data_27199 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N chemical shift assignments of human S100B ; _BMRB_accession_number 27199 _BMRB_flat_file_name bmr27199.str _Entry_type original _Submission_date 2017-08-02 _Accession_date 2017-08-02 _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 Cristovao Joana . . 2 Cardoso Isabel . . 3 Leal Sonia . . 4 Fernandez Javier . . 5 Botelho Hugo . . 6 David Rodrigo . . 7 Goebl Christoph . . 8 Kierdorf Katrin . . 9 Madl Tobias . . 10 Fritz Guenter . . 11 Reif Bernd . . 12 Gomes Claudio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 127 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-09-06 original BMRB . stop_ _Original_release_date 2017-08-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The neuronal S100B protein is a calcium-tuned suppressor of amyloid-beta aggregation. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29963623 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cristovao Joana S. . 2 Morris Vanessa K. . 3 Cardoso Isabel . . 4 Leal Sonia S. . 5 Martinez Javier . . 6 Botelho Hugo M. . 7 Gobl Christoph . . 8 David Rodrigo . . 9 Kierdorf Katrin . . 10 Alemi Mobina . . 11 Madl Tobias . . 12 Fritz Gunter . . 13 Reif Bernd . . 14 Gomes Claudio M. . stop_ _Journal_abbreviation 'Sci. Adv.' _Journal_name_full 'Science advances' _Journal_volume 4 _Journal_issue 6 _Journal_ISSN 2375-2548 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1702 _Page_last e1702 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'S100B dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S100B dimer, 1' $S100B 'S100B dimer, 2' $S100B 'CALCIUM ION, 1' $entity_CA 'CALCIUM ION, 2' $entity_CA 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_S100B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100B _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MSELEKAMVALIDVFHQYSG REGDKHKLKKSELKELINNE LSHFLEEIKEQEVVDKVMET LDNDGDGECDFQEFMAFVAM VTTACHEFFEHE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLU 4 LEU 5 GLU 6 LYS 7 ALA 8 MET 9 VAL 10 ALA 11 LEU 12 ILE 13 ASP 14 VAL 15 PHE 16 HIS 17 GLN 18 TYR 19 SER 20 GLY 21 ARG 22 GLU 23 GLY 24 ASP 25 LYS 26 HIS 27 LYS 28 LEU 29 LYS 30 LYS 31 SER 32 GLU 33 LEU 34 LYS 35 GLU 36 LEU 37 ILE 38 ASN 39 ASN 40 GLU 41 LEU 42 SER 43 HIS 44 PHE 45 LEU 46 GLU 47 GLU 48 ILE 49 LYS 50 GLU 51 GLN 52 GLU 53 VAL 54 VAL 55 ASP 56 LYS 57 VAL 58 MET 59 GLU 60 THR 61 LEU 62 ASP 63 ASN 64 ASP 65 GLY 66 ASP 67 GLY 68 GLU 69 CYS 70 ASP 71 PHE 72 GLN 73 GLU 74 PHE 75 MET 76 ALA 77 PHE 78 VAL 79 ALA 80 MET 81 VAL 82 THR 83 THR 84 ALA 85 CYS 86 HIS 87 GLU 88 PHE 89 PHE 90 GLU 91 HIS 92 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P04271 . . . . . . stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? 