ CM1 ? ? SING NZ CM2 ? ? SING NZ CM3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CM1 HM11 ? ? SING CM1 HM12 ? ? SING CM1 HM13 ? ? SING CM2 HM21 ? ? SING CM2 HM22 ? ? SING CM2 HM23 ? ? SING CM3 HM31 ? ? SING CM3 HM32 ? ? SING CM3 HM33 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cytochrome_c 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 $cytochrome_c 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . n/a temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H . . ppm 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'cytochrome c' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 24 THR HB H 5.37 0.02 1 2 . 24 THR HG2 H 2.09 0.02 1 3 . 25 VAL HB H 2.18 0.02 1 4 . 25 VAL HG1 H .85 0.02 1 5 . 25 VAL HG2 H 1.01 0.02 1 6 . 31 HIS HD2 H 6.97 0.02 1 7 . 31 HIS HE1 H 7.66 0.02 1 8 . 33 VAL HB H 1.26 0.02 1 9 . 33 VAL HG1 H -.32 0.02 1 10 . 33 VAL HG2 H .79 0.02 1 11 . 54 THR HB H 4.58 0.02 1 12 . 54 THR HG2 H 1.46 0.02 1 13 . 56 ALA HA H 4.14 0.02 1 14 . 56 ALA HB H 1.6 0.02 1 15 . 64 TRP HE3 H 7.5 0.02 1 16 . 64 TRP HZ2 H 7.55 0.02 1 17 . 64 TRP HZ3 H 6.69 0.02 1 18 . 64 TRP HH2 H 6.43 0.02 1 19 . 73 LEU HG H .78 0.02 1 20 . 73 LEU HD1 H -.76 0.02 1 21 . 73 LEU HD2 H -2.9 0.02 1 22 . 79 TYR HD1 H 6.92 0.02 1 23 . 79 TYR HD2 H 6.92 0.02 1 24 . 79 TYR HE1 H 7.75 0.02 1 25 . 79 TYR HE2 H 7.75 0.02 1 26 . 83 THR HB H 5.67 0.02 1 27 . 83 THR HG2 H 3.22 0.02 1 28 . 85 MET HE H -22.3 0.02 1 29 . 87 PHE HD1 H 6.18 0.02 1 30 . 87 PHE HD2 H 6.18 0.02 1 31 . 87 PHE HE1 H 6.18 0.02 1 32 . 87 PHE HE2 H 6.18 0.02 1 33 . 87 PHE HZ H 5.86 0.02 1 34 . 99 LEU HG H .93 0.02 1 35 . 99 LEU HD1 H .41 0.02 1 36 . 99 LEU HD2 H -.04 0.02 1 37 . 106 ALA HA H 4.1 0.02 1 38 . 106 ALA HB H .75 0.02 1 stop_ save_