data_1787
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 1787
_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
;
_Entry.Type macromolecule
_Entry.Version_type update
_Entry.Submission_date 1995-07-31
_Entry.Accession_date 1996-04-12
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination BMRB
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version .
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 Susan Moench . J. . 1787
2 Ting-Mei Shi . . . 1787
3 James Satterlee . D. . 1787
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 1787
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 15 1787
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
6 . . 2010-06-15 . revision BMRB 'Complete natural source information' 1787
5 . . 2008-10-01 . revision BMRB 'Updating non-standard residue' 1787
4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1787
3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 1787
2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1787
1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1787
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 1787
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation
;
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
_Citation.Journal_abbrev 'Eur. J. Biochem.'
_Citation.Journal_name_full .
_Citation.Journal_volume 197
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 631
_Citation.Page_last 641
_Citation.Year 1991
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Susan Moench . J. . 1787 1
2 Ting-Mei Shi . . . 1787 1
3 James Satterlee . D. . 1787 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_cytochrome_c
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_cytochrome_c
_Assembly.Entry_ID 1787
_Assembly.ID 1
_Assembly.Name 'cytochrome c'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic .
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 'cytochrome c' 1 $cytochrome_c . . . . . . . . . 1787 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'cytochrome c' system 1787 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_cytochrome_c
_Entity.Sf_category entity
_Entity.Sf_framecode cytochrome_c
_Entity.Entry_ID 1787
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'cytochrome c'
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
XDVEKGKKIFVQKXAQXHTV
EKGGKHKTGPNLHGLFGRKT
GQAPGFTYTDANKNKGITWK
EETLMEYLENPKKYIPGTKM
IFAGIKKKTEREDLIAYLKK
ATNE
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 104
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state .
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-11-25
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
1 no BMRB 1058 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1787 1
2 no BMRB 1107 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1787 1
3 no BMRB 1108 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1787 1
4 no BMRB 1109 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1787 1
5 no BMRB 1110 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1787 1
6 no BMRB 1111 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1787 1
7 no BMRB 1112 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1787 1
8 no BMRB 1113 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1787 1
9 no BMRB 1114 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1787 1
10 no BMRB 1116 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1787 1
11 no BMRB 1170 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1787 1
12 no BMRB 1171 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1787 1
13 no BMRB 1404 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1787 1
14 no BMRB 16759 . cytochrome_c . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
15 no BMRB 17120 . cytc . . . . . 99.04 105 97.09 98.06 1.75e-64 . . . . 1787 1