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 $S100B 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 $S100B 'recombinant technology' . Escherichia coli . plasmid stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_S100B_forHSQC _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100B 100 uM '[U-98% 15N]' Calcium_Ion 10 mM 'natural abundance' DTT 5 mM 'natural abundance' HEPES 50 mM 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_S100B_forNOESY _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100B 430 uM '[U-98% 15N]' 'Calcium Ion' 10 mM 'natural abundance' DTT 5 mM 'natural abundance' HEPES 50 mM 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CCPNMR_Analysis _Saveframe_category software _Name CCPNMR_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _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 $S100B_forHSQC save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $S100B_forNOESY save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 65 . mM pH 7.3 . pH pressure 1 . atm temperature 277 . 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 H 1 'methyl protons' ppm 0.00 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Software_label $CCPNMR_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $S100B_forHSQC $S100B_forNOESY stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'S100B dimer, 1' _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 3 3 GLU H H 9.232 0.005 1 2 3 3 GLU N N 120.229 0.014 1 3 4 4 LEU H H 9.175 0.02 1 4 4 4 LEU N N 122.217 0.047 1 5 5 5 GLU H H 8.226 0.026 1 6 5 5 GLU N N 120.034 . 1 7 6 6 LYS H H 8.748 0.015 1 8 6 6 LYS HA H 3.912 . 1 9 6 6 LYS N N 117.083 0.075 1 10 7 7 ALA H H 8.111 0.018 1 11 7 7 ALA HA H 4.227 0.004 1 12 7 7 ALA N N 123.883 0.02 1 13 9 9 VAL H H 8.008 . 1 14 9 9 VAL N N 117.689 . 1 15 10 10 ALA H H 8.076 0.01 1 16 10 10 ALA HA H 4.279 . 1 17 10 10 ALA HB H 1.587 . 1 18 10 10 ALA N N 122.351 0.005 1 19 11 11 LEU H H 8.158 0.017 1 20 11 11 LEU N N 117.782 0.022 1 21 12 12 ILE H H 8.504 0.001 1 22 12 12 ILE N N 119.719 0.008 1 23 13 13 ASP H H 8.755 0.017 1 24 13 13 ASP N N 122.376 0.061 1 25 14 14 VAL H H 8.884 0.009 1 26 14 14 VAL N N 121.289 0.047 1 27 15 15 PHE H H 7.985 0.015 1 28 15 15 PHE HD1 H 7.127 0.006 1 29 15 15 PHE HD2 H 7.127 0.006 1 30 15 15 PHE N N 119.852 0.011 1 31 16 16 HIS H H 8.113 0.01 1 32 16 16 HIS N N 115.877 0.043 1 33 17 17 GLN H H 8.316 0.008 1 34 17 17 GLN HE21 H 7.240 . 1 35 17 17 GLN HE22 H 6.930 . 1 36 17 17 GLN N N 122.743 0.027 1 37 17 17 GLN NE2 N 110.902 0.001 1 38 18 18 TYR H H 7.192 0.011 1 39 18 18 TYR N N 115.674 0.016 1 40 19 19 SER H H 9.295 0.013 1 41 19 19 SER N N 116.085 0.1 1 42 20 20 GLY H H 7.745 0.011 1 43 20 20 GLY HA2 H 3.847 . 2 44 20 20 GLY HA3 H 3.970 . 