data_4471 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complete 1H, 15N and 13C assignment of the functional domain of Paracoccus denitrificans cytochrome c552 in the reduced state ; _BMRB_accession_number 4471 _BMRB_flat_file_name bmr4471.str _Entry_type update _Submission_date 1999-12-03 _Accession_date 1999-12-03 _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 Pristovsek Primoz . . 2 Luecke Christian . . 3 Reincke Britta . . 4 Loehr Frank . . 5 Ludwig Bernd . . 6 Rueterjans Heinz . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 597 "13C chemical shifts" 448 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-07-25 update author 'related BMRB entries (relaxation data) added' 2001-02-28 update author 'chemical shifts updated' 2000-04-03 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 4777 'chemical shift assignments for the oxidized cytochrome c552' 5079 'relaxation data of reduced cytochrome c552' 5080 'relaxation data of oxidized cytochrome c552' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Pristovsek, P., Luecke, C., Reincke, B., Lohr, F., Ludwig, B., and Rueterjans, H., "Letter to the Editor: Complete 1H, 15N and 13C Assignment of the Functional Domain of Paracoccus denitrificans Cytochrome c552 in the Reduced state," J. Biomol. NMR 16, 353-354 (2000). ; _Citation_title ; Letter to the Editor: Complete 1H, 15N and 13C Assignment of the Functional Domain of Paracoccus denitrificans Cytochrome c552 in the Reduced state ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20285166 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pristovsek Primoz . . 2 Luecke Christian . . 3 Reincke Britta . . 4 Loehr Frank . . 5 Ludwig Bernd . . 6 Rueterjans Heinz . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 16 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 353 _Page_last 354 _Year 2000 _Details . loop_ _Keyword cytochromes 'electron-transfer pathways' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Reincke, B., Thony-Meyer, L., Dannehl, C., Odenwald, A., Aidim, M., Witt, H., Ruterjans, H. & Ludwig, B. (1999) Heterologous expression of soluble fragments of cytochrome c552 acting as electron donor to the Paracoccus denitrificans cytochrome c oxidase. Biochim. Biophys. Acta, 1441, 114-120. ; _Citation_title 'Heterologous expression of soluble fragments of cytochrome c552 acting as electron donor to the Paracoccus denitrificans cytochrome c oxidase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10216157 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reincke B. . . 2 Thony-Meyer L. . . 3 Dannehl C. . . 4 Odenwald A. . . 5 Aidim M. . . 6 Witt H. . . 7 Ruterjans H. . . 8 Ludwig B. . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1411 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 114 _Page_last 120 _Year 1999 _Details ; A membrane-bound c-type cytochrome, c552, acts as the electron mediator between the cytochrome bc1 complex and cytochrome c oxidase in the branched respiratory chain of the bacterium Paracoccus denitrificans. Unlike in mitochondria where a soluble cytochrome c interacts with both complexes, the bacterial c552, the product of the cycM gene, shows a tripartite structure, with an N-terminal membrane anchor separated from a typical class I cytochrome domain by a highly charged region. Two derivative fragments, lacking either only the membrane spanning region or both N-terminal domains, were constructed on the genetic level, and expressed in Escherichia coli cotransformed with the ccm gene cluster encoding host-specific cytochrome c maturation factors. High levels of cytochromes c were expressed and located in the periplasm as holo-proteins; both these purified c552 fragments are functional in electron transport to oxidase, as ascertained by kinetic measurements, and will prove useful for future structural studies of complex formation by NMR and X-ray diffraction. ; save_ save_ref_2 _Saveframe_category citation _Citation_full ; Turba, A., Jetzek, M. & Ludwig, B. (1995) Purification of Paracoccus denitrificans cytochrome c552 and sequence analysis of the gene. Eur. J. Biochem., 231, 259-265. ; _Citation_title 'Purification of Paracoccus denitrificans cytochrome c552 and sequence analysis of the gene.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7628479 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Turba A. . . 2 Jetzek M. . . 3 Ludwig B. . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_name_full 'European journal of biochemistry / FEBS' _Journal_volume 231 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 259 _Page_last 265 _Year 1995 _Details ; Unlike mitochondria, many bacteria use a large repertoire of c-type cytochromes in different branches of their electron transport system. Among the many cytochromes c present in the soil bacterium Paracoccus denitrificans, a membrane-bound cytochrome (c552) has been suggested to mediate the electron transport between the cytochrome bc1 complex and cytochrome-c oxidase [Berry, E. A. & Trumpower, B. L. (1985) J. Biol. Chem. 260, 2458-2467]. We have purified this cytochrome from cytoplasmic membranes, and cloned and sequenced its gene, cycM. Sequence analysis reveals that, while its C-terminal portion is highly similar to type-I cytochromes c, its N-terminal part contains a hydrophobic segment providing membrane attachment. In addition, we present immunological evidence for its functional role in respiration. ; save_ ################################## # Molecular system description # ################################## save_cyt_c552_system _Saveframe_category molecular_system _Mol_system_name 'cytochrome c552' _Abbreviation_common 'cyt c552' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cyt c552' $cyt_c552 'heme c' $HEM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function 'electron-transfer mediator in bacterial respiratory chain' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cyt_c552 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Paracoccus denitrificans cytochrome c552, soluble