data_1787
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Proton-NMR studies of the effects of ionic strength and pH on the
hyperfine-shifted resonances and phenylalanine-82 environment of three species
of mitochondrial ferricytochrome c
;
_BMRB_accession_number 1787
_BMRB_flat_file_name bmr1787.str
_Entry_type update
_Submission_date 1995-07-31
_Accession_date 1996-04-12
_Entry_origination BMRB
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details .
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Moench Susan J. .
2 Shi Ting-Mei . .
3 Satterlee James D. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 9
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2010-06-15 revision BMRB 'Complete natural source information'
2008-10-01 revision BMRB 'Updating non-standard residue'
1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format'
1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers'
1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format'
1995-07-31 original BMRB 'Last release in original BMRB flat-file format'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full
;
Moench, Susan J., Shi, Ting-Mei, Satterlee, James D.,
"Proton-NMR studies of the effects of ionic strength and pH on the
hyperfine-shifted resonances and phenylalanine-82 environment of three
species of mitochondrial ferricytochrome c,"
Eur. J. Biochem. 197, 631-641 (1991).
;
_Citation_title
;
Proton-NMR studies of the effects of ionic strength and pH on the
hyperfine-shifted resonances and phenylalanine-82 environment of three species
of mitochondrial ferricytochrome c
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Moench Susan J. .
2 Shi Ting-Mei . .
3 Satterlee James D. .
stop_
_Journal_abbreviation 'Eur. J. Biochem.'
_Journal_volume 197
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 631
_Page_last 641
_Year 1991
_Details .
save_
##################################
# Molecular system description #
##################################
save_system_cytochrome_c
_Saveframe_category molecular_system
_Mol_system_name 'cytochrome c'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'cytochrome c' $cytochrome_c
stop_
_System_molecular_weight .
_System_oligomer_state ?
_System_paramagnetic ?
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_cytochrome_c
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'cytochrome c'
_Name_variant 1Ac_G-104
_Molecular_mass .
_Mol_thiol_state .
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 104
_Mol_residue_sequence
;
XDVEKGKKIFVQKXAQXHTV
EKGGKHKTGPNLHGLFGRKT
GQAPGFTYTDANKNKGITWK
EETLMEYLENPKKYIPGTKM
IFAGIKKKTEREDLIAYLKK
ATNE
;
loop_
_Residue_seq_code
_Residue_label
1 AAC 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 HEC 15 ALA
16 GLN 17 HEC 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 .
_Sequence_homology_query_revised_last_date 2015-11-04
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" 99.04 104 100.00 100.00 1.46e-64
BMRB 1107 "cytochrome c" 99.04 104 100.00 100.00 1.46e-64
BMRB 1108 "cytochrome c" 99.04 104 98.06 98.06 8.49e-65
BMRB 1109 "cytochrome c" 99.04 104 98.06 98.06 8.49e-65
