data_25293 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Kalata B7 Ser mutant ; _BMRB_accession_number 25293 _BMRB_flat_file_name bmr25293.str _Entry_type original _Submission_date 2014-10-22 _Accession_date 2014-10-22 _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 Kristiansen 'Per Eugen' . . 2 Skjeldal Lars . . 3 Goransson Ulf . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 152 "13C chemical shifts" 70 "15N chemical shifts" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-21 original BMRB . stop_ _Original_release_date 2015-12-21 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Kalata B7 Ser mutant ; _Citation_status 'in preparation' _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 Kristiansen 'Per Eugen' . . 2 Skjeldal Lars . . 3 Goransson Ulf . . stop_ _Journal_abbreviation 'To be Published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Kalata B7 Ser mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3021.515 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; SWPICKRNGLPVCGETCTLG TCSTQGCTC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 TRP 3 3 PRO 4 4 ILE 5 5 CYS 6 6 LYS 7 7 ARG 8 8 ASN 9 9 GLY 10 10 LEU 11 11 PRO 12 12 VAL 13 13 CYS 14 14 GLY 15 15 GLU 16 16 THR 17 17 CYS 18 18 THR 19 19 LEU 20 20 GLY 21 21 THR 22 22 CYS 23 23 SER 24 24 THR 25 25 GLN 26 26 GLY 27 27 CYS 28 28 THR 29 29 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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 $entity 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Water solution' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM 'natural abundance' H2O 5 % 'natural abundance' D2O 95 % '[U-100% 2H]' DSS 0.2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.4 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 pH 7 . pH pressure 1 . atm temperature 298 . K 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 DSS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 internal indirect . . . 0.101329118 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-15N HSQC' '2D 1H-13C HSQC' '2D DQF-COSY' '2D 1H-1H NOESY' 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 entity _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 1 SER HB2 H 3.603 0.020 2 2 1 1 SER HB3 H 3.816 0.020 2 3 1 1 SER H H 8.905 0.020 1 4 1 1 SER CB C 62.130 0.400 1 5 2 2 TRP H H 8.268 0.020 1 6 2 2 TRP HA H 4.021 0.020 1 7 2 2 TRP HB2 H 3.194 0.020 2 8 2 2 TRP HB3 H 3.208 0.020 2 9 2 2 TRP HD1 H 7.253 0.020 1 10 2 2 TRP HE1 H 10.169 0.020 1 11 2 2 TRP HE3 H 7.366 0.020 1 12 2 