data_1642 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complete Assignment of the Noncarbonylic Carbon-13 Resonances of Tendamistat ; _BMRB_accession_number 1642 _BMRB_flat_file_name bmr1642.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-13 _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 Kessler Horst . . 2 Schmieder Peter . . 3 Bermel W. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 255 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-15 revision BMRB 'Complete natural source information' 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 ; Kessler, Horst, Schmieder, Peter, Bermel, W., "Complete Assignment of the Noncarbonylic Carbon-13 Resonances of Tendamistat," Biopolymers 30, 465-475 (1990). ; _Citation_title 'Complete Assignment of the Noncarbonylic Carbon-13 Resonances of Tendamistat' _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 Kessler Horst . . 2 Schmieder Peter . . 3 Bermel W. . . stop_ _Journal_abbreviation Biopolymers _Journal_volume 30 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 465 _Page_last 475 _Year 1990 _Details . save_ ################################## # Molecular system description # ################################## save_system_tendamistat _Saveframe_category molecular_system _Mol_system_name tendamistat _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label tendamistat $tendamistat stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_tendamistat _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common tendamistat _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; DTTVSEPAPSCVTLYQSWRY SQADNGCAETVTVKVVYEDD TEGLCYAVAPGQITTVGDGY IGSHGHARYLARCL ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 THR 3 THR 4 VAL 5 SER 6 GLU 7 PRO 8 ALA 9 PRO 10 SER 11 CYS 12 VAL 13 THR 14 LEU 15 TYR 16 GLN 17 SER 18 TRP 19 ARG 20 TYR 21 SER 22 GLN 23 ALA 24 ASP 25 ASN 26 GLY 27 CYS 28 ALA 29 GLU 30 THR 31 VAL 32 THR 33 VAL 34 LYS 35 VAL 36 VAL 37 TYR 38 GLU 39 ASP 40 ASP 41 THR 42 GLU 43 GLY 44 LEU 45 CYS 46 TYR 47 ALA 48 VAL 49 ALA 50 PRO 51 GLY 52 GLN 53 ILE 54 THR 55 THR 56 VAL 57 GLY 58 ASP 59 GLY 60 TYR 61 ILE 62 GLY 63 SER 64 HIS 65 GLY 66 HIS 67 ALA 68 ARG 69 TYR 70 LEU 71 ALA 72 ARG 73 CYS 74 LEU 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 1BVN "Pig Pancreatic Alpha-Amylase In Complex With The Proteinaceous Inhibitor Tendamistat" 100.00 74 100.00 100.00 8.75e-46 PDB 1HOE "Crystal Structure Determination, Refinement And The Molecular Model Of The Alpha-Amylase Inhibitor Hoe-467a" 100.00 74 100.00 100.00 8.75e-46 PDB 1OK0 "Crystal Structure Of Tendamistat" 100.00 74 100.00 100.00 8.75e-46 PDB 2AIT "Determination Of The Complete Three-Dimensional Structure Of The Alpha-Amylase Inhibitor Tendamistat In Aqueous