data_2936
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 2936
_Entry.Title
;
1H NMR Study of the Molecular and Electronic Structure of Paramagnetic Iron
Chlorin Complexes of Myoglobin: Dynamic Heterogeneity of the Heme Pocket
;
_Entry.Type macromolecule
_Entry.Version_type update
_Entry.Submission_date 1995-07-31
_Entry.Accession_date 1996-03-25
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination BMRB
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 2.1
_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 Kelly Keating . A. . 2936
2 Gerd 'La Mar' . N. . 2936
3 Fuu-Yau Shiau . . . 2936
4 Kevin Smith . M. . 2936
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 2936
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 1 2936
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
4 . . 2010-06-17 . revision BMRB 'Complete natural source information' 2936
3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2936
2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2936
1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2936
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 2936
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation
;
Keating, Kelly A., La Mar, Gerd N., Shiau, Fuu-Yau, Smith, Kevin M.,
"1H NMR Study of the Molecular and Electronic Structure of Paramagnetic
Iron Chlorin Complexes of Myoglobin: Dynamic Heterogeneity of the Heme
Pocket,"
J. Am. Chem. Soc. 114 (16), 6513-6520 (1992).
;
_Citation.Title
;
1H NMR Study of the Molecular and Electronic Structure of Paramagnetic Iron
Chlorin Complexes of Myoglobin: Dynamic Heterogeneity of the Heme Pocket
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Am. Chem. Soc.'
_Citation.Journal_name_full .
_Citation.Journal_volume 114
_Citation.Journal_issue 16
_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 6513
_Citation.Page_last 6520
_Citation.Year 1992
_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 Kelly Keating . A. . 2936 1
2 Gerd 'La Mar' . N. . 2936 1
3 Fuu-Yau Shiau . . . 2936 1
4 Kevin Smith . M. . 2936 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_myoglobin
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_myoglobin
_Assembly.Entry_ID 2936
_Assembly.ID 1
_Assembly.Name myoglobin
_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 myoglobin 1 $myoglobin . . . . . . . . . 2936 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
myoglobin system 2936 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_myoglobin
_Entity.Sf_category entity
_Entity.Sf_framecode myoglobin
_Entity.Entry_ID 2936
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name myoglobin
_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
;
GLSDGEWQQVLNVWGKVEAD
IAGHGQEVLIRLFTGHPETL
EKFDKFKHLKTEAEMKASED
LKKHGTVVLTALGGILKKKG
HHEAELKPLAQSHATKHKIP
IKYLEFISDAIIHVLHSKHP
GNFGADAQGAMTKALELFRN
DIAAKYKELGFQG
;
_Entity.Polymer_seq_one_letter_code
;
GLSDGEWQQVLNVWGKVEAD
IAGHGQEVLIRLFTGHPETL
EKFDKFKHLKTEAEMKASED
LKKHGTVVLTALGGILKKKG
HHEAELKPLAQSHATKHKIP
IKYLEFISDAIIHVLHSKHP
GNFGADAQGAMTKALELFRN
DIAAKYKELGFQG
;
_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 153
_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 1028 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 2936 1
2 no BMRB 1030 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 2936 1
3 no BMRB 1031 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 2936 1
4 no BMRB 1032 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 2936 1
5 no BMRB 1033 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 2936 1
6 no BMRB 1202 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 2936 1
7 no BMRB 1203 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 2936 1