fragment' _Abbreviation_common 'cyt c552' _Molecular_mass 10528 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; MADPAAGEKVFGKCKACHKL DGNDGVGPHLNGVVGRTVAG VDGFNYSDPMKAHGGDWTPE ALQEFLTNPKAVVKGTKMAF AGLPKIEDRANLIAYLEGQQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ASP 4 PRO 5 ALA 6 ALA 7 GLY 8 GLU 9 LYS 10 VAL 11 PHE 12 GLY 13 LYS 14 CYS 15 LYS 16 ALA 17 CYS 18 HIS 19 LYS 20 LEU 21 ASP 22 GLY 23 ASN 24 ASP 25 GLY 26 VAL 27 GLY 28 PRO 29 HIS 30 LEU 31 ASN 32 GLY 33 VAL 34 VAL 35 GLY 36 ARG 37 THR 38 VAL 39 ALA 40 GLY 41 VAL 42 ASP 43 GLY 44 PHE 45 ASN 46 TYR 47 SER 48 ASP 49 PRO 50 MET 51 LYS 52 ALA 53 HIS 54 GLY 55 GLY 56 ASP 57 TRP 58 THR 59 PRO 60 GLU 61 ALA 62 LEU 63 GLN 64 GLU 65 PHE 66 LEU 67 THR 68 ASN 69 PRO 70 LYS 71 ALA 72 VAL 73 VAL 74 LYS 75 GLY 76 THR 77 LYS 78 MET 79 ALA 80 PHE 81 ALA 82 GLY 83 LEU 84 PRO 85 LYS 86 ILE 87 GLU 88 ASP 89 ARG 90 ALA 91 ASN 92 LEU 93 ILE 94 ALA 95 TYR 96 LEU 97 GLU 98 GLY 99 GLN 100 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1C7M "Solution Structure Of The Functional Domain Of Paracoccus Denitrificans Cytochrome C552 In The Reduced State" 100.00 100 100.00 100.00 2.72e-66 PDB 1I6D "Solution Structure Of The Functional Domain Of Paracoccus Denitrificans Cytochrome C552 In The Reduced State" 100.00 100 100.00 100.00 2.72e-66 PDB 1I6E "Solution Structure Of The Functional Domain Of Paracoccus Denitrificans Cytochrome C552 In The Oxidized State" 100.00 100 100.00 100.00 2.72e-66 PDB 1QL3 "Structure Of The Soluble Domain Of Cytochrome C552 From Paracoccus Denitrificans In The Reduced State" 99.00 99 100.00 100.00 1.94e-65 PDB 1QL4 "Structure Of The Soluble Domain Of Cytochrome C552 From Paracoccus Denitrificans In The Oxidised State" 99.00 99 100.00 100.00 1.94e-65 PDB 3M97 "Structure Of The Soluble Domain Of Cytochrome C552 With Its Flexible Linker Segment From Paracoccus Denitrificans" 99.00 140 100.00 100.00 1.91e-65 EMBL CAA49830 "cytochrome C552 [Paracoccus denitrificans]" 99.00 176 100.00 100.00 1.41e-65 GB ABL69905 "cytochrome c, class I [Paracoccus denitrificans PD1222]" 99.00 176 100.00 100.00 1.26e-65 REF WP_011748102 "cytochrome C [Paracoccus denitrificans]" 99.00 176 100.00 100.00 1.26e-65 SP P54820 "RecName: Full=Cytochrome c-552; AltName: Full=Cytochrome c552" 99.00 176 100.00 100.00 1.41e-65 stop_ save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type non-polymer _Name_common "HEM (PROTOPORPHYRIN IX CONTAINING FE)" _BMRB_code . _PDB_code HEM _Molecular_mass 616.487 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 18 13:17:06 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 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 . ? 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 . ? 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 . ? 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 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? FE FE FE . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA HMA H . 0 . ? HMAA HMAA H . 0 . ? HMAB HMAB H . 0 . ? HAA HAA H . 0 . ? HAAA HAAA H . 0 . ? HBA HBA H . 0 . ? HBAA HBAA H . 0 . ? HMB HMB H . 0 . ? HMBA HMBA H . 0 . ? HMBB HMBB H . 0 . ? HAB HAB H . 0 . ? HBB HBB H . 0 . ? HBBA HBBA H . 0 . ? HMC HMC H . 0 . ? HMCA HMCA H . 0 . ? HMCB HMCB H . 0 . ? HAC HAC H . 0 . ? HBC HBC H . 0 . ? HBCA HBCA H . 0 . ? HMD HMD H . 0 . ? HMDA HMDA H . 0 . ? HMDB HMDB H . 0 . ? HAD HAD H . 0 . ? HADA HADA H . 0 . ? HBD HBD H . 0 . ? HBDA HBDA H . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HHA HHA 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 CHA C1A ? ? DOUB CHA C4D ? ? SING CHA HHA ? ? SING CHB C4A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING CHC C4B ? ? DOUB CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? DOUB C1A C2A ? ? SING C1A NA ? ? SING C2A C3A ? ? SING C2A CAA ? ? DOUB C3A C4A ? ? SING C3A CMA ? ? SING C4A NA ? ? SING CMA HMA ? ? SING CMA HMAA ? ? SING CMA HMAB ? ? SING CAA CBA ? ? SING CAA HAA ? ? SING CAA HAAA ? ? SING CBA CGA ? ? SING CBA HBA ? ? SING CBA HBAA ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING C1B C2B ? ? SING C1B NB ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B NB ? ? SING CMB HMB ? ? SING CMB HMBA ? ? SING CMB HMBB ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB ? ? SING CBB HBBA ? ? SING C1C C2C ? ? SING C1C NC ? ? DOUB C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C4C NC ? ? SING CMC HMC ? ? SING CMC HMCA ? ? SING CMC HMCB ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC ? ? SING CBC HBCA ? ? SING C1D C2D ? ? DOUB C1D ND ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING C4D ND ? ? SING CMD HMD ? ? SING CMD HMDA ? ? SING CMD HMDB ? ? SING CAD CBD ? ? SING CAD HAD ? ? SING CAD HADA ? ? SING CBD CGD ? ? SING CBD HBD ? ? SING CBD HBDA ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2A H2A ? ? SING O2D H2D ? ? SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? 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 _ATCC_number $cyt_c552 . 266 Eubacteria . Paracoccus denitrificans 13543 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $cyt_c552 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pET-22b(+) 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $cyt_c552 . mM 1.5 4 . 'potassium phosphate' 20 mM . . . D2O 10 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $cyt_c552 . mM 1.5 4 '[U-96% 15N]' 'potassium phosphate' 20 mM . . . D2O 10 % . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $cyt_c552 . mM 1.5 4 '[U-97% 13C; U-96% 15N]' 'potassium phosphate' 20 mM . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_XWIN-NMR _Saveframe_category software _Name XWIN-NMR _Version 1.3 loop_ _Task 'data collection and processing' stop_ _Details . save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 2.5.9 loop_ _Task 'data analysis' stop_ _Details . save_ save_FELIX _Saveframe_category software _Name FELIX _Version 97 loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label . save_ save_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label . save_ save_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-15N_HTQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HTQC' _Sample_label . save_ save_1H-15N_TOCSY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _Sample_label . save_ save_1H-15N_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label . save_ save_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CC(CO)NH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH-TOCSY _Sample_label . save_ save_(HCA)CO(CA)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name (HCA)CO(CA)NH _Sample_label . save_ save_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_1H-13C_NOESY-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY-HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HTQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name (HCA)CO(CA)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Saveframe_category sample_conditions _Details 'small excess sodium dithionite as reducing agent' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.2 n/a temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details ; The ambiguity code for geminal methylene and methyl protons has been set to 1 for stereospecific assignments and to 2 for non-stereospecific assignments. The ambiguity code 9 denotes tentative assignments. ; loop_ _Experiment_label '1H-1H TOCSY' '1H-1H NOESY' '1H-15N HSQC' '1H-15N HTQC' '1H-15N TOCSY-HSQC' '1H-15N NOESY-HSQC' HNCACB CC(CO)NH-TOCSY (HCA)CO(CA)NH '1H-13C HSQC' '1H-13C NOESY-HSQC' stop_ _Sample_conditions_label $cond_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'cyt c552' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET HA H 4.17 0.01 1 2 . 1 MET HB2 H 2.22 0.01 1 3 . 1 MET HB3 H 2.22 0.01 1 4 . 1 MET HG2 H 2.71 0.01 1 5 . 1 MET HG3 H 2.71 0.01 1 6 . 1 MET HE H 2.17 0.01 1 7 . 1 MET C C 171.9 0.1 1 8 . 1 MET CA C 55.0 0.1 1 9 . 1 MET CB C 32.8 0.1 1 10 . 1 MET CG C 30.7 0.1 1 11 . 1 MET CE C 16.8 0.1 1 12 . 2 ALA H H 8.78 0.01 1 13 . 2 ALA HA H 4.49 0.01 1 14 . 2 ALA HB H 1.41 0.01 1 15 . 2 ALA C C 175.7 0.1 1 16 . 2 ALA CA C 52.5 0.1 1 17 . 2 ALA CB C 19.6 0.1 1 18 . 2 ALA N N 127.2 0.1 1 19 . 3 ASP H H 8.35 0.01 1 20 . 3 ASP HA H 5.23 0.01 1 21 . 3 ASP HB2 H 2.87 0.01 1 22 . 3 ASP HB3 H 2.63 0.01 1 23 . 3 ASP C C 174.9 0.1 1 24 . 3 ASP CA C 50.4 0.1 1 25 . 3 ASP CB C 41.9 0.1 1 26 . 3 ASP N N 119.9 0.1 1 27 . 4 PRO HA H 4.45 0.01 1 28 . 4 PRO HB2 H 2.30 0.01 1 29 . 4 PRO HB3 H 2.17 0.01 1 30 . 4 PRO HG2 H 2.25 0.01 1 31 . 4 PRO HG3 H 2.07 0.01 1 32 . 4 PRO HD2 H 3.82 0.01 1 33 . 4 PRO HD3 H 4.19 0.01 1 34 . 4 PRO C C 178.0 0.1 1 35 . 4 PRO CA C 64.8 0.1 1 36 . 4 PRO CB C 31.9 0.1 1 37 . 4 PRO CG C 27.2 0.1 1 38 . 4 PRO CD C 51.0 0.1 1 39 . 5 ALA H H 7.96 0.01 1 40 . 5 ALA HA H 4.26 0.01 1 41 . 5 ALA HB H 1.52 0.01 1 42 . 5 ALA C C 180.9 0.1 1 43 . 5 ALA CA C 55.0 0.1 1 44 . 5 ALA CB C 17.9 0.1 1 45 . 5 ALA N N 122.4 0.1 1 46 . 6 ALA H H 7.28 0.01 1 47 . 6 ALA HA H 4.19 0.01 1 48 . 6 ALA HB H 1.51 0.01 1 49 . 6 ALA C C 182.1 0.1 1 50 . 6 ALA CA C 54.5 0.1 1 51 . 6 ALA CB C 18.4 0.1 1 52 . 6 ALA N N 122.0 0.1 1 53 . 7 GLY H H 8.36 0.01 1 54 . 7 GLY HA2 H 3.50 0.01 1 55 . 7 GLY HA3 H 4.08 0.01 1 56 . 7 GLY C C 173.7 0.1 1 57 . 7 GLY CA C 46.1 0.1 1 58 . 7 GLY N N 107.3 0.1 1 59 . 8 GLU H H 7.74 0.01 1 60 . 8 GLU HA H 2.38 0.01 1 61 . 8 GLU HB2 H 1.48 0.01 1 62 . 8 GLU HB3 H 2.00 0.01 1 63 . 8 GLU HG2 H 2.02 0.01 1 64 . 8 GLU HG3 H 2.02 0.01 1 65 . 8 GLU C C 178.2 0.1 1 66 . 8 GLU CA C 59.0 0.1 1 67 . 8 GLU CB C 29.4 0.1 1 68 . 8 GLU CG C 35.4 0.1 1 69 . 8 GLU N N 123.3 0.1 1 70 . 9 LYS H H 6.97 0.01 1 71 . 9 LYS HA H 4.11 0.01 1 72 . 9 LYS HB2 H 2.02 0.01 1 73 . 9 LYS HB3 H 2.02 0.01 1 74 . 9 LYS HG2 H 1.61 0.01 2 75 . 9 LYS HG3 H 1.49 0.01 2 76 . 9 LYS HD2 H 1.74 0.01 1 77 . 9 LYS HD3 H 1.74 0.01 1 78 . 9 LYS HE2 H 3.02 0.01 1 79 . 9 LYS HE3 H 3.02 0.01 1 80 . 9 LYS C C 181.3 0.1 1 81 . 9 LYS CA C 58.7 0.1 1 82 . 9 LYS CB C 31.7 0.1 1 83 . 9 LYS CG C 24.9 0.1 1 84 . 9 LYS CD C 28.9 0.1 1 85 . 9 LYS CE C 42.2 0.1 1 86 . 9 LYS N N 116.4 0.1 1 87 . 10 VAL H H 7.67 0.01 1 88 . 10 VAL HA H 3.82 0.01 1 89 . 10 VAL HB H 2.48 0.01 1 90 . 10 VAL HG1 H 1.29 0.01 1 91 . 10 VAL HG2 H 1.29 0.01 1 92 . 10 VAL C C 176.8 0.1 1 93 . 10 VAL CA C 66.0 0.1 1 94 . 10 VAL CB C 31.2 0.1 1 95 . 10 VAL CG1 C 23.9 0.1 1 96 . 10 VAL CG2 C 22.1 0.1 1 97 . 10 VAL N N 122.8 0.1 1 98 . 11 PHE H H 8.00 0.01 1 99 . 11 PHE HA H 4.45 0.01 1 100 . 11 PHE HB2 H 3.01 0.01 1 101 . 11 PHE HB3 H 3.14 0.01 1 102 . 11 PHE HD1 H 7.21 0.01 1 103 . 11 PHE HD2 H 7.21 0.01 1 104 . 11 PHE HE1 H 6.78 0.01 1 105 . 11 PHE HE2 H 6.78 0.01 1 106 . 11 PHE HZ H 6.25 0.01 1 107 . 11 PHE C C 176.3 0.1 1 108 . 11 PHE CA C 60.5 0.1 1 109 . 11 PHE CB C 38.7 0.1 1 110 . 11 PHE CD1 C 132.5 0.1 1 111 . 11 PHE CD2 C 132.5 0.1 1 112 . 11 PHE CE1 C 130.4 0.1 1 113 . 11 PHE CE2 C 130.4 0.1 1 114 . 11 PHE CZ C 128.4 0.1 1 115 . 11 PHE N N 118.2 0.1 1 116 . 12 GLY H H 7.89 0.01 1 117 . 12 GLY HA2 H 3.79 0.01 1 118 . 12 GLY HA3 H 4.18 0.01 1 119 . 12 GLY C C 176.3 0.1 1 120 . 12 GLY CA C 47.7 0.1 1 121 . 12 GLY N N 107.0 0.1 1 122 . 13 LYS H H 8.56 0.01 1 123 . 13 LYS HA H 4.54 0.01 1 124 . 13 LYS HB2 H 2.38 0.01 1 125 . 13 LYS HB3 H 2.53 0.01 1 126 . 13 LYS HG2 H 2.01 0.01 1 127 . 13 LYS HG3 H 1.92 0.01 1 128 . 13 LYS HD2 H 2.10 0.01 2 129 . 13 LYS HD3 H 2.02 0.01 2 130 . 13 LYS HE2 H 3.26 0.01 1 131 . 13 LYS HE3 H 3.26 0.01 1 132 . 13 LYS C C 176.9 0.1 1 133 . 13 LYS CA C 58.5 0.1 1 134 . 13 LYS CB C 33.4 0.1 1 135 . 13 LYS CG C 26.5 0.1 1 136 . 13 LYS CD C 29.9 0.1 1 137 . 13 LYS CE C 42.2 0.1 1 138 . 13 LYS N N 119.1 0.1 1 139 . 14 CYS H H 8.13 0.01 1 140 . 14 CYS HA H 5.19 0.01 1 141 . 14 CYS HB2 H 1.12 0.01 1 142 . 14 CYS HB3 H 1.83 0.01 1 143 . 14 CYS C C 177.6 0.1 1 144 . 14 CYS CA C 53.5 0.1 1 145 . 14 CYS CB C 34.5 0.1 1 146 . 14 CYS N N 117.3 0.1 1 147 . 15 LYS H H 6.81 0.01 1 148 . 15 LYS HA H 4.07 0.01 1 149 . 15 LYS HB2 H 1.86 0.01 1 150 . 15 LYS HB3 H 1.67 0.01 1 151 . 15 LYS HG2 H 1.54 0.01 1 152 . 15 LYS HG3 H 1.40 0.01 1 153 . 15 LYS HD2 H 1.73 0.01 1 154 . 15 LYS HD3 H 1.73 0.01 1 155 . 15 LYS HE2 H 3.08 0.01 1 156 . 