data_2935 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2935 _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. . 2935 2 Gerd 'La Mar' . N. . 2935 3 Fuu-Yau Shiau . . . 2935 4 Kevin Smith . M. . 2935 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2935 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 1 2935 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' 2935 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2935 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2935 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2935 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2935 _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. . 2935 1 2 Gerd 'La Mar' . N. . 2935 1 3 Fuu-Yau Shiau . . . 2935 1 4 Kevin Smith . M. . 2935 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_myoglobin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_myoglobin _Assembly.Entry_ID 2935 _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 . . . . . . . . . 2935 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID myoglobin system 2935 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_myoglobin _Entity.Sf_category entity _Entity.Sf_framecode myoglobin _Entity.Entry_ID 2935 _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 . . . . 2935 1 2 no BMRB 1030 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 2935 1 3 no BMRB 1031 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 2935 1 4 no BMRB 1032 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 2935 1 5 no BMRB 1033 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 2935 1 6 no BMRB 1202 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 2935 1 7 no BMRB 1203 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 2935 1 8 no BMRB 1205 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 2935 1 9 no BMRB 17057 . Mb . . . . . 100.00 154 99.35 100.00 3.21e-103 . . . . 2935 1 10 no BMRB 17116 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 11 no BMRB 2936 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 2935 1 12 no PDB 1AZI . "Myoglobin (Horse Heart) Recombinant Wild-Type Complexed With Azide" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 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 . . . . 2935 1 14 no PDB 1DWR . "Myoglobin (Horse Heart) Wild-Type Complexed With Co" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 15 no PDB 1DWS . "Photolyzed Carbonmonoxy Myoglobin (Horse Heart)" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 16 no PDB 1DWT . "Photorelaxed Horse Heart Myoglobin Co Complex" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 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 . . . . 2935 1 18 no PDB 1HRM . "The Proximal Ligand Variant His93tyr Of Horse Heart Myoglobin" . . . . . 100.00 153 98.69 100.00 1.48e-102 . . . . 2935 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 . . . . 2935 1 20 no PDB 1NPF . "Myoglobin (Horse Heart) Wild-Type Complexed With Nitric Oxide" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 21 no PDB 1NPG . "Myoglobin (Horse Heart) Wild-Type Complexed With Nitrosoethane" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 22 no PDB 1NZ2 . "K45e Variant Of Horse Heart Myoglobin" . . . . . 100.00 153 98.69 100.00 1.43e-102 . . . . 2935 1 23 no PDB 1NZ3 . "K45e-K63e Variant Of Horse Heart Myoglobin" . . . . . 100.00 153 98.04 100.00 5.15e-102 . . . . 2935 1 24 no PDB 1NZ4 . "The Horse Heart Myoglobin Variant K45eK63E COMPLEXED WITH Cadmium" . . . . . 100.00 153 98.04 100.00 5.15e-102 . . . . 2935 1 25 no PDB 1NZ5 . "The Horse Heart Myoglobin Variant K45eK63E COMPLEXED WITH Manganese" . . . . . 