8 no BMRB 1205 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 2936 1
9 no BMRB 17057 . Mb . . . . . 100.00 154 99.35 100.00 3.21e-103 . . . . 2936 1
10 no BMRB 17116 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
11 no BMRB 2935 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 2936 1
12 no PDB 1AZI . "Myoglobin (Horse Heart) Recombinant Wild-Type Complexed With Azide" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
13 no PDB 1BJE . "H64t Variant Of Myoglobin (Horse Heart) Recombinant Wild- Type Complexed With Azide" . . . . . 100.00 153 98.69 99.35 5.32e-102 . . . . 2936 1
14 no PDB 1DWR . "Myoglobin (Horse Heart) Wild-Type Complexed With Co" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
15 no PDB 1DWS . "Photolyzed Carbonmonoxy Myoglobin (Horse Heart)" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
16 no PDB 1DWT . "Photorelaxed Horse Heart Myoglobin Co Complex" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
17 no PDB 1GJN . "Hydrogen Peroxide Derived Myoglobin Compound Ii At Ph 5.2" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
18 no PDB 1HRM . "The Proximal Ligand Variant His93tyr Of Horse Heart Myoglobin" . . . . . 100.00 153 98.69 100.00 1.48e-102 . . . . 2936 1
19 no PDB 1HSY . "Origin Of The Ph-Dependent Spectroscopic Properties Of Pentacoordinate Metmyoglobin Variants" . . . . . 100.00 153 98.69 99.35 5.32e-102 . . . . 2936 1
20 no PDB 1NPF . "Myoglobin (Horse Heart) Wild-Type Complexed With Nitric Oxide" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
21 no PDB 1NPG . "Myoglobin (Horse Heart) Wild-Type Complexed With Nitrosoethane" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
22 no PDB 1NZ2 . "K45e Variant Of Horse Heart Myoglobin" . . . . . 100.00 153 98.69 100.00 1.43e-102 . . . . 2936 1
23 no PDB 1NZ3 . "K45e-K63e Variant Of Horse Heart Myoglobin" . . . . . 100.00 153 98.04 100.00 5.15e-102 . . . . 2936 1
24 no PDB 1NZ4 . "The Horse Heart Myoglobin Variant K45eK63E COMPLEXED WITH Cadmium" . . . . . 100.00 153 98.04 100.00 5.15e-102 . . . . 2936 1
25 no PDB 1NZ5 . "The Horse Heart Myoglobin Variant K45eK63E COMPLEXED WITH Manganese" . . . . . 100.00 153 98.04 100.00 5.15e-102 . . . . 2936 1
26 no PDB 1RSE . "Myoglobin (horse Heart) Mutant With Ser 92 Replaced By Asp (s92d)" . . . . . 100.00 153 98.69 99.35 2.53e-102 . . . . 2936 1
27 no PDB 1WLA . "Myoglobin (horse Heart) Recombinant Wild-type" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
28 no PDB 1XCH . "Myoglobin (Horse Heart) Mutant With Leu 104 Replaced By Asn (L104n)" . . . . . 100.00 153 98.69 99.35 3.71e-102 . . . . 2936 1
29 no PDB 1YMA . "Structural Characterization Of Heme Ligation In The His64-- >tyr Variant Of Myoglobin" . . . . . 100.00 153 98.69 100.00 1.48e-102 . . . . 2936 1
30 no PDB 1YMB . "High Resolution Study Of The Three-Dimensional Structure Of Horse Heart Metmyoglobin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
31 no PDB 1YMC . "Three-Dimensional Structure Of Cyanomet-Sulfmyoglobin C" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
32 no PDB 2FRF . "Horse Heart Myoglobin, Nitrite Adduct, Crystal Soak" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
33 no PDB 2FRI . "Horse Heart Myoglobin, Nitrite Adduct, Co-crystallized" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
34 no PDB 2FRJ . "Nitrosyl Horse Heart Myoglobin, NitriteDITHIONITE METHOD" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
35 no PDB 2FRK . "Nitrosyl Horse Heart Myoglobin, Nitric Oxide Gas Method" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
36 no PDB 2IN4 . "Crystal Structure Of Myoglobin With Charge Neutralized Heme, Zndmb-Dme" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
