data_1065 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Conformation of Thymosin beta4: A Nuclear Magnetic Resonance and Simulated Annealing Study ; _BMRB_accession_number 1065 _BMRB_flat_file_name bmr1065.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _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 Zarbock Jutta . . 2 Oschkinat Hartmut . . 3 Hannappel Ewald . . 4 Kalbacher Hubert . . 5 Voelter Wolfgang . . 6 Holak Tadeusz A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 216 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-14 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 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 ; Zarbock, Jutta, Oschkinat, Hartmut, Hannappel, Ewald, Kalbacher, Hubert, Voelter, Wolfgang, Holak, Tadeusz A., "Solution Conformation of Thymosin beta4: A Nuclear Magnetic Resonance and Simulated Annealing Study," Biochemistry 29, 7814-7821 (1990). ; _Citation_title ; Solution Conformation of Thymosin beta4: A Nuclear Magnetic Resonance and Simulated Annealing Study ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zarbock Jutta . . 2 Oschkinat Hartmut . . 3 Hannappel Ewald . . 4 Kalbacher Hubert . . 5 Voelter Wolfgang . . 6 Holak Tadeusz A. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 29 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7814 _Page_last 7821 _Year 1990 _Details . save_ ################################## # Molecular system description # ################################## save_system_thymosin_beta-4 _Saveframe_category molecular_system _Mol_system_name 'thymosin beta-4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'thymosin beta-4' $thymosin_beta-4 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_thymosin_beta-4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'thymosin beta-4' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; XDKPDMAEIEKFDKSKLKKT ETQEKNPLPSKETIEQEKQA GES ; loop_ _Residue_seq_code _Residue_label 1 X 2 ASP 3 LYS 4 PRO 5 ASP 6 MET 7 ALA 8 GLU 9 ILE 10 GLU 11 LYS 12 PHE 13 ASP 14 LYS 15 SER 16 LYS 17 LEU 18 LYS 19 LYS 20 THR 21 GLU 22 THR 23 GLN 24 GLU 25 LYS 26 ASN 27 PRO 28 LEU 29 PRO 30 SER 31 LYS 32 GLU 33 THR 34 ILE 35 GLU 36 GLN 37 GLU 38 LYS 39 GLN 40 ALA 41 GLY 42 GLU 43 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 4PL7 "Structure Of Komagataella Pastoris Actin-thymosin Beta4 Hybrid" 97.67 440 100.00 100.00 3.19e-17 PDB 4PL8 "Structure Of Rabbit Skeletal Muscle Actin In Complex With A Hybrid Peptide Comprising Thymosin Beta4 And The Lysine-rich Region" 97.67 73 100.00 100.00 5.41e-18 DBJ BAB27097 "unnamed protein product [Mus musculus]" 97.67 44 100.00 100.00 1.69e-18 DBJ BAE36832 "unnamed protein product [Mus musculus]" 97.67 44 100.00 100.00 1.69e-18 DBJ BAE40890 "unnamed protein product [Mus musculus]" 97.67 44 100.00 100.00 1.69e-18 DBJ BAE41328 "unnamed protein product [Mus musculus]" 97.67 44 100.00 100.00 1.69e-18 DBJ BAG34690 "unnamed protein product [Homo sapiens]" 