BMRB 1110 "cytochrome c" 99.04 104 98.06 98.06 8.49e-65
BMRB 1111 "cytochrome c" 99.04 104 98.06 98.06 8.49e-65
BMRB 1112 "cytochrome c" 99.04 104 98.06 98.06 8.49e-65
BMRB 1113 "cytochrome c" 99.04 104 100.00 100.00 1.46e-64
BMRB 1114 "cytochrome c" 99.04 104 98.06 98.06 8.49e-65
BMRB 1116 "cytochrome c" 99.04 104 98.06 98.06 8.49e-65
BMRB 1170 "cytochrome c" 99.04 104 98.06 98.06 8.49e-65
BMRB 1171 "cytochrome c" 99.04 104 100.00 100.00 1.46e-64
BMRB 1404 "cytochrome c" 99.04 104 98.06 98.06 8.49e-65
BMRB 16759 cytochrome_c 99.04 104 98.06 98.06 9.26e-65
BMRB 17120 cytc 99.04 105 97.09 98.06 1.70e-64
BMRB 17340 cytc 99.04 104 98.06 98.06 9.26e-65
BMRB 1736 "cytochrome c" 99.04 104 100.00 100.00 1.46e-64
BMRB 1783 "cytochrome c" 99.04 104 100.00 100.00 1.46e-64
BMRB 17847 hCc 99.04 104 98.06 98.06 9.26e-65
BMRB 17848 hCc 99.04 104 98.06 98.06 9.26e-65
BMRB 1785 "cytochrome c" 99.04 104 100.00 100.00 1.46e-64
BMRB 1789 "cytochrome c" 99.04 104 100.00 100.00 1.46e-64
BMRB 216 "cytochrome c" 99.04 104 100.00 100.00 1.46e-64
BMRB 220 "cytochrome c" 99.04 104 100.00 100.00 1.46e-64
BMRB 224 "cytochrome c" 99.04 104 100.00 100.00 1.46e-64
BMRB 2366 "cytochrome c" 99.04 104 98.06 98.06 8.49e-65
BMRB 2367 "cytochrome c" 99.04 104 98.06 98.06 8.49e-65
BMRB 2368 "cytochrome c" 99.04 104 98.06 98.06 8.49e-65
BMRB 243 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65
BMRB 244 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65
BMRB 25640 entity_1 99.04 105 97.09 97.09 1.72e-63
BMRB 274 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65
BMRB 285 "cytochrome c" 99.04 104 98.06 98.06 8.49e-65
BMRB 286 "cytochrome c" 99.04 104 98.06 98.06 8.49e-65
BMRB 316 "cytochrome c" 99.04 104 98.06 98.06 8.49e-65
BMRB 317 "cytochrome c" 99.04 104 98.06 98.06 8.49e-65
BMRB 336 "cytochrome c" 99.04 104 100.00 100.00 1.46e-64
BMRB 4189 "cytochrome c" 99.04 104 98.06 98.06 9.26e-65
BMRB 436 "cytochrome c" 99.04 104 100.00 100.00 1.46e-64
BMRB 437 "cytochrome c" 99.04 104 100.00 100.00 1.46e-64
BMRB 438 "cytochrome c" 99.04 104 100.00 100.00 1.46e-64
BMRB 439 "cytochrome c" 99.04 104 100.00 100.00 1.46e-64
PDB 1AKK "Solution Structure Of Oxidized Horse Heart Cytochrome C, Nmr, Minimized Average Structure" 99.04 104 98.06 98.06 9.26e-65
PDB 1CRC "Cytochrome C At Low Ionic Strength" 99.04 105 98.06 98.06 9.55e-65
PDB 1FI7 "Solution Structure Of The Imidazole Complex Of Cytochrome C" 99.04 104 98.06 98.06 9.26e-65
PDB 1FI9 "Solution Structure Of The Imidazole Complex Of Cytochrome C" 99.04 104 98.06 98.06 9.26e-65
PDB 1GIW "Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, Minimized Average Structure" 99.04 104 98.06 98.06 8.49e-65
PDB 1HRC "High-Resolution Three-Dimensional Structure Of Horse Heart Cytochrome C" 99.04 105 98.06 98.06 9.55e-65
PDB 1I5T "Solution Structure Of Cyanoferricytochrome C" 99.04 104 98.06 98.06 9.26e-65
PDB 1LC1 "Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr Minimized Average Structure" 99.04 104 98.06 98.06 9.26e-65
PDB 1LC2 "Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr 30 Structures" 99.04 104 98.06 98.06 9.26e-65