15 LYS HE3 H 3.08 0.01 1 157 . 15 LYS C C 175.9 0.1 1 158 . 15 LYS CA C 58.2 0.1 1 159 . 15 LYS CB C 32.7 0.1 1 160 . 15 LYS CG C 24.4 0.1 1 161 . 15 LYS CD C 29.4 0.1 1 162 . 15 LYS CE C 41.9 0.1 1 163 . 15 LYS N N 116.6 0.1 1 164 . 16 ALA H H 8.53 0.01 1 165 . 16 ALA HA H 4.09 0.01 1 166 . 16 ALA HB H 1.59 0.01 1 167 . 16 ALA C C 178.5 0.1 1 168 . 16 ALA CA C 54.5 0.1 1 169 . 16 ALA CB C 18.6 0.1 1 170 . 16 ALA N N 120.8 0.1 1 171 . 17 CYS H H 6.80 0.01 1 172 . 17 CYS HA H 4.30 0.01 1 173 . 17 CYS HB2 H 0.62 0.01 1 174 . 17 CYS HB3 H 1.67 0.01 1 175 . 17 CYS C C 171.7 0.1 1 176 . 17 CYS CA C 54.1 0.1 1 177 . 17 CYS CB C 38.4 0.1 1 178 . 17 CYS N N 111.4 0.1 1 179 . 18 HIS H H 6.56 0.01 1 180 . 18 HIS HA H 3.36 0.01 1 181 . 18 HIS HB2 H 0.92 0.01 1 182 . 18 HIS HB3 H 0.84 0.01 1 183 . 18 HIS HD1 H 9.51 0.01 1 184 . 18 HIS HD2 H 0.09 0.01 1 185 . 18 HIS HE1 H 0.53 0.01 1 186 . 18 HIS C C 172.7 0.1 1 187 . 18 HIS CA C 53.4 0.1 1 188 . 18 HIS CB C 31.7 0.1 1 189 . 18 HIS CD2 C 127.3 0.1 1 190 . 18 HIS CE1 C 134.8 0.1 1 191 . 18 HIS N N 114.1 0.1 1 192 . 18 HIS ND1 N 165.9 0.1 1 193 . 19 LYS H H 7.79 0.01 1 194 . 19 LYS HA H 4.45 0.01 1 195 . 19 LYS HB2 H 1.72 0.01 1 196 . 19 LYS HB3 H 1.87 0.01 1 197 . 19 LYS HG2 H 1.19 0.01 1 198 . 19 LYS HG3 H 1.12 0.01 1 199 . 19 LYS HD2 H 1.67 0.01 2 200 . 19 LYS HD3 H 1.36 0.01 2 201 . 19 LYS HE2 H 2.84 0.01 2 202 . 19 LYS HE3 H 2.76 0.01 2 203 . 19 LYS C C 176.7 0.1 1 204 . 19 LYS CA C 53.5 0.1 1 205 . 19 LYS CB C 36.2 0.1 1 206 . 19 LYS CG C 25.2 0.1 1 207 . 19 LYS CD C 28.7 0.1 1 208 . 19 LYS CE C 42.2 0.1 1 209 . 19 LYS N N 117.7 0.1 1 210 . 20 LEU H H 8.50 0.01 1 211 . 20 LEU HA H 4.59 0.01 1 212 . 20 LEU HB2 H 1.28 0.01 1 213 . 20 LEU HB3 H 1.49 0.01 1 214 . 20 LEU HG H 0.95 0.01 1 215 . 20 LEU HD1 H 0.08 0.01 1 216 . 20 LEU HD2 H 0.08 0.01 1 217 . 20 LEU C C 175.3 0.1 1 218 . 20 LEU CA C 53.2 0.1 1 219 . 20 LEU CB C 41.4 0.1 1 220 . 20 LEU CG C 25.9 0.1 1 221 . 20 LEU CD1 C 25.9 0.1 1 222 . 20 LEU CD2 C 22.9 0.1 1 223 . 20 LEU N N 117.7 0.1 1 224 . 21 ASP H H 7.39 0.01 1 225 . 21 ASP HA H 4.59 0.01 1 226 . 21 ASP HB2 H 3.08 0.01 1 227 . 21 ASP HB3 H 2.40 0.01 1 228 . 21 ASP C C 177.3 0.1 1 229 . 21 ASP CA C 52.2 0.1 1 230 . 21 ASP CB C 41.2 0.1 1 231 . 21 ASP N N 119.1 0.1 1 232 . 22 GLY H H 7.62 0.01 1 233 . 22 GLY HA2 H 2.72 0.01 1 234 . 22 GLY HA3 H 3.92 0.01 1 235 . 22 GLY C C 172.8 0.1 1 236 . 22 GLY CA C 45.0 0.1 1 237 . 22 GLY N N 104.3 0.1 1 238 . 23 ASN H H 7.55 0.01 1 239 . 23 ASN HA H 4.61 0.01 1 240 . 23 ASN HB2 H 2.76 0.01 1 241 . 23 ASN HB3 H 2.39 0.01 1 242 . 23 ASN HD21 H 6.85 0.01 1 243 . 23 ASN HD22 H 7.24 0.01 1 244 . 23 ASN C C 174.2 0.1 1 245 . 23 ASN CA C 53.2 0.1 1 246 . 23 ASN CB C 39.7 0.1 1 247 . 23 ASN N N 117.3 0.1 1 248 . 23 ASN ND2 N 115.7 0.1 1 249 . 24 ASP H H 9.01 0.01 1 250 . 24 ASP HA H 4.43 0.01 1 251 . 24 ASP HB2 H 2.72 0.01 1 252 . 24 ASP HB3 H 2.53 0.01 1 253 . 24 ASP C C 174.5 0.1 1 254 . 24 ASP CA C 54.0 0.1 1 255 . 24 ASP CB C 42.7 0.1 1 256 . 24 ASP N N 123.3 0.1 1 257 . 25 GLY H H 7.27 0.01 1 258 . 25 GLY HA2 H 4.21 0.01 1 259 . 25 GLY HA3 H 3.44 0.01 1 260 . 25 GLY C C 173.7 0.1 1 261 . 25 GLY CA C 45.2 0.1 1 262 . 25 GLY N N 112.7 0.1 1 263 . 26 VAL H H 8.59 0.01 1 264 . 26 VAL HA H 3.78 0.01 1 265 . 26 VAL HB H 1.87 0.01 1 266 . 26 VAL HG1 H 1.74 0.01 1 267 . 26 VAL HG2 H 1.26 0.01 1 268 . 26 VAL C C 175.9 0.1 1 269 . 26 VAL CA C 67.0 0.1 1 270 . 26 VAL CB C 32.4 0.1 1 271 . 26 VAL CG1 C 21.4 0.1 1 272 . 26 VAL CG2 C 22.4 0.1 1 273 . 26 VAL N N 131.7 0.1 1 274 . 27 GLY H H 7.20 0.01 1 275 . 27 GLY HA2 H 3.83 0.01 1 276 . 27 GLY HA3 H -0.19 0.01 1 277 . 27 GLY C C 171.3 0.1 1 278 . 27 GLY CA C 40.5 0.1 1 279 . 27 GLY N N 99.7 0.1 1 280 . 28 PRO HA H 3.56 0.01 1 281 . 28 PRO HB2 H 1.02 0.01 1 282 . 28 PRO HB3 H 1.02 0.01 1 283 . 28 PRO HG2 H 0.97 0.01 1 284 . 28 PRO HG3 H 0.97 0.01 1 285 . 28 PRO HD2 H 1.41 0.01 1 286 . 28 PRO HD3 H 1.87 0.01 1 287 . 28 PRO C C 175.5 0.1 1 288 . 28 PRO CA C 60.5 0.1 1 289 . 28 PRO CB C 31.4 0.1 1 290 . 28 PRO CG C 27.2 0.1 1 291 . 28 PRO CD C 48.2 0.1 1 292 . 29 HIS H H 9.33 0.01 1 293 . 29 HIS HA H 4.21 0.01 1 294 . 29 HIS HB2 H 3.12 0.01 1 295 . 29 HIS HB3 H 2.76 0.01 1 296 . 29 HIS HD2 H 7.21 0.01 1 297 . 29 HIS HE1 H 8.71 0.01 1 298 . 29 HIS C C 174.6 0.1 1 299 . 29 HIS CA C 45.5 0.1 1 300 . 29 HIS CB C 25.7 0.1 1 301 . 29 HIS CD2 C 121.0 0.1 1 302 . 29 HIS CE1 C 136.7 0.1 1 303 . 29 HIS N N 119.0 0.1 1 304 . 30 LEU H H 7.96 0.01 1 305 . 30 LEU HA H 3.97 0.01 1 306 . 30 LEU HB2 H 0.72 0.01 1 307 . 30 LEU HB3 H 1.17 0.01 1 308 . 30 LEU HG H -0.30 0.01 1 309 . 30 LEU HD1 H -1.52 0.01 1 310 . 30 LEU HD2 H -0.73 0.01 1 311 . 30 LEU C C 176.2 0.1 1 312 . 30 LEU CA C 53.0 0.1 1 313 . 30 LEU CB C 43.2 0.1 1 314 . 30 LEU CG C 24.8 0.1 1 315 . 30 LEU CD1 C 24.3 0.1 1 316 . 30 LEU CD2 C 20.1 0.1 1 317 . 30 LEU N N 118.5 0.1 1 318 . 31 ASN H H 8.71 0.01 1 319 . 31 ASN HA H 4.24 0.01 1 320 . 31 ASN HB2 H 2.46 0.01 1 321 . 31 ASN HB3 H 2.34 0.01 1 322 . 31 ASN HD21 H 6.24 0.01 1 323 . 31 ASN HD22 H 7.80 0.01 1 324 . 31 ASN C C 176.1 0.1 1 325 . 31 ASN CA C 54.5 0.1 1 326 . 31 ASN CB C 35.2 0.1 1 327 . 31 ASN N N 116.9 0.1 1 328 . 31 ASN ND2 N 116.9 0.1 1 329 . 32 GLY H H 8.73 0.01 1 330 . 32 GLY HA2 H 3.83 0.01 1 331 . 32 GLY HA3 H 4.07 0.01 1 332 . 32 GLY C C 174.6 0.1 1 333 . 32 GLY CA C 46.2 0.1 1 334 . 32 GLY N N 113.7 0.1 1 335 . 33 VAL H H 7.59 0.01 1 336 . 33 VAL HA H 3.68 0.01 1 337 . 33 VAL HB H 1.78 0.01 1 338 . 33 VAL HG1 H 0.99 0.01 1 339 . 33 VAL HG2 H 1.05 0.01 1 340 . 33 VAL C C 174.7 0.1 1 341 . 33 VAL CA C 63.8 0.1 1 342 . 33 VAL CB C 31.9 0.1 1 343 . 33 VAL CG1 C 21.4 0.1 1 344 . 33 VAL CG2 C 23.7 0.1 1 345 . 33 VAL N N 118.6 0.1 1 346 . 34 VAL H H 8.31 0.01 1 347 . 34 VAL HA H 4.06 0.01 1 348 . 34 VAL HB H 2.15 0.01 1 349 . 34 VAL HG1 H 1.04 0.01 1 350 . 34 VAL HG2 H 0.90 0.01 1 351 . 34 VAL C C 177.7 0.1 1 352 . 34 VAL CA C 65.8 0.1 1 353 . 34 VAL CB C 29.4 0.1 1 354 . 34 VAL CG1 C 21.1 0.1 1 355 . 34 VAL CG2 C 21.7 0.1 1 356 . 34 VAL N N 120.5 0.1 1 357 . 35 GLY H H 9.15 0.01 1 358 . 35 GLY HA2 H 4.37 0.01 1 359 . 