97.67 44 100.00 100.00 1.69e-18 EMBL CAA26323 "unnamed protein product [Homo sapiens]" 86.05 37 100.00 100.00 3.40e-14 EMBL CAA34187 "unnamed protein product [Mus musculus]" 97.67 50 100.00 100.00 1.79e-18 EMBL CAA34188 "unnamed protein product [Mus musculus]" 97.67 44 100.00 100.00 1.69e-18 EMBL CAC43317 "thymosin beta-4 [Homo sapiens]" 97.67 44 100.00 100.00 1.69e-18 EMBL CAH92061 "hypothetical protein [Pongo abelii]" 81.40 37 100.00 100.00 1.36e-13 GB AAA36745 "thymosin beta-4 [Homo sapiens]" 97.67 44 100.00 100.00 1.69e-18 GB AAA42062 "thymosin beta-4 protein [Rattus norvegicus]" 97.67 44 100.00 100.00 1.69e-18 GB AAA42245 "thymosin beta-4 peptide [Rattus norvegicus]" 97.67 44 97.62 97.62 7.03e-18 GB AAA42246 "thymosin beta-4 precursor, partial [Rattus norvegicus]" 97.67 56 100.00 100.00 1.64e-18 GB AAC52490 "thymosin B4 [Mus musculus]" 97.67 44 100.00 100.00 1.69e-18 REF NP_001001315 "thymosin, beta 4 [Gallus gallus]" 97.67 45 100.00 100.00 2.09e-18 REF NP_001037883 "thymosin beta-4 [Xenopus (Silurana) tropicalis]" 86.05 42 97.30 100.00 2.36e-14 REF NP_001038020 "thymosin beta-4 [Sus scrofa]" 97.67 44 100.00 100.00 1.69e-18 REF NP_001106702 "thymosin beta-4 [Bos taurus]" 97.67 44 100.00 100.00 1.69e-18 REF NP_001126333 "thymosin beta-4 [Pongo abelii]" 97.67 44 100.00 100.00 1.69e-18 SP P20065 "RecName: Full=Thymosin beta-4; Short=T beta 4; Contains: RecName: Full=Hematopoietic system regulatory peptide; AltName: Full=S" 97.67 50 100.00 100.00 1.79e-18 SP P34032 "RecName: Full=Thymosin beta-4; Short=T beta 4; Contains: RecName: Full=Hematopoietic system regulatory peptide; AltName: Full=S" 97.67 44 100.00 100.00 1.80e-18 SP P62326 "RecName: Full=Thymosin beta-4; Short=T beta-4; Contains: RecName: Full=Hematopoietic system regulatory peptide; AltName: Full=S" 97.67 44 100.00 100.00 1.69e-18 SP P62327 "RecName: Full=Thymosin beta-4; Short=T beta-4; Contains: RecName: Full=Hematopoietic system regulatory peptide; AltName: Full=S" 97.67 44 100.00 100.00 1.69e-18 SP P62328 "RecName: Full=Thymosin beta-4; Short=T beta-4; AltName: Full=Fx; Contains: RecName: Full=Hematopoietic system regulatory peptid" 97.67 44 100.00 100.00 1.69e-18 TPG DAA12549 "TPA: thymosin, beta 4 [Bos taurus]" 97.67 44 100.00 100.00 1.69e-18 TPG DAA22684 "TPA: thymosin, beta 4-like [Bos taurus]" 97.67 44 97.62 100.00 7.42e-18 TPG DAA24551 "TPA: thymosin, beta 4-like [Bos taurus]" 97.67 44 97.62 100.00 7.42e-18 TPG DAA33518 "TPA: thymosin beta-4 [Bos taurus]" 97.67 44 97.62 100.00 5.48e-18 TPG DAA33801 "TPA: thymosin, beta 4-like [Bos taurus]" 97.67 44 100.00 100.00 1.69e-18 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Tissue $thymosin_beta-4 cow 9909 Eukaryota Metazoa Bos primigenius generic thymus 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_beta-4 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5 . na temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label DSS H . . ppm 0 . . . . . $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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . 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 'thymosin beta-4' _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 ASP H H 8.33 . 1 2 . 2 ASP HA H 4.61 . 1 3 . 2 ASP HB2 H 2.6 . 2 4 . 2 ASP HB3 H 2.74 . 2 5 . 3 LYS H H 7.89 . 1 6 . 3 LYS HA H 4.42 . 1 7 . 3 LYS HB2 H 2.3 . 2 8 . 3 LYS HB3 H 2.37 . 2 9 . 3 LYS HG2 H 1.83 . 1 10 . 3 LYS HG3 H 1.83 . 1 11 . 4 PRO HA H 4.35 . 1 12 . 4 PRO HB2 H 2.2 . 1 13 . 4 PRO HB3 H 2.2 . 1 14 . 4 PRO HG2 H 1.86 . 1 15 . 4 PRO HG3 H 1.86 . 1 16 . 5 ASP H H 8.03 . 1 17 . 5 ASP HA H 4.58 . 1 18 . 5 ASP HB2 H 2.69 . 2 19 . 5 ASP HB3 H 2.78 . 2 20 . 6 MET H H 8.07 . 1 21 . 6 MET HA H 4.3 . 1 22 . 6 MET HB2 H 2.04 . 2 23 . 6 MET HB3 H 2.12 . 2 24 . 6 MET HG2 H 2.56 . 2 25 . 6 MET HG3 H 2.86 . 2 26 . 7 ALA H H 8.03 . 1 27 . 7 ALA HA H 4.16 . 1 28 . 7 ALA HB H 1.45 . 1 29 . 8 GLU H H 7.73 . 1 30 . 8 GLU HA H 4.13 . 1 31 . 8 GLU HB2 H 1.96 . 2 32 . 8 GLU HB3 H 2.11 . 2 33 . 8 GLU HG2 H 2.34 . 1 34 . 8 GLU HG3 H 2.34 . 1 35 . 9 ILE H H 7.65 . 1 36 . 9 ILE HA H 3.78 . 1 37 . 9 ILE HB H 1.65 . 1 38 . 9 ILE HG12 H 1.17 . 1 39 . 9 ILE HG13 H 1.17 . 1 40 . 9 ILE HG2 H .95 . 1 41 . 9 ILE HD1 H .82 . 1 42 . 10 GLU H H 8.1 . 1 43 . 10 GLU HA H 4.11 . 1 44 . 10 GLU HB2 H 1.9 . 2 45 . 10 GLU HB3 H 2.1 . 2 46 . 10 GLU HG2 H 2.36 . 1 47 . 10 GLU HG3 H 2.36 . 1 48 . 11 LYS H H 7.67 . 1 49 . 11 LYS HA H 3.96 . 1 50 . 11 LYS HB2 H 1.85 . 1 51 . 11 LYS HB3 H 1.85 . 1 52 . 11 LYS HG2 H 1.65 . 1 53 . 11 LYS HG3 H 1.65 . 1 54 . 12 PHE H H 8.15 . 1 55 . 12 PHE HA H 4.27 . 1 56 . 12 PHE HB2 H 3.25 . 1 57 . 12 PHE HB3 H 3.25 . 1 58 . 12 PHE HD1 H 7.24 . 1 59 . 12 PHE HD2 H 7.24 . 1 60 . 13 ASP H H 8.62 . 1 61 . 13 ASP HA H 4.35 . 1 62 . 13 ASP HB2 H 2.74 . 2 63 . 13 ASP HB3 H 2.82 . 2 64 . 14 LYS H H 8.39 . 1 65 . 14 LYS HA H 4.17 . 1 66 . 14 LYS HB2 H 1.9 . 1 67 . 14 LYS HB3 H 1.9 . 1 68 . 14 LYS HG2 H 1.39 . 1 69 . 14 LYS HG3 H 1.39 . 1 70 . 14 LYS HD2 H 1.5 . 1 71 . 14 LYS HD3 H 1.5 . 1 72 . 15 SER H H 8.14 . 1 73 . 15 SER HA H 4.1 . 1 74 . 15 SER HB2 H 3.97 . 1 75 . 15 SER HB3 H 3.97 . 1 76 . 16 LYS H H 7.57 . 1 77 . 16 LYS HA H 4 . 1 78 . 16 LYS HB2 H 1.8 . 1 79 . 16 LYS HB3 H 1.8 . 1 80 . 16 LYS HG2 H 1.37 . 1 81 . 16 LYS HG3 H 1.37 . 1 82 . 16 LYS HD2 H 1.6 . 1 83 . 16 LYS HD3 H 1.6 . 1 84 . 17 LEU H H 7.68 . 1 85 . 17 LEU HA H 4.11 . 1 86 . 17 LEU HB2 H 1.64 . 1 87 . 17 LEU HB3 H 1.64 . 1 88 . 17 LEU HG H 1.35 . 1 89 . 17 LEU HD1 H .9 . 1 90 . 17 LEU HD2 H .9 . 1 91 . 18 LYS H H 7.9 . 1 92 . 18 LYS HA H 4.12 . 1 93 . 19 LYS H H 7.88 . 1 94 . 19 LYS HA H 4.64 . 1 95 . 20 THR H H 7.88 . 1 96 . 20 THR HA H 4.07 . 1 97 . 20 THR HB H 4.34 . 1 98 . 20 THR HG2 H 1.24 . 1 99 . 21 GLU H H 8.25 . 1 100 . 21 GLU HA H 4.14 . 1 101 . 21 GLU HB2 H 2.15 . 1 102 . 21 GLU HB3 H 2.15 . 1 103 . 21 GLU HG2 H 2.4 . 1 104 . 21 GLU HG3 H 2.4 . 1 105 . 22 THR H H 7.83 . 1 106 . 22 THR HA H 4.17 . 1 107 . 22 THR HB H 4.31 . 1 108 . 