2 45 20 20 GLY N N 110.112 0.035 1 46 21 21 ARG H H 7.077 0.018 1 47 21 21 ARG HB2 H 2.165 . 1 48 21 21 ARG HG2 H 1.939 . 1 49 21 21 ARG HD2 H 3.241 0.007 1 50 21 21 ARG N N 121.077 0.038 1 51 22 22 GLU H H 9.477 0.014 1 52 22 22 GLU N N 115.983 0.011 1 53 25 25 LYS H H 9.586 0.016 1 54 25 25 LYS HA H 4.395 0.001 1 55 25 25 LYS N N 114.516 12.225 1 56 26 26 HIS H H 9.598 0.009 1 57 26 26 HIS HA H 4.812 0.002 1 58 26 26 HIS HB2 H 3.673 . 2 59 26 26 HIS HB3 H 3.186 . 2 60 26 26 HIS N N 119.174 0.051 1 61 27 27 LYS H H 7.034 0.017 1 62 27 27 LYS HB2 H 1.660 . 1 63 27 27 LYS HG2 H 1.323 . 1 64 27 27 LYS N N 114.939 0.021 1 65 28 28 LEU H H 9.566 0.016 1 66 28 28 LEU N N 125.744 0.019 1 67 29 29 LYS H H 9.637 0.015 1 68 29 29 LYS N N 123.772 0.027 1 69 30 30 LYS H H 9.033 0.021 1 70 30 30 LYS HA H 4.688 . 1 71 30 30 LYS HB2 H 1.918 0.005 1 72 30 30 LYS N N 121.297 0.017 1 73 31 31 SER H H 8.310 0.015 1 74 31 31 SER N N 111.137 0.011 1 75 32 32 GLU H H 6.549 0.003 1 76 32 32 GLU N N 123.675 0.029 1 77 33 33 LEU H H 8.214 0.009 1 78 33 33 LEU HA H 4.802 0.006 1 79 33 33 LEU HB2 H 2.419 . 1 80 33 33 LEU HG H 1.834 . 1 81 33 33 LEU HD1 H 0.982 . 1 82 33 33 LEU N N 114.584 0.043 1 83 34 34 LYS H H 8.358 0.029 1 84 34 34 LYS N N 118.173 0.013 1 85 35 35 GLU H H 7.284 0.007 1 86 35 35 GLU N N 115.356 0.013 1 87 36 36 LEU H H 7.987 0.011 1 88 36 36 LEU HA H 3.959 . 1 89 36 36 LEU N N 123.308 0.015 1 90 37 37 ILE H H 8.461 0.009 1 91 37 37 ILE N N 121.021 0.004 1 92 38 38 ASN H H 8.399 . 1 93 38 38 ASN N N 117.930 . 1 94 39 39 ASN H H 8.214 0.01 1 95 39 39 ASN HD21 H 7.243 0.01 1 96 39 39 ASN HD22 H 8.132 0.015 1 97 39 39 ASN N N 114.712 0.059 1 98 39 39 ASN ND2 N 114.009 0.051 1 99 40 40 GLU H H 8.497 0.013 1 100 40 40 GLU HB2 H 2.396 . 1 101 40 40 GLU HG2 H 2.728 . 1 102 40 40 GLU N N 113.193 0.034 1 103 41 41 LEU H H 7.421 0.014 1 104 41 41 LEU N N 119.230 0.079 1 105 42 42 SER H H 7.628 0.016 1 106 42 42 SER N N 114.560 0.172 1 107 45 45 LEU H H 8.583 0.008 1 108 45 45 LEU N N 119.146 0.021 1 109 46 46 GLU H H 8.191 0.011 1 110 46 46 GLU N N 122.732 0.053 1 111 47 47 GLU H H 8.122 0.012 1 112 47 47 GLU N N 120.147 0.09 1 113 49 49 LYS H H 9.273 0.016 1 114 49 49 LYS HA H 4.014 0.006 1 115 49 49 LYS N N 126.844 0.021 1 116 50 50 GLU H H 7.546 0.016 1 117 50 50 GLU HA H 4.571 . 1 118 50 50 GLU N N 118.023 0.023 1 119 51 51 GLN H H 9.136 0.016 1 120 51 51 GLN HE21 H 7.907 0.009 1 121 51 51 GLN HE22 H 7.008 0.011 1 122 51 51 GLN N N 125.746 0.048 1 123 51 51 GLN NE2 N 114.154 0.014 1 124 52 52 GLU H H 9.409 0.014 1 125 52 52 GLU HA H 4.151 0.005 1 126 52 52 GLU N N 116.640 0.085 1 127 53 53 VAL H H 7.154 0.016 1 128 53 53 VAL HA H 3.733 0.009 1 129 53 53 VAL N N 118.484 0.038 1 130 54 54 VAL H H 7.155 0.017 1 131 54 54 VAL HA H 3.702 0.001 1 132 54 54 VAL N N 119.475 0.059 1 133 55 55 ASP H H 8.588 0.01 1 134 55 55 ASP HA H 4.126 . 