2 TRP HZ2 H 7.490 0.020 1 13 2 2 TRP HZ3 H 7.067 0.020 1 14 2 2 TRP HH2 H 7.183 0.020 1 15 2 2 TRP CA C 59.121 0.400 1 16 2 2 TRP CB C 29.689 0.400 1 17 2 2 TRP CD1 C 128.178 0.400 1 18 2 2 TRP CE3 C 121.200 0.400 1 19 2 2 TRP CZ2 C 114.282 0.400 1 20 2 2 TRP CZ3 C 122.029 0.400 1 21 2 2 TRP CH2 C 124.795 0.400 1 22 2 2 TRP N N 124.464 0.400 1 23 2 2 TRP NE1 N 130.175 0.400 1 24 3 3 PRO HA H 3.451 0.020 1 25 3 3 PRO HB2 H -0.298 0.020 2 26 3 3 PRO HB3 H 1.701 0.020 2 27 3 3 PRO HG2 H 1.202 0.020 2 28 3 3 PRO HG3 H 1.307 0.020 2 29 3 3 PRO HD2 H 3.140 0.020 2 30 3 3 PRO HD3 H 3.064 0.020 2 31 3 3 PRO CA C 65.215 0.400 1 32 3 3 PRO CB C 31.750 0.400 1 33 3 3 PRO CG C 23.849 0.400 1 34 3 3 PRO CD C 48.874 0.400 1 35 4 4 ILE H H 8.276 0.020 1 36 4 4 ILE HA H 4.186 0.020 1 37 4 4 ILE HB H 1.722 0.020 1 38 4 4 ILE HG12 H 1.088 0.020 2 39 4 4 ILE HG13 H 1.268 0.020 2 40 4 4 ILE HG2 H 0.782 0.020 1 41 4 4 ILE HD1 H 0.669 0.020 1 42 4 4 ILE CA C 60.005 0.400 1 43 4 4 ILE CB C 37.409 0.400 1 44 4 4 ILE CG1 C 27.407 0.400 1 45 4 4 ILE CG2 C 17.679 0.400 1 46 4 4 ILE CD1 C 11.678 0.400 1 47 4 4 ILE N N 126.955 0.400 1 48 5 5 CYS H H 7.650 0.020 1 49 5 5 CYS HA H 4.825 0.020 1 50 5 5 CYS HB2 H 3.116 0.020 2 51 5 5 CYS HB3 H 2.647 0.020 2 52 5 5 CYS CB C 43.781 0.400 1 53 5 5 CYS N N 124.228 0.400 1 54 6 6 LYS H H 9.212 0.020 1 55 6 6 LYS HA H 4.938 0.020 1 56 6 6 LYS HB2 H 1.709 0.020 2 57 6 6 LYS HB3 H 1.709 0.020 2 58 6 6 LYS HG2 H 0.688 0.020 2 59 6 6 LYS HG3 H 0.688 0.020 2 60 6 6 LYS HD2 H 1.290 0.020 2 61 6 6 LYS HD3 H 1.436 0.020 2 62 6 6 LYS HE2 H 2.710 0.020 2 63 6 6 LYS HE3 H 2.710 0.020 2 64 6 6 LYS CG C 26.573 0.400 1 65 6 6 LYS CD C 29.608 0.400 1 66 6 6 LYS CE C 42.351 0.400 1 67 6 6 LYS N N 122.395 0.400 1 68 7 7 ARG H H 8.700 0.020 1 69 7 7 ARG HA H 4.711 0.020 1 70 7 7 ARG HB2 H 1.676 0.020 2 71 7 7 ARG HB3 H 1.606 0.020 2 72 7 7 ARG HG2 H 1.304 0.020 2 73 7 7 ARG HG3 H 1.524 0.020 2 74 7 7 ARG HD2 H 3.113 0.020 2 75 7 7 ARG HD3 H 3.113 0.020 2 76 7 7 ARG HE H 6.785 0.020 1 77 7 7 ARG CB C 32.721 0.400 1 78 7 7 ARG CG C 27.127 0.400 1 79 7 7 ARG CD C 43.412 0.400 1 80 7 7 ARG N N 122.102 0.400 1 81 8 8 ASN H H 7.794 0.020 1 82 8 8 ASN HA H 4.315 0.020 1 83 8 8 ASN HB2 H 2.740 0.020 2 84 8 8 ASN HB3 H 3.009 0.020 2 85 8 8 ASN HD21 H 7.522 0.020 2 86 8 8 ASN HD22 H 6.873 0.020 2 87 8 8 ASN CA C 54.388 0.400 1 88 8 8 ASN CB C 37.565 0.400 1 89 8 8 ASN ND2 N 112.804 0.400 1 90 9 9 GLY H H 8.652 0.020 1 91 9 9 GLY HA2 H 3.486 0.020 2 92 9 9 GLY HA3 H 4.161 0.020 2 93 9 9 GLY CA C 45.264 0.400 1 94 