data_17057 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Interaction of fatty acid with myoglobin ; _BMRB_accession_number 17057 _BMRB_flat_file_name bmr17057.str _Entry_type new _Submission_date 2010-07-13 _Accession_date 2010-07-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sriram Renuka . . 2 Kreutzer Ulrike . . 3 Shih Lifan . . 4 Jue Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count binding_constants 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-09-08 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Interaction of fatty acid with myoglobin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18840435 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sriram Renuka . . 2 Kreutzer Ulrike . . 3 Shih Lifan . . 4 Jue Thomas . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 582 _Journal_issue 25-26 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3643 _Page_last 3649 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MbCN/PLM complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Mb $Mb PLM $PLM CYN $CYN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Mb _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Mb _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 154 _Mol_residue_sequence ; MGLSDGEWQQVLNVWGKVEA DIAGHGQEVLIRLFTGHPET LEKFDKFKHLKTEAEMKASE DLKKHGTVVLTALGGILKKK GHHEAELKPLAQSHATKHKI PIKYLEFISDAIIHVLHSKH PGDFGADAQGAMTKALELFR NDIAAKYKELGFQG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 LEU 4 SER 5 ASP 6 GLY 7 GLU 8 TRP 9 GLN 10 GLN 11 VAL 12 LEU 13 ASN 14 VAL 15 TRP 16 GLY 17 LYS 18 VAL 19 GLU 20 ALA 21 ASP 22 ILE 23 ALA 24 GLY 25 HIS 26 GLY 27 GLN 28 GLU 29 VAL 30 LEU 31 ILE 32 ARG 33 LEU 34 PHE 35 THR 36 GLY 37 HIS 38 PRO 39 GLU 40 THR 41 LEU 42 GLU 43 LYS 44 PHE 45 ASP 46 LYS 47 PHE 48 LYS 49 HIS 50 LEU 51 LYS 52 THR 53 GLU 54 ALA 55 GLU 56 MET 57 LYS 58 ALA 59 SER 60 GLU 61 ASP 62 LEU 63 LYS 64 LYS 65 HIS 66 GLY 67 THR 68 VAL 69 VAL 70 LEU 71 THR 72 ALA 73 LEU 74 GLY 75 GLY 76 ILE 77 LEU 78 LYS 79 LYS 80 LYS 81 GLY 82 HIS 83 HIS 84 GLU 85 ALA 86 GLU 87 LEU 88 LYS 89 PRO 90 LEU 91 ALA 92 GLN 93 SER 94 HIS 95 ALA 96 THR 97 LYS 98 HIS 99 LYS 100 ILE 101 PRO 102 ILE 103 LYS 104 TYR 105 LEU 106 GLU 107 PHE 108 ILE 109 SER 110 ASP 111 ALA 112 ILE 113 ILE 114 HIS 115 VAL 116 LEU 117 HIS 118 SER 119 LYS 120 HIS 121 PRO 122 GLY 123 ASP 124 PHE 125 GLY 126 ALA 127 ASP 128 ALA 129 GLN 130 GLY 131 ALA 132 MET 133 THR 134 LYS 135 ALA 136 LEU 137 GLU 138 LEU 139 PHE 140 ARG 141 ASN 142 ASP 143 ILE 144 ALA 145 ALA 146 LYS 147 TYR 148 LYS 149 GLU 150 LEU 151 GLY 152 PHE 153 GLN 154 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 1028 myoglobin 99.35 153 99.35 100.00 3.05e-103 BMRB 1030 myoglobin 99.35 153 99.35 100.00 3.05e-103 BMRB 1031 myoglobin 99.35 153 99.35 100.00 3.05e-103 BMRB 1032 myoglobin 99.35 153 99.35 100.00 3.05e-103 BMRB 1033 myoglobin 99.35 153 99.35 100.00 3.05e-103 BMRB 1202 myoglobin 99.35 153 99.35 100.00 3.05e-103 BMRB 1203 myoglobin 99.35 153 99.35 100.00 3.05e-103 BMRB 1205 myoglobin 99.35 153 99.35 100.00 3.05e-103 BMRB 17116 myoglobin 99.35 153 100.00 100.00 7.96e-104 BMRB 2935 myoglobin 99.35 153 99.35 100.00 3.05e-103 BMRB 2936 myoglobin 99.35 153 99.35 100.00 3.05e-103 PDB 1AZI "Myoglobin (Horse Heart) Recombinant Wild-Type Complexed With Azide" 99.35 153 100.00 100.00 7.96e-104 PDB 1BJE "H64t Variant Of Myoglobin (Horse Heart) Recombinant Wild- Type Complexed With Azide" 99.35 153 99.35 99.35 1.25e-102 PDB 1DWR "Myoglobin (Horse Heart) Wild-Type Complexed With Co" 99.35 153 100.00 100.00 7.96e-104 