37 no PDB 2NSR . "Nitromethane Modified Horse Heart Myoglobin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
38 no PDB 2NSS . "Nitrobenzene Modified Horse Heart Myoglobin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
39 no PDB 2O58 . "Horse Heart Met Manganese Myoglobin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
40 no PDB 2O5B . "Manganese Horse Heart Myoglobin, Reduced" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
41 no PDB 2O5L . "Manganese Horse Heart Myoglobin, Methanol Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
42 no PDB 2O5M . "Manganese Horse Heart Myoglobin, Azide Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
43 no PDB 2O5O . "Manganese Horse Heart Myoglobin, Nitrite Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
44 no PDB 2O5Q . "Manganese Horse Heart Myoglobin, Nitric Oxide Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
45 no PDB 2O5S . "Cobalt Horse Heart Myoglobin, Nitrite Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
46 no PDB 2O5T . "Cobalt Horse Heart Myoglobin, Oxidized" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
47 no PDB 2V1E . "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 6.8" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
48 no PDB 2V1F . "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 8.7" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
49 no PDB 2V1G . "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 5.2" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
50 no PDB 2V1H . "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 5.2" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
51 no PDB 2V1I . "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 6.8" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
52 no PDB 2V1J . "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 8.7" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
53 no PDB 2V1K . "Crystal Structure Of Ferrous Deoxymyoglobin At Ph 6.8" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
54 no PDB 2VLX . "Crystal Structure Of Peroxymyoglobin Generated By Cryoradiolytic Reduction Of Myoglobin Compound Iii" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
55 no PDB 2VLY . "Crystal Structure Of Myoglobin Compound Iii (Radiation- Induced)" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
56 no PDB 2VLZ . "Crystal Structure Of Peroxymyoglobin Generated By Cryoradiolytic Reduction Of Myoglobin Compound Iii" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
57 no PDB 2VM0 . "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii Generated After Annealing Of Peroxymyoglobin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
58 no PDB 3BA2 . "Cyanide Bound Chlorin Substituted Myoglobin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
59 no PDB 3HC9 . "Ferric Horse Heart Myoglobin; H64v Mutant" . . . . . 100.00 153 98.69 99.35 8.60e-102 . . . . 2936 1
60 no PDB 3HEN . "Ferric Horse Heart Myoglobin; H64vV67R MUTANT" . . . . . 100.00 153 98.04 98.69 8.62e-101 . . . . 2936 1
61 no PDB 3HEO . "Ferric Horse Heart Myoglobin; H64vV67R MUTANT, NITRITE Modified" . . . . . 100.00 153 98.04 98.69 8.62e-101 . . . . 2936 1
62 no PDB 3HEP . "Ferric Horse Heart Myoglobin; H64v Mutant, Nitrite Modified" . . . . . 100.00 153 98.69 99.35 8.60e-102 . . . . 2936 1
63 no PDB 3LR7 . "Ferric Horse Heart Myoglobin, Nitrite Adduct" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
64 no PDB 3LR9 . "X-Ray Photogenerated Ferrous Horse Heart Myoglobin, Nitrite Adduct" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
65 no PDB 3RJ6 . "Crystal Structure Of Horse Heart Ferric Myoglobin; K45eK63EK96E Mutant" . . . . . 100.00 153 97.39 100.00 1.97e-101 . . . . 2936 1