9 9 GLY N N 101.289 0.400 1 95 10 10 LEU H H 7.791 0.020 1 96 10 10 LEU HA H 5.055 0.020 1 97 10 10 LEU HB2 H 1.867 0.020 2 98 10 10 LEU HB3 H 1.419 0.020 2 99 10 10 LEU HG H 1.595 0.020 1 100 10 10 LEU HD1 H 0.909 0.020 2 101 10 10 LEU HD2 H 0.847 0.020 2 102 10 10 LEU CA C 51.535 0.400 1 103 10 10 LEU CB C 44.060 0.400 1 104 10 10 LEU CG C 26.587 0.400 1 105 10 10 LEU CD1 C 25.251 0.400 1 106 10 10 LEU CD2 C 25.122 0.400 1 107 10 10 LEU N N 120.783 0.400 1 108 11 11 PRO HA H 5.057 0.020 1 109 11 11 PRO HB2 H 1.561 0.020 2 110 11 11 PRO HB3 H 2.464 0.020 2 111 11 11 PRO HG2 H 2.124 0.020 2 112 11 11 PRO HG3 H 2.014 0.020 2 113 11 11 PRO HD2 H 3.744 0.020 2 114 11 11 PRO HD3 H 3.744 0.020 2 115 11 11 PRO CB C 28.337 0.400 1 116 11 11 PRO CG C 27.367 0.400 1 117 11 11 PRO CD C 50.193 0.400 1 118 12 12 VAL H H 7.971 0.020 1 119 12 12 VAL HA H 4.601 0.020 1 120 12 12 VAL HB H 2.512 0.020 1 121 12 12 VAL HG1 H 0.789 0.020 2 122 12 12 VAL HG2 H 0.789 0.020 2 123 12 12 VAL CB C 31.101 0.400 1 124 12 12 VAL CG1 C 21.235 0.400 1 125 12 12 VAL N N 115.299 0.400 1 126 13 13 CYS H H 8.103 0.020 1 127 13 13 CYS HA H 4.331 0.020 1 128 13 13 CYS HB2 H 3.050 0.020 2 129 13 13 CYS HB3 H 3.260 0.020 2 130 13 13 CYS CA C 59.105 0.400 1 131 13 13 CYS CB C 48.573 0.400 1 132 14 14 GLY H H 8.433 0.020 1 133 14 14 GLY HA2 H 3.748 0.020 2 134 14 14 GLY HA3 H 3.646 0.020 2 135 14 14 GLY CA C 46.469 0.400 1 136 15 15 GLU H H 7.064 0.020 1 137 15 15 GLU HA H 4.667 0.020 1 138 15 15 GLU HB2 H 1.797 0.020 2 139 15 15 GLU HB3 H 1.797 0.020 2 140 15 15 GLU HG2 H 2.301 0.020 2 141 15 15 GLU HG3 H 2.193 0.020 2 142 15 15 GLU CB C 32.554 0.400 1 143 15 15 GLU CG C 35.334 0.400 1 144 15 15 GLU N N 115.613 0.400 1 145 16 16 THR H H 8.413 0.020 1 146 16 16 THR HA H 4.525 0.020 1 147 16 16 THR HB H 4.366 0.020 1 148 16 16 THR HG2 H 1.073 0.020 1 149 16 16 THR CB C 70.742 0.400 1 150 16 16 THR CG2 C 21.497 0.400 1 151 16 16 THR N N 115.298 0.400 1 152 17 17 CYS H H 8.239 0.020 1 153 17 17 CYS HA H 5.061 0.020 1 154 17 17 CYS HB2 H 2.858 0.020 2 155 17 17 CYS HB3 H 3.188 0.020 2 156 17 17 CYS CA C 62.598 0.400 1 157 17 17 CYS CB C 47.454 0.400 1 158 17 17 CYS N N 115.927 0.400 1 159 18 18 THR H H 8.277 0.020 1 160 18 18 THR HA H 3.912 0.020 1 161 18 18 THR HB H 4.066 0.020 1 162 18 18 THR HG2 H 1.199 0.020 1 163 18 18 THR CA C 65.404 0.400 1 164 18 18 THR CG2 C 22.219 0.400 1 165 18 18 THR N N 117.192 0.400 1 166 19 19 LEU H H 8.474 0.020 1 167 19 19 LEU HA H 4.491 0.020 1 168 19 19 LEU HB2 H 1.702 0.020 2 169 19 19 LEU HB3 H 1.702 0.020 