100.00 153 98.04 100.00 5.15e-102 . . . . 2935 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 . . . . 2935 1 27 no PDB 1WLA . "Myoglobin (horse Heart) Recombinant Wild-type" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 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 . . . . 2935 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 . . . . 2935 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 . . . . 2935 1 31 no PDB 1YMC . "Three-Dimensional Structure Of Cyanomet-Sulfmyoglobin C" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 32 no PDB 2FRF . "Horse Heart Myoglobin, Nitrite Adduct, Crystal Soak" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 33 no PDB 2FRI . "Horse Heart Myoglobin, Nitrite Adduct, Co-crystallized" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 34 no PDB 2FRJ . "Nitrosyl Horse Heart Myoglobin, NitriteDITHIONITE METHOD" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 35 no PDB 2FRK . "Nitrosyl Horse Heart Myoglobin, Nitric Oxide Gas Method" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 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 . . . . 2935 1 37 no PDB 2NSR . "Nitromethane Modified Horse Heart Myoglobin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 38 no PDB 2NSS . "Nitrobenzene Modified Horse Heart Myoglobin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 39 no PDB 2O58 . "Horse Heart Met Manganese Myoglobin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 40 no PDB 2O5B . "Manganese Horse Heart Myoglobin, Reduced" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 41 no PDB 2O5L . "Manganese Horse Heart Myoglobin, Methanol Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 42 no PDB 2O5M . "Manganese Horse Heart Myoglobin, Azide Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 43 no PDB 2O5O . "Manganese Horse Heart Myoglobin, Nitrite Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 44 no PDB 2O5Q . "Manganese Horse Heart Myoglobin, Nitric Oxide Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 45 no PDB 2O5S . "Cobalt Horse Heart Myoglobin, Nitrite Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 46 no PDB 2O5T . "Cobalt Horse Heart Myoglobin, Oxidized" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 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 . . . . 2935 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 . . . . 2935 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 . . . . 2935 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 . . . . 2935 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 . . . . 2935 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 . . . . 2935 1 53 no PDB 2V1K . "Crystal Structure Of Ferrous Deoxymyoglobin At Ph 6.8" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 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 . . . . 2935 1 55 no PDB 2VLY . "Crystal Structure Of Myoglobin Compound Iii (Radiation- Induced)" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 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 . . . . 2935 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 . . . . 2935 1 58 no PDB 3BA2 . "Cyanide Bound Chlorin Substituted Myoglobin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 59 no PDB 3HC9 . "Ferric Horse Heart Myoglobin; H64v Mutant" . . . . . 100.00 153 98.69 99.35 8.60e-102 . . . . 2935 1 60 no PDB 3HEN . "Ferric Horse Heart Myoglobin; H64vV67R MUTANT" . . . . . 100.00 153 98.04 98.69 8.62e-101 . . . . 2935 1 61 no PDB 3HEO . "Ferric Horse Heart Myoglobin; H64vV67R MUTANT, NITRITE Modified" . . . . . 