data_1033 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1033 _Entry.Title ; 1H NMR Study of the Role of Individual Heme Propionates in Modulating Structural and Dynamic Properties of the Heme Pocket in Myoglobin ; _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 Jon Hauksson . B. . 1033 2 Gerd 'La Mar' . N. . 1033 3 Ravindra Pandey . K. . 1033 4 Irene Rezzano . N. . 1033 5 Kevin Smith . M. . 1033 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1033 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 9 1033 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 . . 2010-06-14 . revision BMRB 'Complete natural source information' 1033 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1033 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1033 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1033 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1033 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Hauksson, Jon B., La Mar, Gerd N., Pandey, Ravindra K., Rezzano, Irene N., Smith, Kevin M., "1H NMR Study of the Role of Individual Heme Propionates in Modulating Structural and Dynamic Properties of the Heme Pocket in Myoglobin," J. Am. Chem. Soc. 112, 6198-6205 (1990). ; _Citation.Title ; 1H NMR Study of the Role of Individual Heme Propionates in Modulating Structural and Dynamic Properties of the Heme Pocket in Myoglobin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 112 _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 6198 _Citation.Page_last 6205 _Citation.Year 1990 _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 Jon Hauksson . B. . 1033 1 2 Gerd 'La Mar' . N. . 1033 1 3 Ravindra Pandey . K. . 1033 1 4 Irene Rezzano . N. . 1033 1 5 Kevin Smith . M. . 1033 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_myoglobin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_myoglobin _Assembly.Entry_ID 1033 _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 . . . . . . . . . 1033 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID myoglobin system 1033 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_myoglobin _Entity.Sf_category entity _Entity.Sf_framecode myoglobin _Entity.Entry_ID 1033 _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 2015-11-26 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 . . . . 1033 1 2 no BMRB 1030 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 1033 1 3 no BMRB 1031 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 1033 1 4 no BMRB 1032 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 1033 1 5 no BMRB 1202 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 1033 1 6 no BMRB 1203 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 1033 1 7 no BMRB 1205 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 1033 1 8 no BMRB 17057 . Mb . . . . . 100.00 154 99.35 100.00 3.21e-103 . . . . 1033 1 9 no BMRB 17116 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 10 no BMRB 2935 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 1033 1 11 no BMRB 2936 . myoglobin . . . . . 100.00 153 100.00 100.00 6.03e-104 . . . . 1033 1 12 no PDB 1AZI . "Myoglobin (Horse Heart) Recombinant Wild-Type Complexed With Azide" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 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 . . . . 1033 1 14 no PDB 1DWR . "Myoglobin (Horse Heart) Wild-Type Complexed With Co" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 15 no PDB 1DWS . "Photolyzed Carbonmonoxy Myoglobin (Horse Heart)" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 16 no PDB 1DWT . "Photorelaxed Horse Heart Myoglobin Co Complex" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 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 . . . . 1033 1 18 no PDB 1HRM . "The Proximal Ligand Variant His93tyr Of Horse Heart Myoglobin" . . . . . 100.00 153 98.69 100.00 1.48e-102 . . . . 1033 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 . . . . 