data_27820 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of ITSN1 L_SH3D20 ; _BMRB_accession_number 27820 _BMRB_flat_file_name bmr27820.str _Entry_type original _Submission_date 2019-03-04 _Accession_date 2019-03-04 _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 Gerth Fabian . . 2 Jaepel Maria . . 3 Sticht Jana . . 4 Schmitt Xiao J. . 5 Kuropka Benno . . 6 Driller Jan H. . 7 Loll Bernhard . . 8 Wahl Markus C. . 9 Pagel Kevin . . 10 Haucke Volker . . 11 Freund Christian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 71 "13C chemical shifts" 76 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-06-12 update BMRB 'update entry citation' 2019-03-15 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27814 'Assignments of both isoforms of ITSN1 SH3A' 27817 'Assignments of ITSN1 SH3AD20' 27818 'Assignments of ITSN1 L-SH3A' 27819 'Assignments of ITSN1 SH3A-L' 27821 'Assignments of ITSN1 SH3AD20-L' stop_ _Original_release_date 2019-03-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Exon Inclusion Modulates Conformational Plasticity and Autoinhibition of the Intersectin 1 SH3A Domain. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31031201 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gerth Fabian . . 2 Jaepel Maria . . 3 Sticht Jana . . 4 Schmitt Xiao J. . 5 Kuropka Benno . . 6 Driller Jan H. . 7 Loll Bernhard . . 8 Wahl Markus C. . 9 Pagel Kevin . . 10 Haucke Volker . . 11 Freund Christian . . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 27 _Journal_issue 6 _Journal_ISSN 1878-4186 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 977 _Page_last 987 _Year 2019 _Details . loop_ _Keyword NMR 'SH3 domain' 'alternative splicing' autoinhibition synapse stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name L-SH3AD20 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label L-SH3AD20 $ITSN1_L-SH3AD20 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_ITSN1_L-SH3AD20 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ITSN1_L-SH3AD20 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; GSHMQAPWSTAEKGPLTISA QENVKVVYYRALYPFESRSH DEITIQPGDIVMVDESQTGE PGWLGGELKGKTGWFPANYA EKIPE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 SER 3 -1 HIS 4 0 MET 5 1 GLN 6 2 ALA 7 3 PRO 8 4 TRP 9 5 SER 10 6 THR 11 7 ALA 12 8 GLU 13 9 LYS 14 10 GLY 15 11 PRO 16 12 LEU 17 13 THR 18 14 ILE 19 15 SER 20 16 ALA 21 17 GLN 22 18 GLU 23 19 ASN 24 20 VAL 25 21 LYS 26 22 VAL 27 23 VAL 28 24 TYR 29 25 TYR 30 26 ARG 31 27 ALA 32 28 LEU 33 29 TYR 34 30 PRO 35 31 PHE 36 32 GLU 37 33 SER 38 34 ARG 39 35 SER 40 36 HIS 41 37 ASP 42 38 GLU 43 39 ILE 44 40 THR 45 41 ILE 46 42 GLN 47 43 PRO 48 44 GLY 49 45 ASP 50 46 ILE 51 47 VAL 52 48 MET 53 54 VAL 54 55 ASP 55 56 GLU 56 57 SER 57 58 GLN 58 59 THR 59 60 GLY 60 61 GLU 61 62 PRO 62 63 GLY 63 64 TRP 64 65 LEU 65 66 GLY 