PDB 1DWS "Photolyzed Carbonmonoxy Myoglobin (Horse Heart)" 99.35 153 100.00 100.00 7.96e-104 PDB 1DWT "Photorelaxed Horse Heart Myoglobin Co Complex" 99.35 153 100.00 100.00 7.96e-104 PDB 1GJN "Hydrogen Peroxide Derived Myoglobin Compound Ii At Ph 5.2" 99.35 153 100.00 100.00 7.96e-104 PDB 1HRM "The Proximal Ligand Variant His93tyr Of Horse Heart Myoglobin" 99.35 153 99.35 100.00 3.67e-103 PDB 1HSY "Origin Of The Ph-Dependent Spectroscopic Properties Of Pentacoordinate Metmyoglobin Variants" 99.35 153 99.35 99.35 1.25e-102 PDB 1NPF "Myoglobin (Horse Heart) Wild-Type Complexed With Nitric Oxide" 99.35 153 100.00 100.00 7.96e-104 PDB 1NPG "Myoglobin (Horse Heart) Wild-Type Complexed With Nitrosoethane" 99.35 153 100.00 100.00 7.96e-104 PDB 1NZ2 "K45e Variant Of Horse Heart Myoglobin" 99.35 153 99.35 100.00 3.44e-103 PDB 1NZ3 "K45e-K63e Variant Of Horse Heart Myoglobin" 99.35 153 98.69 100.00 1.26e-102 PDB 1NZ4 "The Horse Heart Myoglobin Variant K45eK63E COMPLEXED WITH Cadmium" 99.35 153 98.69 100.00 1.26e-102 PDB 1NZ5 "The Horse Heart Myoglobin Variant K45eK63E COMPLEXED WITH Manganese" 99.35 153 98.69 100.00 1.26e-102 PDB 1RSE "Myoglobin (horse Heart) Mutant With Ser 92 Replaced By Asp (s92d)" 99.35 153 99.35 99.35 6.49e-103 PDB 1WLA "Myoglobin (horse Heart) Recombinant Wild-type" 99.35 153 100.00 100.00 7.96e-104 PDB 1XCH "Myoglobin (Horse Heart) Mutant With Leu 104 Replaced By Asn (L104n)" 99.35 153 99.35 99.35 7.98e-103 PDB 1YMA "Structural Characterization Of Heme Ligation In The His64-- >tyr Variant Of Myoglobin" 99.35 153 99.35 100.00 3.67e-103 PDB 1YMB "High Resolution Study Of The Three-Dimensional Structure Of Horse Heart Metmyoglobin" 99.35 153 100.00 100.00 7.96e-104 PDB 1YMC "Three-Dimensional Structure Of Cyanomet-Sulfmyoglobin C" 99.35 153 100.00 100.00 7.96e-104 PDB 2FRF "Horse Heart Myoglobin, Nitrite Adduct, Crystal Soak" 99.35 153 100.00 100.00 7.96e-104 PDB 2FRI "Horse Heart Myoglobin, Nitrite Adduct, Co-crystallized" 99.35 153 100.00 100.00 7.96e-104 PDB 2FRJ "Nitrosyl Horse Heart Myoglobin, NitriteDITHIONITE METHOD" 99.35 153 100.00 100.00 7.96e-104 PDB 2FRK "Nitrosyl Horse Heart Myoglobin, Nitric Oxide Gas Method" 99.35 153 100.00 100.00 7.96e-104 PDB 2IN4 "Crystal Structure Of Myoglobin With Charge Neutralized Heme, Zndmb-Dme" 99.35 153 100.00 100.00 7.96e-104 PDB 2NSR "Nitromethane Modified Horse Heart Myoglobin" 99.35 153 100.00 100.00 7.96e-104 PDB 2NSS "Nitrobenzene Modified Horse Heart Myoglobin" 99.35 153 100.00 100.00 7.96e-104 PDB 2O58 "Horse Heart Met Manganese Myoglobin" 99.35 153 100.00 100.00 7.96e-104 PDB 2O5B "Manganese Horse Heart Myoglobin, Reduced" 99.35 153 100.00 100.00 7.96e-104 PDB 2O5L "Manganese Horse Heart Myoglobin, Methanol Modified" 99.35 153 100.00 100.00 7.96e-104 PDB 2O5M "Manganese Horse Heart Myoglobin, Azide Modified" 99.35 153 100.00 100.00 7.96e-104 PDB 2O5O "Manganese Horse Heart Myoglobin, Nitrite Modified" 99.35 153 100.00 100.00 7.96e-104 PDB 2O5Q "Manganese Horse Heart Myoglobin, Nitric Oxide Modified" 99.35 153 100.00 100.00 7.96e-104 PDB 2O5S "Cobalt Horse Heart Myoglobin, Nitrite Modified" 99.35 153 100.00 100.00 7.96e-104 PDB 2O5T "Cobalt Horse Heart Myoglobin, Oxidized" 99.35 153 100.00 100.00 7.96e-104 PDB 2V1E "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 6.8" 99.35 153 100.00 100.00 7.96e-104 PDB 2V1F "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 8.7" 99.35 153 100.00 100.00 7.96e-104 PDB 2V1G "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 5.2" 99.35 153 100.00 100.00 7.96e-104 PDB 