data_17458 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR STRUCTURE OF THYMOSIN ALPHA-1 ; _BMRB_accession_number 17458 _BMRB_flat_file_name bmr17458.str _Entry_type original _Submission_date 2011-02-11 _Accession_date 2011-02-11 _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 Elizondo-Riojas Miguel A. . 2 Gorenstein David G. . 3 Volk David E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 156 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-09 update BMRB 'update entry citation' 2012-01-06 update author 'update chemical shifts' 2011-12-08 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of human thymosin alpha-1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22115779 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Elizondo-Riojas Miguel-Angel . . 2 Chamow Steven M. . 3 Tuthill Cynthia W. . 4 Gorenstein David G. . 5 Volk David E. . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_name_full 'Biochemical and biophysical research communications' _Journal_volume 416 _Journal_issue 3-4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 356 _Page_last 361 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Thymosin-Alpha1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Thymosin-Alpha1 $Thymosin-Alpha1 ACE $ACE 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_Thymosin-Alpha1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Thymosin-Alpha1 _Molecular_mass 3070.300 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; SDAAVDTSSEITTKDLKEKK EVVEEAEN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 SER 2 3 ASP 3 4 ALA 4 5 ALA 5 6 VAL 6 7 ASP 7 8 THR 8 9 SER 9 10 SER 10 11 GLU 11 12 ILE 12 13 THR 13 14 THR 14 15 LYS 15 16 ASP 16 17 LEU 17 18 LYS 18 19 GLU 19 20 LYS 20 21 LYS 21 22 GLU 22 23 VAL 23 24 VAL 24 25 GLU 25 26 GLU 26 27 ALA 27 28 GLU 28 29 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 BMRB 19901 Thymosin_alpha_1_polypeptide 100.00 29 100.00 100.00 1.53e-07 PDB 2L9I "Nmr Structure Of Thymosin Alpha-1" 100.00 29 100.00 100.00 1.53e-07 PDB 2MNQ "1h, 13c, And 15n Chemical Shift Assignments For Thymosin Alpha 1" 100.00 29 100.00 100.00 1.53e-07 DBJ BAC29913 "unnamed protein product [Mus musculus]" 100.00 111 100.00 100.00 1.78e-07 DBJ BAC39141 "unnamed protein product [Mus musculus]" 100.00 111 100.00 100.00 1.78e-07 DBJ BAC40090 "unnamed protein product [Mus musculus]" 100.00 171 100.00 100.00 2.36e-07 DBJ BAD97325 "prothymosin, alpha (gene sequence 28) variant [Homo sapiens]" 100.00 110 100.00 100.00 1.72e-07 DBJ BAE20932 "unnamed protein product [Mus musculus]" 100.00 111 100.00 100.00 1.78e-07 EMBL CAA39028 "alpha-prothymosin [Rattus rattus]" 100.00 112 100.00 100.00 1.88e-07 EMBL CAA39601 "prothymosin alpha [Mus musculus]" 100.00 111 100.00 100.00 1.78e-07 EMBL