66 no PDB 3RJN . "Horse Heart Myoglobin: D44kD60K MUTANT WITH ZINC (II) - Deuteroporphyrin Dimethyl Ester" . . . . . 100.00 153 98.04 98.69 4.83e-101 . . . . 2936 1
67 no PDB 3V2V . "Nitrite Bound Chlorin Substituted Myoglobin- Method 1" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
68 no PDB 3V2Z . "Nitrite Bound Chlorin Substituted Myoglobin- Method 2" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
69 no PDB 3VAU . "Myoglobin Nitrite Structure: Nitriheme Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
70 no PDB 3VM9 . "Dimeric Horse Myoglobin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
71 no PDB 3WFT . "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Cobalt(ii) Tetradehydrocorrin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
72 no PDB 3WFU . "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Cobalt(i) Tetradehydrocorrin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
73 no PDB 3WI8 . "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Manganese Porphycene" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2936 1
74 no PDB 3WYO . "Heterodimeric Myoglobin Formed By Domain Swapping" . . . . . 100.00 153 98.04 99.35 7.88e-102 . . . . 2936 1
75 no PDB 4DC7 . "Crystal Structure Of Myoglobin Exposed To Excessive Sonicc Imaging Laser Dose." . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2936 1
76 no PDB 4DC8 . "Crystal Structure Of Myoglobin Unexposed To Excessive Sonicc Imaging Laser Dose." . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2936 1
77 no PDB 5CMV . "Ultrafast Dynamics In Myoglobin: Dark-state, Co-ligated Structure" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2936 1
78 no PDB 5CN4 . "Ultrafast Dynamics In Myoglobin: -0.1 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2936 1
79 no PDB 5CN5 . "Ultrafast Dynamics In Myoglobin: 0 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2936 1
80 no PDB 5CN6 . "Ultrafast Dynamics In Myoglobin: 0.1 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2936 1
81 no PDB 5CN7 . "Ultrafast Dynamics In Myoglobin: 0.2 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2936 1
82 no PDB 5CN8 . "Ultrafast Dynamics In Myoglobin: 0.3 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2936 1
83 no PDB 5CN9 . "Ultrafast Dynamics In Myoglobin: 0.4 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2936 1
84 no PDB 5CNB . "Ultrafast Dynamics In Myoglobin: 0.5 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2936 1
85 no PDB 5CNC . "Ultrafast Dynamics In Myoglobin: 0.6 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2936 1
86 no PDB 5CND . "Ultrafast Dynamics In Myoglobin: 3 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2936 1
87 no PDB 5CNE . "Ultrafast Dynamics In Myoglobin: 10 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2936 1
88 no PDB 5CNF . "Ultrafast Dynamics In Myoglobin: 50 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2936 1
89 no PDB 5CNG . "Ultrafast Dynamics In Myoglobin: 150 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2936 1
90 no PDB 5D5R . "Horse-heart Myoglobin - Deoxy State" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2936 1
91 no REF NP_001157488 . "myoglobin [Equus caballus]" . . . . . 100.00 154 99.35 100.00 3.21e-103 . . . . 2936 1
92 no REF XP_008542050 . "PREDICTED: myoglobin [Equus przewalskii]" . . . . . 100.00 154 99.35 100.00 3.21e-103 . . . . 2936 1
93 no SP P68082 . "RecName: Full=Myoglobin" . . . . . 100.00 154 99.35 100.00 3.21e-103 . . . . 2936 1
94 no SP P68083 . "RecName: Full=Myoglobin" . . . . . 100.00 154 99.35 100.00 3.21e-103 . . . . 2936 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