22 THR HG2 H 1.24 . 1 109 . 23 GLN H H 7.94 . 1 110 . 23 GLN HA H 4.23 . 1 111 . 23 GLN HB2 H 2.15 . 1 112 . 23 GLN HB3 H 2.15 . 1 113 . 23 GLN HG2 H 2.4 . 1 114 . 23 GLN HG3 H 2.4 . 1 115 . 23 GLN HE21 H 6.52 . 2 116 . 23 GLN HE22 H 7.3 . 2 117 . 24 GLU H H 8.2 . 1 118 . 24 GLU HA H 4.2 . 1 119 . 24 GLU HB2 H 2.01 . 2 120 . 24 GLU HB3 H 2.07 . 2 121 . 24 GLU HG2 H 2.3 . 1 122 . 24 GLU HG3 H 2.3 . 1 123 . 25 LYS H H 7.9 . 1 124 . 25 LYS HA H 4.31 . 1 125 . 25 LYS HB2 H 1.75 . 2 126 . 25 LYS HB3 H 1.83 . 2 127 . 25 LYS HG2 H 1.47 . 1 128 . 25 LYS HG3 H 1.47 . 1 129 . 26 ASN H H 7.94 . 1 130 . 26 ASN HA H 4.94 . 1 131 . 26 ASN HB2 H 2.7 . 2 132 . 26 ASN HB3 H 2.82 . 2 133 . 26 ASN HD21 H 6.37 . 2 134 . 26 ASN HD22 H 7.32 . 2 135 . 27 PRO HA H 4.45 . 1 136 . 27 PRO HD2 H 3.71 . 1 137 . 27 PRO HD3 H 3.71 . 1 138 . 28 LEU H H 7.67 . 1 139 . 28 LEU HA H 4.56 . 1 140 . 28 LEU HB2 H 1.64 . 2 141 . 28 LEU HB3 H 1.69 . 2 142 . 28 LEU HG H 1.37 . 1 143 . 28 LEU HD1 H .84 . 2 144 . 28 LEU HD2 H .89 . 2 145 . 29 PRO HA H 4.41 . 1 146 . 29 PRO HB2 H 1.9 . 2 147 . 29 PRO HB3 H 2.18 . 2 148 . 30 SER H H 7.98 . 1 149 . 30 SER HA H 4.5 . 1 150 . 31 LYS H H 8.39 . 1 151 . 31 LYS HA H 3.97 . 1 152 . 31 LYS HB2 H 1.86 . 2 153 . 31 LYS HB3 H 1.8 . 2 154 . 31 LYS HG2 H 1.41 . 1 155 . 31 LYS HG3 H 1.41 . 1 156 . 32 GLU H H 8.65 . 1 157 . 32 GLU HA H 4.06 . 1 158 . 32 GLU HB2 H 1.96 . 2 159 . 32 GLU HB3 H 2.04 . 2 160 . 32 GLU HG2 H 2.28 . 2 161 . 32 GLU HG3 H 2.43 . 2 162 . 33 THR H H 7.92 . 1 163 . 33 THR HA H 4 . 1 164 . 33 THR HB H 4.31 . 1 165 . 33 THR HG2 H 1.24 . 1 166 . 34 ILE H H 7.8 . 1 167 . 34 ILE HA H 3.71 . 1 168 . 34 ILE HB H 1.91 . 1 169 . 34 ILE HG12 H 1.1 . 2 170 . 34 ILE HG13 H 1.6 . 2 171 . 34 ILE HG2 H .87 . 1 172 . 34 ILE HD1 H .83 . 1 173 . 35 GLU H H 8.26 . 1 174 . 35 GLU HA H 3.96 . 1 175 . 35 GLU HB2 H 2.02 . 2 176 . 35 GLU HB3 H 2.08 . 2 177 . 35 GLU HG2 H 2.28 . 2 178 . 35 GLU HG3 H 2.45 . 2 179 . 36 GLN H H 7.93 . 1 180 . 36 GLN HA H 4.05 . 1 181 . 36 GLN HB2 H 2.18 . 2 182 . 36 GLN HB3 H 2.22 . 2 183 . 36 GLN HG2 H 2.18 . 2 184 . 36 GLN HG3 H 2.48 . 2 185 . 36 GLN HE21 H 7.3 . 2 186 . 36 GLN HE22 H 6.52 . 2 187 . 37 GLU H H 8.13 . 1 188 . 37 GLU HA H 4.08 . 1 189 . 37 GLU HB2 H 2.14 . 1 190 . 37 GLU HB3 H 2.14 . 1 191 . 37 GLU HG2 H 2.34 . 2 192 . 37 GLU HG3 H 2.39 . 2 193 . 38 LYS H H 8.29 . 1 194 . 38 LYS HA H 4.11 . 1 195 . 38 LYS HB2 H 1.9 . 1 196 . 38 LYS HB3 H 1.9 . 1 197 . 38 LYS HG2 H 1.5 . 1 198 . 38 LYS HG3 H 1.5 . 1 199 . 39 GLN H H 8 . 1 200 . 39 GLN HA H 4.16 . 1 201 . 39 GLN HB2 H 2.15 . 2 202 . 39 GLN HB3 H 2.11 . 2 203 . 39 GLN HG2 H 2.48 . 2 204 . 39 GLN HG3 H 2.39 . 2 205 . 39 GLN HE21 H 6.46 . 2 206 . 39 GLN HE22 H 7.02 . 2 207 . 40 ALA H H 7.96 . 1 208 . 40 ALA HA H 4.22 . 1 209 . 40 ALA HB H 1.46 . 1 210 . 41 GLY H H 7.96 . 1 211 . 41 GLY HA2 H 3.96 . 1 212 . 41 GLY HA3 H 3.96 . 1 213 . 42 GLU H H 7.81 . 1 214 . 42 GLU HA H 4.3 . 1 215 . 43 SER H H 7.8 . 1 216 . 43 SER HA H 4.28 . 1 stop_ save_