data_4808 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N chemical shifts of bovine ferrous cytochrome b5 in complex with horse heart ferrous cytochrome c ; _BMRB_accession_number 4808 _BMRB_flat_file_name bmr4808.str _Entry_type original _Submission_date 2000-08-14 _Accession_date 2000-08-14 _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 Hom Kellie . . 2 Ma Qi-Feng . . 3 Wolfe Gary . . 4 Zhang Hong . . 5 Storch Elizabeth M . 6 Daggett Valerie . . 7 Basus Vladimir J . 8 Waskell Lucy . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 402 "13C chemical shifts" 212 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-11-15 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4803 'cyt b5 red' 4804 'cyt b5 N17D red' 4806 'cyt b5 oxid' 4807 'cyt b5 N17D oxid' 4805 'cyt b5 N17D oxid - cyt c oxid complex' 4809 'cyt b5 N17D red - cyt c red complex' 4810 'cyt b5 oxid - cyt c oxid complex' stop_ _Original_release_date 2000-11-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Studies of the Association of Cytochrome b5 with Cytochrome c' _Citation_status 'in press' _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 Hom Kellie . . 2 Ma Qi-Feng . . 3 Wolfe Gary . . 4 Zhang Hong . . 5 Storch Elizabeth M . 6 Daggett Valerie . . 7 Basus Vladimir J . 8 Waskell Lucy . . stop_ _Journal_abbreviation Biochemistry _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'bovine cytochrome b5' 'heteronuclear NMR' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Day, M. (1990) Striker, NMR Processing Program, unpublished, Copyright University of California, San Francisco ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _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 . _Page_last . _Year . _Details . save_ save_ref_2 _Saveframe_category citation _Citation_full ; Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Peifer, J. and Bax, A. (1995) J. Biomol. NMR 6, 277-293 ; _Citation_title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8520220 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Delaglio F. . . 2 Grzesiek S. . . 3 Vuister 'G. W.' W. . 4 Zhu G. . . 5 Pfeifer J. . . 6 Bax A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _Journal_issue 3 _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 277 _Page_last 293 _Year 1995 _Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; save_ save_ref_3 _Saveframe_category citation _Citation_full ; Goddard, T. and James, T.L. (1997) Sparky, NMR Display and Analysis Program, Version 3.3.2 Copyright University of California, San Francisco ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _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 . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_cytb5-cytc _Saveframe_category molecular_system _Mol_system_name 'ferrous cytochrome b5 complexed with ferrous cytochrome c' _Abbreviation_common cytb5-cytc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cytb5 $cytb5 cytc $cytc heme $HEM 'heme c' $HEC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cytb5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'ferrous cytochrome b5' _Abbreviation_common cytb5 _Molecular_mass 9966 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; AVKYYTLEEIQKHNDSKSTW LILHYKVYDLTKFLEEHPGG EEVLREQAGGDATENFEDVG HSTDARELSKTFIIGELHPD DR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 3 ALA 2 4 VAL 3 5 LYS 4 6 TYR 5 7 TYR 6 8 THR 7 9 LEU 8 10 GLU 9 11 GLU 10 12 ILE 11 13 GLN 12 14 LYS 13 15 HIS 14 16 ASN 15 17 ASP 16 18 SER 17 19 LYS 18 20 SER 19 21 THR 20 22 TRP 21 23 LEU 22 24 ILE 23 25 LEU 24 26 HIS 25 27 TYR 26 28 LYS 27 29 VAL 28 30 TYR 29 31 ASP 30 32 LEU 31 33 THR 32 34 LYS 33 35 PHE 34 36 LEU 35 37 GLU 36 38 GLU 37 39 HIS 38 40 PRO 39 41 GLY 40 42 GLY 41 43 GLU 42 44 GLU 43 45 VAL 44 46 LEU 45 47 ARG 46 48 GLU 47 49 GLN 48 50 ALA 49 51 GLY 50 52 GLY 51 53 ASP 52 54 ALA 53 55 THR 54 56 GLU 55 57 ASN 56 58 PHE 57 59 GLU 58 60 ASP 59 61 VAL 60 62 GLY 61 63 HIS 62 64 SER 63 65 THR 64 66 ASP 65 67 ALA 66 68 ARG 67 69 GLU 68 70 LEU 69 71 SER 70 72 LYS 71 73 THR 72 74 PHE 73 75 ILE 74 76 ILE 75 77 GLY 76 78 GLU 77 79 LEU 78 80 HIS 79 81 PRO 80 82 ASP 81 83 ASP 82 84 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 1058 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 1107 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 1108 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 1109 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 1110 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 1111 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 1112 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 1113 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 1114 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 1116 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 1170 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 1171 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 1404 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 16759 cytochrome_c 100.00 104 100.00 100.00 2.96e-68 BMRB 17120 cytc 100.00 105 99.04 100.00 4.68e-68 BMRB 17215 Cc 100.00 105 99.04 100.00 4.68e-68 BMRB 17340 cytc 100.00 104 100.00 100.00 2.96e-68 BMRB 1736 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 1783 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 17847 hCc 