1033 1 20 no PDB 1NPF . "Myoglobin (Horse Heart) Wild-Type Complexed With Nitric Oxide" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 21 no PDB 1NPG . "Myoglobin (Horse Heart) Wild-Type Complexed With Nitrosoethane" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 22 no PDB 1NZ2 . "K45e Variant Of Horse Heart Myoglobin" . . . . . 100.00 153 98.69 100.00 1.43e-102 . . . . 1033 1 23 no PDB 1NZ3 . "K45e-K63e Variant Of Horse Heart Myoglobin" . . . . . 100.00 153 98.04 100.00 5.15e-102 . . . . 1033 1 24 no PDB 1NZ4 . "The Horse Heart Myoglobin Variant K45eK63E COMPLEXED WITH Cadmium" . . . . . 100.00 153 98.04 100.00 5.15e-102 . . . . 1033 1 25 no PDB 1NZ5 . "The Horse Heart Myoglobin Variant K45eK63E COMPLEXED WITH Manganese" . . . . . 100.00 153 98.04 100.00 5.15e-102 . . . . 1033 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 . . . . 1033 1 27 no PDB 1WLA . "Myoglobin (horse Heart) Recombinant Wild-type" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 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 . . . . 1033 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 . . . . 1033 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 . . . . 1033 1 31 no PDB 1YMC . "Three-Dimensional Structure Of Cyanomet-Sulfmyoglobin C" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 32 no PDB 2FRF . "Horse Heart Myoglobin, Nitrite Adduct, Crystal Soak" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 33 no PDB 2FRI . "Horse Heart Myoglobin, Nitrite Adduct, Co-crystallized" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 34 no PDB 2FRJ . "Nitrosyl Horse Heart Myoglobin, NitriteDITHIONITE METHOD" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 35 no PDB 2FRK . "Nitrosyl Horse Heart Myoglobin, Nitric Oxide Gas Method" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 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 . . . . 1033 1 37 no PDB 2NSR . "Nitromethane Modified Horse Heart Myoglobin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 38 no PDB 2NSS . "Nitrobenzene Modified Horse Heart Myoglobin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 39 no PDB 2O58 . "Horse Heart Met Manganese Myoglobin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 40 no PDB 2O5B . "Manganese Horse Heart Myoglobin, Reduced" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 41 no PDB 2O5L . "Manganese Horse Heart Myoglobin, Methanol Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 42 no PDB 2O5M . "Manganese Horse Heart Myoglobin, Azide Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 43 no PDB 2O5O . "Manganese Horse Heart Myoglobin, Nitrite Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 44 no PDB 2O5Q . "Manganese Horse Heart Myoglobin, Nitric Oxide Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 45 no PDB 2O5S . "Cobalt Horse Heart Myoglobin, Nitrite Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 46 no PDB 2O5T . "Cobalt Horse Heart Myoglobin, Oxidized" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 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 . . . . 1033 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 . . . . 1033 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 . . . . 1033 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 . . . . 1033 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 . . . . 1033 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 . . . . 1033 1 53 no PDB 2V1K . "Crystal Structure Of Ferrous Deoxymyoglobin At Ph 6.8" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 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 . . . . 1033 1 55 no PDB 2VLY . "Crystal Structure Of Myoglobin Compound Iii (Radiation- Induced)" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 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 . . . . 1033 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 . . . . 