myoglobin common 2936 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 . GLY . 2936 1
2 . LEU . 2936 1
3 . SER . 2936 1
4 . ASP . 2936 1
5 . GLY . 2936 1
6 . GLU . 2936 1
7 . TRP . 2936 1
8 . GLN . 2936 1
9 . GLN . 2936 1
10 . VAL . 2936 1
11 . LEU . 2936 1
12 . ASN . 2936 1
13 . VAL . 2936 1
14 . TRP . 2936 1
15 . GLY . 2936 1
16 . LYS . 2936 1
17 . VAL . 2936 1
18 . GLU . 2936 1
19 . ALA . 2936 1
20 . ASP . 2936 1
21 . ILE . 2936 1
22 . ALA . 2936 1
23 . GLY . 2936 1
24 . HIS . 2936 1
25 . GLY . 2936 1
26 . GLN . 2936 1
27 . GLU . 2936 1
28 . VAL . 2936 1
29 . LEU . 2936 1
30 . ILE . 2936 1
31 . ARG . 2936 1
32 . LEU . 2936 1
33 . PHE . 2936 1
34 . THR . 2936 1
35 . GLY . 2936 1
36 . HIS . 2936 1
37 . PRO . 2936 1
38 . GLU . 2936 1
39 . THR . 2936 1
40 . LEU . 2936 1
41 . GLU . 2936 1
42 . LYS . 2936 1
43 . PHE . 2936 1
44 . ASP . 2936 1
45 . LYS . 2936 1
46 . PHE . 2936 1
47 . LYS . 2936 1
48 . HIS . 2936 1
49 . LEU . 2936 1
50 . LYS . 2936 1
51 . THR . 2936 1
52 . GLU . 2936 1
53 . ALA . 2936 1
54 . GLU . 2936 1
55 . MET . 2936 1
56 . LYS . 2936 1
57 . ALA . 2936 1
58 . SER . 2936 1
59 . GLU . 2936 1
60 . ASP . 2936 1
61 . LEU . 2936 1
62 . LYS . 2936 1
63 . LYS . 2936 1
64 . HIS . 2936 1
65 . GLY . 2936 1
66 . THR . 2936 1
67 . VAL . 2936 1
68 . VAL . 2936 1
69 . LEU . 2936 1
70 . THR . 2936 1
71 . ALA . 2936 1
72 . LEU . 2936 1
73 . GLY . 2936 1
74 . GLY . 2936 1
75 . ILE . 2936 1
76 . LEU . 2936 1
77 . LYS . 2936 1
78 . LYS . 2936 1
79 . LYS . 2936 1
80 . GLY . 2936 1
81 . HIS . 2936 1
82 . HIS . 2936 1
83 . GLU . 2936 1
84 . ALA . 2936 1
85 . GLU . 2936 1
86 . LEU . 2936 1
87 . LYS . 2936 1
88 . PRO . 2936 1
89 . LEU . 2936 1
90 . ALA . 2936 1
91 . GLN . 2936 1
92 . SER . 2936 1
93 . HIS . 2936 1
94 . ALA . 2936 1
95 . THR . 2936 1
96 . LYS . 2936 1
97 . HIS . 2936 1
98 . LYS . 2936 1
99 . ILE . 2936 1
100 . PRO . 2936 1
101 . ILE . 2936 1
102 . LYS . 2936 1
103 . TYR . 2936 1
104 . LEU . 2936 1
105 . GLU . 2936 1
106 . PHE . 2936 1
107 . ILE . 2936 1
108 . SER . 2936 1
109 . ASP . 2936 1
110 . ALA . 2936 1
111 . ILE . 2936 1
112 . ILE . 2936 1
113 . HIS . 2936 1
114 . VAL . 2936 1
115 . LEU . 2936 1
116 . HIS . 2936 1
117 . SER . 2936 1
118 . LYS . 2936 1
119 . HIS . 2936 1
120 . PRO . 2936 1
121 . GLY . 2936 1
122 . ASN . 2936 1
123 . PHE . 2936 1
124 . GLY . 2936 1
125 . ALA . 2936 1
126 . ASP . 2936 1
127 . ALA . 2936 1
128 . GLN . 2936 1
129 . GLY . 2936 1
130 . ALA . 2936 1
131 . MET . 2936 1
132 . THR . 2936 1
133 . LYS . 2936 1
134 . ALA . 2936 1
135 . LEU . 2936 1
136 . GLU . 2936 1
137 . LEU . 2936 1
138 . PHE . 2936 1
139 . ARG . 2936 1
140 . ASN . 2936 1
141 . ASP . 2936 1
142 . ILE . 2936 1
143 . ALA . 2936 1
144 . ALA . 2936 1
145 . LYS . 2936 1
146 . TYR . 2936 1
147 . LYS . 2936 1
148 . GLU . 2936 1
149 . LEU . 2936 1
150 . GLY . 2936 1
151 . PHE . 2936 1
152 . GLN . 2936 1
153 . GLY . 2936 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
. GLY 1 1 2936 1
. LEU 2 2 2936 1
. SER 3 3 2936 1
. ASP 4 4 2936 1
. GLY 5 5 2936 1
. GLU 6 6 2936 1
. TRP 7 7 2936 1
. GLN 8 8 2936 1
. GLN 9 9 2936 1
. VAL 10 10 2936 1
. LEU 11 11 2936 1
. ASN 12 12 2936 1
. VAL 13 13 2936 1
. TRP 14 14 2936 1
. GLY 15 15 2936 1
. LYS 16 16 2936 1
. VAL 17 17 2936 1
. GLU 18 18 2936 1
. ALA 19 19 2936 1
. ASP 20 20 2936 1
. ILE 21 21 2936 1
. ALA 22 22 2936 1
. GLY 23 23 2936 1
. HIS 24 24 2936 1
. GLY 25 25 2936 1
. GLN 26 26 2936 1
. GLU 27 27 2936 1
. VAL 28 28 2936 1
. LEU 29 29 2936 1
. ILE 30 30 2936 1
. ARG 31 31 2936 1
. LEU 32 32 2936 1
. PHE 33 33 2936 1
. THR 34 34 2936 1
. GLY 35 35 2936 1
. HIS 36 36 2936 1
. PRO 37 37 2936 1
. GLU 38 38 2936 1
. THR 39 39 2936 1
. LEU 40 40 2936 1
. GLU 41 41 2936 1
. LYS 42 42 2936 1