100.00 104 100.00 100.00 2.96e-68 BMRB 17848 hCc 100.00 104 100.00 100.00 2.96e-68 BMRB 1785 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 1787 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 1789 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 216 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 220 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 224 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 2366 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 2367 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 2368 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 243 "cytochrome c" 100.00 104 100.00 100.00 2.96e-68 BMRB 244 "cytochrome c" 100.00 104 100.00 100.00 2.96e-68 BMRB 274 "cytochrome c" 100.00 104 100.00 100.00 2.96e-68 BMRB 285 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 286 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 316 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 317 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 336 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 4189 hh_cytc 100.00 104 100.00 100.00 2.96e-68 BMRB 436 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 437 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 438 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 439 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 4805 cytc 100.00 104 100.00 100.00 2.96e-68 BMRB 4809 cytc 100.00 104 100.00 100.00 2.96e-68 BMRB 4810 cytc 100.00 104 100.00 100.00 2.96e-68 BMRB 499 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 5026 cytochrome 100.00 104 100.00 100.00 2.96e-68 BMRB 5372 cyt_c 100.00 104 100.00 100.00 2.96e-68 BMRB 543 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 544 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 545 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 546 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 5660 cyt_c 100.00 104 100.00 100.00 2.96e-68 BMRB 5827 cyt_c 100.00 104 98.08 100.00 1.73e-66 BMRB 5828 cyt_c 100.00 104 98.08 100.00 1.73e-66 BMRB 5829 cyt_c 100.00 104 100.00 100.00 2.96e-68 BMRB 5830 cyt_c 100.00 104 100.00 100.00 2.96e-68 BMRB 630 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 645 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 649 cytochrome_c 67.31 72 97.14 97.14 1.69e-40 BMRB 665 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 672 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 673 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 944 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 946 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 947 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 BMRB 948 cytochrome_c 99.04 104 98.06 98.06 6.47e-65 PDB 1AKK "Solution Structure Of Oxidized Horse Heart Cytochrome C, Nmr, Minimized Average Structure" 100.00 104 100.00 100.00 2.96e-68 PDB 1CRC "Cytochrome C At Low Ionic Strength" 100.00 105 100.00 100.00 3.06e-68 PDB 1FI7 "Solution Structure Of The Imidazole Complex Of Cytochrome C" 100.00 104 100.00 100.00 2.96e-68 PDB 1FI9 "Solution Structure Of The Imidazole Complex Of Cytochrome C" 100.00 104 100.00 100.00 2.96e-68 PDB 1GIW "Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, Minimized Average Structure" 99.04 104 100.00 100.00 1.49e-67 PDB 1HRC "High-Resolution Three-Dimensional Structure Of Horse Heart Cytochrome C" 100.00 105 100.00 100.00 3.06e-68 PDB 1I5T "Solution Structure Of Cyanoferricytochrome C" 100.00 104 100.00 100.00 2.96e-68 PDB 1LC1 "Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr Minimized Average Structure" 100.00 104 100.00 100.00 2.96e-68 PDB 1LC2 "Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr 30 Structures" 100.00 104 100.00 100.00 2.96e-68 PDB 1M60 "Solution Structure Of Zinc-Substituted Cytochrome C" 100.00 104 100.00 100.00 2.96e-68 PDB 1OCD "Cytochrome C (Oxidized) From Equus Caballus, Nmr, Minimized Average Structure" 100.00 104 100.00 100.00 2.96e-68 PDB 1U75 "Electron Transfer Complex Between Horse Heart Cytochrome C And Zinc- Porphyrin Substituted Cytochrome C Peroxidase" 100.00 104 100.00 100.00 2.96e-68 PDB 1WEJ "Igg1 Fab Fragment (Of E8 Antibody) Complexed With Horse Cytochrome C At 1.8 A Resolution" 100.00 105 100.00 100.00 3.06e-68 PDB 2B4Z "Crystal Structure Of Cytochrome C From Bovine Heart At 1.5 A Resolution." 100.00 104 97.12 98.08 5.75e-66 PDB 2FRC "Cytochrome C (Reduced) From Equus Caballus, Nmr, Minimized Average Structure" 100.00 104 100.00 100.00 2.96e-68 PDB 2GIW "Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, 40 Structures" 100.00 104 100.00 100.00 2.96e-68 PDB 2PCB "Crystal Structure Of A Complex Between Electron Transfer Partners, Cytochrome C Peroxidase And Cytochrome C" 100.00 104 100.00 100.00 2.96e-68 PDB 2YBB "Fitted Model For Bovine Mitochondrial Supercomplex I1iii2iv1 By Single Particle Cryo-Em (Emd-1876)" 100.00 104 97.12 98.08 5.75e-66 PDB 3J2T "An Improved Model Of The Human Apoptosome" 100.00 104 97.12 98.08 5.75e-66 PDB 3NBS "Crystal Structure Of Dimeric Cytochrome C From Horse Heart" 100.00 104 100.00 100.00 2.96e-68 PDB 3NBT "Crystal Structure Of Trimeric Cytochrome C From Horse Heart" 100.00 104 100.00 100.00 2.96e-68 PDB 3O1Y "Electron Transfer Complexes: Experimental Mapping Of The Redox- Dependent Cytochrome C Electrostatic Surface" 100.00 