16 no BMRB 17340 . cytc . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
17 no BMRB 1736 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1787 1
18 no BMRB 1783 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1787 1
19 no BMRB 17847 . hCc . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
20 no BMRB 17848 . hCc . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
21 no BMRB 1785 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1787 1
22 no BMRB 1789 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1787 1
23 no BMRB 216 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1787 1
24 no BMRB 220 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1787 1
25 no BMRB 224 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1787 1
26 no BMRB 2366 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1787 1
27 no BMRB 2367 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1787 1
28 no BMRB 2368 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1787 1
29 no BMRB 243 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
30 no BMRB 244 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
31 no BMRB 25640 . entity_1 . . . . . 99.04 105 97.09 97.09 1.76e-63 . . . . 1787 1
32 no BMRB 274 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
33 no BMRB 285 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1787 1
34 no BMRB 286 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1787 1
35 no BMRB 316 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1787 1
36 no BMRB 317 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1787 1
37 no BMRB 336 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1787 1
38 no BMRB 4189 . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
39 no BMRB 436 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1787 1
40 no BMRB 437 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1787 1
41 no BMRB 438 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1787 1
42 no BMRB 439 . "cytochrome c" . . . . . 99.04 104 100.00 100.00 1.50e-64 . . . . 1787 1
43 no PDB 1AKK . "Solution Structure Of Oxidized Horse Heart Cytochrome C, Nmr, Minimized Average Structure" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
44 no PDB 1CRC . "Cytochrome C At Low Ionic Strength" . . . . . 99.04 105 98.06 98.06 9.81e-65 . . . . 1787 1
45 no PDB 1FI7 . "Solution Structure Of The Imidazole Complex Of Cytochrome C" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
46 no PDB 1FI9 . "Solution Structure Of The Imidazole Complex Of Cytochrome C" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
47 no PDB 1GIW . "Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, Minimized Average Structure" . . . . . 99.04 104 98.06 98.06 8.71e-65 . . . . 1787 1
48 no PDB 1HRC . "High-Resolution Three-Dimensional Structure Of Horse Heart Cytochrome C" . . . . . 99.04 105 98.06 98.06 9.81e-65 . . . . 1787 1
49 no PDB 1I5T . "Solution Structure Of Cyanoferricytochrome C" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
50 no 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 9.51e-65 . . . . 1787 1
51 no PDB 1LC2 . "Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr 30 Structures" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
52 no PDB 1M60 . "Solution Structure Of Zinc-Substituted Cytochrome C" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
53 no PDB 1OCD . "Cytochrome C (Oxidized) From Equus Caballus, Nmr, Minimized Average Structure" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
54 no PDB 1U75 . "Electron Transfer Complex Between Horse Heart Cytochrome C And Zinc- Porphyrin Substituted Cytochrome C Peroxidase" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
55 no 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 9.81e-65 . . . . 1787 1