PDB 1M60 "Solution Structure Of Zinc-Substituted Cytochrome C" 99.04 104 98.06 98.06 9.26e-65
PDB 1OCD "Cytochrome C (Oxidized) From Equus Caballus, Nmr, Minimized Average Structure" 99.04 104 98.06 98.06 9.26e-65
PDB 1U75 "Electron Transfer Complex Between Horse Heart Cytochrome C And Zinc- Porphyrin Substituted Cytochrome C Peroxidase" 99.04 104 98.06 98.06 9.26e-65
PDB 1WEJ "Igg1 Fab Fragment (Of E8 Antibody) Complexed With Horse Cytochrome C At 1.8 A Resolution" 99.04 105 98.06 98.06 9.55e-65
PDB 2FRC "Cytochrome C (Reduced) From Equus Caballus, Nmr, Minimized Average Structure" 99.04 104 98.06 98.06 9.26e-65
PDB 2GIW "Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, 40 Structures" 99.04 104 98.06 98.06 9.26e-65
PDB 2PCB "Crystal Structure Of A Complex Between Electron Transfer Partners, Cytochrome C Peroxidase And Cytochrome C" 99.04 104 98.06 98.06 9.26e-65
PDB 3NBS "Crystal Structure Of Dimeric Cytochrome C From Horse Heart" 99.04 104 98.06 98.06 9.26e-65
PDB 3NBT "Crystal Structure Of Trimeric Cytochrome C From Horse Heart" 99.04 104 98.06 98.06 9.26e-65
PDB 3O1Y "Electron Transfer Complexes: Experimental Mapping Of The Redox- Dependent Cytochrome C Electrostatic Surface" 99.04 105 98.06 98.06 9.55e-65
PDB 3O20 "Electron Transfer Complexes:experimental Mapping Of The Redox- Dependent Cytochrome C Electrostatic Surface" 99.04 105 98.06 98.06 9.55e-65
PDB 3WC8 "Dimeric Horse Cytochrome C Obtained By Refolding With Desalting Method" 99.04 104 98.06 98.06 9.26e-65
PDB 3WUI "Dimeric Horse Cytochrome C Formed By Refolding From Molten Globule State" 99.04 104 98.06 98.06 9.26e-65
PDB 4RSZ "The X-ray Structure Of The Primary Adduct Formed In The Reaction Between Cisplatin And Cytochrome C" 99.04 104 98.06 98.06 9.26e-65
GB AEB61027 "cytochrome c-like protein, partial [Equus caballus]" 99.04 127 98.06 98.06 2.36e-65
PRF 610169A "cytochrome c" 99.04 104 98.06 98.06 9.26e-65
REF NP_001157486 "cytochrome c [Equus caballus]" 99.04 105 97.09 98.06 1.70e-64
REF XP_005609231 "PREDICTED: cytochrome c isoform X1 [Equus caballus]" 99.04 105 97.09 98.06 1.70e-64
REF XP_008535094 "PREDICTED: cytochrome c [Equus przewalskii]" 99.04 105 98.06 98.06 8.85e-65
SP P00004 "RecName: Full=Cytochrome c" 99.04 105 98.06 98.06 8.85e-65
SP P68096 "RecName: Full=Cytochrome c" 99.04 105 97.09 98.06 1.70e-64
SP P68097 "RecName: Full=Cytochrome c" 99.04 105 97.09 98.06 1.70e-64
stop_
save_
######################
# Polymer residues #
######################
save_chem_comp_AAC
_Saveframe_category polymer_residue
_Mol_type NON-POLYMER
_Name_common 'ACETYLAMINO-ACETIC ACID'
_BMRB_code AAC
_PDB_code AAC
_Standard_residue_derivative .
_Molecular_mass 117.103
_Mol_paramagnetic .
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C1 C1 C . 0 . ?
C2 C2 C . 0 . ?
C3 C3 C . 0 . ?
C4 C4 C . 0 . ?
N1 N1 N . 0 . ?
O1 O1 O . 0 . ?
O2 O2 O . 0 . ?
O3 O3 O . 0 . ?
HC21 HC21 H . 0 . ?
HC22 HC22 H . 0 . ?
HC41 HC41 H . 0 . ?
HC42 HC42 H . 0 . ?
HC43 HC43 H . 0 . ?
HN1 HN1 H . 0 . ?
HO1 HO1 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 C1 C2 ? ?
SING C1 O1 ? ?
DOUB C1 O2 ? ?
SING C2 N1 ? ?
SING C2 HC21 ? ?
SING C2 HC22 ? ?
SING C3 C4 ? ?
SING C3 N1 ? ?