66 67 GLY 67 68 GLU 68 69 LEU 69 70 LYS 70 71 GLY 71 72 LYS 72 73 THR 73 74 GLY 74 75 TRP 75 76 PHE 76 77 PRO 77 78 ALA 78 79 ASN 79 80 TYR 80 81 ALA 81 82 GLU 82 83 LYS 83 84 ILE 84 85 PRO 85 86 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 Q15811-3 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $ITSN1_L-SH3AD20 Human 9606 Eukaryota Metazoa Homo sapiens itsn1 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 $ITSN1_L-SH3AD20 'recombinant technology' . Escherichia coli BL21 pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'in PBS with 50 mM NaCl, pH7.4' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ITSN1_L-SH3AD20 400 uM '[U-100% 13C; U-100% 15N]' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR_Analysis _Saveframe_category software _Name CcpNMR_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection processing refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_all_samples_conditions _Saveframe_category sample_conditions _Details 'condition for all samples measured' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 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_L_SH3AD20_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $all_samples_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name L-SH3AD20 _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 4 8 TRP HE1 H 10.098 0.000 1 2 4 8 TRP NE1 N 129.450 0.000 1 3 6 10 THR CA C 61.842 0.025 1 4 7 11 ALA H H 8.006 0.001 1 5 7 11 ALA CA C 52.467 0.009 1 6 7 11 ALA N N 125.420 0.017 1 7 8 12 GLU H H 8.287 0.004 1 8 8 12 GLU CA C 56.805 0.007 1 9 8 12 GLU N N 120.467 0.025 1 10 9 13 LYS H H 8.382 0.003 1 11 9 13 LYS CA C 56.907 0.022 1 12 9 13 LYS N N 124.471 0.016 1 13 10 14 GLY H H 8.325 0.004 1 14 10 14 GLY CA C 44.555 0.000 1 15 10 14 GLY N N 108.726 0.022 1 16 11 15 PRO CA C 62.992 0.040 1 17 12 16 LEU H H 8.348 0.004 1 18 12 16 LEU CA C 54.748 0.020 1 19 12 16 LEU N N 122.411 0.011 1 20 13 17 THR H H 8.447 0.003 1 21 13 17 THR CA C 61.742 0.028 1 22 13 17 THR N N 118.544 0.010 1 23 14 18 ILE H H 8.439 0.002 1 24 14 18 ILE CA C 61.003 0.039 1 25 14 18 ILE N N 125.347 0.015 1 26 15 19 SER H H 8.544 0.005 1 27 15 19 SER CA C 58.409 0.012 1 28 15 19 SER N N 120.643 0.030 1 29 16 20 ALA H H 8.371 0.002 1 30 16 20 ALA CA C 52.589 0.023 1 31 16 20 ALA N N 125.831 0.021 1 32 17 21 GLN H H 8.153 0.003 1 33 17 21 GLN CA C 56.214 0.006 1 34 17 21 GLN N N 118.920 0.020 1 35 18 22 GLU H H 8.498 0.006 1 36 18 22 GLU CA C 57.419 0.029 1 37 18 22 GLU N N 120.568 0.007 1 38 19 23 ASN H H 8.405 0.001 1 39 19 23 ASN CA C 53.470 0.002 1 40 19 23 ASN N N 117.405 0.034 1 41 20 24 VAL H H 7.754 0.006 1 42 20 24 VAL CA C 62.468 0.002 1 43 20 24 VAL N N 120.066 0.012 1 44 21 25 LYS H H 8.423 0.002 1 45 21 25 LYS CA C 55.584 0.008 1 46 21 25 LYS N N 127.188 0.044 1 47 22 26 VAL H H 8.083 0.003 1 48 22 