100.00 153 98.04 98.69 8.62e-101 . . . . 2935 1 62 no PDB 3HEP . "Ferric Horse Heart Myoglobin; H64v Mutant, Nitrite Modified" . . . . . 100.00 153 98.69 99.35 8.60e-102 . . . . 2935 1 63 no PDB 3LR7 . "Ferric Horse Heart Myoglobin, Nitrite Adduct" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 64 no PDB 3LR9 . "X-Ray Photogenerated Ferrous Horse Heart Myoglobin, Nitrite Adduct" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 65 no PDB 3RJ6 . "Crystal Structure Of Horse Heart Ferric Myoglobin; K45eK63EK96E Mutant" . . . . . 100.00 153 97.39 100.00 1.97e-101 . . . . 2935 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 . . . . 2935 1 67 no PDB 3V2V . "Nitrite Bound Chlorin Substituted Myoglobin- Method 1" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 68 no PDB 3V2Z . "Nitrite Bound Chlorin Substituted Myoglobin- Method 2" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 69 no PDB 3VAU . "Myoglobin Nitrite Structure: Nitriheme Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 1 70 no PDB 3VM9 . "Dimeric Horse Myoglobin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 2935 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 . . . . 2935 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 . . . . 2935 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 . . . . 2935 1 74 no PDB 3WYO . "Heterodimeric Myoglobin Formed By Domain Swapping" . . . . . 100.00 153 98.04 99.35 7.88e-102 . . . . 2935 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 . . . . 2935 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 . . . . 2935 1 77 no PDB 5CMV . "Ultrafast Dynamics In Myoglobin: Dark-state, Co-ligated Structure" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2935 1 78 no PDB 5CN4 . "Ultrafast Dynamics In Myoglobin: -0.1 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2935 1 79 no PDB 5CN5 . "Ultrafast Dynamics In Myoglobin: 0 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2935 1 80 no PDB 5CN6 . "Ultrafast Dynamics In Myoglobin: 0.1 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2935 1 81 no PDB 5CN7 . "Ultrafast Dynamics In Myoglobin: 0.2 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2935 1 82 no PDB 5CN8 . "Ultrafast Dynamics In Myoglobin: 0.3 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2935 1 83 no PDB 5CN9 . "Ultrafast Dynamics In Myoglobin: 0.4 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2935 1 84 no PDB 5CNB . "Ultrafast Dynamics In Myoglobin: 0.5 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2935 1 85 no PDB 5CNC . "Ultrafast Dynamics In Myoglobin: 0.6 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2935 1 86 no PDB 5CND . "Ultrafast Dynamics In Myoglobin: 3 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2935 1 87 no PDB 5CNE . "Ultrafast Dynamics In Myoglobin: 10 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2935 1 88 no PDB 5CNF . "Ultrafast Dynamics In Myoglobin: 50 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2935 1 89 no PDB 5CNG . "Ultrafast Dynamics In Myoglobin: 150 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2935 1 90 no PDB 5D5R . "Horse-heart Myoglobin - Deoxy State" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 2935 1 91 no REF NP_001157488 . "myoglobin [Equus caballus]" . . . . . 100.00 154 99.35 100.00 3.21e-103 . . . . 2935 1 92 no REF XP_008542050 . "PREDICTED: myoglobin [Equus przewalskii]" . . . . . 100.00 154 99.35 100.00 3.21e-103 . . . . 2935 1 93 no SP P68082 . "RecName: Full=Myoglobin" . . . . . 100.00 154 99.35 100.00 3.21e-103 . . . . 