DOUB C3 O3 ? ?
SING C4 HC41 ? ?
SING C4 HC42 ? ?
SING C4 HC43 ? ?
SING N1 HN1 ? ?
SING O1 HO1 ? ?
stop_
save_
save_chem_comp_HEC
_Saveframe_category polymer_residue
_Mol_type NON-POLYMER
_Name_common 'HEME C'
_BMRB_code HEC
_PDB_code HEC
_Standard_residue_derivative .
_Molecular_mass 618.503
_Mol_paramagnetic .
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
FE FE FE . 0 . ?
CHA CHA C . 0 . ?
CHB CHB C . 0 . ?
CHC CHC C . 0 . ?
CHD CHD C . 0 . ?
NA NA N . 0 . ?
C1A C1A C . 0 . ?
C2A C2A C . 0 . ?
C3A C3A C . 0 . ?
C4A C4A C . 0 . ?
CMA CMA C . 0 . ?
CAA CAA C . 0 . ?
CBA CBA C . 0 . ?
CGA CGA C . 0 . ?
O1A O1A O . 0 . ?
O2A O2A O . 0 . ?
NB NB N . 0 . ?
C1B C1B C . 0 . ?
C2B C2B C . 0 . ?
C3B C3B C . 0 . ?
C4B C4B C . 0 . ?
CMB CMB C . 0 . ?
CAB CAB C . 0 . ?
CBB CBB C . 0 . ?
NC NC N . 0 . ?
C1C C1C C . 0 . ?
C2C C2C C . 0 . ?
C3C C3C C . 0 . ?
C4C C4C C . 0 . ?
CMC CMC C . 0 . ?
CAC CAC C . 0 . ?
CBC CBC C . 0 . ?
ND ND N . 0 . ?
C1D C1D C . 0 . ?
C2D C2D C . 0 . ?
C3D C3D C . 0 . ?
C4D C4D C . 0 . ?
CMD CMD C . 0 . ?
CAD CAD C . 0 . ?
CBD CBD C . 0 . ?
CGD CGD C . 0 . ?
O1D O1D O . 0 . ?
O2D O2D O . 0 . ?
HHA HHA H . 0 . ?
HHB HHB H . 0 . ?
HHC HHC H . 0 . ?
HHD HHD H . 0 . ?
HMA1 HMA1 H . 0 . ?
HMA2 HMA2 H . 0 . ?
HMA3 HMA3 H . 0 . ?
HAA1 HAA1 H . 0 . ?
HAA2 HAA2 H . 0 . ?
HBA1 HBA1 H . 0 . ?
HBA2 HBA2 H . 0 . ?
H2A H2A H . 0 . ?
HMB1 HMB1 H . 0 . ?
HMB2 HMB2 H . 0 . ?
HMB3 HMB3 H . 0 . ?
HAB HAB H . 0 . ?
HBB1 HBB1 H . 0 . ?
HBB2 HBB2 H . 0 . ?
HBB3 HBB3 H . 0 . ?
HMC1 HMC1 H . 0 . ?
HMC2 HMC2 H . 0 . ?
HMC3 HMC3 H . 0 . ?
HAC HAC H . 0 . ?
HBC1 HBC1 H . 0 . ?
HBC2 HBC2 H . 0 . ?
HBC3 HBC3 H . 0 . ?
HMD1 HMD1 H . 0 . ?
HMD2 HMD2 H . 0 . ?
HMD3 HMD3 H . 0 . ?
HAD1 HAD1 H . 0 . ?
HAD2 HAD2 H . 0 . ?
HBD1 HBD1 H . 0 . ?
HBD2 HBD2 H . 0 . ?
H2D H2D H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING FE NA ? ?
SING FE NB ? ?
SING FE NC ? ?
SING FE ND ? ?
DOUB CHA C1A ? ?
SING CHA C4D ? ?
SING CHA HHA ? ?
DOUB CHB C4A ? ?
SING CHB C1B ? ?
SING CHB HHB ? ?
DOUB CHC C4B ? ?