26 VAL CA C 61.675 0.026 1 49 22 26 VAL N N 122.057 0.006 1 50 23 27 VAL H H 8.823 0.004 1 51 23 27 VAL CA C 60.195 0.017 1 52 23 27 VAL N N 122.453 0.004 1 53 24 28 TYR H H 8.852 0.003 1 54 24 28 TYR CA C 57.790 0.009 1 55 24 28 TYR N N 121.518 0.013 1 56 25 29 TYR H H 9.381 0.003 1 57 25 29 TYR CA C 56.135 0.012 1 58 25 29 TYR N N 122.255 0.005 1 59 26 30 ARG H H 9.469 0.003 1 60 26 30 ARG CA C 53.411 0.007 1 61 26 30 ARG N N 120.873 0.007 1 62 27 31 ALA H H 9.357 0.003 1 63 27 31 ALA CA C 52.773 0.036 1 64 27 31 ALA N N 128.820 0.009 1 65 28 32 LEU H H 9.597 0.001 1 66 28 32 LEU CA C 55.190 0.003 1 67 28 32 LEU N N 123.628 0.016 1 68 29 33 TYR H H 7.276 0.003 1 69 29 33 TYR CA C 53.870 0.000 1 70 29 33 TYR N N 116.655 0.004 1 71 30 34 PRO CA C 62.228 0.006 1 72 31 35 PHE H H 8.711 0.002 1 73 31 35 PHE CA C 57.867 0.020 1 74 31 35 PHE N N 122.101 0.014 1 75 32 36 GLU H H 7.670 0.003 1 76 32 36 GLU CA C 54.330 0.005 1 77 32 36 GLU N N 126.960 0.005 1 78 33 37 SER H H 8.245 0.003 1 79 33 37 SER CA C 58.739 0.028 1 80 33 37 SER N N 118.018 0.010 1 81 34 38 ARG H H 9.018 0.004 1 82 34 38 ARG CA C 56.019 0.012 1 83 34 38 ARG N N 124.406 0.012 1 84 35 39 SER H H 7.845 0.002 1 85 35 39 SER CA C 56.940 0.000 1 86 35 39 SER N N 112.287 0.003 1 87 36 40 HIS CA C 58.787 0.034 1 88 37 41 ASP H H 8.273 0.003 1 89 37 41 ASP CA C 53.643 0.021 1 90 37 41 ASP N N 116.043 0.021 1 91 38 42 GLU H H 7.725 0.001 1 92 38 42 GLU CA C 54.693 0.008 1 93 38 42 GLU N N 119.253 0.027 1 94 39 43 ILE H H 8.306 0.007 1 95 39 43 ILE CA C 59.618 0.008 1 96 39 43 ILE N N 116.018 0.016 1 97 40 44 THR H H 7.951 0.003 1 98 40 44 THR CA C 61.817 0.025 1 99 40 44 THR N N 118.452 0.018 1 100 41 45 ILE H H 9.096 0.003 1 101 41 45 ILE CA C 59.325 0.006 1 102 41 45 ILE N N 119.743 0.015 1 103 42 46 GLN H H 9.222 0.003 1 104 42 46 GLN CA C 52.094 0.000 1 105 42 46 GLN N N 122.376 0.015 1 106 43 47 PRO CA C 64.000 0.001 1 107 44 48 GLY H H 8.794 0.003 1 108 44 48 GLY CA C 44.845 0.048 1 109 44 48 GLY N N 113.503 0.013 1 110 45 49 ASP H H 8.348 0.004 1 111 45 49 ASP CA C 56.086 0.006 1 112 45 49 ASP N N 122.239 0.035 1 113 46 50 ILE H H 8.274 0.002 1 114 46 50 ILE CA C 59.600 0.005 1 115 46 50 ILE N N 121.601 0.017 1 116 47 51 VAL H H 9.528 0.002 1 117 47 51 VAL CA C 61.350 0.006 1 118 47 51 VAL N N 128.692 0.012 1 119 48 52 MET H H 8.207 0.003 1 120 48 52 MET CA C 55.845 0.014 1 121 48 52 MET N N 127.594 0.017 1 122 54 53 VAL H H 9.205 0.005 1 123 54 53 VAL CA C 61.820 0.022 1 124 54 53 VAL N N 128.538 0.012 1 125 55 54 ASP H H 7.752 0.005 1 126 55 54 ASP CA C 51.639 0.010 1 127 55 54 ASP N N 123.454 0.013 1 128 56 55 GLU H H 9.341 0.002 1 129 56 55 GLU CA C 58.364 0.007 1 130 56 55 GLU N N 125.728 0.012 1 131 57 56 SER H H 8.751 0.006 1 132 57 56 SER CA C 60.057 0.006 1 133 57 56 SER N N 114.701 0.005 1 134 58 57 GLN H H 