Solution By Nuc" 100.00 74 100.00 100.00 8.75e-46 PDB 3AIT "Restrained Energy Refinement With Two Different Algorithms And Force Fields Of The Structure Of The Alpha-Amylase Inhibitor Ten" 100.00 74 100.00 100.00 8.75e-46 PDB 4AIT "Restrained Energy Refinement With Two Different Algorithms And Force Fields Of The Structure Of The Alpha-Amylase Inhibitor Ten" 100.00 74 100.00 100.00 8.75e-46 GB AAA26686 "alpha-amylase inhibitor (tendamistat) [Streptomyces tendae]" 100.00 104 98.65 100.00 3.93e-46 PRF 0706243A "inhibitor Hoe476A,alpha amylase [Streptomyces tendae]" 100.00 74 100.00 100.00 8.75e-46 PRF 0706243A:PDB=1HOE,2AIT,3AIT,4AIT "inhibitor Hoe476A,alpha amylase [Streptomyces tendae]" 100.00 74 100.00 100.00 8.75e-46 SP P01092 "RecName: Full=Alpha-amylase inhibitor HOE-467A; AltName: Full=Tendamistat; Flags: Precursor" 100.00 104 98.65 100.00 3.93e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $tendamistat . 1932 Bacteria . Streptomyces tendae 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 $tendamistat '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 3.2 . na temperature 320 . 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 TSP C . . 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 tendamistat _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 . 1 ASP CA C 50.8 . 1 2 . 1 ASP CB C 36.9 . 1 3 . 2 THR CA C 59.65 . 1 4 . 2 THR CB C 67.25 . 1 5 . 2 THR CG2 C 19.15 . 1 6 . 3 THR CA C 59.6 . 1 7 . 3 THR CB C 67.35 . 1 8 . 3 THR CG2 C 19.2 . 1 9 . 4 VAL CA C 59.75 . 1 10 . 4 VAL CB C 30.45 . 1 11 . 4 VAL CG1 C 18 . 2 12 . 4 VAL CG2 C 18.75 . 2 13 . 5 SER CA C 55.5 . 1 14 . 5 SER CB C 61.6 . 1 15 . 6 GLU CA C 51.3 . 1 16 . 6 GLU CB C 26.65 . 1 17 . 6 GLU CG C 30.15 . 1 18 . 7 PRO CA C 60.9 . 1 19 . 7 PRO CB C 29.85 . 1 20 . 7 PRO CG C 25 . 1 21 . 7 PRO CD C 48.65 . 1 22 . 8 ALA CA C 48.2 . 1 23 . 8 ALA CB C 14.8 . 1 24 . 9 PRO CA C 60.75 . 1 25 . 9 PRO CB C 30.7 . 1 26 . 9 PRO CG C 25.7 . 1 27 . 9 PRO CD C 47.85 . 1 28 . 10 SER CA C 58.45 . 1 29 . 10 SER CB C 60.65 . 1 30 . 11 CYS CA C 52.5 . 1 31 . 11 CYS CB C 38.1 . 1 32 . 12 VAL CA C 57.85 . 1 33 . 12 VAL CB C 29.65 . 1 34 . 12 VAL CG1 C 19.8 . 2 35 . 12 VAL CG2 C 20.25 . 2 36 . 13 THR CA C 58.5 . 1 37 . 13 THR CB C 68.45 . 1 38 . 13 THR CG2 C 19.8 . 1 39 . 14 LEU CA C 51.2 . 1 40 . 14 LEU CB C 42.15 . 1 41 . 14 LEU CG C 24.9 . 1 42 . 14 LEU CD1 C 19.95 . 2 43 . 14 LEU CD2 C 23.4 . 2 44 . 15 TYR CA C 54.35 . 1 45 . 15 TYR CB C 39.15 . 1 46 . 15 TYR CG C 128.3 . 1 47 . 15 TYR CD1 C 130.6 . 1 48 . 15 TYR CD2 C 130.6 . 1 49 . 15 TYR CE1 C 115.8 . 1 50 . 15 TYR CE2 C 115.8 . 1 51 . 15 TYR CZ C 154.8 . 1 52 . 16 GLN CA C 52.3 . 1 53 . 16 GLN CB C 28.45 . 1 54 . 16 GLN CG C 32.25 . 1 55 . 17 SER CA C 53.25 . 1 56 . 