35 GLY HA3 H 3.37 0.01 1 360 . 35 GLY C C 172.8 0.1 1 361 . 35 GLY CA C 44.7 0.1 1 362 . 35 GLY N N 118.6 0.1 1 363 . 36 ARG H H 8.52 0.01 1 364 . 36 ARG HA H 4.34 0.01 1 365 . 36 ARG HB2 H 2.21 0.01 1 366 . 36 ARG HB3 H 2.21 0.01 1 367 . 36 ARG HG2 H 1.98 0.01 2 368 . 36 ARG HG3 H 1.91 0.01 2 369 . 36 ARG HD2 H 3.22 0.01 1 370 . 36 ARG HD3 H 3.10 0.01 1 371 . 36 ARG HE H 9.09 0.01 1 372 . 36 ARG HH21 H 6.56 0.01 1 373 . 36 ARG HH22 H 6.56 0.01 1 374 . 36 ARG C C 175.5 0.1 1 375 . 36 ARG CA C 56.5 0.1 1 376 . 36 ARG CB C 32.9 0.1 1 377 . 36 ARG CG C 26.7 0.1 1 378 . 36 ARG CD C 44.9 0.1 1 379 . 36 ARG N N 125.4 0.1 1 380 . 36 ARG NE N 88.0 0.1 1 381 . 37 THR H H 8.31 0.01 1 382 . 37 THR HA H 4.29 0.01 1 383 . 37 THR HB H 3.92 0.01 1 384 . 37 THR HG2 H 1.26 0.01 1 385 . 37 THR C C 174.6 0.1 1 386 . 37 THR CA C 63.8 0.1 1 387 . 37 THR CB C 70.3 0.1 1 388 . 37 THR CG2 C 21.9 0.1 1 389 . 37 THR N N 121.9 0.1 1 390 . 38 VAL H H 8.71 0.01 1 391 . 38 VAL HA H 3.43 0.01 1 392 . 38 VAL HB H 1.31 0.01 1 393 . 38 VAL HG1 H 0.61 0.01 1 394 . 38 VAL HG2 H -0.94 0.01 1 395 . 38 VAL C C 176.8 0.1 1 396 . 38 VAL CA C 64.3 0.1 1 397 . 38 VAL CB C 29.9 0.1 1 398 . 38 VAL CG1 C 21.6 0.1 1 399 . 38 VAL CG2 C 18.9 0.1 1 400 . 38 VAL N N 130.5 0.1 1 401 . 39 ALA H H 9.43 0.01 1 402 . 39 ALA HA H 2.79 0.01 1 403 . 39 ALA HB H 0.87 0.01 1 404 . 39 ALA C C 177.4 0.1 1 405 . 39 ALA CA C 52.5 0.1 1 406 . 39 ALA CB C 16.6 0.1 1 407 . 39 ALA N N 126.7 0.1 1 408 . 40 GLY H H 7.94 0.01 1 409 . 40 GLY HA2 H 4.31 0.01 1 410 . 40 GLY HA3 H 3.52 0.01 1 411 . 40 GLY C C 175.1 0.1 1 412 . 40 GLY CA C 45.5 0.1 1 413 . 40 GLY N N 103.1 0.1 1 414 . 41 VAL H H 8.17 0.01 1 415 . 41 VAL HA H 4.09 0.01 1 416 . 41 VAL HB H 2.52 0.01 1 417 . 41 VAL HG1 H 1.09 0.01 1 418 . 41 VAL HG2 H 0.68 0.01 1 419 . 41 VAL C C 176.2 0.1 1 420 . 41 VAL CA C 63.8 0.1 1 421 . 41 VAL CB C 30.4 0.1 1 422 . 41 VAL CG1 C 22.0 0.1 1 423 . 41 VAL CG2 C 21.3 0.1 1 424 . 41 VAL N N 121.8 0.1 1 425 . 42 ASP H H 8.86 0.01 1 426 . 42 ASP HA H 4.61 0.01 1 427 . 42 ASP HB2 H 2.89 0.01 1 428 . 42 ASP HB3 H 2.89 0.01 1 429 . 42 ASP C C 177.4 0.1 1 430 . 42 ASP CA C 56.2 0.1 1 431 . 42 ASP CB C 41.2 0.1 1 432 . 42 ASP N N 130.7 0.1 1 433 . 43 GLY H H 8.95 0.01 1 434 . 43 GLY HA2 H 3.76 0.01 1 435 . 43 GLY HA3 H 4.24 0.01 1 436 . 43 GLY C C 173.4 0.1 1 437 . 43 GLY CA C 45.5 0.1 1 438 . 43 GLY N N 112.1 0.1 1 439 . 44 PHE H H 7.55 0.01 1 440 . 44 PHE HA H 4.25 0.01 1 441 . 44 PHE HB2 H 2.52 0.01 1 442 . 44 PHE HB3 H 2.81 0.01 1 443 . 44 PHE HD1 H 7.05 0.01 1 444 . 44 PHE HD2 H 7.05 0.01 1 445 . 44 PHE HE1 H 7.81 0.01 1 446 . 44 PHE HE2 H 7.81 0.01 1 447 . 44 PHE HZ H 7.44 0.01 1 448 . 44 PHE C C 174.5 0.1 1 449 . 44 PHE CA C 58.2 0.1 1 450 . 44 PHE CB C 39.7 0.1 1 451 . 44 PHE CD1 C 133.3 0.1 9 452 . 44 PHE CD2 C 133.3 0.1 9 453 . 44 PHE CE1 C 130.4 0.1 1 454 . 44 PHE CE2 C 130.4 0.1 1 455 . 44 PHE CZ C 131.2 0.1 9 456 . 44 PHE N N 121.0 0.1 1 457 . 45 ASN H H 7.46 0.01 1 458 . 45 ASN HA H 4.73 0.01 1 459 . 45 ASN HB2 H 2.59 0.01 1 460 . 45 ASN HB3 H 2.44 0.01 1 461 . 45 ASN HD21 H 6.82 0.01 1 462 . 45 ASN HD22 H 7.46 0.01 1 463 . 45 ASN C C 173.2 0.1 1 464 . 45 ASN CA C 52.0 0.1 1 465 . 45 ASN CB C 36.7 0.1 1 466 . 45 ASN CG C 177.0 0.1 1 467 . 45 ASN N N 126.6 0.1 1 468 . 45 ASN ND2 N 112.1 0.1 1 469 . 46 TYR H H 8.04 0.01 1 470 . 46 TYR HA H 5.23 0.01 1 471 . 46 TYR HB2 H 2.85 0.01 1 472 . 46 TYR HB3 H 3.63 0.01 1 473 . 46 TYR HD1 H 8.27 0.01 1 474 . 46 TYR HD2 H 7.61 0.01 1 475 . 46 TYR HE1 H 7.04 0.01 1 476 . 46 TYR HE2 H 7.47 0.01 1 477 . 46 TYR HH H 10.27 0.01 1 478 . 46 TYR C C 177.4 0.1 1 479 . 46 TYR CA C 59.5 0.1 1 480 . 46 TYR CB C 41.7 0.1 1 481 . 46 TYR CD1 C 133.5 0.1 1 482 . 46 TYR CD2 C 136.4 0.1 1 483 . 46 TYR CE1 C 117.9 0.1 1 484 . 46 TYR CE2 C 120.1 0.1 1 485 . 46 TYR N N 124.2 0.1 1 486 . 47 SER H H 11.04 0.01 1 487 . 47 SER HA H 4.51 0.01 1 488 . 47 SER HB2 H 4.32 0.01 1 489 . 47 SER HB3 H 4.25 0.01 1 490 . 47 SER C C 174.4 0.1 1 491 . 47 SER CA C 58.7 0.1 1 492 . 47 SER CB C 64.3 0.1 1 493 . 47 SER N N 120.0 0.1 1 494 . 48 ASP H H 9.38 0.01 1 495 . 48 ASP HA H 4.69 0.01 1 496 . 48 ASP HB2 H 2.82 0.01 1 497 . 48 ASP HB3 H 2.96 0.01 1 498 . 48 ASP C C 177.6 0.1 1 499 . 48 ASP CA C 58.6 0.1 1 500 . 48 ASP CB C 37.3 0.1 1 501 . 48 ASP N N 122.1 0.1 1 502 . 49 PRO HA H 4.32 0.01 1 503 . 49 PRO HB2 H 2.34 0.01 1 504 . 49 PRO HB3 H 2.34 0.01 1 505 . 49 PRO HG2 H 2.09 0.01 1 506 . 49 PRO HG3 H 2.01 0.01 1 507 . 49 PRO HD2 H 3.93 0.01 1 508 . 49 PRO HD3 H 3.73 0.01 1 509 . 49 PRO C C 179.5 0.1 1 510 . 49 PRO CA C 65.5 0.1 1 511 . 49 PRO CB C 32.2 0.1 1 512 . 49 PRO CG C 28.9 0.1 1 513 . 49 PRO CD C 50.5 0.1 1 514 . 50 MET H H 7.98 0.01 1 515 . 50 MET HA H 4.45 0.01 1 516 . 50 MET HB2 H 2.34 0.01 1 517 . 50 MET HB3 H 2.62 0.01 1 518 . 50 MET HG2 H 3.10 0.01 1 519 . 50 MET HG3 H 2.67 0.01 1 520 . 50 MET HE H 2.09 0.01 1 521 . 50 MET C C 178.5 0.1 1 522 . 50 MET CA C 58.0 0.1 1 523 . 50 MET CB C 31.2 0.1 1 524 . 50 MET CG C 33.9 0.1 1 525 . 50 MET CE C 18.3 0.1 1 526 . 50 MET N N 119.5 0.1 1 527 . 51 LYS H H 8.18 0.01 1 528 . 51 LYS HA H 3.74 0.01 1 529 . 51 LYS HB2 H 2.05 0.01 1 530 . 51 LYS HB3 H 1.98 0.01 1 531 . 51 LYS HG2 H 1.61 0.01 2 532 . 51 LYS HG3 H 1.57 0.01 2 533 . 51 LYS HD2 H 1.92 0.01 1 534 . 51 LYS HD3 H 1.89 0.01 1 535 . 51 LYS HE2 H 3.22 0.01 2 536 . 51 LYS HE3 H 3.17 0.01 2 537 . 51 LYS C C 177.8 0.1 1 538 . 51 LYS CA C 59.5 0.1 1 539 . 51 LYS CB C 32.2 0.1 1 540 . 51 LYS CG C 25.7 0.1 1 541 . 51 LYS CD C 29.7 0.1 1 542 . 51 LYS CE C 42.2 0.1 1 543 . 51 LYS N N 118.4 0.1 1 544 . 52 ALA H H 7.67 0.01 1 545 . 52 ALA HA H 4.31 0.01 1 546 . 52 ALA HB H 1.43 0.01 1 547 . 52 ALA C C 177.7 0.1 1 548 . 52 ALA CA C 52.0 0.1 1 549 . 52 ALA CB C 18.9 0.1 1 550 . 52 ALA N N 118.5 0.1 1 551 . 53 HIS H H 7.49 0.01 1 552 . 53 HIS HA H 4.03 0.01 1 553 . 53 HIS HB2 H 3.22 0.01 1 554 . 53 HIS HB3 H 3.20 0.01 1 555 . 53 HIS HD2 H 6.94 0.01 1 556 . 53 HIS HE1 H 8.55 0.01 1 557 . 53 HIS C C 176.6 0.1 1 558 . 53 HIS CA C 59.2 0.1 1 559 . 53 HIS CB C 28.9 0.1 1 560 . 53 HIS CD2 C 120.1 0.1 1 561 . 53 HIS CE1 C 137.6 0.1 1 562 . 