2935 1 94 no SP P68083 . "RecName: Full=Myoglobin" . . . . . 100.00 154 99.35 100.00 3.21e-103 . . . . 2935 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID myoglobin common 2935 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 . 2935 1 2 . LEU . 2935 1 3 . SER . 2935 1 4 . ASP . 2935 1 5 . GLY . 2935 1 6 . GLU . 2935 1 7 . TRP . 2935 1 8 . GLN . 2935 1 9 . GLN . 2935 1 10 . VAL . 2935 1 11 . LEU . 2935 1 12 . ASN . 2935 1 13 . VAL . 2935 1 14 . TRP . 2935 1 15 . GLY . 2935 1 16 . LYS . 2935 1 17 . VAL . 2935 1 18 . GLU . 2935 1 19 . ALA . 2935 1 20 . ASP . 2935 1 21 . ILE . 2935 1 22 . ALA . 2935 1 23 . GLY . 2935 1 24 . HIS . 2935 1 25 . GLY . 2935 1 26 . GLN . 2935 1 27 . GLU . 2935 1 28 . VAL . 2935 1 29 . LEU . 2935 1 30 . ILE . 2935 1 31 . ARG . 2935 1 32 . LEU . 2935 1 33 . PHE . 2935 1 34 . THR . 2935 1 35 . GLY . 2935 1 36 . HIS . 2935 1 37 . PRO . 2935 1 38 . GLU . 2935 1 39 . THR . 2935 1 40 . LEU . 2935 1 41 . GLU . 2935 1 42 . LYS . 2935 1 43 . PHE . 2935 1 44 . ASP . 2935 1 45 . LYS . 2935 1 46 . PHE . 2935 1 47 . LYS . 2935 1 48 . HIS . 2935 1 49 . LEU . 2935 1 50 . LYS . 2935 1 51 . THR . 2935 1 52 . GLU . 2935 1 53 . ALA . 2935 1 54 . GLU . 2935 1 55 . MET . 2935 1 56 . LYS . 2935 1 57 . ALA . 2935 1 58 . SER . 2935 1 59 . GLU . 2935 1 60 . ASP . 2935 1 61 . LEU . 2935 1 62 . LYS . 2935 1 63 . LYS . 2935 1 64 . HIS . 2935 1 65 . GLY . 2935 1 66 . THR . 2935 1 67 . VAL . 2935 1 68 . VAL . 2935 1 69 . LEU . 2935 1 70 . THR . 2935 1 71 . ALA . 2935 1 72 . LEU . 2935 1 73 . GLY . 2935 1 74 . GLY . 2935 1 75 . ILE . 2935 1 76 . LEU . 2935 1 77 . LYS . 2935 1 78 . LYS . 2935 1 79 . LYS . 2935 1 80 . GLY . 2935 1 81 . HIS . 2935 1 82 . HIS . 2935 1 83 . GLU . 2935 1 84 . ALA . 2935 1 85 . GLU . 2935 1 86 . LEU . 2935 1 87 . LYS . 2935 1 88 . PRO . 2935 1 89 . LEU . 2935 1 90 . ALA . 2935 1 91 . GLN . 2935 1 92 . SER . 2935 1 93 . HIS . 2935 1 94 . ALA . 2935 1 95 . THR . 2935 1 96 . LYS . 2935 1 97 . HIS . 2935 1 98 . LYS . 2935 1 99 . ILE . 2935 1 100 . PRO . 2935 1 101 . ILE . 2935 1 102 . LYS . 2935 1 103 . TYR . 2935 1 104 . LEU . 2935 1 105 . GLU . 2935 1 106 . PHE . 2935 1 107 . ILE . 2935 1 108 . SER . 2935 1 109 . ASP . 2935 1 110 . ALA . 2935 1 111 . ILE . 2935 1 112 . ILE . 2935 1 113 . HIS . 2935 1 114 . VAL . 2935 1 115 . LEU . 2935 1 116 . HIS . 2935 1 117 . SER . 2935 1 118 . LYS . 2935 1 119 . HIS . 2935 1 120 . PRO . 2935 1 121 . GLY . 2935 1 122 . ASN . 2935 1 123 . PHE . 2935 1 124 . GLY . 2935 1 125 . ALA . 2935 1 126 . ASP . 2935 1 127 . ALA . 2935 1 128 . GLN . 2935 1 129 . GLY . 2935 1 130 . ALA . 2935 1 131 . MET . 2935 1 132 . THR . 2935 1 133 . LYS . 2935 1 134 . ALA . 2935 1 135 . LEU . 2935 1 136 . GLU . 2935 1 137 . LEU . 2935 1 138 . PHE . 2935 1 139 . ARG . 2935 1 140 . ASN . 2935 1 141 . ASP . 2935 1 142 . ILE . 2935 1 143 . ALA . 2935 1 144 . ALA . 2935 1 145 . LYS . 2935 1 146 . TYR . 2935 1 147 . LYS . 2935 1 148 . GLU . 2935 1 149 . LEU . 2935 1 150 . GLY . 2935 1 151 . PHE . 2935 1 152 . GLN . 2935 1 153 . GLY . 2935 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 2935 1 . LEU 2 2 2935 1 . SER 3 3 2935 1 . ASP 4 4 2935 1 . GLY 5 5 2935 1 . GLU 6 6 2935 1 . TRP 7 7 2935 1 . GLN 8 8 2935 1 . GLN 9 9 2935 1 . VAL 10 10 2935 1 . LEU 11 11 2935 1 . ASN 12 12 2935 1 . VAL 13 13 2935 1 . TRP 14 14 2935 1 . GLY 15 15 2935 1 . LYS 16 16 2935 1 . VAL 17 17 2935 1 . GLU 18 18 2935 1 . ALA 19 19 2935 1 . ASP 20 20 2935 1 . ILE 21 21 2935 1 . ALA 22 22 2935 1 . GLY 23 23 2935 1 . HIS 24 24 2935 1 . GLY 25 25 2935 1 . GLN 26 26 2935 1 . GLU 27 27 2935 1 . VAL 28 28 2935 1 . LEU 29 29 2935 1 . ILE 30 