105 100.00 100.00 3.06e-68 PDB 3O20 "Electron Transfer Complexes:experimental Mapping Of The Redox- Dependent Cytochrome C Electrostatic Surface" 100.00 105 100.00 100.00 3.06e-68 PDB 3WC8 "Dimeric Horse Cytochrome C Obtained By Refolding With Desalting Method" 100.00 104 100.00 100.00 2.96e-68 PDB 3WUI "Dimeric Horse Cytochrome C Formed By Refolding From Molten Globule State" 100.00 104 100.00 100.00 2.96e-68 PDB 4NFG "K13r Mutant Of Horse Cytochrome C And Yeast Cytochrome C Peroxidase Complex" 100.00 104 97.12 100.00 2.74e-66 PDB 4RSZ "The X-ray Structure Of The Primary Adduct Formed In The Reaction Between Cisplatin And Cytochrome C" 100.00 104 100.00 100.00 2.96e-68 GB AAB33495 "apocytochrome c [horses, heart, Peptide, 104 aa]" 100.00 104 98.08 98.08 3.09e-66 GB AAI05398 "Cytochrome c, somatic [Bos taurus]" 100.00 105 97.12 98.08 4.72e-66 GB AAX77008 "cytochrome c-like protein [Sus scrofa]" 100.00 105 97.12 98.08 4.72e-66 GB ABA06541 "mitochondrial cytochrome c [Bubalus bubalis]" 100.00 104 97.12 98.08 5.75e-66 GB AEB61027 "cytochrome c-like protein, partial [Equus caballus]" 100.00 127 100.00 100.00 8.74e-69 PRF 610169A "cytochrome c" 100.00 104 100.00 100.00 2.96e-68 PRF 711086A "cytochrome c" 100.00 104 97.12 100.00 1.68e-67 REF NP_001039526 "cytochrome c [Bos taurus]" 100.00 105 97.12 98.08 4.72e-66 REF NP_001123442 "cytochrome c [Sus scrofa]" 100.00 105 97.12 98.08 4.72e-66 REF NP_001157486 "cytochrome c [Equus caballus]" 100.00 105 99.04 100.00 4.68e-68 REF XP_004007999 "PREDICTED: cytochrome c-like [Ovis aries]" 100.00 105 97.12 98.08 4.72e-66 REF XP_004418964 "PREDICTED: cytochrome c-like [Ceratotherium simum simum]" 100.00 105 98.08 99.04 1.77e-67 SP P00004 "RecName: Full=Cytochrome c [Equus caballus]" 100.00 105 100.00 100.00 2.35e-68 SP P62894 "RecName: Full=Cytochrome c [Bos taurus]" 100.00 105 97.12 98.08 4.72e-66 SP P62895 "RecName: Full=Cytochrome c [Sus scrofa]" 100.00 105 97.12 98.08 4.72e-66 SP P62896 "RecName: Full=Cytochrome c [Ovis aries]" 100.00 105 97.12 98.08 4.72e-66 SP P68096 "RecName: Full=Cytochrome c [Equus burchellii]" 100.00 105 99.04 100.00 4.68e-68 TPG DAA30512 "TPA: cytochrome c [Bos taurus]" 100.00 105 97.12 98.08 4.72e-66 stop_ save_ save_cytc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cytochrome c' _Abbreviation_common cytc _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . _Residue_count 104 _Mol_residue_sequence ; GDVEKGKKIFVQKCAQCHTV EKGGKHKTGPNLHGLFGRKT GQAPGFTYTDANKNKGITWK EETLMEYLENPKKYIPGTKM IFAGIKKKTEREDLIAYLKK ATNE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ASP 3 VAL 4 GLU 5 LYS 6 GLY 7 LYS 8 LYS 9 ILE 10 PHE 11 VAL 12 GLN 13 LYS 14 CYS 15 ALA 16 GLN 17 CYS 18 HIS 19 THR 20 VAL 21 GLU 22 LYS 23 GLY 24 GLY 25 LYS 26 HIS 27 LYS 28 THR 29 GLY 30 PRO 31 ASN 32 LEU 33 HIS 34 GLY 35 LEU 36 PHE 37 GLY 38 ARG 39 LYS 40 THR 41 GLY 42 GLN 43 ALA 44 PRO 45 GLY 46 PHE 47 THR 48 TYR 49 THR 50 ASP 51 ALA 52 ASN 53 LYS 54 ASN 55 LYS 56 GLY 57 ILE 58 THR 59 TRP 60 LYS 61 GLU 62 GLU 63 THR 64 LEU 65 MET 66 GLU 67 TYR 68 LEU 69 GLU 70 ASN 71 PRO 72 LYS 73 LYS 74 TYR 75 ILE 76 PRO 77 GLY 78 THR 79 LYS 80 MET 81 ILE 82 PHE 83 ALA 84 GLY 85 ILE 86 LYS 87 LYS 88 LYS 89 THR 90 GLU 91 ARG 92 GLU 93 ASP 94 LEU 95 ILE 96 ALA 97 TYR 98 LEU 99 LYS 100 LYS 101 ALA 102 THR 103 ASN 104 GLU stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT P68097 'Cytochrome c' 100.00 105 99.04 100.00 1.64e-53 SWISS-PROT P68096 'Cytochrome c' 100.00 105 99.04 100.00 1.64e-53 SWISS-PROT P00004 'Cytochrome c' 100.00 105 100.00 100.00 9.71e-54 REF XP_001498872 'PREDICTED: similar to Cytochrome c, somatic [Equus caballus]' 100.00 105 99.04 100.00 1.64e-53 PRF 610169A 'cytochrome c' 100.00 104 100.00 100.00 1.19e-53 GenBank AAB33495 'apocytochrome c [horses, heart, Peptide, 104 aa]' 100.00 104 98.08 98.08 4.15e-52 PDB 2PCB 'Crystal Structure Of A Complex Between Electron Transfer Partners, Cytochrome C Peroxidase And Cytochrome C' 100.00 104 100.00 100.00 1.19e-53 PDB 2GIW 'Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, 40 Structures' 100.00 104 100.00 100.00 1.19e-53 PDB 2FRC 'Cytochrome C (Reduced) From Equus Caballus, Nmr, Minimized Average Structure' 100.00 104 100.00 100.00 1.19e-53 PDB 1WEJ 'Igg1 Fab Fragment (Of E8 Antibody) Complexed With Horse Cytochrome C At 1.8 A Resolution' 100.00 104 100.00 100.00 1.19e-53 PDB 1U75 'Electron Transfer Complex Between Horse Heart Cytochrome C And Zinc-Porphyrin Substituted Cytochrome C Peroxidase' 100.00 104 100.00 100.00 1.19e-53 PDB 1OCD 'Cytochrome C (Oxidized) From Equus Caballus, Nmr, Minimized Average Structure' 100.00 104 100.00 100.00 1.19e-53 PDB 1M60 'Solution Structure Of Zinc-Substituted Cytochrome C' 100.00 104 100.00 100.00 1.19e-53 PDB 1LC2 'Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr 30 Structures' 100.00 104 100.00 100.00 1.19e-53 PDB 1LC1 'Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr Minimized Average Structure' 100.00 104 100.00 100.00 1.19e-53 PDB 1I5T 'Solution Structure Of Cyanoferricytochrome C' 100.00 104 100.00 100.00 1.19e-53 PDB 1HRC 'High-Resolution Three-Dimensional Structure Of Horse Heart Cytochrome C' 100.00 104 100.00 100.00 1.19e-53 PDB 1GIW 'Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, Minimized Average Structure' 99.04 104 100.00 100.00 4.08e-53 PDB 1FI9 'Solution