53 HIS N N 119.3 0.1 1 563 . 54 GLY H H 8.57 0.01 1 564 . 54 GLY HA2 H 3.91 0.01 1 565 . 54 GLY HA3 H 4.14 0.01 1 566 . 54 GLY C C 174.4 0.1 1 567 . 54 GLY CA C 44.2 0.1 1 568 . 54 GLY N N 105.4 0.1 1 569 . 55 GLY H H 8.38 0.01 1 570 . 55 GLY HA2 H 3.76 0.01 1 571 . 55 GLY HA3 H 4.01 0.01 1 572 . 55 GLY C C 172.3 0.1 1 573 . 55 GLY CA C 45.5 0.1 1 574 . 55 GLY N N 105.8 0.1 1 575 . 56 ASP H H 8.36 0.01 1 576 . 56 ASP HA H 5.25 0.01 1 577 . 56 ASP HB2 H 2.46 0.01 1 578 . 56 ASP HB3 H 2.37 0.01 1 579 . 56 ASP C C 177.2 0.1 1 580 . 56 ASP CA C 52.5 0.1 1 581 . 56 ASP CB C 44.0 0.1 1 582 . 56 ASP N N 117.7 0.1 1 583 . 57 TRP H H 9.16 0.01 1 584 . 57 TRP HA H 5.26 0.01 1 585 . 57 TRP HB2 H 3.90 0.01 1 586 . 57 TRP HB3 H 3.29 0.01 1 587 . 57 TRP HD1 H 7.11 0.01 1 588 . 57 TRP HE1 H 11.65 0.01 1 589 . 57 TRP HE3 H 7.37 0.01 1 590 . 57 TRP HZ2 H 7.39 0.01 1 591 . 57 TRP HZ3 H 6.75 0.01 1 592 . 57 TRP HH2 H 5.52 0.01 1 593 . 57 TRP C C 177.6 0.1 1 594 . 57 TRP CA C 55.0 0.1 1 595 . 57 TRP CB C 27.7 0.1 1 596 . 57 TRP CD1 C 126.7 0.1 1 597 . 57 TRP CE3 C 120.2 0.1 9 598 . 57 TRP CZ2 C 115.8 0.1 1 599 . 57 TRP CZ3 C 120.0 0.1 9 600 . 57 TRP CH2 C 122.7 0.1 1 601 . 57 TRP N N 123.2 0.1 1 602 . 57 TRP NE1 N 131.1 0.1 1 603 . 58 THR H H 7.88 0.01 1 604 . 58 THR HA H 4.94 0.01 1 605 . 58 THR HB H 5.01 0.01 1 606 . 58 THR HG2 H 1.49 0.01 1 607 . 58 THR C C 173.5 0.1 1 608 . 58 THR CA C 61.0 0.1 1 609 . 58 THR CB C 68.3 0.1 1 610 . 58 THR CG2 C 19.7 0.1 1 611 . 58 THR N N 115.8 0.1 1 612 . 59 PRO HA H 4.79 0.01 1 613 . 59 PRO HB2 H 2.07 0.01 1 614 . 59 PRO HB3 H 2.49 0.01 1 615 . 59 PRO HG2 H 2.35 0.01 1 616 . 59 PRO HG3 H 1.85 0.01 1 617 . 59 PRO HD2 H 3.99 0.01 1 618 . 59 PRO HD3 H 3.91 0.01 1 619 . 59 PRO C C 178.0 0.1 1 620 . 59 PRO CA C 67.3 0.1 1 621 . 59 PRO CB C 31.9 0.1 1 622 . 59 PRO CG C 28.7 0.1 1 623 . 59 PRO CD C 50.0 0.1 1 624 . 60 GLU H H 8.53 0.01 1 625 . 60 GLU HA H 4.18 0.01 1 626 . 60 GLU HB2 H 1.98 0.01 1 627 . 60 GLU HB3 H 2.22 0.01 1 628 . 60 GLU HG2 H 2.59 0.01 2 629 . 60 GLU HG3 H 2.48 0.01 2 630 . 60 GLU C C 178.8 0.1 1 631 . 60 GLU CA C 60.5 0.1 1 632 . 60 GLU CB C 28.9 0.1 1 633 . 60 GLU CG C 36.7 0.1 1 634 . 60 GLU N N 115.7 0.1 1 635 . 61 ALA H H 8.31 0.01 1 636 . 61 ALA HA H 4.39 0.01 1 637 . 61 ALA HB H 1.90 0.01 1 638 . 61 ALA C C 182.8 0.1 1 639 . 61 ALA CA C 55.5 0.1 1 640 . 61 ALA CB C 19.1 0.1 1 641 . 61 ALA N N 124.5 0.1 1 642 . 62 LEU H H 9.24 0.01 1 643 . 62 LEU HA H 4.37 0.01 1 644 . 62 LEU HB2 H 2.33 0.01 1 645 . 62 LEU HB3 H 1.42 0.01 1 646 . 62 LEU HG H 2.05 0.01 1 647 . 62 LEU HD1 H 1.02 0.01 1 648 . 62 LEU HD2 H 0.77 0.01 1 649 . 62 LEU C C 178.5 0.1 1 650 . 62 LEU CA C 58.2 0.1 1 651 . 62 LEU CB C 43.2 0.1 1 652 . 62 LEU CG C 27.7 0.1 1 653 . 62 LEU CD1 C 27.7 0.1 1 654 . 62 LEU CD2 C 24.2 0.1 1 655 . 62 LEU N N 120.8 0.1 1 656 . 63 GLN H H 8.76 0.01 1 657 . 63 GLN HA H 3.72 0.01 1 658 . 63 GLN HB2 H 2.37 0.01 1 659 . 63 GLN HB3 H 2.23 0.01 1 660 . 63 GLN HG2 H 2.77 0.01 1 661 . 63 GLN HG3 H 2.40 0.01 1 662 . 63 GLN HE21 H 6.17 0.01 1 663 . 63 GLN HE22 H 7.55 0.01 1 664 . 63 GLN C C 178.0 0.1 1 665 . 63 GLN CA C 60.6 0.1 1 666 . 63 GLN CB C 27.2 0.1 1 667 . 63 GLN CG C 33.2 0.1 1 668 . 63 GLN CD C 178.6 0.1 1 669 . 63 GLN N N 120.0 0.1 1 670 . 63 GLN NE2 N 106.7 0.1 1 671 . 64 GLU H H 7.81 0.01 1 672 . 64 GLU HA H 3.98 0.01 1 673 . 64 GLU HB2 H 2.23 0.01 1 674 . 64 GLU HB3 H 2.18 0.01 1 675 . 64 GLU HG2 H 2.45 0.01 1 676 . 64 GLU HG3 H 2.70 0.01 1 677 . 64 GLU C C 178.9 0.1 1 678 . 64 GLU CA C 59.5 0.1 1 679 . 64 GLU CB C 30.2 0.1 1 680 . 64 GLU CG C 36.2 0.1 1 681 . 64 GLU N N 118.2 0.1 1 682 . 65 PHE H H 8.31 0.01 1 683 . 65 PHE HA H 4.06 0.01 1 684 . 65 PHE HB2 H 3.64 0.01 1 685 . 65 PHE HB3 H 2.90 0.01 1 686 . 65 PHE HD1 H 6.48 0.01 1 687 . 65 PHE HD2 H 6.48 0.01 1 688 . 65 PHE HE1 H 5.21 0.01 1 689 . 65 PHE HE2 H 5.21 0.01 1 690 . 65 PHE HZ H 5.37 0.01 1 691 . 65 PHE C C 175.5 0.1 1 692 . 65 PHE CA C 60.7 0.1 1 693 . 65 PHE CB C 41.2 0.1 1 694 . 65 PHE CD1 C 131.1 0.1 1 695 . 65 PHE CD2 C 131.1 0.1 1 696 . 65 PHE CE1 C 128.6 0.1 1 697 . 65 PHE CE2 C 128.6 0.1 1 698 . 65 PHE N N 118.9 0.1 1 699 . 66 LEU H H 8.44 0.01 1 700 . 66 LEU HA H 3.09 0.01 1 701 . 66 LEU HB2 H 1.73 0.01 1 702 . 66 LEU HB3 H 1.20 0.01 1 703 . 66 LEU HG H 1.98 0.01 1 704 . 66 LEU HD1 H 1.07 0.01 1 705 . 66 LEU HD2 H 0.42 0.01 1 706 . 66 LEU C C 177.2 0.1 1 707 . 66 LEU CA C 55.7 0.1 1 708 . 66 LEU CB C 41.4 0.1 1 709 . 66 LEU CG C 26.2 0.1 1 710 . 66 LEU CD1 C 26.2 0.1 1 711 . 66 LEU CD2 C 22.1 0.1 1 712 . 66 LEU N N 110.9 0.1 1 713 . 67 THR H H 7.20 0.01 1 714 . 67 THR HA H 3.73 0.01 1 715 . 67 THR HB H 4.08 0.01 1 716 . 67 THR HG2 H 1.07 0.01 1 717 . 67 THR C C 174.0 0.1 1 718 . 67 THR CA C 66.8 0.1 1 719 . 67 THR CB C 68.6 0.1 1 720 . 67 THR CG2 C 20.4 0.1 1 721 . 67 THR N N 114.9 0.1 1 722 . 68 ASN H H 5.98 0.01 1 723 . 68 ASN HA H 4.30 0.01 1 724 . 68 ASN HB2 H 2.60 0.01 1 725 . 68 ASN HB3 H 2.79 0.01 1 726 . 68 ASN HD21 H 6.50 0.01 1 727 . 68 ASN HD22 H 7.39 0.01 1 728 . 68 ASN C C 171.0 0.1 1 729 . 68 ASN CA C 51.6 0.1 1 730 . 68 ASN CB C 36.8 0.1 1 731 . 68 ASN N N 109.0 0.1 1 732 . 68 ASN ND2 N 110.3 0.1 1 733 . 69 PRO HA H 3.37 0.01 1 734 . 69 PRO HB2 H 0.78 0.01 1 735 . 69 PRO HB3 H 0.31 0.01 1 736 . 69 PRO HG2 H 0.58 0.01 1 737 . 69 PRO HG3 H 0.00 0.01 1 738 . 69 PRO HD2 H 2.87 0.01 1 739 . 69 PRO HD3 H 2.79 0.01 1 740 . 69 PRO C C 177.2 0.1 1 741 . 69 PRO CA C 65.8 0.1 1 742 . 69 PRO CB C 30.7 0.1 1 743 . 69 PRO CG C 26.4 0.1 1 744 . 69 PRO CD C 48.5 0.1 1 745 . 70 LYS H H 7.77 0.01 1 746 . 70 LYS HA H 3.80 0.01 1 747 . 70 LYS HB2 H 1.63 0.01 1 748 . 70 LYS HB3 H 1.58 0.01 1 749 . 70 LYS HG2 H 1.11 0.01 1 750 . 70 LYS HG3 H 1.18 0.01 1 751 . 70 LYS HD2 H 1.47 0.01 1 752 . 70 LYS HD3 H 1.47 0.01 1 753 . 70 LYS HE2 H 2.76 0.01 1 754 . 70 LYS HE3 H 2.76 0.01 1 755 . 70 LYS C C 177.2 0.1 1 756 . 70 LYS CA C 57.7 0.1 1 757 . 70 LYS CB C 31.7 0.1 1 758 . 70 LYS CG C 24.9 0.1 1 759 . 70 LYS CD C 29.2 0.1 1 760 . 70 LYS CE C 41.7 0.1 1 761 . 70 LYS N N 111.7 0.1 1 762 . 71 ALA H H 7.14 0.01 1 763 . 71 ALA HA H 4.19 0.01 1 764 . 