2V1H "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 5.2" 99.35 153 100.00 100.00 7.96e-104 PDB 2V1I "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 6.8" 99.35 153 100.00 100.00 7.96e-104 PDB 2V1J "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 8.7" 99.35 153 100.00 100.00 7.96e-104 PDB 2V1K "Crystal Structure Of Ferrous Deoxymyoglobin At Ph 6.8" 99.35 153 100.00 100.00 7.96e-104 PDB 2VLX "Crystal Structure Of Peroxymyoglobin Generated By Cryoradiolytic Reduction Of Myoglobin Compound Iii" 99.35 153 100.00 100.00 7.96e-104 PDB 2VLY "Crystal Structure Of Myoglobin Compound Iii (Radiation- Induced)" 99.35 153 100.00 100.00 7.96e-104 PDB 2VLZ "Crystal Structure Of Peroxymyoglobin Generated By Cryoradiolytic Reduction Of Myoglobin Compound Iii" 99.35 153 100.00 100.00 7.96e-104 PDB 2VM0 "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii Generated After Annealing Of Peroxymyoglobin" 99.35 153 100.00 100.00 7.96e-104 PDB 3BA2 "Cyanide Bound Chlorin Substituted Myoglobin" 99.35 153 100.00 100.00 7.96e-104 PDB 3HC9 "Ferric Horse Heart Myoglobin; H64v Mutant" 99.35 153 99.35 99.35 2.54e-102 PDB 3HEN "Ferric Horse Heart Myoglobin; H64vV67R MUTANT" 99.35 153 98.69 98.69 1.72e-101 PDB 3HEO "Ferric Horse Heart Myoglobin; H64vV67R MUTANT, NITRITE Modified" 99.35 153 98.69 98.69 1.72e-101 PDB 3HEP "Ferric Horse Heart Myoglobin; H64v Mutant, Nitrite Modified" 99.35 153 99.35 99.35 2.54e-102 PDB 3LR7 "Ferric Horse Heart Myoglobin, Nitrite Adduct" 99.35 153 100.00 100.00 7.96e-104 PDB 3LR9 "X-Ray Photogenerated Ferrous Horse Heart Myoglobin, Nitrite Adduct" 99.35 153 100.00 100.00 7.96e-104 PDB 3RJ6 "Crystal Structure Of Horse Heart Ferric Myoglobin; K45eK63EK96E Mutant" 99.35 153 98.04 100.00 4.69e-102 PDB 3RJN "Horse Heart Myoglobin: D44kD60K MUTANT WITH ZINC (II) - Deuteroporphyrin Dimethyl Ester" 99.35 153 98.69 98.69 9.12e-102 PDB 3V2V "Nitrite Bound Chlorin Substituted Myoglobin- Method 1" 99.35 153 100.00 100.00 7.96e-104 PDB 3V2Z "Nitrite Bound Chlorin Substituted Myoglobin- Method 2" 99.35 153 100.00 100.00 7.96e-104 PDB 3VAU "Myoglobin Nitrite Structure: Nitriheme Modified" 99.35 153 100.00 100.00 7.96e-104 PDB 3VM9 "Dimeric Horse Myoglobin" 99.35 153 100.00 100.00 7.96e-104 PDB 3WFT "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Cobalt(ii) Tetradehydrocorrin" 99.35 153 100.00 100.00 7.96e-104 PDB 3WFU "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Cobalt(i) Tetradehydrocorrin" 99.35 153 100.00 100.00 7.96e-104 PDB 3WI8 "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Manganese Porphycene" 99.35 153 100.00 100.00 7.96e-104 PDB 3WYO "Heterodimeric Myoglobin Formed By Domain Swapping" 99.35 153 98.69 99.35 2.16e-102 PDB 4DC7 "Crystal Structure Of Myoglobin Exposed To Excessive Sonicc Imaging Laser Dose." 98.70 152 100.00 100.00 5.26e-103 PDB 4DC8 "Crystal Structure Of Myoglobin Unexposed To Excessive Sonicc Imaging Laser Dose." 98.70 152 100.00 100.00 5.26e-103 PDB 5CMV "Ultrafast Dynamics In Myoglobin: Dark-state, Co-ligated Structure" 98.70 152 100.00 100.00 5.26e-103 PDB 5CN4 "Ultrafast Dynamics In Myoglobin: -0.1 Ps Time Delay" 98.70 152 100.00 100.00 5.26e-103 PDB 5CN5 "Ultrafast Dynamics In Myoglobin: 0 Ps Time Delay" 98.70 152 100.00 100.00 5.26e-103 PDB 5CN6 "Ultrafast Dynamics In Myoglobin: 0.1 Ps Time Delay" 98.70 152 100.00 100.00 5.26e-103 PDB 5CN7 "Ultrafast Dynamics In Myoglobin: 0.2 Ps Time Delay" 98.70 152 100.00 100.00 5.26e-103 PDB 5CN8 "Ultrafast Dynamics In Myoglobin: 0.3 Ps Time Delay" 98.70 152 100.00 100.00 5.26e-103 PDB 5CN9 "Ultrafast Dynamics In Myoglobin: 0.4 Ps Time Delay" 98.70 153 100.00 100.00 5.44e-103 PDB 5CNB "Ultrafast Dynamics In Myoglobin: 0.5 Ps Time Delay" 98.70 152 100.00 100.00 5.26e-103 PDB 5CNC "Ultrafast Dynamics In Myoglobin: 0.6 Ps Time Delay" 98.70 152 100.00 100.00 5.26e-103 PDB 5CND "Ultrafast Dynamics In Myoglobin: 3 Ps Time Delay" 98.70 152 100.00 100.00 5.26e-103 PDB 5CNE "Ultrafast Dynamics In Myoglobin: 10 Ps Time Delay" 98.70 152 100.00 100.00 5.26e-103 PDB 5CNF "Ultrafast Dynamics In Myoglobin: 50 Ps Time Delay" 98.70 152 100.00 100.00 5.26e-103 PDB 5CNG "Ultrafast Dynamics In Myoglobin: 150 Ps Time Delay" 98.70 152 100.00 100.00 5.26e-103 PDB 5D5R "Horse-heart Myoglobin - Deoxy State" 98.70 152 100.00 100.00 5.26e-103 REF NP_001157488 "myoglobin [Equus caballus]" 100.00 154 100.00 100.00 1.20e-104 REF XP_008542050 "PREDICTED: myoglobin [Equus przewalskii]" 100.00 154 100.00 100.00 1.20e-104 SP P68082 "RecName: Full=Myoglobin" 100.00 154 100.00 100.00 1.20e-104 SP P68083 "RecName: Full=Myoglobin" 100.00 154 100.00 100.00 1.20e-104 stop_ save_ ############# # Ligands # ############# save_PLM _Saveframe_category ligand _Mol_type non-polymer _Name_common "PLM (PALMITIC ACID)" _BMRB_code . _PDB_code PLM _Molecular_mass 256.424 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:47:38 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CC CC C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? CF CF C . 0 . ? CG CG C . 0 . ? H H H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? HA1 HA1 H . 0 . ? HA2 HA2 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HC1 HC1 H . 0 . ? HC2 HC2 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HF1 HF1 H . 0 . ? HF2 HF2 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 O1 ? ? DOUB C1 O2 ? ? SING C1 C2 ? ? SING O1 H ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C9 CA ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING CA CB ? ? SING CA HA1 ? ? SING CA HA2 ? ? SING CB CC ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CC CD ? ? SING CC HC1 ? ? SING CC HC2 ? ? SING CD CE ? ? SING CD HD1 ? ? SING CD HD2 ? ? SING CE CF ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CF CG ? ? SING CF HF1 ? ? SING CF HF2 ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CG HG3 ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ save_CYN _Saveframe_category ligand _Mol_type non-polymer _Name_common "CYN (CYANIDE ION)" _BMRB_code . _PDB_code CYN _Molecular_mass 26.017 _Mol_charge -1 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:37:52 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . -1 . ? N N N . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name TRIP C N ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Mb Horse 9796 Eukaryota Metazoa Equus caballus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $Mb 'obtained from a vendor' . . . . . Sigma stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PLM . mM 0 0.4 'natural abundance' $Mb 0.8 mM . . 'natural abundance' 'Tris buffer' 30 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' $CYN 0.8 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SigmaPlot _Saveframe_category software _Name SigmaPlot _Version . loop_ _Vendor _Address _Electronic_address 'Systat Software, Inc., Point Richmond, CA' . . stop_ loop_ _Task 'statistical analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H_NMR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NMR' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 308 . K pH 7.4 . pH pressure 1 . atm stop_ save_