CAH92370 "hypothetical protein [Pongo abelii]" 100.00 110 100.00 100.00 1.83e-07 GB AAA40758 "alpha-prothymosin [Rattus norvegicus]" 100.00 112 100.00 100.00 1.88e-07 GB AAA41931 "prothymosin-alpha [Rattus norvegicus]" 100.00 112 100.00 100.00 1.88e-07 GB AAA41941 "prothymosin-alpha, partial [Rattus norvegicus]" 100.00 87 100.00 100.00 1.08e-07 GB AAA41942 "prothymosin-alpha, partial [Rattus norvegicus]" 100.00 87 100.00 100.00 1.07e-07 GB AAA42241 "prothymosin precursor [Rattus norvegicus]" 100.00 112 100.00 100.00 1.88e-07 PRF 770552A "thymosin alpha1" 100.00 28 100.00 100.00 1.52e-07 REF NP_001092755 "prothymosin alpha isoform 1 [Homo sapiens]" 100.00 111 100.00 100.00 1.76e-07 REF NP_001126395 "prothymosin alpha [Pongo abelii]" 100.00 110 100.00 100.00 1.83e-07 REF NP_001153558 "prothymosin alpha [Sus scrofa]" 100.00 110 100.00 100.00 1.67e-07 REF NP_001291804 "prothymosin, alpha [Ailuropoda melanoleuca]" 100.00 110 100.00 100.00 1.67e-07 REF NP_002814 "prothymosin alpha isoform 2 [Homo sapiens]" 100.00 110 100.00 100.00 1.72e-07 SP P01252 "RecName: Full=Prothymosin alpha; Contains: RecName: Full=Prothymosin alpha, N-terminally processed; Contains: RecName: Full=Thy" 100.00 110 100.00 100.00 1.67e-07 SP P06302 "RecName: Full=Prothymosin alpha; Contains: RecName: Full=Prothymosin alpha, N-terminally processed; Contains: RecName: Full=Thy" 100.00 112 100.00 100.00 1.88e-07 SP P06454 "RecName: Full=Prothymosin alpha; Contains: RecName: Full=Prothymosin alpha, N-terminally processed; Contains: RecName: Full=Thy" 100.00 111 100.00 100.00 1.76e-07 SP P26350 "RecName: Full=Prothymosin alpha; Contains: RecName: Full=Prothymosin alpha, N-terminally processed; Contains: RecName: Full=Thy" 100.00 111 100.00 100.00 1.78e-07 SP Q5R790 "RecName: Full=Prothymosin alpha; Contains: RecName: Full=Thymosin alpha; Contains: RecName: Full=Prothymosin alpha, N-terminall" 100.00 110 100.00 100.00 1.83e-07 TPG DAA32328 "TPA: hypothetical protein BOS_2215 [Bos taurus]" 100.00 111 100.00 100.00 1.64e-07 stop_ save_ ############# # Ligands # ############# save_ACE _Saveframe_category ligand _Mol_type non-polymer _Name_common "ACE (ACETYL GROUP)" _BMRB_code . _PDB_code ACE _Molecular_mass 44.053 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Feb 16 16:02:41 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 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 DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ _Mol_thiol_state . _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 $Thymosin-Alpha1 human 9606 Eukaryota Metazoa Homo Sapiens 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 $Thymosin-Alpha1 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '40% TRIFLUOROETHANOL' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Thymosin-Alpha1 28.8 mg 'natural abundance' TFE 40 % 'natural abundance' D2O 10 % 'natural abundance' H2O 50 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 9.