Structure Of The Imidazole Complex Of Cytochrome C' 100.00 104 100.00 100.00 1.19e-53 PDB 1FI7 'Solution Structure Of The Imidazole Complex Of Cytochrome C' 100.00 104 100.00 100.00 1.19e-53 PDB 1CRC 'Cytochrome C At Low Ionic Strength' 100.00 104 100.00 100.00 1.19e-53 PDB 1AKK 'Solution Structure Of Oxidized Horse Heart Cytochrome C, Nmr, Minimized Average Structure' 100.00 104 100.00 100.00 1.19e-53 BMRB 948 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 947 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 946 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 944 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 673 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 672 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 665 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 645 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 630 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 5830 'Horse cytochrome c' 100.00 104 100.00 100.00 1.19e-53 BMRB 5829 'Horse cytochrome c' 100.00 104 100.00 100.00 1.19e-53 BMRB 5828 'Horse cytochrome c' 100.00 104 98.08 100.00 2.67e-52 BMRB 5827 'Horse cytochrome c' 100.00 104 98.08 100.00 2.67e-52 BMRB 5660 'oxidized cytochrome c' 100.00 104 100.00 100.00 1.19e-53 BMRB 546 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 545 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 544 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 543 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 5372 'cytochrome c' 100.00 104 100.00 100.00 1.19e-53 BMRB 5026 'cytochrome C' 100.00 104 100.00 100.00 1.19e-53 BMRB 499 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 4810 'ferric cytochrome c' 100.00 104 100.00 100.00 1.19e-53 BMRB 4809 'cytochrome c' 100.00 104 100.00 100.00 1.19e-53 BMRB 4805 'cytochrome c' 100.00 104 100.00 100.00 1.19e-53 BMRB 439 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 438 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 437 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 436 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 4189 'cytochrome c' 100.00 104 100.00 100.00 1.19e-53 BMRB 336 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 317 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 316 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 286 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 285 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 274 'cytochrome c' 100.00 104 100.00 100.00 1.19e-53 BMRB 244 'cytochrome c' 100.00 104 100.00 100.00 1.19e-53 BMRB 243 'cytochrome c' 100.00 104 100.00 100.00 1.19e-53 BMRB 2368 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 2367 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 2366 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 224 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 220 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 216 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1789 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1787 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1785 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1783 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1736 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1404 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1171 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1170 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1116 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1114 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1113 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1112 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1111 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1110 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1109 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1108 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1107 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 BMRB 1058 'cytochrome c' 99.04 104 98.06 98.06 4.26e-51 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 Wed Jul 20 13:45:53 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_ save_HEC _Saveframe_category ligand _Mol_type non-polymer _Name_common "HEC (HEME C)" _BMRB_code . _PDB_code HEC _Molecular_mass 618.503 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 20 14:17:51 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? NA NA N . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? NB NB N . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? NC NC N . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? ND ND N . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? HHA HHA H . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? H2A H2A H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HAB HAB H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBB3 HBB3 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HAC HAC H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBC3 HBC3 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? H2D H2D H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? SING NB C1B ? ? SING NB C4B ? ? DOUB C1B C2B ? ? SING C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? DOUB C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? SING CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? DOUB C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? SING CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING CBC HBC3 ? ? SING ND C1D ? ? SING ND C4D ? ? DOUB C1D C2D ? ? SING C2D C3D ? ? SING C2D CMD ? ? DOUB C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cytb5 bovine 9913 Eukaryota Metazoa Bos taurus $cytc 'horse heart' 9796 Eukaryota Metazoa Equus caballus 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 _Vendor_name $cytb5 'recombinant technology' E.coli . . BL21(DE3) pUC19 Novagen $HEM vendor . . . . . Sigma $cytc vendor . . . . . Sigma 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 $cytb5 0.3 mM '[U-90% 13C; U-90% 15N]' $HEM . mM . $cytc . mM . stop_ save_ ############################ # Computer software used # ############################ save_Striker _Saveframe_category software _Name Striker _Version . loop_ _Task 'FID transformation' stop_ _Details 'In-house developed software for NMR data processing' _Citation_label $ref_1 save_ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version . loop_ _Task 'FID transformation' stop_ _Details . _Citation_label $ref_2 save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.3.2 loop_ _Task 'Spectral analysis' stop_ _Details 'In-house developed software for spectral analysis' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity plus' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-1H_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HSQC' _Sample_label $sample_1 save_ save_13C-1H_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H HSQC' _Sample_label $sample_1 save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_2D_version_of_ct-HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D version of ct-HCACO' _Sample_label $sample_1 save_ save_2D_version_of_HNCOCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D version of HNCOCA' _Sample_label $sample_1 save_ save_mq-HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name mq-HNCO _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.5 0.2 n/a temperature 298 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 . . . . 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 . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name cytb5 _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 ALA HA H 4.04 . 1 2 . 1 ALA HB H 1.44 . 1 3 . 1 ALA CA C 51.7 . 1 4 . 1 ALA CB C 19.55 . 1 5 . 2 VAL H H 8.21 . 1 6 . 2 VAL HA H 3.86 . 1 7 . 2 VAL HB H 1.62 . 1 8 . 2 VAL HG1 H 0.70 . 2 9 . 2 VAL HG2 H 0.37 . 2 10 . 2 VAL CA C 61.80 . 1 11 . 2 VAL CB C 33.1 . 1 12 . 2 VAL CG1 C 21.1 . 2 13 . 2 VAL CG2 C 20.5 . 2 14 . 2 VAL N N 121.3 . 1 15 . 3 LYS H H 8.20 . 1 16 . 3 LYS HA H 4.11 . 1 17 . 3 LYS HB2 H 1.65 . 1 18 . 3 LYS HB3 H 1.65 . 1 19 . 3 LYS HG2 H 1.20 . 2 20 . 3 LYS HG3 H 1.06 . 2 21 . 3 LYS HD2 H 1.64 . 1 22 . 3 LYS HD3 H 1.64 . 1 23 . 3 LYS HE2 H 2.94 . 2 24 . 3 LYS HE3 H 2.82 . 2 25 . 3 LYS CA C 54.97 . 1 26 . 3 LYS CB C 33.0 . 1 27 . 3 LYS CG C 24.6 . 1 28 . 3 LYS CD C 28.8 . 1 29 . 3 LYS CE C 42.2 . 1 30 . 3 LYS N N 127.33 . 1 31 . 4 TYR H H 8.24 . 1 32 . 4 TYR HA H 5.75 . 1 33 . 4 TYR HB2 H 2.88 . 1 34 . 4 TYR HB3 H 2.88 . 1 35 . 4 TYR HD1 H 6.89 . 3 36 . 4 TYR CA C 55.32 . 1 37 . 4 TYR CD1 C 130.21 . 1 38 . 4 TYR N N 122.57 . 1 39 . 5 TYR H H 8.84 . 1 40 . 5 TYR HA H 5.21 . 1 41 . 5 TYR HB2 H 3.25 . 2 42 . 5 TYR HB3 H 2.56 . 2 43 . 5 TYR CA C 56.73 . 1 44 . 5 TYR N N 118.62 . 1 45 . 6 THR H H 9.25 . 1 46 . 6 THR HA H 4.66 . 1 47 . 6 THR HB H 4.92 . 1 48 . 6 THR HG2 H 1.26 . 1 49 . 6 THR CA C 60.46 . 1 50 . 6 THR CB C 70.3 . 1 51 . 6 THR N N 116.0 . 1 52 . 7 LEU H H 9.64 . 1 53 . 7 LEU HA H 4.12 . 1 54 . 7 LEU HB2 H 1.81 . 2 55 . 7 LEU HB3 H 1.65 . 2 56 . 7 LEU HG H 1.77 . 1 57 . 7 LEU HD1 H 1.12 . 2 58 . 7 LEU HD2 H 1.07 . 2 59 . 7 LEU CA C 58.30 . 1 60 . 7 LEU CB C 41.8 . 1 61 . 7 LEU N N 124.28 . 1 62 . 8 GLU H H 8.54 . 1 63 . 8 GLU HA H 4.00 . 1 64 . 8 GLU HB2 H 2.08 . 2 65 . 8 GLU HB3 H 2.00 . 2 66 . 8 GLU HG2 H 2.35 . 2 67 . 8 GLU HG3 H 2.21 . 2 68 . 8 GLU CA C 59.33 . 1 69 . 8 GLU CB C 29.8 . 1 70 . 8 GLU CG C 36.26 . 1 71 . 8 GLU N N 117.34 . 1 72 . 9 GLU H H 7.77 . 1 73 . 9 GLU HA H 4.14 . 1 74 . 9 GLU HB2 H 2.48 . 2 75 . 9 GLU HB3 H 2.36 . 2 76 . 9 GLU HG2 H 2.77 . 1 77 . 9 GLU HG3 H 2.77 . 1 78 . 9 GLU CA C 58.94 . 1 79 . 9 GLU CB C 30.06 . 1 80 . 9 GLU CG C 36.45 . 1 81 . 9 GLU N N 118.50 . 1 82 . 10 ILE H H 8.65 . 1 83 . 10 ILE HA H 3.76 . 1 84 . 10 ILE HB H 2.04 . 1 85 . 10 ILE HG2 H 0.98 . 1 86 . 10 ILE CA C 65.69 . 1 87 . 10 ILE CB C 39.4 . 1 88 . 10 ILE N N 121.83 . 1 89 . 11 GLN H H 8.40 . 1 90 . 11 GLN HA H 4.48 . 1 91 . 11 GLN HB2 H 2.24 . 2 92 . 11 GLN HB3 H 2.07 . 2 93 . 11 GLN HG2 H 2.70 . 1 94 . 11 GLN HG3 H 2.70 . 1 95 . 11 GLN CA C 57.93 . 1 96 . 11 GLN CB C 28.8 . 1 97 . 11 GLN CG C 34.62 . 1 98 . 11 GLN N N 115.75 . 1 99 . 12 LYS H H 7.30 . 1 100 . 12 LYS HA H 4.04 . 1 101 . 12 LYS HB2 H 1.62 . 2 102 . 12 LYS HB3 H 1.45 . 2 103 . 12 LYS HG2 H 1.36 . 1 104 . 12 LYS HG3 H 1.36 . 1 105 . 12 LYS HD2 H 1.81 . 2 106 . 12 LYS HD3 H 1.75 . 2 107 . 12 LYS HE2 H 2.95 . 1 108 . 12 LYS HE3 H 2.95 . 1 109 . 12 LYS CA C 57.00 . 1 110 . 12 LYS CB C 32.8 . 1 111 . 12 LYS CG C 25.0 . 1 112 . 12 LYS CD C 32.5 . 1 113 . 12 LYS CE C 42.1 . 1 114 . 12 LYS N N 114.81 . 1 115 . 13 HIS H H 7.96 . 1 116 . 13 HIS HD2 H 6.98 . 1 117 . 