data_283 #Corrected using PDB structure: 2HXKB # #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #N/A N/A N/A N/A -0.15 N/A # #bmr283.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr283.str file): #HA CA CB CO N HN #N/A N/A N/A N/A -0.15 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN # N/A N/A N/A N/A +/-0.27 N/A # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #N/A N/A N/A N/A 0.915 N/A # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #N/A N/A N/A N/A 1.278 N/A # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Studies on the Solution Structure of Human Thioredoxin Using Heteronuclear 15N-1H Nuclear Magnetic Resonance Spectroscopy ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Forman-Kay Julie D. . 2 Gronenborn Angela M. . 3 Kay Lewis E. . 4 Wingfield Paul . . 5 Clore G. Marius . stop_ _BMRB_accession_number 283 _BMRB_flat_file_name bmr283.str _Entry_type revision _Submission_date 1995-07-31 _Accession_date 1996-04-13 _Entry_origination BMRB _NMR_STAR_version 2.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '15N chemical shifts' 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Forman-Kay, Julie D., Gronenborn, Angela M., Kay, Lewis E., Wingfield, Paul, Clore, G. Marius, "Studies on the Solution Structure of Human Thioredoxin Using Heteronuclear 15N-1H Nuclear Magnetic Resonance Spectroscopy," Biochemistry 29 (6), 1566-1572 (1990). ; _Citation_title ; Studies on the Solution Structure of Human Thioredoxin Using Heteronuclear 15N-1H Nuclear Magnetic Resonance Spectroscopy ; _Citation_status published _Citation_type journal _MEDLINE_UI_code ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Forman-Kay Julie D. . 2 Gronenborn Angela M. . 3 Kay Lewis E. . 4 Wingfield Paul . . 5 Clore G. Marius . stop_ _Journal_abbreviation Biochemistry _Journal_volume 29 _Journal_issue 6 _Page_first 1566 _Page_last 1572 _Year 1990 save_ ################################## # Molecular system description # ################################## save_system_thioredoxin _Saveframe_category molecular_system _Mol_system_name thioredoxin _Abbreviation_common ? loop_ _Mol_system_component_name _Mol_label thioredoxin $thioredoxin stop_ _System_physical_state ? _System_oligomer_state ? _System_paramagnetic ? loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 3TRX "Thioredoxin (Reduced Form)" . PDB 4TRX "Thioredoxin (Reduced Form)" . PDB 1ERT "Human Thioredoxin (Reduced Form)" . PDB 1AUC "Human Thioredoxin (Oxidized With Diamide)" . PDB 1ERU "Human Thioredoxin (Oxidized Form)" . PDB 1AIU "Human Thioredoxin (D60n Mutant, Reduced Form)" . PDB 1ERV "Human Thioredoxin Mutant With Cys 73 Replaced By Ser (Reduced Form)" . stop_ save_ ######################## # Monomeric polymers # ######################## save_thioredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common thioredoxin _Name_variant 'N-met form' _Abbreviation_common ? ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; MVKQIESKTAFQEALDAAGD KLVVVDFSATWCGPCKMIKP FFHSLSEKYSNVIFLEVDVD DCQDVASECEVKCTPTFQFF KKGQKVGEFSGANKEKLEAT INELV ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 LYS 4 GLN 5 ILE 6 GLU 7 SER 8 LYS 9 THR 10 ALA 11 PHE 12 GLN 13 GLU 14 ALA 15 LEU 16 ASP 17 ALA 18 ALA 19 GLY 20 ASP 21 LYS 22 LEU 23 VAL 24 VAL 25 VAL 26 ASP 27 PHE 28 SER 29 ALA 30 THR 31 TRP 32 CYS 33 GLY 34 PRO 35 CYS 36 LYS 37 MET 38 ILE 39 LYS 40 PRO 41 PHE 42 PHE 43 HIS 44 SER 45 LEU 46 SER 47 GLU 48 LYS 49 TYR 50 SER 51 ASN 52 VAL 53 ILE 54 PHE 55 LEU 56 GLU 57 VAL 58 ASP 59 VAL 60 ASP 61 ASP 62 CYS 63 GLN 64 ASP 65 VAL 66 ALA 67 SER 68 GLU 69 CYS 70 GLU 71 VAL 72 LYS 73 CYS 74 THR 75 PRO 76 THR 77 PHE 78 GLN 79 PHE 80 PHE 81 LYS 82 LYS 83 GLY 84 GLN 85 LYS 86 VAL 87 GLY 88 GLU 89 PHE 90 SER 91 GLY 92 ALA 93 ASN 94 LYS 95 GLU 96 LYS 97 LEU 98 GLU 99 ALA 100 THR 101 ILE 102 ASN 103 GLU 104 LEU 105 VAL stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 PDB 3TRX "Thioredoxin (Reduced Form)" 100.00 105 100 100 8e-56 PDB 4TRX "Thioredoxin (Reduced Form)" 100.00 105 100 100 8e-56 PDB 1AUC "Human Thioredoxin (Oxidized With Diamide)" 