17 SER CB C 64.45 . 1 57 . 18 TRP CA C 57 . 1 58 . 18 TRP CB C 25.15 . 1 59 . 18 TRP CG C 107.9 . 1 60 . 18 TRP CD1 C 124.8 . 1 61 . 18 TRP CD2 C 127.65 . 1 62 . 18 TRP CE2 C 136.5 . 1 63 . 18 TRP CE3 C 118.2 . 1 64 . 18 TRP CZ2 C 112.3 . 1 65 . 18 TRP CZ3 C 119.7 . 1 66 . 18 TRP CH2 C 122.5 . 1 67 . 19 ARG CA C 54.05 . 1 68 . 19 ARG CB C 28.5 . 1 69 . 19 ARG CG C 23.7 . 1 70 . 19 ARG CD C 40.7 . 1 71 . 20 TYR CA C 53.5 . 1 72 . 20 TYR CB C 39.75 . 1 73 . 20 TYR CG C 126.7 . 1 74 . 20 TYR CD1 C 131.2 . 1 75 . 20 TYR CD2 C 131.2 . 1 76 . 20 TYR CE1 C 115.4 . 1 77 . 20 TYR CE2 C 115.4 . 1 78 . 20 TYR CZ C 155.1 . 1 79 . 21 SER CA C 56.95 . 1 80 . 21 SER CB C 63.2 . 1 81 . 22 GLN CA C 52 . 1 82 . 22 GLN CB C 30.9 . 1 83 . 22 GLN CG C 32 . 1 84 . 23 ALA CA C 47.15 . 1 85 . 23 ALA CB C 20.15 . 1 86 . 24 ASP CA C 48.5 . 1 87 . 24 ASP CB C 37.25 . 1 88 . 25 ASN CA C 50.85 . 1 89 . 25 ASN CB C 35.6 . 1 90 . 26 GLY CA C 42.95 . 1 91 . 27 CYS CA C 50.75 . 1 92 . 27 CYS CB C 39.35 . 1 93 . 28 ALA CA C 50.35 . 1 94 . 28 ALA CB C 16.55 . 1 95 . 29 GLU CA C 50.95 . 1 96 . 29 GLU CB C 28.9 . 1 97 . 29 GLU CG C 29.8 . 1 98 . 30 THR CA C 62.2 . 1 99 . 30 THR CB C 67.25 . 1 100 . 30 THR CG2 C 18.95 . 1 101 . 31 VAL CA C 57.3 . 1 102 . 31 VAL CB C 32.45 . 1 103 . 31 VAL CG1 C 16.7 . 2 104 . 31 VAL CG2 C 18.75 . 2 105 . 32 THR CA C 58.6 . 1 106 . 32 THR CB C 65.95 . 1 107 . 32 THR CG2 C 19.8 . 1 108 . 33 VAL CA C 56 . 1 109 . 33 VAL CB C 34.5 . 1 110 . 33 VAL CG1 C 15.3 . 2 111 . 33 VAL CG2 C 20.3 . 2 112 . 34 LYS CA C 51.1 . 1 113 . 34 LYS CB C 34.65 . 1 114 . 34 LYS CG C 25.8 . 1 115 . 34 LYS CD C 27.45 . 1 116 . 34 LYS CE C 40.2 . 1 117 . 35 VAL CA C 60 . 1 118 . 35 VAL CB C 31.05 . 1 119 . 35 VAL CG1 C 18.5 . 2 120 . 35 VAL CG2 C 21.5 . 2 121 . 36 VAL CA C 59.4 . 1 122 . 36 VAL CB C 29.8 . 1 123 . 36 VAL CG1 C 18.15 . 2 124 . 36 VAL CG2 C 18.55 . 2 125 . 37 TYR CA C 56.65 . 1 126 . 37 TYR CB C 38.65 . 1 127 . 37 TYR CG C 129.2 . 1 128 . 37 TYR CD1 C 130.8 . 1 129 . 37 TYR CD2 C 130.8 . 1 130 . 37 TYR CE1 C 115.6 . 1 131 . 37 TYR CE2 C 115.6 . 1 132 . 37 TYR CZ C 154.9 . 1 133 . 38 GLU CA C 56.15 . 1 134 . 38 GLU CB C 26.55 . 1 135 . 38 GLU CG C 31.2 . 1 136 . 39 ASP CA C 50.8 . 1 137 . 39 ASP CB C 36.9 . 1 138 . 40 ASP CA C 52.95 . 1 139 . 40 ASP CB C 34.45 . 1 140 . 41 THR CA C 60 . 1 141 . 41 THR CB C 68.05 . 1 142 . 41 THR CG2 C 18.75 . 1 143 . 42 GLU CA C 51.3 . 1 144 . 42 GLU CB C 29.85 . 1 145 . 42 GLU CG C 31.3 . 1 146 . 43 GLY CA C 41.5 . 1 147 . 44 LEU CA C 52 . 1 148 . 44 LEU CB C 40.1 . 1 149 . 44 LEU CG C 24.85 . 1 150 . 44 LEU CD1 C 20.35 . 2 151 . 44 LEU CD2 C 22.7 . 2 152 . 45 CYS CA C 54.85 . 1 153 . 45 CYS CB C 42.2 . 1 154 . 46 TYR CA C 58.5 . 1 155 . 46 TYR CB C 39.85 . 1 156 . 46 TYR CG C 128.7 . 1 157 . 