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task 'molecular dynamics' minimization 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 298 . K pH 4.9 . pH pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Thymosin-Alpha1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 1 SER H H 8.150 0.005 1 2 2 1 SER HA H 4.487 0.005 1 3 2 1 SER HB2 H 3.987 0.005 2 4 2 1 SER HB3 H 3.892 0.005 2 5 3 2 ASP H H 8.471 0.005 1 6 3 2 ASP HA H 4.680 0.005 1 7 3 2 ASP HB2 H 2.823 0.005 2 8 3 2 ASP HB3 H 2.770 0.005 2 9 4 3 ALA H H 8.127 0.005 1 10 4 3 ALA HA H 4.335 0.005 1 11 4 3 ALA HB H 1.468 0.005 1 12 5 4 ALA H H 8.112 0.005 1 13 5 4 ALA HA H 4.358 0.005 1 14 5 4 ALA HB H 1.490 0.005 1 15 6 5 VAL H H 7.840 0.005 1 16 6 5 VAL HA H 4.090 0.005 1 17 6 5 VAL HB H 2.173 0.005 1 18 6 5 VAL HG1 H 1.030 0.005 2 19 6 5 VAL HG2 H 1.000 0.005 2 20 7 6 ASP H H 8.370 0.005 1 21 7 6 ASP HA H 4.766 0.005 1 22 7 6 ASP HB2 H 2.916 0.005 2 23 7 6 ASP HB3 H 2.829 0.005 2 24 8 7 THR H H 8.248 0.005 1 25 8 7 THR HA H 4.300 0.005 1 26 8 7 THR HB H 4.420 0.005 1 27 8 7 THR HG2 H 1.316 0.005 1 28 9 8 SER H H 8.420 0.005 1 29 9 8 SER HA H 4.380 0.005 1 30 9 8 SER HB2 H 4.070 0.005 2 31 9 8 SER HB3 H 4.040 0.005 2 32 10 9 SER H H 8.300 0.005 1 33 10 9 SER HA H 4.440 0.005 1 34 10 9 SER HB2 H 4.060 0.005 2 35 10 9 SER HB3 H 4.000 0.005 2 36 11 10 GLU H H 8.278 0.005 1 37 11 10 GLU HA H 4.260 0.005 1 38 11 10 GLU HB2 H 2.205 0.005 1 39 11 10 GLU HB3 H 2.205 0.005 1 40 11 10 GLU HG2 H 2.498 0.005 2 41 11 10 GLU HG3 H 2.444 0.005 2 42 12 11 ILE H H 8.090 0.005 1 43 12 11 ILE HA H 4.013 0.005 1 44 12 11 ILE HB H 2.003 0.005 1 45 12 11 ILE HG12 H 1.710 0.005 2 46 12 11 ILE HG13 H 1.298 0.005 2 47 12 11 ILE HG2 H 1.018 0.005 1 48 12 11 ILE HD1 H 0.938 0.005 1 49 13 12 THR H H 8.101 0.005 1 50 13 12 THR HA H 4.260 0.005 1 51 13 12 THR HB H 4.390 0.005 1 52 13 12 THR HG2 H 1.348 0.005 1 53 14 13 THR H H 8.059 0.005 1 54 14 13 THR HA H 4.150 0.005 1 55 14 13 THR HB H 4.370 0.005 1 56 14 13 THR HG2 H 1.332 0.005 1 57 15 14 LYS H H 7.983 0.005 1 58 15 14 LYS HA H 4.115 0.005 1 59 15 14 LYS HB2 H 1.990 0.005 1 60 15 14 LYS HB3 H 1.990 0.005 1 61 15 14 LYS HG2 H 1.590 0.005 2 62 15 14 LYS HG3 H 1.510 0.005 2 63 15 14 LYS HD2 H 1.740 0.005 1 64 15 14 LYS HD3 H 1.740 0.005 1 65 15 14 LYS HE2 H 3.050 0.005 1 66 15 14 LYS HE3 H 3.050 0.005 1 67 16 15 ASP H H 8.197 0.005 1 68 16 15 ASP HA H 4.559 0.005 1 69 16 15 ASP HB2 H 2.890 0.005 2 70 16 15 ASP HB3 H 2.850 0.005 2 71 17 16 LEU H H 8.046 0.005 1 72 17 16 LEU HA H 4.187 0.005 1 73 17 16 LEU HB2 H 1.883 0.005 4 74 17 16 LEU HB3 H 1.714 0.005 4 75 17 16 LEU