56 no PDB 2FRC . "Cytochrome C (Reduced) From Equus Caballus, Nmr, Minimized Average Structure" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
57 no PDB 2GIW . "Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, 40 Structures" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
58 no PDB 2PCB . "Crystal Structure Of A Complex Between Electron Transfer Partners, Cytochrome C Peroxidase And Cytochrome C" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
59 no PDB 3NBS . "Crystal Structure Of Dimeric Cytochrome C From Horse Heart" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
60 no PDB 3NBT . "Crystal Structure Of Trimeric Cytochrome C From Horse Heart" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
61 no PDB 3O1Y . "Electron Transfer Complexes: Experimental Mapping Of The Redox- Dependent Cytochrome C Electrostatic Surface" . . . . . 99.04 105 98.06 98.06 9.81e-65 . . . . 1787 1
62 no PDB 3O20 . "Electron Transfer Complexes:experimental Mapping Of The Redox- Dependent Cytochrome C Electrostatic Surface" . . . . . 99.04 105 98.06 98.06 9.81e-65 . . . . 1787 1
63 no PDB 3WC8 . "Dimeric Horse Cytochrome C Obtained By Refolding With Desalting Method" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
64 no PDB 3WUI . "Dimeric Horse Cytochrome C Formed By Refolding From Molten Globule State" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
65 no 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 9.51e-65 . . . . 1787 1
66 no GB AEB61027 . "cytochrome c-like protein, partial [Equus caballus]" . . . . . 99.04 127 98.06 98.06 2.43e-65 . . . . 1787 1
67 no PRF 610169A . "cytochrome c" . . . . . 99.04 104 98.06 98.06 9.51e-65 . . . . 1787 1
68 no REF NP_001157486 . "cytochrome c [Equus caballus]" . . . . . 99.04 105 97.09 98.06 1.75e-64 . . . . 1787 1
69 no REF XP_005609231 . "PREDICTED: cytochrome c isoform X1 [Equus caballus]" . . . . . 99.04 105 97.09 98.06 1.75e-64 . . . . 1787 1
70 no REF XP_008535094 . "PREDICTED: cytochrome c [Equus przewalskii]" . . . . . 99.04 105 98.06 98.06 9.09e-65 . . . . 1787 1
71 no SP P00004 . "RecName: Full=Cytochrome c" . . . . . 99.04 105 98.06 98.06 9.09e-65 . . . . 1787 1
72 no SP P68096 . "RecName: Full=Cytochrome c" . . . . . 99.04 105 97.09 98.06 1.75e-64 . . . . 1787 1
73 no SP P68097 . "RecName: Full=Cytochrome c" . . . . . 99.04 105 97.09 98.06 1.75e-64 . . . . 1787 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
1Ac_G-104 variant 1787 1
'cytochrome c' common 1787 1
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . AAC . 1787 1
2 . ASP . 1787 1
3 . VAL . 1787 1
4 . GLU . 1787 1
5 . LYS . 1787 1
6 . GLY . 1787 1
7 . LYS . 1787 1
8 . LYS . 1787 1
9 . ILE . 1787 1
10 . PHE . 1787 1
11 . VAL . 1787 1
12 . GLN . 1787 1
13 . LYS . 1787 1
14 . HEC . 1787 1
15 . ALA . 1787 1
16 . GLN . 1787 1
17 . HEC . 1787 1
18 . HIS . 1787 1
19 . THR . 1787 1
20 . VAL . 1787 1
21 . GLU . 1787 1
22 . LYS . 1787 1
23 . GLY . 1787 1
24 . GLY . 1787 1
25 . LYS . 1787 1
26 . HIS . 1787 1
27 . LYS . 1787 1
28 . THR . 1787 1
29 . GLY . 1787 1
30 . PRO . 1787 1
31 . ASN . 1787 1
32 . LEU . 1787 1
33 . HIS . 1787 1
34 . GLY . 1787 1
35 . LEU . 1787 1
36 . PHE . 1787 1
37 . GLY . 1787 1
38 . ARG . 1787 1
39 . LYS . 1787 1
40 . THR . 1787 1
41 . GLY . 1787 1
42 . GLN . 1787 1
43 . ALA . 1787 1
44 . PRO . 1787 1
45 . GLY . 1787 1
46 . PHE . 1787 1
47 . THR . 1787 1
48 . TYR . 1787 1
49 . THR . 1787 1
50 . ASP . 1787 1
51 . ALA . 1787 1
52 . ASN . 1787 1
53 . LYS . 1787 1
54 . ASN . 1787 1
55 . LYS . 1787 1
56 . GLY . 1787 1
57 . ILE . 1787 1
58 . THR . 1787 1
59 . TRP . 1787 1
60 . LYS . 1787 1
61 . GLU . 1787 1
62 . GLU . 1787 1
63 . THR . 1787 1
64 . LEU . 1787 1
65 . MET . 1787 1
66 . GLU . 1787 1
67 . TYR . 1787 1
68 . LEU . 1787 1
69 . GLU . 1787 1
70 . ASN . 1787 1
71 . PRO . 1787 1