13 HIS HE1 H 7.94 . 1 118 . 13 HIS CA C 53.60 . 1 119 . 13 HIS CD2 C 118.49 . 1 120 . 13 HIS CE1 C 132.21 . 1 121 . 13 HIS N N 121.20 . 1 122 . 14 ASN H H 7.40 . 1 123 . 14 ASN HA H 4.84 . 1 124 . 14 ASN HB2 H 3.05 . 2 125 . 14 ASN HB3 H 2.37 . 2 126 . 14 ASN CA C 51.14 . 1 127 . 14 ASN N N 117.87 . 1 128 . 15 ASP H H 8.23 . 1 129 . 15 ASP HA H 4.99 . 1 130 . 15 ASP HB2 H 3.10 . 2 131 . 15 ASP HB3 H 2.75 . 2 132 . 15 ASP CA C 52.70 . 1 133 . 15 ASP N N 121.34 . 1 134 . 16 SER HB2 H 3.98 . 2 135 . 16 SER HB3 H 3.91 . 2 136 . 16 SER CA C 61.14 . 1 137 . 16 SER CB C 62.9 . 1 138 . 17 LYS H H 7.88 . 1 139 . 17 LYS HA H 4.18 . 1 140 . 17 LYS HB2 H 1.87 . 1 141 . 17 LYS HB3 H 1.87 . 1 142 . 17 LYS HG2 H 1.76 . 1 143 . 17 LYS HG3 H 1.76 . 1 144 . 17 LYS CA C 57.03 . 1 145 . 17 LYS N N 119.14 . 1 146 . 18 SER H H 7.27 . 1 147 . 18 SER HA H 4.91 . 1 148 . 18 SER HB2 H 3.91 . 2 149 . 18 SER HB3 H 3.60 . 2 150 . 18 SER CA C 57.7 . 1 151 . 18 SER N N 113.38 . 1 152 . 19 THR H H 8.99 . 1 153 . 19 THR HA H 4.50 . 1 154 . 19 THR HB H 3.63 . 1 155 . 19 THR HG2 H 0.96 . 1 156 . 19 THR CA C 62.60 . 1 157 . 19 THR CB C 70.8 . 1 158 . 19 THR N N 125.70 . 1 159 . 20 TRP H H 9.05 . 1 160 . 20 TRP HA H 6.58 . 1 161 . 20 TRP HB2 H 3.07 . 2 162 . 20 TRP HB3 H 3.25 . 2 163 . 20 TRP HD1 H 6.97 . 1 164 . 20 TRP HE3 H 6.74 . 1 165 . 20 TRP HH2 H 6.43 . 1 166 . 20 TRP CA C 52.54 . 1 167 . 20 TRP CB C 33.9 . 1 168 . 20 TRP CD1 C 119.69 . 1 169 . 20 TRP CE3 C 111.37 . 1 170 . 20 TRP CH2 C 122.71 . 1 171 . 20 TRP N N 127.16 . 1 172 . 21 LEU H H 9.05 . 1 173 . 21 LEU HA H 5.07 . 1 174 . 21 LEU HB2 H 2.27 . 2 175 . 21 LEU HB3 H 1.88 . 2 176 . 21 LEU HG H 1.88 . 1 177 . 21 LEU HD1 H 1.05 . 1 178 . 21 LEU HD2 H 1.05 . 1 179 . 21 LEU CA C 55.09 . 1 180 . 21 LEU CB C 45.8 . 1 181 . 21 LEU N N 116.62 . 1 182 . 22 ILE H H 8.73 . 1 183 . 22 ILE HA H 5.57 . 1 184 . 22 ILE HB H 1.73 . 1 185 . 22 ILE HG12 H 1.62 . 2 186 . 22 ILE HG13 H 0.85 . 2 187 . 22 ILE HG2 H 0.93 . 1 188 . 22 ILE HD1 H 1.01 . 1 189 . 22 ILE CA C 59.64 . 1 190 . 22 ILE CB C 42.51 . 1 191 . 22 ILE CG1 C 28.12 . 1 192 . 22 ILE CG2 C 18.32 . 1 193 . 22 ILE CD1 C 15.77 . 1 194 . 22 ILE N N 121.30 . 1 195 . 23 LEU H H 8.94 . 1 196 . 23 LEU HA H 4.94 . 1 197 . 23 LEU HG H 1.13 . 1 198 . 23 LEU HD1 H 0.69 . 2 199 . 23 LEU HD2 H -0.44 . 2 200 . 23 LEU CA C 53.61 . 1 201 . 23 LEU CG C 25.72 . 1 202 . 23 LEU CD1 C 26.01 . 1 203 . 23 LEU CD2 C 23.45 . 1 204 . 23 LEU N N 122.26 . 1 205 . 24 HIS H H 9.55 . 1 206 . 24 HIS HA H 4.07 . 1 207 . 24 HIS HB2 H 3.50 . 2 208 . 24 HIS HB3 H 3.31 . 2 209 . 24 HIS HD2 H 7.32 . 1 210 . 24 HIS HE1 H 8.23 . 1 211 . 24 HIS CA C 56.65 . 1 212 . 24 HIS CB C 29.2 . 1 213 . 24 HIS CD2 C 124.87 . 1 214 . 24 HIS CE1 C 135.30 . 1 215 . 24 HIS N N 124.87 . 1 216 . 25 TYR H H 8.46 . 1 217 . 25 TYR HA H 3.89 . 1 218 . 25 TYR HB2 H 3.58 . 2 219 . 25 TYR HB3 H 3.35 . 2 220 . 25 TYR HE1 H 7.03 . 1 221 . 25 TYR HE2 H 7.03 . 1 222 . 25 TYR CA C 60.58 . 1 223 . 25 TYR CB C 36.3 . 1 224 . 25 TYR CE1 C 116.06 . 1 225 . 25 TYR CE2 C 116.06 . 1 226 . 25 TYR N N 107.31 . 1 227 . 26 LYS H H 8.53 . 1 228 . 26 LYS CA C 55.98 . 1 229 . 26 LYS N N 122.38 . 1 230 . 27 VAL H H 8.55 . 1 231 . 27 VAL HA H 4.48 . 1 232 . 27 VAL HB H 1.25 . 1 233 . 27 VAL HG1 H 0.32 . 2 234 . 27 VAL HG2 H 0.80 . 2 235 . 27 VAL CA C 61.77 . 1 236 . 27 VAL CB C 32.6 . 1 237 . 27 VAL CG1 C 22.4 . 2 238 . 27 VAL CG2 C 22.2 . 2 239 . 27 VAL N N 121.53 . 1 240 . 28 TYR H H 9.42 . 1 241 . 28 TYR HA H 4.82 . 1 242 . 28 TYR HB2 H 2.96 . 2 243 . 28 TYR HB3 H 2.69 . 2 244 . 28 TYR CA C 56.53 . 1 245 . 28 TYR N N 127.20 . 1 246 . 29 ASP H H 8.42 . 1 247 . 29 ASP HA H 5.25 . 1 248 . 29 ASP HB2 H 3.10 . 2 249 . 29 ASP HB3 H 1.97 . 2 250 . 29 ASP CA C 52.83 . 1 251 . 29 ASP N N 119.63 . 1 252 . 30 LEU H H 8.62 . 1 253 . 30 LEU HA H 4.35 . 1 254 . 30 LEU HB2 H 1.59 . 2 255 . 30 LEU HB3 H 1.27 . 2 256 . 30 LEU HG H 1.65 . 1 257 . 30 LEU HD1 H 0.92 . 2 258 . 30 LEU HD2 H 0.62 . 2 259 . 30 LEU CA C 52.84 . 1 260 . 30 LEU CB C 42.6 . 1 261 . 30 LEU CG C 27.2 . 1 262 . 30 LEU CD1 C 27.2 . 2 263 . 30 LEU CD2 C 23.4 . 2 264 . 30 LEU N N 123.31 . 1 265 . 31 THR H H 8.72 . 1 266 . 31 THR HA H 4.27 . 1 267 . 31 THR HB H 3.58 . 1 268 . 31 THR HG2 H 1.34 . 1 269 . 31 THR CA C 69.03 . 1 270 . 31 THR CB C 69.1 . 1 271 . 31 THR CG2 C 21.98 . 1 272 . 31 THR N N 119.23 . 1 273 . 32 LYS H H 8.74 . 1 274 . 32 LYS HA H 4.29 . 1 275 . 32 LYS HB2 H 2.04 . 2 276 . 32 LYS HB3 H 1.84 . 2 277 . 32 LYS HG2 H 1.53 . 2 278 . 32 LYS HG3 H 1.51 . 2 279 . 32 LYS HD2 H 1.76 . 1 280 . 32 LYS HD3 H 1.76 . 1 281 . 32 LYS HE2 H 3.08 . 1 282 . 32 LYS HE3 H 3.08 . 1 283 . 32 LYS CA C 57.13 . 1 284 . 32 LYS CG C 25.1 . 1 285 . 32 LYS CD C 29.4 . 1 286 . 32 LYS N N 117.08 . 1 287 . 33 PHE H H 7.73 . 1 288 . 33 PHE HA H 4.49 . 1 289 . 33 PHE HB2 H 2.45 . 2 290 . 33 PHE HB3 H 1.97 . 2 291 . 33 PHE CA C 56.71 . 1 292 . 33 PHE CB C 40.8 . 1 293 . 33 PHE N N 120.04 . 1 294 . 34 LEU H H 7.13 . 1 295 . 34 LEU HA H 2.98 . 1 296 . 34 LEU HB2 H 1.57 . 2 297 . 34 LEU HB3 H 1.10 . 2 298 . 34 LEU HG H 1.78 . 1 299 . 34 LEU HD1 H 0.79 . 2 300 . 34 LEU HD2 H 0.50 . 2 301 . 34 LEU CA C 59.03 . 1 302 . 34 LEU CB C 42.1 . 1 303 . 34 LEU CG C 26.51 . 1 304 . 34 LEU CD1 C 25.2 . 2 305 . 34 LEU CD2 C 24.0 . 2 306 . 34 LEU N N 118.49 . 1 307 . 35 GLU H H 7.63 . 1 308 . 35 GLU HA H 3.80 . 