1033 1 58 no PDB 3BA2 . "Cyanide Bound Chlorin Substituted Myoglobin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 59 no PDB 3HC9 . "Ferric Horse Heart Myoglobin; H64v Mutant" . . . . . 100.00 153 98.69 99.35 8.60e-102 . . . . 1033 1 60 no PDB 3HEN . "Ferric Horse Heart Myoglobin; H64vV67R MUTANT" . . . . . 100.00 153 98.04 98.69 8.62e-101 . . . . 1033 1 61 no PDB 3HEO . "Ferric Horse Heart Myoglobin; H64vV67R MUTANT, NITRITE Modified" . . . . . 100.00 153 98.04 98.69 8.62e-101 . . . . 1033 1 62 no PDB 3HEP . "Ferric Horse Heart Myoglobin; H64v Mutant, Nitrite Modified" . . . . . 100.00 153 98.69 99.35 8.60e-102 . . . . 1033 1 63 no PDB 3LR7 . "Ferric Horse Heart Myoglobin, Nitrite Adduct" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 64 no PDB 3LR9 . "X-Ray Photogenerated Ferrous Horse Heart Myoglobin, Nitrite Adduct" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 65 no PDB 3RJ6 . "Crystal Structure Of Horse Heart Ferric Myoglobin; K45eK63EK96E Mutant" . . . . . 100.00 153 97.39 100.00 1.97e-101 . . . . 1033 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 . . . . 1033 1 67 no PDB 3V2V . "Nitrite Bound Chlorin Substituted Myoglobin- Method 1" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 68 no PDB 3V2Z . "Nitrite Bound Chlorin Substituted Myoglobin- Method 2" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 69 no PDB 3VAU . "Myoglobin Nitrite Structure: Nitriheme Modified" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 1 70 no PDB 3VM9 . "Dimeric Horse Myoglobin" . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 1033 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 . . . . 1033 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 . . . . 1033 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 . . . . 1033 1 74 no PDB 3WYO . "Heterodimeric Myoglobin Formed By Domain Swapping" . . . . . 100.00 153 98.04 99.35 7.88e-102 . . . . 1033 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 . . . . 1033 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 . . . . 1033 1 77 no PDB 5CMV . "Ultrafast Dynamics In Myoglobin: Dark-state, Co-ligated Structure" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 1033 1 78 no PDB 5CN4 . "Ultrafast Dynamics In Myoglobin: -0.1 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 1033 1 79 no PDB 5CN5 . "Ultrafast Dynamics In Myoglobin: 0 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 1033 1 80 no PDB 5CN6 . "Ultrafast Dynamics In Myoglobin: 0.1 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 1033 1 81 no PDB 5CN7 . "Ultrafast Dynamics In Myoglobin: 0.2 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 1033 1 82 no PDB 5CN8 . "Ultrafast Dynamics In Myoglobin: 0.3 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 1033 1 83 no PDB 5CN9 . "Ultrafast Dynamics In Myoglobin: 0.4 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 1033 1 84 no PDB 5CNB . "Ultrafast Dynamics In Myoglobin: 0.5 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 1033 1 85 no PDB 5CNC . "Ultrafast Dynamics In Myoglobin: 0.6 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 1033 1 86 no PDB 5CND . "Ultrafast Dynamics In Myoglobin: 3 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 1033 1 87 no PDB 5CNE . "Ultrafast Dynamics In Myoglobin: 10 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 1033 1 88 no PDB 5CNF . "Ultrafast Dynamics In Myoglobin: 50 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 1033 1 89 no PDB 5CNG . "Ultrafast Dynamics In Myoglobin: 150 Ps Time Delay" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 1033 1 90 no PDB 5D5R . "Horse-heart Myoglobin - Deoxy State" . . . . . 99.35 152 99.34 100.00 1.60e-102 . . . . 1033 1 91 no REF NP_001157488 . "myoglobin [Equus caballus]" . . . . . 100.00 154 99.35 100.00 3.21e-103 . . . . 1033 1 92 no REF XP_008542050 . "PREDICTED: myoglobin [Equus przewalskii]" . . . . . 100.00 154 99.35 100.00 3.21e-103 . . . . 