7.168 0.006 1 135 58 57 GLN CA C 55.261 0.012 1 136 58 57 GLN N N 121.609 0.011 1 137 59 58 THR H H 8.339 0.004 1 138 59 58 THR CA C 61.572 0.010 1 139 59 58 THR N N 117.116 0.021 1 140 60 59 GLY H H 8.637 0.003 1 141 60 59 GLY CA C 45.158 0.025 1 142 60 59 GLY N N 113.166 0.018 1 143 61 60 GLU H H 8.169 0.002 1 144 61 60 GLU CA C 53.589 0.000 1 145 61 60 GLU N N 124.463 0.026 1 146 62 61 PRO CA C 64.530 0.000 1 147 63 62 GLY H H 8.787 0.000 1 148 63 62 GLY CA C 44.989 0.026 1 149 63 62 GLY N N 111.002 0.010 1 150 64 63 TRP H H 8.202 0.003 1 151 64 63 TRP HE1 H 9.966 0.000 1 152 64 63 TRP CA C 56.675 0.004 1 153 64 63 TRP N N 121.962 0.023 1 154 64 63 TRP NE1 N 129.384 0.000 1 155 65 64 LEU H H 8.863 0.004 1 156 65 64 LEU CA C 52.858 0.005 1 157 65 64 LEU N N 122.987 0.005 1 158 66 65 GLY H H 9.055 0.002 1 159 66 65 GLY CA C 44.921 0.025 1 160 66 65 GLY N N 109.703 0.013 1 161 67 66 GLY H H 8.724 0.003 1 162 67 66 GLY CA C 45.896 0.039 1 163 67 66 GLY N N 110.161 0.018 1 164 68 67 GLU H H 8.750 0.001 1 165 68 67 GLU CA C 54.545 0.012 1 166 68 67 GLU N N 118.992 0.041 1 167 69 68 LEU H H 9.044 0.003 1 168 69 68 LEU CA C 54.757 0.016 1 169 69 68 LEU N N 127.744 0.002 1 170 70 69 LYS H H 9.824 0.000 1 171 70 69 LYS CA C 57.447 0.008 1 172 70 69 LYS N N 128.004 0.012 1 173 71 70 GLY H H 8.949 0.002 1 174 71 70 GLY CA C 45.562 0.017 1 175 71 70 GLY N N 104.853 0.013 1 176 72 71 LYS H H 7.887 0.005 1 177 72 71 LYS CA C 54.727 0.002 1 178 72 71 LYS N N 121.966 0.005 1 179 73 72 THR H H 8.274 0.004 1 180 73 72 THR CA C 59.282 0.017 1 181 73 72 THR N N 114.250 0.019 1 182 74 73 GLY H H 8.740 0.004 1 183 74 73 GLY CA C 45.449 0.025 1 184 74 73 GLY N N 109.997 0.025 1 185 75 74 TRP H H 8.883 0.000 1 186 75 74 TRP HE1 H 10.235 0.000 1 187 75 74 TRP CA C 55.933 0.016 1 188 75 74 TRP N N 119.936 0.032 1 189 75 74 TRP NE1 N 129.743 0.000 1 190 76 75 PHE H H 9.458 0.003 1 191 76 75 PHE CA C 55.751 0.000 1 192 76 75 PHE N N 117.390 0.010 1 193 77 76 PRO CA C 62.390 0.005 1 194 78 77 ALA H H 8.132 0.003 1 195 78 77 ALA CA C 54.729 0.018 1 196 78 77 ALA N N 126.346 0.009 1 197 79 78 ASN H H 8.413 0.005 1 198 79 78 ASN CA C 53.690 0.014 1 199 79 78 ASN N N 109.368 0.024 1 200 80 79 TYR H H 7.950 0.002 1 201 80 79 TYR CA C 57.062 0.018 1 202 80 79 TYR N N 119.801 0.012 1 203 81 80 ALA H H 8.103 0.004 1 204 81 80 ALA CA C 51.120 0.017 1 205 81 80 ALA N N 122.221 0.028 1 206 82 81 GLU H H 8.796 0.003 1 207 82 81 GLU CA C 53.705 0.021 1 208 82 81 GLU N N 116.956 0.005 1 209 83 82 LYS H H 8.672 0.002 1 210 83 82 LYS CA C 57.356 0.006 1 211 83 82 LYS N N 127.993 0.006 1 212 84 83 ILE H H 8.551 0.003 1 213 84 83 ILE CA C 59.672 0.000 1 214 84 83 ILE N N 129.213 0.019 1 215 85 84 PRO CA C 63.437 0.007 1 216 86 85 GLU H H 8.055 0.003 1 217 86 85 GLU CA C 58.409 0.000 1 218 86 85 GLU N N 126.594 0.005 1 stop_ save_