46 TYR CD1 C 131.3 . 1 158 . 46 TYR CD2 C 131.3 . 1 159 . 46 TYR CE1 C 115.9 . 1 160 . 46 TYR CE2 C 115.9 . 1 161 . 46 TYR CZ C 154.3 . 1 162 . 47 ALA CA C 49.1 . 1 163 . 47 ALA CB C 16.3 . 1 164 . 48 VAL CA C 59.2 . 1 165 . 48 VAL CB C 30.85 . 1 166 . 48 VAL CG1 C 18.05 . 2 167 . 48 VAL CG2 C 20.6 . 2 168 . 49 ALA CA C 49 . 1 169 . 49 ALA CB C 14.5 . 1 170 . 50 PRO CA C 62.2 . 1 171 . 50 PRO CB C 29 . 1 172 . 50 PRO CG C 25.55 . 1 173 . 50 PRO CD C 47.85 . 1 174 . 51 GLY CA C 42.95 . 1 175 . 52 GLN CA C 52.75 . 1 176 . 52 GLN CB C 28 . 1 177 . 52 GLN CG C 31.85 . 1 178 . 53 ILE CA C 57.5 . 1 179 . 53 ILE CB C 37.5 . 1 180 . 53 ILE CG1 C 25.95 . 1 181 . 53 ILE CG2 C 15.05 . 1 182 . 53 ILE CD1 C 11.55 . 1 183 . 54 THR CA C 58.4 . 1 184 . 54 THR CB C 69.6 . 1 185 . 54 THR CG2 C 18.65 . 1 186 . 55 THR CA C 61.4 . 1 187 . 55 THR CB C 65.85 . 1 188 . 55 THR CG2 C 20.35 . 1 189 . 56 VAL CA C 56.75 . 1 190 . 56 VAL CB C 31.1 . 1 191 . 56 VAL CG1 C 18.9 . 2 192 . 56 VAL CG2 C 15.9 . 2 193 . 57 GLY CA C 43.65 . 1 194 . 58 ASP CA C 51.5 . 1 195 . 58 ASP CB C 39.2 . 1 196 . 59 GLY CA C 42.7 . 1 197 . 60 TYR CA C 57.1 . 1 198 . 60 TYR CB C 33.75 . 1 199 . 60 TYR CG C 125.7 . 1 200 . 60 TYR CD1 C 130.8 . 1 201 . 60 TYR CD2 C 130.8 . 1 202 . 60 TYR CE1 C 116.2 . 1 203 . 60 TYR CE2 C 116.2 . 1 204 . 60 TYR CZ C 155.7 . 1 205 . 61 ILE CA C 59 . 1 206 . 61 ILE CB C 35.15 . 1 207 . 61 ILE CG1 C 24.3 . 1 208 . 61 ILE CG2 C 15.7 . 1 209 . 61 ILE CD1 C 11.4 . 1 210 . 62 GLY CA C 42.6 . 1 211 . 63 SER CA C 58.7 . 1 212 . 63 SER CB C 60.55 . 1 213 . 64 HIS CA C 53 . 1 214 . 64 HIS CB C 24.75 . 1 215 . 64 HIS CG C 129.6 . 1 216 . 64 HIS CD2 C 117.6 . 1 217 . 64 HIS CE1 C 133.3 . 1 218 . 65 GLY CA C 42.6 . 1 219 . 66 HIS CA C 54.15 . 1 220 . 66 HIS CB C 26.1 . 1 221 . 66 HIS CG C 128.9 . 1 222 . 66 HIS CD2 C 118.1 . 1 223 . 66 HIS CE1 C 133.8 . 1 224 . 67 ALA CA C 49.6 . 1 225 . 67 ALA CB C 16.7 . 1 226 . 68 ARG CA C 55.6 . 1 227 . 68 ARG CB C 29.8 . 1 228 . 68 ARG CG C 24.95 . 1 229 . 68 ARG CD C 41.5 . 1 230 . 69 TYR CA C 54.1 . 1 231 . 69 TYR CB C 35.85 . 1 232 . 69 TYR CG C 127.2 . 1 233 . 69 TYR CD1 C 131.4 . 1 234 . 69 TYR CD2 C 131.4 . 1 235 . 69 TYR CE1 C 115 . 1 236 . 69 TYR CE2 C 115 . 1 237 . 69 TYR CZ C 155.1 . 1 238 . 70 LEU CA C 50.75 . 1 239 . 70 LEU CB C 41.4 . 1 240 . 70 LEU CG C 23.95 . 1 241 . 70 LEU CD1 C 22 . 2 242 . 70 LEU CD2 C 24.05 . 2 243 . 71 ALA CA C 47.6 . 1 244 . 71 ALA CB C 19.55 . 1 245 . 72 ARG CA C 53.6 . 1 246 . 72 ARG CB C 29.75 . 1 247 . 72 ARG CG C 25.4 . 1 248 . 72 ARG CD C 41.8 . 1 249 . 73 CYS CA C 54.85 . 1 250 . 73 CYS CB C 44.7 . 1 251 . 74 LEU CA C 53.35 . 1 252 . 74 LEU CB C 40.7 . 1 253 . 74 LEU CG C 25 . 1 254 . 74 LEU CD1 C 20.7 . 2 255 . 74 LEU CD2 C 21.4 . 2 stop_ save_