1033 1 93 no SP P68082 . "RecName: Full=Myoglobin" . . . . . 100.00 154 99.35 100.00 3.21e-103 . . . . 1033 1 94 no SP P68083 . "RecName: Full=Myoglobin" . . . . . 100.00 154 99.35 100.00 3.21e-103 . . . . 1033 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID myoglobin common 1033 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 . 1033 1 2 . LEU . 1033 1 3 . SER . 1033 1 4 . ASP . 1033 1 5 . GLY . 1033 1 6 . GLU . 1033 1 7 . TRP . 1033 1 8 . GLN . 1033 1 9 . GLN . 1033 1 10 . VAL . 1033 1 11 . LEU . 1033 1 12 . ASN . 1033 1 13 . VAL . 1033 1 14 . TRP . 1033 1 15 . GLY . 1033 1 16 . LYS . 1033 1 17 . VAL . 1033 1 18 . GLU . 1033 1 19 . ALA . 1033 1 20 . ASP . 1033 1 21 . ILE . 1033 1 22 . ALA . 1033 1 23 . GLY . 1033 1 24 . HIS . 1033 1 25 . GLY . 1033 1 26 . GLN . 1033 1 27 . GLU . 1033 1 28 . VAL . 1033 1 29 . LEU . 1033 1 30 . ILE . 1033 1 31 . ARG . 1033 1 32 . LEU . 1033 1 33 . PHE . 1033 1 34 . THR . 1033 1 35 . GLY . 1033 1 36 . HIS . 1033 1 37 . PRO . 1033 1 38 . GLU . 1033 1 39 . THR . 1033 1 40 . LEU . 1033 1 41 . GLU . 1033 1 42 . LYS . 1033 1 43 . PHE . 1033 1 44 . ASP . 1033 1 45 . LYS . 1033 1 46 . PHE . 1033 1 47 . LYS . 1033 1 48 . HIS . 1033 1 49 . LEU . 1033 1 50 . LYS . 1033 1 51 . THR . 1033 1 52 . GLU . 1033 1 53 . ALA . 1033 1 54 . GLU . 1033 1 55 . MET . 1033 1 56 . LYS . 1033 1 57 . ALA . 1033 1 58 . SER . 1033 1 59 . GLU . 1033 1 60 . ASP . 1033 1 61 . LEU . 1033 1 62 . LYS . 1033 1 63 . LYS . 1033 1 64 . HIS . 1033 1 65 . GLY . 1033 1 66 . THR . 1033 1 67 . VAL . 1033 1 68 . VAL . 1033 1 69 . LEU . 1033 1 70 . THR . 1033 1 71 . ALA . 1033 1 72 . LEU . 1033 1 73 . GLY . 1033 1 74 . GLY . 1033 1 75 . ILE . 1033 1 76 . LEU . 1033 1 77 . LYS . 1033 1 78 . LYS . 1033 1 79 . LYS . 1033 1 80 . GLY . 1033 1 81 . HIS . 1033 1 82 . HIS . 1033 1 83 . GLU . 1033 1 84 . ALA . 1033 1 85 . GLU . 1033 1 86 . LEU . 1033 1 87 . LYS . 1033 1 88 . PRO . 1033 1 89 . LEU . 1033 1 90 . ALA . 1033 1 91 . GLN . 1033 1 92 . SER . 1033 1 93 . HIS . 1033 1 94 . ALA . 1033 1 95 . THR . 1033 1 96 . LYS . 1033 1 97 . HIS . 1033 1 98 . LYS . 1033 1 99 . ILE . 1033 1 100 . PRO . 1033 1 101 . ILE . 1033 1 102 . LYS . 1033 1 103 . TYR . 1033 1 104 . LEU . 1033 1 105 . GLU . 1033 1 106 . PHE . 1033 1 107 . ILE . 1033 1 108 . SER . 1033 1 109 . ASP . 1033 1 110 . ALA . 1033 1 111 . ILE . 1033 1 112 . ILE . 1033 1 113 . HIS . 1033 1 114 . VAL . 1033 1 115 . LEU . 1033 1 116 . HIS . 1033 1 117 . SER . 1033 1 118 . LYS . 1033 1 119 . HIS . 1033 1 120 . PRO . 1033 1 121 . GLY . 1033 1 122 . ASN . 1033 1 123 . PHE . 1033 1 124 . GLY . 1033 1 125 . ALA . 1033 1 126 . ASP . 1033 1 127 . ALA . 1033 1 128 . GLN . 1033 1 129 . GLY . 1033 1 130 . ALA . 1033 1 131 . MET . 1033 1 132 . THR . 1033 1 133 . LYS . 1033 1 134 . ALA . 1033 1 135 . LEU . 1033 1 136 . GLU . 1033 1 137 . LEU . 1033 1 138 . PHE . 1033 1 139 . ARG . 1033 1 140 . ASN . 1033 1 141 . ASP . 1033 1 142 . ILE . 1033 1 143 . ALA . 1033 1 144 . ALA . 1033 1 145 . LYS . 1033 1 146 . TYR . 1033 1 147 . LYS . 1033 1 148 . GLU . 1033 1 149 . LEU . 1033 1 150 . GLY . 1033 1 151 . PHE . 1033 1 152 . GLN . 1033 1 153 . GLY . 1033 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 1033 1 . LEU 2 2 1033 1 . SER 3 3 1033 1 . ASP 4 4 1033 1 . GLY 5 5 1033 1 . GLU 6 6 1033 1 . TRP 7 7 1033 1 . GLN 8 8 1033 1 . GLN 9 9 1033 1 . VAL 10 10 1033 1 . LEU 11 11 1033 1 . ASN 12 12 1033 1 . VAL 13 13 1033 1 . TRP 14 14 1033 1 . GLY 15 15 1033 1 . LYS 16 16 1033 1 . VAL 17 17 1033 1 . GLU 18 18 1033 1 . ALA 19 19 1033 1 . ASP 20 20 1033 1 . ILE 21 21 1033 1 . ALA 22 22 1033 1 . GLY 23 23 1033 1 . HIS 24 24 1033 1 . GLY 25 25 1033 1 . GLN 26 26 1033 1 . GLU 27 27 1033 1 . VAL 28 28 1033 1 . LEU 29 29 1033 1 . ILE 30 30 1033 1 . ARG 31 31 1033 1 . LEU 32 32 1033 1 . PHE 33 33 1033 1 . THR 34 34 1033 1 . GLY 35 35 1033 1 . HIS 36 36 1033 1 . PRO 37 37 1033 1 . GLU 38 38 1033 1 . THR 39 39 1033 1 . LEU 40 40 1033 1 . GLU 41 41 1033 1 . LYS 42 42 1033 