1 309 . 35 GLU HB2 H 1.89 . 2 310 . 35 GLU HB3 H 1.76 . 2 311 . 35 GLU HG2 H 2.08 . 1 312 . 35 GLU HG3 H 2.08 . 1 313 . 35 GLU CA C 57.25 . 1 314 . 35 GLU CG C 36.4 . 1 315 . 35 GLU N N 111.11 . 1 316 . 36 GLU H H 7.07 . 1 317 . 36 GLU HA H 4.02 . 1 318 . 36 GLU HB2 H 1.89 . 2 319 . 36 GLU HB3 H 1.76 . 2 320 . 36 GLU HG2 H 2.08 . 1 321 . 36 GLU HG3 H 2.08 . 1 322 . 36 GLU CA C 54.84 . 1 323 . 36 GLU CB C 31.2 . 1 324 . 36 GLU CG C 36.0 . 1 325 . 36 GLU N N 116.88 . 1 326 . 37 HIS H H 6.09 . 1 327 . 37 HIS HA H 2.47 . 1 328 . 37 HIS HB2 H 0.79 . 2 329 . 37 HIS HB3 H 0.49 . 2 330 . 37 HIS HD2 H 1.26 . 1 331 . 37 HIS HE1 H 1.29 . 5 332 . 37 HIS CA C 52.1 . 1 333 . 37 HIS CB C 27.59 . 1 334 . 37 HIS CD2 C 123.17 . 1 335 . 37 HIS CE1 C 131.89 . 5 336 . 37 HIS N N 119.90 . 1 337 . 38 PRO CA C 64.3 . 1 338 . 39 GLY H H 1.03 . 1 339 . 39 GLY HA2 H 3.34 . 1 340 . 39 GLY HA3 H 3.34 . 1 341 . 39 GLY N N 95.30 . 1 342 . 40 GLY H H 6.20 . 1 343 . 40 GLY HA2 H 3.91 . 2 344 . 40 GLY HA3 H 3.35 . 2 345 . 40 GLY CA C 43.51 . 1 346 . 40 GLY N N 106.88 . 1 347 . 41 GLU H H 8.19 . 1 348 . 41 GLU HA H 3.57 . 1 349 . 41 GLU HB2 H 1.71 . 2 350 . 41 GLU HB3 H 1.63 . 2 351 . 41 GLU HG2 H 1.91 . 1 352 . 41 GLU HG3 H 1.91 . 1 353 . 41 GLU CA C 57.69 . 1 354 . 41 GLU CB C 30.4 . 1 355 . 41 GLU CG C 35.7 . 1 356 . 41 GLU CD C 182.2 . 1 357 . 41 GLU N N 118.31 . 1 358 . 42 GLU H H 8.33 . 1 359 . 42 GLU HA H 3.67 . 1 360 . 42 GLU HB2 H 1.92 . 1 361 . 42 GLU HB3 H 1.92 . 1 362 . 42 GLU HG2 H 2.28 . 2 363 . 42 GLU HG3 H 2.23 . 2 364 . 42 GLU CA C 60.77 . 1 365 . 42 GLU CB C 28.6 . 1 366 . 42 GLU CG C 36.5 . 1 367 . 42 GLU N N 121.98 . 1 368 . 43 VAL H H 8.30 . 1 369 . 43 VAL HA H 4.14 . 1 370 . 43 VAL HB H 2.60 . 1 371 . 43 VAL HG1 H 1.03 . 2 372 . 43 VAL HG2 H 0.80 . 2 373 . 43 VAL CA C 64.14 . 1 374 . 43 VAL CB C 31.1 . 1 375 . 43 VAL CG1 C 21.7 . 2 376 . 43 VAL CG2 C 20.7 . 2 377 . 43 VAL N N 112.58 . 1 378 . 44 LEU H H 6.03 . 1 379 . 44 LEU HA H 3.90 . 1 380 . 44 LEU HB2 H 1.47 . 2 381 . 44 LEU HB3 H 0.59 . 2 382 . 44 LEU HG H 0.20 . 1 383 . 44 LEU HD1 H -0.71 . 2 384 . 44 LEU HD2 H -0.70 . 2 385 . 44 LEU CA C 56.16 . 1 386 . 44 LEU CB C 41.1 . 1 387 . 44 LEU CG C 25.5 . 1 388 . 44 LEU CD1 C 25.1 . 2 389 . 44 LEU CD2 C 21.2 . 2 390 . 44 LEU N N 116.44 . 1 391 . 45 ARG H H 8.12 . 1 392 . 45 ARG HA H 3.79 . 1 393 . 45 ARG HB2 H 1.74 . 1 394 . 45 ARG HB3 H 1.74 . 1 395 . 45 ARG HG2 H 1.60 . 2 396 . 45 ARG HG3 H 1.48 . 2 397 . 45 ARG HD2 H 3.07 . 1 398 . 45 ARG HD3 H 3.07 . 1 399 . 45 ARG CA C 59.52 . 1 400 . 45 ARG CB C 29.4 . 1 401 . 45 ARG CG C 27.2 . 1 402 . 45 ARG N N 118.87 . 1 403 . 46 GLU H H 8.14 . 1 404 . 46 GLU HA H 4.09 . 1 405 . 46 GLU HB2 H 2.18 . 2 406 . 46 GLU HB3 H 2.14 . 2 407 . 46 GLU HG2 H 2.50 . 2 408 . 46 GLU HG3 H 2.38 . 2 409 . 46 GLU CA C 58.60 . 1 410 . 46 GLU CB C 30.0 . 1 411 . 46 GLU CG C 36.41 . 1 412 . 46 GLU CD C 183.2 . 1 413 . 46 GLU N N 116.64 . 1 414 . 47 GLN H H 7.15 . 1 415 . 47 GLN HA H 4.52 . 1 416 . 47 GLN HB2 H 2.79 . 2 417 . 47 GLN HB3 H 1.96 . 2 418 . 47 GLN HG2 H 2.62 . 1 419 . 47 GLN HG3 H 2.62 . 1 420 . 47 GLN CA C 53.68 . 1 421 . 47 GLN CG C 33.1 . 1 422 . 47 GLN N N 113.73 . 1 423 . 48 ALA H H 7.28 . 1 424 . 48 ALA HA H 4.20 . 1 425 . 48 ALA HB H 1.61 . 1 426 . 48 ALA CA C 53.67 . 1 427 . 48 ALA CB C 20.7 . 1 428 . 48 ALA N N 121.68 . 1 429 . 49 GLY H H 9.82 . 1 430 . 49 GLY HA2 H 4.16 . 2 431 . 49 GLY HA3 H 3.80 . 2 432 . 49 GLY CA C 45.41 . 1 433 . 49 GLY N N 111.50 . 1 434 . 50 GLY H H 7.86 . 1 435 . 50 GLY HA2 H 4.57 . 2 436 . 50 GLY HA3 H 3.93 . 2 437 . 50 GLY CA C 44.49 . 1 438 . 50 GLY N N 105.14 . 1 439 . 51 ASP H H 8.58 . 1 440 . 51 ASP HA H 5.24 . 1 441 . 51 ASP HB2 H 3.07 . 2 442 . 51 ASP HB3 H 2.51 . 2 443 . 51 ASP CA C 53.98 . 1 444 . 51 ASP N N 117.9 . 1 445 . 52 ALA H H 9.10 . 1 446 . 52 ALA HA H 5.23 . 1 447 . 52 ALA HB H 1.80 . 1 448 . 52 ALA CA C 50.77 . 1 449 . 52 ALA CB C 21.3 . 1 450 . 52 ALA N N 130.62 . 1 451 . 53 THR H H 8.65 . 1 452 . 53 THR HA H 4.02 . 1 453 . 53 THR HB H 3.34 . 1 454 . 53 THR HG2 H 0.41 . 1 455 . 53 THR CA C 69.53 . 1 456 . 53 THR CB C 69.0 . 1 457 . 53 THR CG2 C 19.8 . 1 458 . 53 THR N N 118.1 . 1 459 . 54 GLU H H 8.77 . 1 460 . 54 GLU HA H 3.88 . 1 461 . 54 GLU HB2 H 1.98 . 1 462 . 54 GLU HB3 H 1.98 . 1 463 . 54 GLU HG2 H 2.30 . 2 464 . 54 GLU HG3 H 2.23 . 2 465 . 54 GLU CA C 59.82 . 1 466 . 54 GLU CB C 29.1 . 1 467 . 54 GLU CG C 36.4 . 1 468 . 54 GLU N N 119.54 . 1 469 . 55 ASN H H 8.07 . 1 470 . 55 ASN HA H 4.49 . 1 471 . 55 ASN HB2 H 3.24 . 2 472 . 55 ASN HB3 H 2.83 . 2 473 . 55 ASN CA C 56.38 . 1 474 . 55 ASN CB C 38.6 . 1 475 . 55 ASN N N 117.07 . 1 476 . 56 PHE H H 8.78 . 1 477 . 56 PHE HA H 2.96 . 1 478 . 56 PHE HB2 H 2.80 . 1 479 . 56 PHE HB3 H 2.80 . 1 480 . 56 PHE CA C 61.2 . 1 481 . 56 PHE N N 119.24 . 1 482 . 57 GLU H H 8.35 . 1 483 . 57 GLU CA C 57.89 . 1 484 . 57 GLU N N 118.91 . 1 485 . 58 ASP H H 8.15 . 1 486 . 58 ASP HA H 4.23 . 1 487 . 58 ASP HB2 H 2.76 . 2 488 . 58 ASP HB3 H 2.57 . 2 489 . 58 ASP C C 178.67 . 1 490 . 58 ASP CA C 56.59 . 1 491 . 58 ASP CB C 40.9 . 1 492 . 58 ASP CG C 178.67 . 1 493 . 58 ASP N N 120.89 . 1 494 . 59 VAL H H 6.70 . 1 495 . 59 VAL HA H 3.20 . 1 496 . 59 VAL HB H 0.19 . 1 497 . 59 VAL HG1 H 0.82 . 2 498 . 59 VAL HG2 H -1.29 . 2 499 . 59 VAL CA C 64.12 . 1 500 . 59 VAL CB C 31.8 . 1 501 . 