SING CHC C1C ? ?
SING CHC HHC ? ?
DOUB CHD C4C ? ?
SING CHD C1D ? ?
SING CHD HHD ? ?
SING NA C1A ? ?
SING NA C4A ? ?
SING C1A C2A ? ?
DOUB C2A C3A ? ?
SING C2A CAA ? ?
SING C3A C4A ? ?
SING C3A CMA ? ?
SING CMA HMA1 ? ?
SING CMA HMA2 ? ?
SING CMA HMA3 ? ?
SING CAA CBA ? ?
SING CAA HAA1 ? ?
SING CAA HAA2 ? ?
SING CBA CGA ? ?
SING CBA HBA1 ? ?
SING CBA HBA2 ? ?
DOUB CGA O1A ? ?
SING CGA O2A ? ?
SING O2A H2A ? ?
SING NB C1B ? ?
SING NB C4B ? ?
DOUB C1B C2B ? ?
SING C2B C3B ? ?
SING C2B CMB ? ?
SING C3B C4B ? ?
DOUB C3B CAB ? ?
SING CMB HMB1 ? ?
SING CMB HMB2 ? ?
SING CMB HMB3 ? ?
SING CAB CBB ? ?
SING CAB HAB ? ?
SING CBB HBB1 ? ?
SING CBB HBB2 ? ?
SING CBB HBB3 ? ?
SING NC C1C ? ?
SING NC C4C ? ?
DOUB C1C C2C ? ?
SING C2C C3C ? ?
SING C2C CMC ? ?
SING C3C C4C ? ?
DOUB C3C CAC ? ?
SING CMC HMC1 ? ?
SING CMC HMC2 ? ?
SING CMC HMC3 ? ?
SING CAC CBC ? ?
SING CAC HAC ? ?
SING CBC HBC1 ? ?
SING CBC HBC2 ? ?
SING CBC HBC3 ? ?
SING ND C1D ? ?
SING ND C4D ? ?
DOUB C1D C2D ? ?
SING C2D C3D ? ?
SING C2D CMD ? ?
DOUB C3D C4D ? ?
SING C3D CAD ? ?
SING CMD HMD1 ? ?
SING CMD HMD2 ? ?
SING CMD HMD3 ? ?
SING CAD CBD ? ?
SING CAD HAD1 ? ?
SING CAD HAD2 ? ?
SING CBD CGD ? ?
SING CBD HBD1 ? ?
SING CBD HBD2 ? ?
DOUB CGD O1D ? ?
SING CGD O2D ? ?
SING O2D H2D ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Tissue
$cytochrome_c Horse 9796 Eukaryota Metazoa Equus caballus heart
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$cytochrome_c 'not available' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_one
_Saveframe_category sample
_Sample_type solution
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_list
_Saveframe_category NMR_spectrometer
_Manufacturer unknown
_Model unknown
_Field_strength 0
_Details 'spectrometer information not available'
save_
#############################
# NMR applied experiments #
#############################
save__1
_Saveframe_category NMR_applied_experiment
_Sample_label $sample_one
save_
#######################
# Sample conditions #
#######################
save_sample_condition_set_one
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 4.6 . n/a
temperature 298 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_par_set_one
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
H2O/HDO H . . ppm 4.6 . . . . . $entry_citation $entry_citation
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift_assignment_data_set_one
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_one
stop_
_Sample_conditions_label $sample_condition_set_one
_Chem_shift_reference_set_label $chem_shift_reference_par_set_one
_Mol_system_component_name 'cytochrome c'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 . 18 HIS HB2 H 14.27 . 1
2 . 18 HIS HB3 H 14.27 . 1
3 . 30 PRO HD2 H -6.52 . 1
4 . 30 PRO HD3 H -6.52 . 1
5 . 68 LEU HD1 H -2.89 . 1
6 . 68 LEU HD2 H -2.89 . 1
7 . 80 MET HG2 H -28.14 . 1
8 . 80 MET HG3 H -28.14 . 1
9 . 80 MET HE H -24.35 . 1
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