100.00 105 99 99 4e-55 PDB 1ERT "Human Thioredoxin (Reduced Form)" 100.00 105 99 99 4e-55 PDB 1ERU "Human Thioredoxin (Oxidized Form)" 100.00 105 99 99 4e-55 PDB 1AIU "Human Thioredoxin (D60n Mutant, Reduced Form)" 100.00 105 98 99 2e-54 PDB 1ERV "Human Thioredoxin Mutant With Cys 73 ReplacedBy Ser (Reduced Form)" 100.00 105 98 98 6e-54 EMBL CAA38410.1 "thioredoxin [Homo sapiens]" 100.00 105 99 99 4e-55 EMBL CAA54687.1 "ATL-derived factor/thioredoxin [Homosapiens]" 100.00 105 99 99 4e-55 EMBL CAG28593.1 "TXN [Homo sapiens]" 100.00 105 99 99 4e-55 GenBank AAA74596.1 thioredoxin 100.00 105 99 99 3e-55 GenBank AAF86466.1 "thioredoxin 1 [Homo sapiens]" 100.00 105 99 99 3e-55 GenBank AAF87085.1 "thioredoxin [Homo sapiens]" 100.00 105 99 99 4e-55 GenBank AAG34699.1 "thioredoxin [Homo sapiens]" 100.00 105 99 99 4e-55 GenBank AAH03377.1 "TXN protein [Homo sapiens]" 100.00 105 99 99 4e-55 PIR JH0568 "thioredoxin [validated] - human" 100.00 105 99 99 4e-55 REF NP_003320.1 "thioredoxin [Homo sapiens]" 100.00 105 99 99 3e-55 SWISS-PROT P10599 "THIO_HUMAN Thioredoxin (ATL-derived factor)(ADF) (Surface associated sulphydryl protein) (SASP)" 100.00 105 99 99 4e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Genus _Species ? ? ? ? ? stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method $thioredoxin 'not available' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling ? ? ? ? stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . na temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Chem_shift_units _Chem_shift_value 'liquid NH3' N ppm 0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'thioredoxin' loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 4 GLN NE2 N 112.30 . 1 2 4 GLN N N 126.75 . 1 3 5 ILE N N 127.55 . 1 4 6 GLU N N 123.25 . 1 5 7 SER N N 111.25 . 1 6 8 LYS N N 122.15 . 1 7 9 THR N N 115.15 . 1 8 10 ALA N N 123.55 . 1 9 11 PHE N N 120.35 . 1 10 12 GLN NE2 N 113.40 . 1 11 12 GLN N N 117.15 . 1 12 13 GLU N N 117.45 . 1 13 14 ALA N N 121.55 . 1 14 15 LEU N N 117.05 . 1 15 16 ASP N N 119.55 . 1 16 17 ALA N N 121.15 . 1 17 18 ALA N N 118.85 . 1 18 19 GLY N N 105.65 . 1 19 20 ASP N N 128.35 . 1 20 21 LYS N N 119.15 . 1 21 22 LEU N N 122.65 . 1 22 23 VAL N N 125.85 . 1 23 24 VAL N N 126.65 . 1 24 25 VAL N N 126.55 . 1 25 26 ASP N N 123.35 . 1 26 27 PHE N N 125.25 . 1 28 29 ALA N N 121.55 . 1 30 32 CYS N N 122.45 . 1 31 34 PRO N N 128.65 . 1 32 35 CYS N N 113.65 . 1 33 36 LYS N N 120.55 . 1 34 37 MET N N 116.05 . 1 35 38 ILE N N 115.65 . 1 36 39 LYS N N 125.15 . 1 37 40 PRO N N 128.95 . 1 38 41 PHE N N 119.55 . 1 39 42 PHE N N 121.95 . 1 40 43 HIS N N 114.25 . 1 41 44 SER N N 119.25 . 1 42 45 LEU N N 123.25 . 1 43 46 SER N N 115.35 . 1 45 48 LYS N N 119.75 . 1 46 49 TYR N N 118.25 . 1 47 51 ASN ND2 N 112.20 . 1 48 51 ASN N N 118.15 . 1 49 52 VAL N N 120.75 . 1 50 53 ILE N N 127.75 . 1 51 54 PHE N N 126.45 . 1 53 56 GLU N N 121.15 . 1 54 57 VAL N N 125.55 . 1 55 59 VAL N N 119.65 . 1 56 60 ASP N N 119.25 . 1 57 61 ASP N N 120.65 . 1 58 62 CYS N N 120.15 . 1 59 63 GLN NE2 N 111.40 . 1 60 63 GLN N N 122.15 . 1 61 64 ASP N N 118.05 . 1 62 65 VAL N N 121.75 . 1 63 66 ALA N N 120.05 . 1 64 67 SER N N 111.35 . 1 65 68 GLU N N 123.65 . 1 66 69 CYS N N 114.35 . 1 67 70 GLU N N 116.75 . 1 68 71 VAL N N 119.45 . 1 70 73 CYS N N 114.15 . 1 71 74 THR N N 112.05 . 1 72 76 THR N N 118.85 . 1 73 77 PHE N N 125.45 . 1 74 78 GLN NE2 N 105.80 . 1 75 78 GLN N N 118.65 . 1 76 79 PHE N N 119.55 . 1 77 80 PHE N N 122.35 . 1 78 81 LYS N N 118.55 . 1 79 82 LYS N N 128.15 . 1 80 83 GLY N N 104.05 . 1 81 84 GLN NE2 N 112.10 . 1 82 84 GLN N N 118.55 . 1 83 85 LYS N N 125.75 . 1 84 86 VAL N N 120.15 . 1 85 87 GLY N N 107.45 . 1 86 88 GLU N N 117.55 . 1 87 89 PHE N N 117.65 . 1 88 90 SER N N 115.95 . 1 89 91 GLY N N 107.65 . 1 90 92 ALA N N 122.75 . 1 91 93 ASN ND2 N 112.60 . 1 92 93 ASN N N 121.65 . 1 93 94 LYS N N 124.95 . 1 94 95 GLU N N 119.05 . 1 95 96 LYS N N 120.55 . 1 96 97 LEU N N 122.65 . 1 98 99 ALA N N 120.15 . 1 99 100 THR N N 114.85 . 1 100 102 ASN ND2 N 113.00 . 1 101 102 ASN N N 113.05 . 1 stop_ save_