2 170 19 19 LEU HG H 1.550 0.020 1 171 19 19 LEU HD1 H 0.836 0.020 2 172 19 19 LEU HD2 H 0.855 0.020 2 173 19 19 LEU CB C 40.963 0.400 1 174 19 19 LEU CG C 27.032 0.400 1 175 19 19 LEU CD2 C 22.538 0.400 1 176 20 20 GLY H H 8.123 0.020 1 177 20 20 GLY HA2 H 3.944 0.020 2 178 20 20 GLY HA3 H 4.341 0.020 2 179 20 20 GLY CA C 45.959 0.400 1 180 20 20 GLY N N 105.833 0.400 1 181 21 21 THR H H 7.658 0.020 1 182 21 21 THR HA H 4.653 0.020 1 183 21 21 THR HB H 4.063 0.020 1 184 21 21 THR HG2 H 1.081 0.020 1 185 21 21 THR CB C 68.777 0.400 1 186 21 21 THR CG2 C 21.170 0.400 1 187 21 21 THR N N 111.926 0.400 1 188 22 22 CYS H H 8.470 0.020 1 189 22 22 CYS HA H 4.641 0.020 1 190 22 22 CYS HB2 H 2.628 0.020 2 191 22 22 CYS HB3 H 3.088 0.020 2 192 22 22 CYS CB C 44.757 0.400 1 193 23 23 SER H H 10.973 0.020 1 194 23 23 SER HA H 4.423 0.020 1 195 23 23 SER HB2 H 3.802 0.020 2 196 23 23 SER HB3 H 3.802 0.020 2 197 23 23 SER CA C 59.914 0.400 1 198 23 23 SER CB C 64.597 0.400 1 199 23 23 SER N N 122.918 0.400 1 200 24 24 THR H H 9.476 0.020 1 201 24 24 THR HA H 3.979 0.020 1 202 24 24 THR HB H 4.206 0.020 1 203 24 24 THR HG2 H 1.243 0.020 1 204 24 24 THR CA C 63.960 0.400 1 205 24 24 THR CB C 68.471 0.400 1 206 24 24 THR CG2 C 22.437 0.400 1 207 24 24 THR N N 124.108 0.400 1 208 25 25 GLN H H 8.714 0.020 1 209 25 25 GLN HA H 3.925 0.020 1 210 25 25 GLN HB2 H 2.008 0.020 2 211 25 25 GLN HB3 H 1.956 0.020 2 212 25 25 GLN HG2 H 2.337 0.020 2 213 25 25 GLN HG3 H 2.337 0.020 2 214 25 25 GLN HE21 H 7.473 0.020 2 215 25 25 GLN HE22 H 6.797 0.020 2 216 25 25 GLN CA C 57.951 0.400 1 217 25 25 GLN CB C 28.195 0.400 1 218 25 25 GLN CG C 33.415 0.400 1 219 25 25 GLN N N 128.543 0.400 1 220 25 25 GLN NE2 N 112.090 0.400 1 221 26 26 GLY H H 8.810 0.020 1 222 26 26 GLY HA2 H 4.071 0.020 2 223 26 26 GLY HA3 H 3.634 0.020 2 224 26 26 GLY CA C 45.249 0.400 1 225 27 27 CYS H H 7.697 0.020 1 226 27 27 CYS HA H 5.073 0.020 1 227 27 27 CYS HB2 H 3.782 0.020 2 228 27 27 CYS HB3 H 2.471 0.020 2 229 27 27 CYS CB C 49.941 0.400 1 230 27 27 CYS N N 117.687 0.400 1 231 28 28 THR H H 9.354 0.020 1 232 28 28 THR HA H 4.488 0.020 1 233 28 28 THR HB H 4.049 0.020 1 234 28 28 THR HG2 H 1.087 0.020 1 235 28 28 THR CA C 60.019 0.400 1 236 28 28 THR CB C 71.515 0.400 1 237 28 28 THR CG2 C 19.463 0.400 1 238 28 28 THR N N 115.298 0.400 1 239 29 29 CYS H H 9.034 0.020 1 240 29 29 CYS HA H 4.440 0.020 1 241 29 29 CYS HB2 H 2.789 0.020 2 242 29 29 CYS HB3 H 3.034 0.020 2 243 29 29 CYS CA C 56.329 0.400 1 244 29 29 CYS CB C 40.248 0.400 1 stop_ save_