72 . LYS . 1787 1
73 . LYS . 1787 1
74 . TYR . 1787 1
75 . ILE . 1787 1
76 . PRO . 1787 1
77 . GLY . 1787 1
78 . THR . 1787 1
79 . LYS . 1787 1
80 . MET . 1787 1
81 . ILE . 1787 1
82 . PHE . 1787 1
83 . ALA . 1787 1
84 . GLY . 1787 1
85 . ILE . 1787 1
86 . LYS . 1787 1
87 . LYS . 1787 1
88 . LYS . 1787 1
89 . THR . 1787 1
90 . GLU . 1787 1
91 . ARG . 1787 1
92 . GLU . 1787 1
93 . ASP . 1787 1
94 . LEU . 1787 1
95 . ILE . 1787 1
96 . ALA . 1787 1
97 . TYR . 1787 1
98 . LEU . 1787 1
99 . LYS . 1787 1
100 . LYS . 1787 1
101 . ALA . 1787 1
102 . THR . 1787 1
103 . ASN . 1787 1
104 . GLU . 1787 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. AAC 1 1 1787 1
. ASP 2 2 1787 1
. VAL 3 3 1787 1
. GLU 4 4 1787 1
. LYS 5 5 1787 1
. GLY 6 6 1787 1
. LYS 7 7 1787 1
. LYS 8 8 1787 1
. ILE 9 9 1787 1
. PHE 10 10 1787 1
. VAL 11 11 1787 1
. GLN 12 12 1787 1
. LYS 13 13 1787 1
. HEC 14 14 1787 1
. ALA 15 15 1787 1
. GLN 16 16 1787 1
. HEC 17 17 1787 1
. HIS 18 18 1787 1
. THR 19 19 1787 1
. VAL 20 20 1787 1
. GLU 21 21 1787 1
. LYS 22 22 1787 1
. GLY 23 23 1787 1
. GLY 24 24 1787 1
. LYS 25 25 1787 1
. HIS 26 26 1787 1
. LYS 27 27 1787 1
. THR 28 28 1787 1
. GLY 29 29 1787 1
. PRO 30 30 1787 1
. ASN 31 31 1787 1
. LEU 32 32 1787 1
. HIS 33 33 1787 1
. GLY 34 34 1787 1
. LEU 35 35 1787 1
. PHE 36 36 1787 1
. GLY 37 37 1787 1
. ARG 38 38 1787 1
. LYS 39 39 1787 1
. THR 40 40 1787 1
. GLY 41 41 1787 1
. GLN 42 42 1787 1
. ALA 43 43 1787 1
. PRO 44 44 1787 1
. GLY 45 45 1787 1
. PHE 46 46 1787 1
. THR 47 47 1787 1
. TYR 48 48 1787 1
. THR 49 49 1787 1
. ASP 50 50 1787 1
. ALA 51 51 1787 1
. ASN 52 52 1787 1
. LYS 53 53 1787 1
. ASN 54 54 1787 1
. LYS 55 55 1787 1
. GLY 56 56 1787 1
. ILE 57 57 1787 1
. THR 58 58 1787 1
. TRP 59 59 1787 1
. LYS 60 60 1787 1
. GLU 61 61 1787 1
. GLU 62 62 1787 1
. THR 63 63 1787 1
. LEU 64 64 1787 1
. MET 65 65 1787 1
. GLU 66 66 1787 1
. TYR 67 67 1787 1
. LEU 68 68 1787 1
. GLU 69 69 1787 1
. ASN 70 70 1787 1
. PRO 71 71 1787 1
. LYS 72 72 1787 1
. LYS 73 73 1787 1
. TYR 74 74 1787 1
. ILE 75 75 1787 1
. PRO 76 76 1787 1
. GLY 77 77 1787 1
. THR 78 78 1787 1
. LYS 79 79 1787 1
. MET 80 80 1787 1
. ILE 81 81 1787 1
. PHE 82 82 1787 1
. ALA 83 83 1787 1
. GLY 84 84 1787 1
. ILE 85 85 1787 1
. LYS 86 86 1787 1
. LYS 87 87 1787 1
. LYS 88 88 1787 1
. THR 89 89 1787 1
. GLU 90 90 1787 1
. ARG 91 91 1787 1
. GLU 92 92 1787 1
. ASP 93 93 1787 1
. LEU 94 94 1787 1
. ILE 95 95 1787 1
. ALA 96 96 1787 1
. TYR 97 97 1787 1
. LEU 98 98 1787 1
. LYS 99 99 1787 1
. LYS 100 100 1787 1
. ALA 101 101 1787 1
. THR 102 102 1787 1
. ASN 103 103 1787 1
. GLU 104 104 1787 1
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID 1787
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Subvariant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $cytochrome_c . 9796 organism . 'Equus caballus' Horse . . Eukaryota Metazoa Equus caballus . . . . heart . . . . . . . . . . . . . . . . 1787 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source
_Entity_experimental_src_list.Entry_ID 1787
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $cytochrome_c . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1787 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_AAC
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_AAC
_Chem_comp.Entry_ID 1787
_Chem_comp.ID AAC
_Chem_comp.Provenance PDB
_Chem_comp.Name 'ACETYLAMINO-ACETIC ACID'
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code AAC
_Chem_comp.PDB_code AAC
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-16
_Chem_comp.Modified_date 2011-12-14
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code AAC
_Chem_comp.Number_atoms_all 15
_Chem_comp.Number_atoms_nh 8
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C4 H7 N O3'
_Chem_comp.Formula_weight 117.103