71 ALA HB H 1.27 0.01 1 765 . 71 ALA C C 178.3 0.1 1 766 . 71 ALA CA C 52.7 0.1 1 767 . 71 ALA CB C 19.4 0.1 1 768 . 71 ALA N N 119.1 0.1 1 769 . 72 VAL H H 7.34 0.01 1 770 . 72 VAL HA H 3.83 0.01 1 771 . 72 VAL HB H 1.95 0.01 1 772 . 72 VAL HG1 H 1.12 0.01 1 773 . 72 VAL HG2 H 0.99 0.01 1 774 . 72 VAL C C 176.4 0.1 1 775 . 72 VAL CA C 65.0 0.1 1 776 . 72 VAL CB C 33.1 0.1 1 777 . 72 VAL CG1 C 21.4 0.1 1 778 . 72 VAL CG2 C 22.9 0.1 1 779 . 72 VAL N N 118.7 0.1 1 780 . 73 VAL H H 8.26 0.01 1 781 . 73 VAL HA H 4.12 0.01 1 782 . 73 VAL HB H 1.94 0.01 1 783 . 73 VAL HG1 H 0.63 0.01 1 784 . 73 VAL HG2 H 0.77 0.01 1 785 . 73 VAL C C 173.2 0.1 1 786 . 73 VAL CA C 60.5 0.1 1 787 . 73 VAL CB C 31.2 0.1 1 788 . 73 VAL CG1 C 21.6 0.1 1 789 . 73 VAL CG2 C 20.9 0.1 1 790 . 73 VAL N N 122.0 0.1 1 791 . 74 LYS H H 8.10 0.01 1 792 . 74 LYS HA H 4.17 0.01 1 793 . 74 LYS HB2 H 1.65 0.01 1 794 . 74 LYS HB3 H 1.65 0.01 1 795 . 74 LYS HG2 H 1.34 0.01 1 796 . 74 LYS HG3 H 1.40 0.01 1 797 . 74 LYS HD2 H 1.67 0.01 1 798 . 74 LYS HD3 H 1.67 0.01 1 799 . 74 LYS HE2 H 2.97 0.01 1 800 . 74 LYS HE3 H 2.97 0.01 1 801 . 74 LYS C C 178.3 0.1 1 802 . 74 LYS CA C 58.0 0.1 1 803 . 74 LYS CB C 31.2 0.1 1 804 . 74 LYS CG C 24.7 0.1 1 805 . 74 LYS CD C 29.2 0.1 1 806 . 74 LYS CE C 42.2 0.1 1 807 . 74 LYS N N 126.0 0.1 1 808 . 75 GLY H H 9.09 0.01 1 809 . 75 GLY HA2 H 3.66 0.01 1 810 . 75 GLY HA3 H 4.27 0.01 1 811 . 75 GLY C C 175.1 0.1 1 812 . 75 GLY CA C 45.0 0.1 1 813 . 75 GLY N N 113.2 0.1 1 814 . 76 THR H H 7.93 0.01 1 815 . 76 THR HA H 4.35 0.01 1 816 . 76 THR HB H 4.18 0.01 1 817 . 76 THR HG2 H 0.74 0.01 1 818 . 76 THR C C 173.3 0.1 1 819 . 76 THR CA C 61.2 0.1 1 820 . 76 THR CB C 68.3 0.1 1 821 . 76 THR CG2 C 18.9 0.1 1 822 . 76 THR N N 113.9 0.1 1 823 . 77 LYS H H 7.93 0.01 1 824 . 77 LYS HA H 4.50 0.01 1 825 . 77 LYS HB2 H 2.35 0.01 1 826 . 77 LYS HB3 H 2.13 0.01 1 827 . 77 LYS HG2 H 1.84 0.01 1 828 . 77 LYS HG3 H 1.84 0.01 1 829 . 77 LYS HD2 H 2.12 0.01 1 830 . 77 LYS HD3 H 2.12 0.01 1 831 . 77 LYS HE2 H 3.31 0.01 1 832 . 77 LYS HE3 H 3.31 0.01 1 833 . 77 LYS C C 176.1 0.1 1 834 . 77 LYS CA C 56.2 0.1 1 835 . 77 LYS CB C 33.4 0.1 1 836 . 77 LYS CG C 25.7 0.1 1 837 . 77 LYS CD C 29.7 0.1 1 838 . 77 LYS CE C 42.7 0.1 1 839 . 77 LYS N N 123.6 0.1 1 840 . 78 MET H H 7.78 0.01 1 841 . 78 MET HA H 3.14 0.01 1 842 . 78 MET HB2 H -2.51 0.01 1 843 . 78 MET HB3 H -0.06 0.01 1 844 . 78 MET HG2 H -1.94 0.01 1 845 . 78 MET HG3 H -3.76 0.01 1 846 . 78 MET HE H -3.36 0.01 1 847 . 78 MET C C 176.1 0.1 1 848 . 78 MET CA C 56.2 0.1 1 849 . 78 MET CB C 27.9 0.1 1 850 . 78 MET CG C 27.2 0.1 1 851 . 78 MET CE C 16.3 0.1 1 852 . 78 MET N N 124.0 0.1 1 853 . 79 ALA H H 8.14 0.01 1 854 . 79 ALA HA H 4.02 0.01 1 855 . 79 ALA HB H 1.37 0.01 1 856 . 79 ALA C C 174.1 0.1 1 857 . 79 ALA CA C 50.7 0.1 1 858 . 79 ALA CB C 17.1 0.1 1 859 . 79 ALA N N 134.5 0.1 1 860 . 80 PHE H H 6.14 0.01 1 861 . 80 PHE HA H 4.50 0.01 1 862 . 80 PHE HB2 H 2.11 0.01 1 863 . 80 PHE HB3 H 0.50 0.01 1 864 . 80 PHE HD1 H 6.73 0.01 1 865 . 80 PHE HD2 H 6.73 0.01 1 866 . 80 PHE HE1 H 7.37 0.01 1 867 . 80 PHE HE2 H 7.37 0.01 1 868 . 80 PHE HZ H 7.24 0.01 1 869 . 80 PHE C C 174.5 0.1 1 870 . 80 PHE CA C 56.2 0.1 1 871 . 80 PHE CB C 41.9 0.1 1 872 . 80 PHE CD1 C 131.1 0.1 9 873 . 80 PHE CD2 C 131.1 0.1 9 874 . 80 PHE CE1 C 131.3 0.1 9 875 . 80 PHE CE2 C 131.3 0.1 9 876 . 80 PHE CZ C 131.9 0.1 1 877 . 80 PHE N N 119.4 0.1 1 878 . 81 ALA H H 8.17 0.01 1 879 . 81 ALA HA H 3.60 0.01 1 880 . 81 ALA HB H 1.09 0.01 1 881 . 81 ALA C C 177.1 0.1 1 882 . 81 ALA CA C 54.5 0.1 1 883 . 81 ALA CB C 19.1 0.1 1 884 . 81 ALA N N 128.5 0.1 1 885 . 82 GLY H H 4.50 0.01 1 886 . 82 GLY HA2 H 2.86 0.01 1 887 . 82 GLY HA3 H 4.28 0.01 1 888 . 82 GLY C C 171.4 0.1 1 889 . 82 GLY CA C 42.7 0.1 1 890 . 82 GLY N N 100.1 0.1 1 891 . 83 LEU H H 8.26 0.01 1 892 . 83 LEU HA H 5.01 0.01 1 893 . 83 LEU HB2 H 1.65 0.01 1 894 . 83 LEU HB3 H 1.49 0.01 1 895 . 83 LEU HG H 1.78 0.01 1 896 . 83 LEU HD1 H 1.00 0.01 1 897 . 83 LEU HD2 H 1.23 0.01 1 898 . 83 LEU C C 173.9 0.1 1 899 . 83 LEU CA C 50.6 0.1 1 900 . 83 LEU CB C 44.1 0.1 1 901 . 83 LEU CG C 26.8 0.1 9 902 . 83 LEU CD1 C 27.6 0.1 1 903 . 83 LEU CD2 C 24.8 0.1 1 904 . 83 LEU N N 119.9 0.1 1 905 . 84 PRO HA H 4.30 0.01 1 906 . 84 PRO HB2 H 1.95 0.01 1 907 . 84 PRO HB3 H 2.34 0.01 1 908 . 84 PRO HG2 H 1.96 0.01 1 909 . 84 PRO HG3 H 1.96 0.01 1 910 . 84 PRO HD2 H 3.94 0.01 1 911 . 84 PRO HD3 H 3.58 0.01 1 912 . 84 PRO C C 177.9 0.1 1 913 . 84 PRO CA C 64.3 0.1 1 914 . 84 PRO CB C 32.7 0.1 1 915 . 84 PRO CG C 26.9 0.1 1 916 . 84 PRO CD C 51.2 0.1 1 917 . 85 LYS H H 8.61 0.01 1 918 . 85 LYS HA H 4.57 0.01 1 919 . 85 LYS HB2 H 1.94 0.01 1 920 . 85 LYS HB3 H 1.90 0.01 1 921 . 85 LYS HG2 H 1.45 0.01 1 922 . 85 LYS HG3 H 1.59 0.01 1 923 . 85 LYS HD2 H 1.75 0.01 1 924 . 85 LYS HD3 H 1.75 0.01 1 925 . 85 LYS HE2 H 3.03 0.01 1 926 . 85 LYS HE3 H 3.03 0.01 1 927 . 85 LYS C C 177.6 0.1 1 928 . 85 LYS CA C 56.0 0.1 1 929 . 85 LYS CB C 32.2 0.1 1 930 . 85 LYS CG C 24.9 0.1 1 931 . 85 LYS CD C 28.9 0.1 1 932 . 85 LYS CE C 42.2 0.1 1 933 . 85 LYS N N 119.1 0.1 1 934 . 86 ILE H H 8.90 0.01 1 935 . 86 ILE HA H 3.74 0.01 1 936 . 86 ILE HB H 1.89 0.01 1 937 . 86 ILE HG12 H 1.22 0.01 1 938 . 86 ILE HG13 H 1.63 0.01 1 939 . 86 ILE HG2 H 1.00 0.01 1 940 . 86 ILE HD1 H 0.90 0.01 1 941 . 86 ILE C C 176.7 0.1 1 942 . 86 ILE CA C 65.0 0.1 1 943 . 86 ILE CB C 37.9 0.1 1 944 . 86 ILE CG1 C 29.4 0.1 1 945 . 86 ILE CG2 C 16.4 0.1 1 946 . 86 ILE CD1 C 14.1 0.1 1 947 . 86 ILE N N 128.3 0.1 1 948 . 87 GLU H H 9.06 0.01 1 949 . 87 GLU HA H 4.15 0.01 1 950 . 87 GLU HB2 H 2.03 0.01 1 951 . 87 GLU HB3 H 2.03 0.01 1 952 . 87 GLU HG2 H 2.48 0.01 1 953 . 87 GLU HG3 H 2.48 0.01 1 954 . 87 GLU C C 178.2 0.1 1 955 . 87 GLU CA C 60.0 0.1 1 956 . 87 GLU CB C 28.7 0.1 1 957 . 87 GLU CG C 36.4 0.1 1 958 . 87 GLU N N 120.8 0.1 1 959 . 88 ASP H H 6.73 0.01 1 960 . 88 ASP HA H 4.53 0.01 1 961 . 88 ASP HB2 H 3.03 0.01 1 962 . 88 ASP HB3 H 2.72 0.01 1 963 . 88 ASP C C 178.5 0.1 1 964 . 88 ASP CA C 57.5 0.1 1 965 . 88 ASP CB C 40.4 0.1 1 966 . 88 ASP N N 116.7 0.1 1 967 . 