HG H 1.817 0.005 4 76 17 16 LEU HD1 H 0.984 0.005 2 77 17 16 LEU HD2 H 0.951 0.005 2 78 18 17 LYS H H 8.240 0.005 1 79 18 17 LYS HA H 4.054 0.005 1 80 18 17 LYS HB2 H 2.000 0.005 1 81 18 17 LYS HB3 H 2.000 0.005 1 82 18 17 LYS HG2 H 1.490 0.005 1 83 18 17 LYS HG3 H 1.490 0.005 1 84 18 17 LYS HD2 H 1.750 0.005 2 85 18 17 LYS HD3 H 1.640 0.005 2 86 18 17 LYS HE2 H 3.030 0.005 1 87 18 17 LYS HE3 H 3.030 0.005 1 88 19 18 GLU H H 8.164 0.005 1 89 19 18 GLU HA H 4.201 0.005 1 90 19 18 GLU HB2 H 2.259 0.005 2 91 19 18 GLU HB3 H 2.199 0.005 2 92 19 18 GLU HG2 H 2.615 0.005 2 93 19 18 GLU HG3 H 2.443 0.005 2 94 20 19 LYS H H 8.096 0.005 1 95 20 19 LYS HA H 4.144 0.005 1 96 20 19 LYS HB2 H 2.007 0.005 2 97 20 19 LYS HB3 H 1.970 0.005 2 98 20 19 LYS HG2 H 1.513 0.005 2 99 20 19 LYS HG3 H 1.334 0.005 2 100 20 19 LYS HD2 H 1.717 0.005 2 101 20 19 LYS HD3 H 1.675 0.005 2 102 20 19 LYS HE2 H 3.030 0.005 1 103 20 19 LYS HE3 H 3.030 0.005 1 104 21 20 LYS H H 8.244 0.005 1 105 21 20 LYS HA H 4.102 0.005 1 106 21 20 LYS HB2 H 2.220 0.005 2 107 21 20 LYS HB3 H 1.990 0.005 2 108 21 20 LYS HG2 H 1.590 0.005 2 109 21 20 LYS HG3 H 1.490 0.005 2 110 21 20 LYS HD2 H 1.960 0.005 2 111 21 20 LYS HD3 H 1.740 0.005 2 112 21 20 LYS HE2 H 3.020 0.005 1 113 21 20 LYS HE3 H 3.020 0.005 1 114 22 21 GLU H H 8.054 0.005 1 115 22 21 GLU HA H 4.214 0.005 1 116 22 21 GLU HB2 H 2.245 0.005 2 117 22 21 GLU HB3 H 2.218 0.005 2 118 22 21 GLU HG2 H 2.582 0.005 2 119 22 21 GLU HG3 H 2.470 0.005 2 120 23 22 VAL H H 7.899 0.005 1 121 23 22 VAL HA H 3.910 0.005 1 122 23 22 VAL HB H 2.289 0.005 1 123 23 22 VAL HG1 H 1.127 0.005 2 124 23 22 VAL HG2 H 1.020 0.005 2 125 24 23 VAL H H 7.987 0.005 1 126 24 23 VAL HA H 3.890 0.005 1 127 24 23 VAL HB H 2.222 0.005 1 128 24 23 VAL HG1 H 1.090 0.005 2 129 24 23 VAL HG2 H 1.004 0.005 2 130 25 24 GLU H H 8.273 0.005 1 131 25 24 GLU HA H 4.210 0.005 1 132 25 24 GLU HB2 H 2.250 0.005 2 133 25 24 GLU HB3 H 2.190 0.005 2 134 25 24 GLU HG2 H 2.590 0.005 2 135 25 24 GLU HG3 H 2.470 0.005 2 136 26 25 GLU H H 8.139 0.005 1 137 26 25 GLU HA H 4.302 0.005 1 138 26 25 GLU HB2 H 2.224 0.005 2 139 26 25 GLU HB3 H 2.197 0.005 2 140 26 25 GLU HG2 H 2.648 0.005 2 141 26 25 GLU HG3 H 2.537 0.005 2 142 27 26 ALA H H 8.043 0.005 1 143 27 26 ALA HA H 4.370 0.005 1 144 27 26 ALA HB H 1.550 0.005 1 145 28 27 GLU H H 8.005 0.005 1 146 28 27 GLU HA H 4.428 0.005 1 147 28 27 GLU HB2 H 2.250 0.005 2 148 28 27 GLU HB3 H 2.100 0.005 2 149 28 27 GLU HG2 H 2.590 0.005 2 150 28 27 GLU HG3 H 2.510 0.005 2 151 29 28 ASN H H 7.842 0.005 1 152 29 28 ASN HA H 4.620 0.005 1 153 29 28 ASN HB2 H 2.870 0.005 2 154 29 28 ASN HB3 H 2.770 0.005 2 155 29 28 ASN HD21 H 7.580 0.005 2 156 29 28 ASN HD22 H 6.760 0.005 2 stop_ loop_ _Atom_shift_assign_ID_ambiguity 73 '74,75' stop_ save_