1 135 55 55 ASP N N 121.352 0.023 1 136 56 56 LYS H H 7.535 0.011 1 137 56 56 LYS N N 120.601 0.013 1 138 57 57 VAL H H 8.205 0.008 1 139 57 57 VAL N N 121.517 0.059 1 140 58 58 MET H H 8.430 0.022 1 141 58 58 MET N N 118.204 0.046 1 142 59 59 GLU H H 8.073 0.009 1 143 59 59 GLU N N 117.537 0.01 1 144 60 60 THR H H 7.789 0.021 1 145 60 60 THR N N 112.820 0.011 1 146 61 61 LEU H H 7.600 0.013 1 147 61 61 LEU N N 119.077 0.009 1 148 62 62 ASP H H 7.947 0.014 1 149 62 62 ASP N N 117.408 0.014 1 150 63 63 ASN H H 8.945 0.012 1 151 63 63 ASN N N 127.190 0.011 1 152 64 64 ASP H H 8.240 0.013 1 153 64 64 ASP N N 116.148 0.017 1 154 65 65 GLY H H 7.644 0.011 1 155 65 65 GLY N N 108.959 0.02 1 156 66 66 ASP H H 8.325 0.007 1 157 66 66 ASP N N 120.509 0.016 1 158 67 67 GLY H H 10.213 0.015 1 159 67 67 GLY HA2 H 4.009 . 2 160 67 67 GLY HA3 H 4.087 . 2 161 67 67 GLY N N 113.500 0.022 1 162 68 68 GLU H H 7.907 0.009 1 163 68 68 GLU N N 118.275 0.022 1 164 69 69 CYS H H 9.473 0.024 1 165 69 69 CYS N N 124.345 0.032 1 166 70 70 ASP H H 9.855 0.011 1 167 70 70 ASP N N 114.742 12.236 1 168 71 71 PHE H H 9.095 0.012 1 169 71 71 PHE N N 118.889 0.007 1 170 72 72 GLN H H 8.069 0.008 1 171 72 72 GLN HE21 H 6.972 0.013 1 172 72 72 GLN HE22 H 7.708 0.011 1 173 72 72 GLN N N 118.904 0.029 1 174 72 72 GLN NE2 N 112.924 0.033 1 175 73 73 GLU H H 9.086 0.011 1 176 73 73 GLU N N 122.739 0.009 1 177 74 74 PHE H H 8.849 0.011 1 178 74 74 PHE N N 123.129 0.018 1 179 75 75 MET H H 8.214 0.01 1 180 75 75 MET N N 119.209 0.022 1 181 76 76 ALA H H 7.447 0.011 1 182 76 76 ALA HA H 4.104 . 1 183 76 76 ALA N N 122.611 0.036 1 184 77 77 PHE H H 7.665 0.011 1 185 77 77 PHE N N 122.244 0.02 1 186 78 78 VAL H H 8.566 0.021 1 187 78 78 VAL N N 120.146 0.001 1 188 79 79 ALA H H 8.172 0.009 1 189 79 79 ALA N N 123.703 0.039 1 190 80 80 MET H H 7.796 0.007 1 191 80 80 MET N N 120.300 0.013 1 192 81 81 VAL H H 8.325 0.005 1 193 81 81 VAL N N 120.477 0.024 1 194 83 83 THR H H 7.773 . 1 195 83 83 THR N N 114.104 . 1 196 84 84 ALA H H 7.487 0.014 1 197 84 84 ALA HA H 4.296 . 1 198 84 84 ALA N N 122.171 0.01 1 199 85 85 CYS H H 7.675 0.017 1 200 85 85 CYS N N 116.643 0.044 1 201 86 86 HIS H H 8.252 0.001 1 202 86 86 HIS N N 121.589 0.014 1 203 87 87 GLU H H 10.332 0.031 1 204 87 87 GLU N N 120.924 0.09 1 205 88 88 PHE H H 7.719 . 1 206 88 88 PHE N N 117.748 . 1 207 89 89 PHE H H 7.716 0.013 1 208 89 89 PHE N N 118.403 0.028 1 209 90 90 GLU H H 7.993 0.013 1 210 90 90 GLU N N 120.915 0.108 1 211 91 91 HIS H H 8.332 . 1 212 91 91 HIS N N 120.579 . 1 213 92 92 GLU H H 8.240 0.011 1 214 92 92 GLU N N 127.579 0.012 1 stop_ save_