1 . PHE 43 43 1033 1 . ASP 44 44 1033 1 . LYS 45 45 1033 1 . PHE 46 46 1033 1 . LYS 47 47 1033 1 . HIS 48 48 1033 1 . LEU 49 49 1033 1 . LYS 50 50 1033 1 . THR 51 51 1033 1 . GLU 52 52 1033 1 . ALA 53 53 1033 1 . GLU 54 54 1033 1 . MET 55 55 1033 1 . LYS 56 56 1033 1 . ALA 57 57 1033 1 . SER 58 58 1033 1 . GLU 59 59 1033 1 . ASP 60 60 1033 1 . LEU 61 61 1033 1 . LYS 62 62 1033 1 . LYS 63 63 1033 1 . HIS 64 64 1033 1 . GLY 65 65 1033 1 . THR 66 66 1033 1 . VAL 67 67 1033 1 . VAL 68 68 1033 1 . LEU 69 69 1033 1 . THR 70 70 1033 1 . ALA 71 71 1033 1 . LEU 72 72 1033 1 . GLY 73 73 1033 1 . GLY 74 74 1033 1 . ILE 75 75 1033 1 . LEU 76 76 1033 1 . LYS 77 77 1033 1 . LYS 78 78 1033 1 . LYS 79 79 1033 1 . GLY 80 80 1033 1 . HIS 81 81 1033 1 . HIS 82 82 1033 1 . GLU 83 83 1033 1 . ALA 84 84 1033 1 . GLU 85 85 1033 1 . LEU 86 86 1033 1 . LYS 87 87 1033 1 . PRO 88 88 1033 1 . LEU 89 89 1033 1 . ALA 90 90 1033 1 . GLN 91 91 1033 1 . SER 92 92 1033 1 . HIS 93 93 1033 1 . ALA 94 94 1033 1 . THR 95 95 1033 1 . LYS 96 96 1033 1 . HIS 97 97 1033 1 . LYS 98 98 1033 1 . ILE 99 99 1033 1 . PRO 100 100 1033 1 . ILE 101 101 1033 1 . LYS 102 102 1033 1 . TYR 103 103 1033 1 . LEU 104 104 1033 1 . GLU 105 105 1033 1 . PHE 106 106 1033 1 . ILE 107 107 1033 1 . SER 108 108 1033 1 . ASP 109 109 1033 1 . ALA 110 110 1033 1 . ILE 111 111 1033 1 . ILE 112 112 1033 1 . HIS 113 113 1033 1 . VAL 114 114 1033 1 . LEU 115 115 1033 1 . HIS 116 116 1033 1 . SER 117 117 1033 1 . LYS 118 118 1033 1 . HIS 119 119 1033 1 . PRO 120 120 1033 1 . GLY 121 121 1033 1 . ASN 122 122 1033 1 . PHE 123 123 1033 1 . GLY 124 124 1033 1 . ALA 125 125 1033 1 . ASP 126 126 1033 1 . ALA 127 127 1033 1 . GLN 128 128 1033 1 . GLY 129 129 1033 1 . ALA 130 130 1033 1 . MET 131 131 1033 1 . THR 132 132 1033 1 . LYS 133 133 1033 1 . ALA 134 134 1033 1 . LEU 135 135 1033 1 . GLU 136 136 1033 1 . LEU 137 137 1033 1 . PHE 138 138 1033 1 . ARG 139 139 1033 1 . ASN 140 140 1033 1 . ASP 141 141 1033 1 . ILE 142 142 1033 1 . ALA 143 143 1033 1 . ALA 144 144 1033 1 . LYS 145 145 1033 1 . TYR 146 146 1033 1 . LYS 147 147 1033 1 . GLU 148 148 1033 1 . LEU 149 149 1033 1 . GLY 150 150 1033 1 . PHE 151 151 1033 1 . GLN 152 152 1033 1 . GLY 153 153 1033 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 1033 _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' . . . . . . . . . . . . . . . . 1033 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 1033 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1033 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1033 _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 1033 _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 8.6 . na 1033 1 temperature 298 . K 1033 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 1033 _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 1033 _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' . . 1033 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 1033 _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 unknown no . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 1033 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 1033 _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 1033 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 1033 _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 unknown 1 $sample_one . 1033 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 43 43 PHE HZ H 1 17.3 . . 1 . . . . . . . . 1033 1 2 . 1 1 99 99 ILE HG12 H 1 -7.9 . . 1 . . . . . . . . 1033 1 3 . 1 1 99 99 ILE HG13 H 1 -7.9 . . 1 . . . . . . . . 1033 1 4 . 1 1 99 99 ILE HG21 H 1 -3 . . 1 . . . . . . . . 1033 1 5 . 1 1 99 99 ILE HG22 H 1 -3 . . 1 . . . . . . . . 1033 1 6 . 1 1 99 99 ILE HG23 H 1 -3 . . 1 . . . . . . . . 1033 1 7 . 1 1 99 99 ILE HD11 H 1 -3.4 . . 1 . . . . . . . . 1033 1 8 . 1 1 99 99 ILE HD12 H 1 -3.4 . . 1 . . . . . . . . 1033 1 9 . 1 1 99 99 ILE HD13 H 1 -3.4 . . 1 . . . . . . . . 1033 1 stop_ save_