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1QD8
_Chem_comp.Processing_site EBI
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
CC(=O)NCC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 1787 AAC
CC(=O)NCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 1787 AAC
CC(=O)NCC(O)=O SMILES CACTVS 3.341 1787 AAC
CC(=O)NCC(O)=O SMILES_CANONICAL CACTVS 3.341 1787 AAC
InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) InChI InChI 1.03 1787 AAC
O=C(NCC(=O)O)C SMILES ACDLabs 10.04 1787 AAC
OKJIRPAQVSHGFK-UHFFFAOYSA-N InChIKey InChI 1.03 1787 AAC
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'2-acetamidoethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 1787 AAC
N-acetylglycine 'SYSTEMATIC NAME' ACDLabs 10.04 1787 AAC
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -8.833 . 8.436 . 3.956 . -0.063 0.000 -1.833 1 . 1787 AAC
C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -8.596 . 9.606 . 3.027 . 0.650 0.000 -0.505 2 . 1787 AAC
C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -9.011 . 9.553 . 0.641 . 0.075 0.000 1.862 3 . 1787 AAC
C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -8.437 . 9.175 . -0.709 . -0.937 0.000 2.977 4 . 1787 AAC
N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -8.289 . 9.269 . 1.706 . -0.335 0.000 0.578 5 . 1787 AAC
O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -9.562 . 8.623 . 4.985 . 0.642 0.000 -2.974 6 . 1787 AAC
O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -8.296 . 7.314 . 3.675 . -1.271 0.000 -1.869 7 . 1787 AAC
O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -10.064 . 10.166 . 0.749 . 1.260 0.000 2.119 8 . 1787 AAC
HC21 HC21 HC21 1HC2 . H . . N 0 . . . 0 no no . . . . -9.470 . 10.297 . 3.052 . 1.274 0.890 -0.429 9 . 1787 AAC
HC22 HC22 HC22 2HC2 . H . . N 0 . . . 0 no no . . . . -7.806 . 10.272 . 3.445 . 1.274 -0.890 -0.429 10 . 1787 AAC
HC41 HC41 HC41 1HC4 . H . . N 0 . . . 0 no no . . . . -9.048 . 9.415 . -1.610 . -0.421 0.000 3.937 11 . 1787 AAC
HC42 HC42 HC42 2HC4 . H . . N 0 . . . 0 no no . . . . -7.422 . 9.625 . -0.818 . -1.562 0.890 2.900 12 . 1787 AAC
HC43 HC43 HC43 3HC4 . H . . N 0 . . . 0 no no . . . . -8.184 . 8.089 . -0.712 . -1.562 -0.890 2.900 13 . 1787 AAC
HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . -7.434 . 8.753 . 1.493 . -1.282 0.000 0.372 14 . 1787 AAC
HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . -9.710 . 7.888 . 5.568 . 0.184 0.000 -3.826 15 . 1787 AAC
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING C1 C2 no N 1 . 1787 AAC
2 . SING C1 O1 no N 2 . 1787 AAC
3 . DOUB C1 O2 no N 3 . 1787 AAC
4 . SING C2 N1 no N 4 . 1787 AAC
5 . SING C2 HC21 no N 5 . 1787 AAC
6 . SING C2 HC22 no N 6 . 1787 AAC
7 . SING C3 C4 no N 7 . 1787 AAC
8 . SING C3 N1 no N 8 . 1787 AAC
9 . DOUB C3 O3 no N 9 . 1787 AAC
10 . SING C4 HC41 no N 10 . 1787 AAC
11 . SING C4 HC42 no N 11 . 1787 AAC
12 . SING C4 HC43 no N 12 . 1787 AAC
13 . SING N1 HN1 no N 13 . 1787 AAC
14 . SING O1 HO1 no N 14 . 1787 AAC
stop_
save_
save_chem_comp_HEC
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_HEC
_Chem_comp.Entry_ID 1787
_Chem_comp.ID HEC
_Chem_comp.Provenance PDB
_Chem_comp.Name 'HEME C'
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code HEC
_Chem_comp.PDB_code HEC
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-12-14
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code HEC
_Chem_comp.Number_atoms_all 77
_Chem_comp.Number_atoms_nh 43
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C34 H34 Fe N4 O4'
_Chem_comp.Formula_weight 618.503
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details 'not provided'
_Chem_comp.Ideal_coordinates_missing_flag yes
_Chem_comp.Model_coordinates_db_code 1DY7
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 1787 HEC
CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 1787 HEC
C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 1787 HEC
CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 1787 HEC
HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 1787 HEC
InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; InChI InChI 1.03 1787 HEC
O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 1787 HEC
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
{3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron 'SYSTEMATIC NAME' ACDLabs 10.04 1787 HEC
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
FE FE FE FE . FE . . N 0 . . . 0 no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 1787 HEC
CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 1787 HEC
CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 1787 HEC
CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 1787 HEC
CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 1787 HEC
NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 1787 HEC
C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 1787 HEC
C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 1787 HEC
C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 1787 HEC
C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 1787 HEC
CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 1787 HEC
CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 1787 HEC
CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 1787 HEC
CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 1787 HEC
O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 1787 HEC
O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 1787 HEC
NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 1787 HEC
C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 1787 HEC
C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 1787 HEC
C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 1787 HEC
C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 1787 HEC
CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 1787 HEC
CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 1787 HEC
CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 1787 HEC
NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 1787 HEC
C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 1787 HEC
C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 1787 HEC
C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 1787 HEC
C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 1787 HEC
CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 1787 HEC
CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 1787 HEC
CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 1787 HEC
ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 1787 HEC
C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 1787 HEC
C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 1787 HEC
C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 1787 HEC
C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 1787 HEC
CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 1787 HEC
CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 1787 HEC
CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 1787 HEC
CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 1787 HEC
O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 1787 HEC
O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 1787 HEC
HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 1787 HEC
HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 1787 HEC
HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 1787 HEC
HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 1787 HEC
HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 1787 HEC
HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 1787 HEC
HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 1787 HEC
HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 1787 HEC
HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 1787 HEC
HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 1787 HEC
HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 1787 HEC
H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 1787 HEC
HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 1787 HEC
HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 1787 HEC
HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 1787 HEC
HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 1787 HEC
HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 1787 HEC
HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 1787 HEC
HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 1787 HEC
HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 1787 HEC
HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 1787 HEC
HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 1787 HEC
HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 1787 HEC
HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 1787 HEC
HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 1787 HEC
HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 1787 HEC
HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 1787 HEC
HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 1787 HEC
HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 1787 HEC
HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 1787 HEC
HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 1787 HEC
HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 1787 HEC
HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 1787 HEC
H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 1787 HEC
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING FE NA no N 1 . 1787 HEC
2 . SING FE NB no N 2 . 1787 HEC
3 . SING FE NC no N 3 . 1787 HEC
4 . SING FE ND no N 4 . 1787 HEC
5 . DOUB CHA C1A no N 5 . 1787 HEC
6 . SING CHA C4D no N 6 . 1787 HEC
7 . SING CHA HHA no N 7 . 1787 HEC
8 . DOUB CHB C4A no N 8 . 1787 HEC
9 . SING CHB C1B no N 9 . 1787 HEC
10 . SING CHB HHB no N 10 . 1787 HEC
11 . DOUB CHC C4B no N 11 . 1787 HEC
12 . SING CHC C1C no N 12 . 1787 HEC
13 . SING CHC HHC no N 13 . 1787 HEC
14 . DOUB CHD C4C no N 14 . 1787 HEC
15 . SING CHD C1D no N 15 . 1787 HEC
16 . SING CHD HHD no N 16 . 1787 HEC
17 . SING NA C1A yes N 17 . 1787 HEC
18 . SING NA C4A yes N 18 . 1787 HEC
19 . SING C1A C2A yes N 19 . 1787 HEC
20 . DOUB C2A C3A yes N 20 . 1787 HEC
21 . SING C2A CAA no N 21 . 1787 HEC
22 . SING C3A C4A yes N 22 . 1787 HEC
23 . SING C3A CMA no N 23 . 1787 HEC
24 . SING CMA HMA1 no N 24 . 1787 HEC
25 . SING CMA HMA2 no N 25 . 1787 HEC
26 . SING CMA HMA3 no N 26 . 1787 HEC
27 . SING CAA CBA no N 27 . 1787 HEC
28 . SING CAA HAA1 no N 28 . 1787 HEC
29 . SING CAA HAA2 no N 29 . 1787 HEC
30 . SING CBA CGA no N 30 . 1787 HEC
31 . SING CBA HBA1 no N 31 . 1787 HEC
32 . SING CBA HBA2 no N 32 . 1787 HEC
33 . DOUB CGA O1A no N 33 . 1787 HEC
34 . SING CGA O2A no N 34 . 1787 HEC
35 . SING O2A H2A no N 35 . 1787 HEC
36 . SING NB C1B yes N 36 . 1787 HEC
37 . SING NB C4B yes N 37 . 1787 HEC
38 . DOUB C1B C2B yes N 38 . 1787 HEC
39 . SING C2B C3B yes N 39 . 1787 HEC
40 . SING C2B CMB no N 40 . 1787 HEC
41 . SING C3B C4B yes N 41 . 1787 HEC
42 . DOUB C3B CAB no E 42 . 1787 HEC
43 . SING CMB HMB1 no N 43 . 1787 HEC
44 . SING CMB HMB2 no N 44 . 1787 HEC
45 . SING CMB HMB3 no N 45 . 1787 HEC
46 . SING CAB CBB no N 46 . 1787 HEC
47 . SING CAB HAB no N 47 . 1787 HEC
48 . SING CBB HBB1 no N 48 . 1787 HEC
49 . SING CBB HBB2 no N 49 . 1787 HEC
50 . SING CBB HBB3 no N 50 . 1787 HEC
51 . SING NC C1C yes N 51 . 1787 HEC
52 . SING NC C4C yes N 52 . 1787 HEC
53 . DOUB C1C C2C yes N 53 . 1787 HEC
54 . SING C2C C3C yes N 54 . 1787 HEC