30 2935 1 . ARG 31 31 2935 1 . LEU 32 32 2935 1 . PHE 33 33 2935 1 . THR 34 34 2935 1 . GLY 35 35 2935 1 . HIS 36 36 2935 1 . PRO 37 37 2935 1 . GLU 38 38 2935 1 . THR 39 39 2935 1 . LEU 40 40 2935 1 . GLU 41 41 2935 1 . LYS 42 42 2935 1 . PHE 43 43 2935 1 . ASP 44 44 2935 1 . LYS 45 45 2935 1 . PHE 46 46 2935 1 . LYS 47 47 2935 1 . HIS 48 48 2935 1 . LEU 49 49 2935 1 . LYS 50 50 2935 1 . THR 51 51 2935 1 . GLU 52 52 2935 1 . ALA 53 53 2935 1 . GLU 54 54 2935 1 . MET 55 55 2935 1 . LYS 56 56 2935 1 . ALA 57 57 2935 1 . SER 58 58 2935 1 . GLU 59 59 2935 1 . ASP 60 60 2935 1 . LEU 61 61 2935 1 . LYS 62 62 2935 1 . LYS 63 63 2935 1 . HIS 64 64 2935 1 . GLY 65 65 2935 1 . THR 66 66 2935 1 . VAL 67 67 2935 1 . VAL 68 68 2935 1 . LEU 69 69 2935 1 . THR 70 70 2935 1 . ALA 71 71 2935 1 . LEU 72 72 2935 1 . GLY 73 73 2935 1 . GLY 74 74 2935 1 . ILE 75 75 2935 1 . LEU 76 76 2935 1 . LYS 77 77 2935 1 . LYS 78 78 2935 1 . LYS 79 79 2935 1 . GLY 80 80 2935 1 . HIS 81 81 2935 1 . HIS 82 82 2935 1 . GLU 83 83 2935 1 . ALA 84 84 2935 1 . GLU 85 85 2935 1 . LEU 86 86 2935 1 . LYS 87 87 2935 1 . PRO 88 88 2935 1 . LEU 89 89 2935 1 . ALA 90 90 2935 1 . GLN 91 91 2935 1 . SER 92 92 2935 1 . HIS 93 93 2935 1 . ALA 94 94 2935 1 . THR 95 95 2935 1 . LYS 96 96 2935 1 . HIS 97 97 2935 1 . LYS 98 98 2935 1 . ILE 99 99 2935 1 . PRO 100 100 2935 1 . ILE 101 101 2935 1 . LYS 102 102 2935 1 . TYR 103 103 2935 1 . LEU 104 104 2935 1 . GLU 105 105 2935 1 . PHE 106 106 2935 1 . ILE 107 107 2935 1 . SER 108 108 2935 1 . ASP 109 109 2935 1 . ALA 110 110 2935 1 . ILE 111 111 2935 1 . ILE 112 112 2935 1 . HIS 113 113 2935 1 . VAL 114 114 2935 1 . LEU 115 115 2935 1 . HIS 116 116 2935 1 . SER 117 117 2935 1 . LYS 118 118 2935 1 . HIS 119 119 2935 1 . PRO 120 120 2935 1 . GLY 121 121 2935 1 . ASN 122 122 2935 1 . PHE 123 123 2935 1 . GLY 124 124 2935 1 . ALA 125 125 2935 1 . ASP 126 126 2935 1 . ALA 127 127 2935 1 . GLN 128 128 2935 1 . GLY 129 129 2935 1 . ALA 130 130 2935 1 . MET 131 131 2935 1 . THR 132 132 2935 1 . LYS 133 133 2935 1 . ALA 134 134 2935 1 . LEU 135 135 2935 1 . GLU 136 136 2935 1 . LEU 137 137 2935 1 . PHE 138 138 2935 1 . ARG 139 139 2935 1 . ASN 140 140 2935 1 . ASP 141 141 2935 1 . ILE 142 142 2935 1 . ALA 143 143 2935 1 . ALA 144 144 2935 1 . LYS 145 145 2935 1 . TYR 146 146 2935 1 . LYS 147 147 2935 1 . GLU 148 148 2935 1 . LEU 149 149 2935 1 . GLY 150 150 2935 1 . PHE 151 151 2935 1 . GLN 152 152 2935 1 . GLY 153 153 2935 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 2935 _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' . . . . . . . . . . . . . . . . 2935 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 2935 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2935 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2935 _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 2935 _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 2935 1 temperature 298 . K 2935 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 2935 _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 2935 _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' . . 2935 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 2935 _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 . . . . . . . . . . . . . . . . 2935 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 2935 _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 2935 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 2935 _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 . 2935 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 63.5 . . 1 . . . . . . . . 2935 1 stop_ save_