59 VAL CG1 C 22.80 . 2 502 . 59 VAL CG2 C 18.42 . 2 503 . 59 VAL N N 117.17 . 1 504 . 60 GLY H H 6.58 . 1 505 . 60 GLY HA2 H 3.40 . 2 506 . 60 GLY HA3 H 3.20 . 2 507 . 60 GLY CA C 45.76 . 1 508 . 60 GLY N N 105.52 . 1 509 . 61 HIS H H 6.30 . 1 510 . 61 HIS HA H 2.60 . 1 511 . 61 HIS HB2 H 1.14 . 1 512 . 61 HIS HB3 H 1.14 . 1 513 . 61 HIS HE1 H 0.81 . 5 514 . 61 HIS CA C 57.71 . 1 515 . 61 HIS CE1 C 132.22 . 5 516 . 61 HIS N N 116.85 . 1 517 . 62 SER H H 9.84 . 1 518 . 62 SER HA H 4.02 . 1 519 . 62 SER HB2 H 4.36 . 1 520 . 62 SER HB3 H 4.36 . 1 521 . 62 SER CA C 58.20 . 1 522 . 62 SER CB C 64.6 . 1 523 . 62 SER N N 122.30 . 1 524 . 63 THR H H 8.82 . 1 525 . 63 THR HA H 3.82 . 1 526 . 63 THR HB H 4.19 . 1 527 . 63 THR HG2 H 1.28 . 1 528 . 63 THR CA C 66.40 . 1 529 . 63 THR CB C 68.2 . 1 530 . 63 THR CG2 C 22.2 . 1 531 . 63 THR N N 115.79 . 1 532 . 64 ASP H H 8.11 . 1 533 . 64 ASP HA H 4.49 . 1 534 . 64 ASP HB2 H 2.86 . 1 535 . 64 ASP HB3 H 2.86 . 1 536 . 64 ASP CA C 57.70 . 1 537 . 64 ASP CB C 40.2 . 1 538 . 64 ASP N N 121.67 . 1 539 . 65 ALA H H 8.67 . 1 540 . 65 ALA HA H 4.69 . 1 541 . 65 ALA HB H 1.24 . 1 542 . 65 ALA CA C 56.05 . 1 543 . 65 ALA CB C 19.1 . 1 544 . 65 ALA N N 125.90 . 1 545 . 66 ARG H H 8.20 . 1 546 . 66 ARG HA H 3.64 . 1 547 . 66 ARG HB2 H 1.26 . 1 548 . 66 ARG HB3 H 1.26 . 1 549 . 66 ARG CA C 59.69 . 1 550 . 66 ARG CB C 29.5 . 1 551 . 66 ARG N N 117.72 . 1 552 . 67 GLU H H 8.75 . 1 553 . 67 GLU HB2 H 2.19 . 1 554 . 67 GLU HB3 H 2.19 . 1 555 . 67 GLU HG2 H 2.40 . 1 556 . 67 GLU HG3 H 2.40 . 1 557 . 67 GLU CA C 59.47 . 1 558 . 67 GLU CB C 29.5 . 1 559 . 67 GLU N N 123.06 . 1 560 . 68 LEU H H 8.43 . 1 561 . 68 LEU HA H 4.40 . 1 562 . 68 LEU HB2 H 2.69 . 2 563 . 68 LEU HB3 H 2.11 . 2 564 . 68 LEU HG H 1.90 . 1 565 . 68 LEU HD1 H 1.79 . 2 566 . 68 LEU HD2 H 1.22 . 2 567 . 68 LEU CA C 57.87 . 1 568 . 68 LEU CB C 42.0 . 1 569 . 68 LEU CD1 C 26.9 . 2 570 . 68 LEU CD2 C 22.9 . 2 571 . 68 LEU N N 123.25 . 1 572 . 69 SER H H 8.79 . 1 573 . 69 SER CA C 62.18 . 1 574 . 69 SER N N 115.33 . 1 575 . 70 LYS H H 7.34 . 1 576 . 70 LYS HA H 4.23 . 1 577 . 70 LYS HB2 H 2.02 . 1 578 . 70 LYS HB3 H 2.02 . 1 579 . 70 LYS HG2 H 1.57 . 1 580 . 70 LYS HG3 H 1.57 . 1 581 . 70 LYS HD2 H 1.78 . 1 582 . 70 LYS HD3 H 1.78 . 1 583 . 70 LYS HE2 H 2.98 . 1 584 . 70 LYS HE3 H 2.98 . 1 585 . 70 LYS CA C 58.93 . 1 586 . 70 LYS CB C 31.9 . 1 587 . 70 LYS CE C 42.2 . 1 588 . 70 LYS N N 120.51 . 1 589 . 71 THR H H 7.93 . 1 590 . 71 THR HA H 4.06 . 1 591 . 71 THR HB H 3.81 . 1 592 . 71 THR HG2 H 1.14 . 1 593 . 71 THR CA C 64.08 . 1 594 . 71 THR CB C 69.30 . 1 595 . 71 THR CG2 C 21.2 . 1 596 . 71 THR N N 110.33 . 1 597 . 72 PHE H H 7.65 . 1 598 . 72 PHE HA H 5.03 . 1 599 . 72 PHE HB2 H 3.97 . 2 600 . 72 PHE HB3 H 3.04 . 2 601 . 72 PHE CA C 56.98 . 1 602 . 72 PHE N N 118.65 . 1 603 . 73 ILE H H 7.06 . 1 604 . 73 ILE HA H 3.74 . 1 605 . 73 ILE HB H 1.59 . 1 606 . 73 ILE HG12 H -0.00 . 1 607 . 73 ILE HG13 H -0.00 . 1 608 . 73 ILE HG2 H 0.90 . 1 609 . 73 ILE HD1 H 0.98 . 1 610 . 73 ILE CA C 63.02 . 1 611 . 73 ILE CB C 38.80 . 1 612 . 73 ILE CG1 C 29.9 . 1 613 . 73 ILE CG2 C 17.6 . 1 614 . 73 ILE CD1 C 14.3 . 1 615 . 73 ILE N N 120.66 . 1 616 . 74 ILE H H 8.94 . 1 617 . 74 ILE HA H 4.68 . 1 618 . 74 ILE HB H 1.91 . 1 619 . 74 ILE HG12 H 0.35 . 2 620 . 74 ILE HG13 H 0.13 . 2 621 . 74 ILE HG2 H 0.84 . 1 622 . 74 ILE HD1 H -1.00 . 1 623 . 74 ILE CA C 60.92 . 1 624 . 74 ILE CB C 39.8 . 1 625 . 74 ILE CG1 C 25.9 . 1 626 . 74 ILE CG2 C 18.8 . 1 627 . 74 ILE CD1 C 12.3 . 1 628 . 74 ILE N N 120.05 . 1 629 . 75 GLY H H 7.55 . 1 630 . 75 GLY HA2 H 4.16 . 2 631 . 75 GLY HA3 H 4.48 . 2 632 . 75 GLY CA C 45.76 . 1 633 . 75 GLY N N 111.17 . 1 634 . 76 GLU H H 9.15 . 1 635 . 76 GLU HA H 5.35 . 1 636 . 76 GLU HB2 H 2.24 . 2 637 . 76 GLU HB3 H 1.75 . 2 638 . 76 GLU HG2 H 2.24 . 2 639 . 76 GLU HG3 H 2.23 . 2 640 . 76 GLU CA C 54.79 . 1 641 . 76 GLU CB C 35.1 . 1 642 . 76 GLU CG C 37.1 . 1 643 . 76 GLU N N 118.96 . 1 644 . 77 LEU H H 9.08 . 1 645 . 77 LEU HA H 4.75 . 1 646 . 77 LEU HB2 H 1.89 . 2 647 . 77 LEU HB3 H 1.23 . 2 648 . 77 LEU HG H 1.98 . 1 649 . 77 LEU HD1 H 1.23 . 2 650 . 77 LEU HD2 H 1.14 . 2 651 . 77 LEU CA C 54.68 . 1 652 . 77 LEU CG C 26.0 . 1 653 . 77 LEU CD1 C 24.2 . 2 654 . 77 LEU CD2 C 27.2 . 2 655 . 77 LEU N N 123.28 . 1 656 . 78 HIS H H 9.19 . 1 657 . 78 HIS HA H 3.86 . 1 658 . 78 HIS HB2 H 3.01 . 2 659 . 78 HIS HB3 H 2.65 . 2 660 . 78 HIS HD2 H 7.02 . 1 661 . 78 HIS HE1 H 7.58 . 1 662 . 78 HIS CA C 56.8 . 1 663 . 78 HIS CB C 31.4 . 1 664 . 78 HIS CD2 C 115.27 . 1 665 . 78 HIS CE1 C 136.97 . 1 666 . 78 HIS N N 131.54 . 1 667 . 79 PRO HA H 3.68 . 1 668 . 79 PRO HB2 H 2.15 . 2 669 . 79 PRO HB3 H 1.70 . 2 670 . 79 PRO HG2 H 1.48 . 2 671 . 79 PRO HG3 H 1.35 . 2 672 . 79 PRO HD2 H 2.08 . 1 673 . 79 PRO HD3 H 2.08 . 1 674 . 79 PRO CA C 65.79 . 1 675 . 79 PRO CG C 27.2 . 1 676 . 79 PRO CD C 49.5 . 1 677 . 80 ASP H H 11.21 . 1 678 . 80 ASP HA H 4.48 . 1 679 . 80 ASP HB2 H 2.73 . 2 680 . 80 ASP HB3 H 2.68 . 2 681 . 80 ASP CA C 56.94 . 1 682 . 80 ASP CB C 39.7 . 1 683 . 80 ASP N N 121.36 . 1 684 . 81 ASP H H 8.30 . 1 685 . 81 ASP HA H 5.02 . 1 686 . 81 ASP HB2 H 3.18 . 2 687 . 81 ASP HB3 H 2.71 . 2 688 . 81 ASP CA C 54.58 . 1 689 . 81 ASP N N 118.96 . 1 690 . 82 ARG H H 7.10 . 1 691 . 82 ARG CA C 58.6 . 1 692 . 82 ARG N N 124.50 . 1 stop_ save_