. PHE 43 43 2936 1
. ASP 44 44 2936 1
. LYS 45 45 2936 1
. PHE 46 46 2936 1
. LYS 47 47 2936 1
. HIS 48 48 2936 1
. LEU 49 49 2936 1
. LYS 50 50 2936 1
. THR 51 51 2936 1
. GLU 52 52 2936 1
. ALA 53 53 2936 1
. GLU 54 54 2936 1
. MET 55 55 2936 1
. LYS 56 56 2936 1
. ALA 57 57 2936 1
. SER 58 58 2936 1
. GLU 59 59 2936 1
. ASP 60 60 2936 1
. LEU 61 61 2936 1
. LYS 62 62 2936 1
. LYS 63 63 2936 1
. HIS 64 64 2936 1
. GLY 65 65 2936 1
. THR 66 66 2936 1
. VAL 67 67 2936 1
. VAL 68 68 2936 1
. LEU 69 69 2936 1
. THR 70 70 2936 1
. ALA 71 71 2936 1
. LEU 72 72 2936 1
. GLY 73 73 2936 1
. GLY 74 74 2936 1
. ILE 75 75 2936 1
. LEU 76 76 2936 1
. LYS 77 77 2936 1
. LYS 78 78 2936 1
. LYS 79 79 2936 1
. GLY 80 80 2936 1
. HIS 81 81 2936 1
. HIS 82 82 2936 1
. GLU 83 83 2936 1
. ALA 84 84 2936 1
. GLU 85 85 2936 1
. LEU 86 86 2936 1
. LYS 87 87 2936 1
. PRO 88 88 2936 1
. LEU 89 89 2936 1
. ALA 90 90 2936 1
. GLN 91 91 2936 1
. SER 92 92 2936 1
. HIS 93 93 2936 1
. ALA 94 94 2936 1
. THR 95 95 2936 1
. LYS 96 96 2936 1
. HIS 97 97 2936 1
. LYS 98 98 2936 1
. ILE 99 99 2936 1
. PRO 100 100 2936 1
. ILE 101 101 2936 1
. LYS 102 102 2936 1
. TYR 103 103 2936 1
. LEU 104 104 2936 1
. GLU 105 105 2936 1
. PHE 106 106 2936 1
. ILE 107 107 2936 1
. SER 108 108 2936 1
. ASP 109 109 2936 1
. ALA 110 110 2936 1
. ILE 111 111 2936 1
. ILE 112 112 2936 1
. HIS 113 113 2936 1
. VAL 114 114 2936 1
. LEU 115 115 2936 1
. HIS 116 116 2936 1
. SER 117 117 2936 1
. LYS 118 118 2936 1
. HIS 119 119 2936 1
. PRO 120 120 2936 1
. GLY 121 121 2936 1
. ASN 122 122 2936 1
. PHE 123 123 2936 1
. GLY 124 124 2936 1
. ALA 125 125 2936 1
. ASP 126 126 2936 1
. ALA 127 127 2936 1
. GLN 128 128 2936 1
. GLY 129 129 2936 1
. ALA 130 130 2936 1
. MET 131 131 2936 1
. THR 132 132 2936 1
. LYS 133 133 2936 1
. ALA 134 134 2936 1
. LEU 135 135 2936 1
. GLU 136 136 2936 1
. LEU 137 137 2936 1
. PHE 138 138 2936 1
. ARG 139 139 2936 1
. ASN 140 140 2936 1
. ASP 141 141 2936 1
. ILE 142 142 2936 1
. ALA 143 143 2936 1
. ALA 144 144 2936 1
. LYS 145 145 2936 1
. TYR 146 146 2936 1
. LYS 147 147 2936 1
. GLU 148 148 2936 1
. LEU 149 149 2936 1
. GLY 150 150 2936 1
. PHE 151 151 2936 1
. GLN 152 152 2936 1
. GLY 153 153 2936 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 2936
_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 $myoglobin . 9796 organism . 'Equus caballus' Horse . . Eukaryota Metazoa Equus caballus . . . . 'skeletal muscle' . . . . . . . . . . . . . . . . 2936 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 2936
_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 $myoglobin . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2936 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_one
_Sample.Sf_category sample
_Sample.Sf_framecode sample_one
_Sample.Entry_ID 2936
_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 2936
_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 7 . na 2936 1
temperature 298 . K 2936 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 2936
_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 2936
_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' . . 2936 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 2936
_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 . . . . . . . . . . . . . . . . 2936 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 2936
_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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 2936 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 2936
_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 . 2936 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 93 93 HIS HD1 H 1 62.9 . . 1 . . . . . . . . 2936 1
stop_
save_