55 . SING C2C CMC no N 55 . 1787 HEC
56 . SING C3C C4C yes N 56 . 1787 HEC
57 . DOUB C3C CAC no E 57 . 1787 HEC
58 . SING CMC HMC1 no N 58 . 1787 HEC
59 . SING CMC HMC2 no N 59 . 1787 HEC
60 . SING CMC HMC3 no N 60 . 1787 HEC
61 . SING CAC CBC no N 61 . 1787 HEC
62 . SING CAC HAC no N 62 . 1787 HEC
63 . SING CBC HBC1 no N 63 . 1787 HEC
64 . SING CBC HBC2 no N 64 . 1787 HEC
65 . SING CBC HBC3 no N 65 . 1787 HEC
66 . SING ND C1D yes N 66 . 1787 HEC
67 . SING ND C4D yes N 67 . 1787 HEC
68 . DOUB C1D C2D yes N 68 . 1787 HEC
69 . SING C2D C3D yes N 69 . 1787 HEC
70 . SING C2D CMD no N 70 . 1787 HEC
71 . DOUB C3D C4D yes N 71 . 1787 HEC
72 . SING C3D CAD no N 72 . 1787 HEC
73 . SING CMD HMD1 no N 73 . 1787 HEC
74 . SING CMD HMD2 no N 74 . 1787 HEC
75 . SING CMD HMD3 no N 75 . 1787 HEC
76 . SING CAD CBD no N 76 . 1787 HEC
77 . SING CAD HAD1 no N 77 . 1787 HEC
78 . SING CAD HAD2 no N 78 . 1787 HEC
79 . SING CBD CGD no N 79 . 1787 HEC
80 . SING CBD HBD1 no N 80 . 1787 HEC
81 . SING CBD HBD2 no N 81 . 1787 HEC
82 . DOUB CGD O1D no N 82 . 1787 HEC
83 . SING CGD O2D no N 83 . 1787 HEC
84 . SING O2D H2D no N 84 . 1787 HEC
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_one
_Sample.Sf_category sample
_Sample.Sf_framecode sample_one
_Sample.Entry_ID 1787
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
save_
#######################
# Sample conditions #
#######################
save_sample_condition_set_one
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_condition_set_one
_Sample_condition_list.Entry_ID 1787
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 4.6 . n/a 1787 1
temperature 298 . K 1787 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_list
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_list
_NMR_spectrometer.Entry_ID 1787
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details 'spectrometer information not available'
_NMR_spectrometer.Manufacturer unknown
_NMR_spectrometer.Model unknown
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 0
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 1787
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 1787 1
stop_
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID 1787
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 1787 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_par_set_one
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one
_Chem_shift_reference.Entry_ID 1787
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H . H2O/HDO . . . . . ppm 4.6 . . . . . . 1 $entry_citation . . 1 $entry_citation 1787 1
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
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one'
_Assigned_chem_shift_list.Entry_ID 1787
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. . 1 $sample_one . 1787 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 18 18 HIS HB2 H 1 14.27 . . 1 . . . . . . . . 1787 1
2 . 1 1 18 18 HIS HB3 H 1 14.27 . . 1 . . . . . . . . 1787 1
3 . 1 1 30 30 PRO HD2 H 1 -6.52 . . 1 . . . . . . . . 1787 1
4 . 1 1 30 30 PRO HD3 H 1 -6.52 . . 1 . . . . . . . . 1787 1
5 . 1 1 68 68 LEU HD11 H 1 -2.89 . . 1 . . . . . . . . 1787 1
6 . 1 1 68 68 LEU HD12 H 1 -2.89 . . 1 . . . . . . . . 1787 1
7 . 1 1 68 68 LEU HD13 H 1 -2.89 . . 1 . . . . . . . . 1787 1
8 . 1 1 68 68 LEU HD21 H 1 -2.89 . . 1 . . . . . . . . 1787 1
9 . 1 1 68 68 LEU HD22 H 1 -2.89 . . 1 . . . . . . . . 1787 1
10 . 1 1 68 68 LEU HD23 H 1 -2.89 . . 1 . . . . . . . . 1787 1
11 . 1 1 80 80 MET HG2 H 1 -28.14 . . 1 . . . . . . . . 1787 1
12 . 1 1 80 80 MET HG3 H 1 -28.14 . . 1 . . . . . . . . 1787 1
13 . 1 1 80 80 MET HE1 H 1 -24.35 . . 1 . . . . . . . . 1787 1
14 . 1 1 80 80 MET HE2 H 1 -24.35 . . 1 . . . . . . . . 1787 1
15 . 1 1 80 80 MET HE3 H 1 -24.35 . . 1 . . . . . . . . 1787 1
stop_
save_