89 ARG H H 7.45 0.01 1 968 . 89 ARG HA H 3.91 0.01 1 969 . 89 ARG HB2 H 2.35 0.01 1 970 . 89 ARG HB3 H 1.47 0.01 1 971 . 89 ARG HG2 H 1.21 0.01 1 972 . 89 ARG HG3 H 2.06 0.01 1 973 . 89 ARG HD2 H 3.25 0.01 1 974 . 89 ARG HD3 H 3.53 0.01 1 975 . 89 ARG HE H 7.38 0.01 1 976 . 89 ARG HH11 H 6.73 0.01 1 977 . 89 ARG HH12 H 6.73 0.01 1 978 . 89 ARG C C 177.5 0.1 1 979 . 89 ARG CA C 61.2 0.1 1 980 . 89 ARG CB C 31.7 0.1 1 981 . 89 ARG CG C 30.4 0.1 1 982 . 89 ARG CD C 44.0 0.1 1 983 . 89 ARG N N 117.4 0.1 1 984 . 89 ARG NE N 81.6 0.1 1 985 . 89 ARG NH1 N 71.6 0.1 1 986 . 90 ALA H H 8.89 0.01 1 987 . 90 ALA HA H 3.99 0.01 1 988 . 90 ALA HB H 1.48 0.01 1 989 . 90 ALA C C 181.2 0.1 1 990 . 90 ALA CA C 55.2 0.1 1 991 . 90 ALA CB C 18.4 0.1 1 992 . 90 ALA N N 119.9 0.1 1 993 . 91 ASN H H 8.70 0.01 1 994 . 91 ASN HA H 4.39 0.01 1 995 . 91 ASN HB2 H 2.90 0.01 1 996 . 91 ASN HB3 H 2.80 0.01 1 997 . 91 ASN HD21 H 7.41 0.01 1 998 . 91 ASN HD22 H 8.16 0.01 1 999 . 91 ASN C C 177.6 0.1 1 1000 . 91 ASN CA C 56.0 0.1 1 1001 . 91 ASN CB C 36.7 0.1 1 1002 . 91 ASN N N 118.1 0.1 1 1003 . 91 ASN ND2 N 114.8 0.1 1 1004 . 92 LEU H H 8.49 0.01 1 1005 . 92 LEU HA H 4.25 0.01 1 1006 . 92 LEU HB2 H 2.32 0.01 1 1007 . 92 LEU HB3 H 2.32 0.01 1 1008 . 92 LEU HG H 1.91 0.01 1 1009 . 92 LEU HD1 H 1.48 0.01 1 1010 . 92 LEU HD2 H 1.48 0.01 1 1011 . 92 LEU C C 178.3 0.1 1 1012 . 92 LEU CA C 58.5 0.1 1 1013 . 92 LEU CB C 41.4 0.1 1 1014 . 92 LEU CG C 27.9 0.1 1 1015 . 92 LEU CD1 C 27.9 0.1 2 1016 . 92 LEU CD2 C 24.4 0.1 2 1017 . 92 LEU N N 122.6 0.1 1 1018 . 93 ILE H H 8.68 0.01 1 1019 . 93 ILE HA H 3.56 0.01 1 1020 . 93 ILE HB H 1.98 0.01 1 1021 . 93 ILE HG12 H 1.01 0.01 1 1022 . 93 ILE HG13 H 1.96 0.01 1 1023 . 93 ILE HG2 H 1.00 0.01 1 1024 . 93 ILE HD1 H 1.00 0.01 1 1025 . 93 ILE C C 176.8 0.1 1 1026 . 93 ILE CA C 66.8 0.1 1 1027 . 93 ILE CB C 37.9 0.1 1 1028 . 93 ILE CG1 C 30.9 0.1 1 1029 . 93 ILE CG2 C 17.1 0.1 1 1030 . 93 ILE CD1 C 14.9 0.1 1 1031 . 93 ILE N N 120.7 0.1 1 1032 . 94 ALA H H 7.89 0.01 1 1033 . 94 ALA HA H 4.18 0.01 1 1034 . 94 ALA HB H 1.49 0.01 1 1035 . 94 ALA C C 180.4 0.1 1 1036 . 94 ALA CA C 55.0 0.1 1 1037 . 94 ALA CB C 17.9 0.1 1 1038 . 94 ALA N N 121.1 0.1 1 1039 . 95 TYR H H 8.15 0.01 1 1040 . 95 TYR HA H 4.32 0.01 1 1041 . 95 TYR HB2 H 3.72 0.01 1 1042 . 95 TYR HB3 H 3.30 0.01 1 1043 . 95 TYR HD1 H 6.88 0.01 1 1044 . 95 TYR HD2 H 6.88 0.01 1 1045 . 95 TYR HE1 H 6.27 0.01 1 1046 . 95 TYR HE2 H 6.27 0.01 1 1047 . 95 TYR C C 178.5 0.1 1 1048 . 95 TYR CA C 61.1 0.1 1 1049 . 95 TYR CB C 37.7 0.1 1 1050 . 95 TYR CD1 C 132.7 0.1 1 1051 . 95 TYR CD2 C 132.7 0.1 1 1052 . 95 TYR CE1 C 114.9 0.1 1 1053 . 95 TYR CE2 C 114.9 0.1 1 1054 . 95 TYR N N 118.9 0.1 1 1055 . 96 LEU H H 8.90 0.01 1 1056 . 96 LEU HA H 3.55 0.01 1 1057 . 96 LEU HB2 H 1.97 0.01 1 1058 . 96 LEU HB3 H 1.97 0.01 1 1059 . 96 LEU HG H 1.24 0.01 1 1060 . 96 LEU HD1 H 0.97 0.01 1 1061 . 96 LEU HD2 H 0.56 0.01 1 1062 . 96 LEU C C 180.1 0.1 1 1063 . 96 LEU CA C 57.7 0.1 1 1064 . 96 LEU CB C 41.4 0.1 1 1065 . 96 LEU CG C 21.6 0.1 1 1066 . 96 LEU CD1 C 25.2 0.1 1 1067 . 96 LEU CD2 C 22.1 0.1 1 1068 . 96 LEU N N 119.7 0.1 1 1069 . 97 GLU H H 8.60 0.01 1 1070 . 97 GLU HA H 3.91 0.01 1 1071 . 97 GLU HB2 H 2.34 0.01 1 1072 . 97 GLU HB3 H 2.10 0.01 1 1073 . 97 GLU HG2 H 2.55 0.01 1 1074 . 97 GLU HG3 H 2.81 0.01 1 1075 . 97 GLU C C 177.3 0.1 1 1076 . 97 GLU CA C 59.7 0.1 1 1077 . 97 GLU CB C 29.2 0.1 1 1078 . 97 GLU CG C 36.4 0.1 1 1079 . 97 GLU N N 120.0 0.1 1 1080 . 98 GLY H H 7.32 0.01 1 1081 . 98 GLY HA2 H 4.23 0.01 1 1082 . 98 GLY HA3 H 3.83 0.01 1 1083 . 98 GLY C C 173.7 0.1 1 1084 . 98 GLY CA C 45.0 0.1 1 1085 . 98 GLY N N 103.4 0.1 1 1086 . 99 GLN H H 7.38 0.01 1 1087 . 99 GLN HA H 4.33 0.01 1 1088 . 99 GLN HB2 H 1.88 0.01 1 1089 . 99 GLN HB3 H 1.84 0.01 1 1090 . 99 GLN HG2 H 1.97 0.01 1 1091 . 99 GLN HG3 H 1.46 0.01 1 1092 . 99 GLN HE21 H 6.46 0.01 1 1093 . 99 GLN HE22 H 6.66 0.01 1 1094 . 99 GLN C C 173.6 0.1 1 1095 . 99 GLN CA C 53.2 0.1 1 1096 . 99 GLN CB C 27.2 0.1 1 1097 . 99 GLN CG C 31.7 0.1 1 1098 . 99 GLN CD C 178.6 0.1 1 1099 . 99 GLN N N 120.7 0.1 1 1100 . 99 GLN NE2 N 114.0 0.1 1 1101 . 100 GLN H H 7.90 0.01 1 1102 . 100 GLN HA H 4.07 0.01 1 1103 . 100 GLN HB2 H 1.88 0.01 1 1104 . 100 GLN HB3 H 2.09 0.01 1 1105 . 100 GLN HG2 H 2.26 0.01 1 1106 . 100 GLN HG3 H 2.26 0.01 1 1107 . 100 GLN HE21 H 6.82 0.01 1 1108 . 100 GLN HE22 H 7.42 0.01 1 1109 . 100 GLN C C 180.5 0.1 1 1110 . 100 GLN CA C 57.7 0.1 1 1111 . 100 GLN CB C 30.5 0.1 1 1112 . 100 GLN CG C 33.7 0.1 1 1113 . 100 GLN CD C 180.8 0.1 1 1114 . 100 GLN N N 125.7 0.1 1 1115 . 100 GLN NE2 N 112.1 0.1 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details ; The ambiguity code for geminal methylene and methyl protons has been set to 1 for stereospecific assignments and to 2 for non-stereospecific assignments. The ambiguity code 9 denotes tentative assignments. ; loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $cond_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'heme 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 . 1 HEM CHA C 97.0 0.1 1 2 . 1 HEM HHA H 9.53 0.01 1 3 . 1 HEM CHB C 99.4 0.1 1 4 . 1 HEM HHB H 9.04 0.01 1 5 . 1 HEM CHC C 98.9 0.1 1 6 . 1 HEM HHC H 8.96 0.01 1 7 . 1 HEM CHD C 100.2 0.1 1 8 . 1 HEM HHD H 9.73 0.01 1 9 . 1 HEM CAA C 24.6 0.1 1 10 . 1 HEM HAA1 H 4.32 0.01 1 11 . 1 HEM HAA2 H 3.97 0.01 1 12 . 1 HEM CBA C 24.7 0.1 1 13 . 1 HEM HBA1 H 2.83 0.01 1 14 . 1 HEM HBA2 H 2.67 0.01 1 15 . 1 HEM CAB C 34.9 0.1 1 16 . 1 HEM HAB H 4.77 0.01 1 17 . 1 HEM CAC C 38.6 0.1 1 18 . 1 HEM HAC H 6.40 0.01 1 19 . 1 HEM CAD C 25.5 0.1 1 20 . 1 HEM HAD1 H 4.48 0.01 1 21 . 1 HEM HAD2 H 4.26 0.01 1 22 . 1 HEM CBD C 25.8 0.1 1 23 . 1 HEM HBD1 H 3.26 0.01 2 24 . 1 HEM HBD2 H 2.61 0.01 2 25 . 1 HEM CMA C 12.4 0.1 1 26 . 1 HEM CMB C 16.1 0.1 1 27 . 1 HEM CBB C 24.9 0.1 1 28 . 1 HEM CMC C 15.0 0.1 1 29 . 1 HEM CBC C 23.0 0.1 1 30 . 1 HEM CMD C 14.6 0.1 1 31 . 1 HEM HMA H 2.10 0.01 1 32 . 1 HEM HMB H 3.41 0.01 1 33 . 1 HEM HBB H 1.63 0.01 1 34 . 1 HEM HMC H 3.85 0.01 1 35 . 1 HEM HBC H 2.53 0.01 1 36 . 1 HEM HMD H 3.57 0.01 1 stop_ save_