data_27818 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of ITSN1 L_SH3A ; _BMRB_accession_number 27818 _BMRB_flat_file_name bmr27818.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" 54 "13C chemical shifts" 62 "15N chemical shifts" 54 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' 27819 'Assignments of ITSN1 SH3A-L' 27820 'Assignments of ITSN1 L-SH3AD20' 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-SH3A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label L-SH3A $ITSN1_L-SH3A 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-SH3A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ITSN1_L-SH3A _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; GSHMQAPWSTAEKGPLTISA QENVKVVYYRALYPFESRSH DEITIQPGDIVMVKGEWVDE SQTGEPGWLGGELKGKTGWF PANYAEKIPE ; 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 49 VAL 54 50 LYS 55 51 GLY 56 52 GLU 57 53 TRP 58 54 VAL 59 55 ASP 60 56 GLU 61 57 SER 62 58 GLN 63 59 THR 64 60 GLY 65 61 GLU 66 62 PRO 67 63 GLY 68 64 TRP 69 65 LEU 70 66 GLY 71 67 GLY 72 68 GLU 73 69 LEU 74 70 LYS 75 71 GLY 76 72 LYS 77 73 THR 78 74 GLY 79 75 TRP 80 76 PHE 81 77 PRO 82 78 ALA 83 79 ASN 84 80 TYR 85 81 ALA 86 82 GLU 87 83 LYS 88 84 ILE 89 85 PRO 90 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 Q15811-1 . . . . . . 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-SH3A 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-SH3A '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-SH3A 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_SH3A_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-SH3A _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 22 26 VAL CA C 61.767 0.010 1 2 23 27 VAL H H 8.612 0.001 1 3 23 27 VAL CA C 60.655 0.008 1 4 23 27 VAL N N 125.099 0.005 1 5 24 28 TYR H H 8.900 0.001 1 6 24 28 TYR CA C 57.674 0.010 1 7 24 28 TYR N N 123.260 0.019 1 8 25 29 TYR H H 9.241 0.001 1 9 25 29 TYR CA C 56.329 0.021 1 10 25 29 TYR N N 121.178 0.015 1 11 26 30 ARG H H 9.459 0.000 1 12 26 30 ARG CA C 53.421 0.006 1 13 26 30 ARG N N 121.243 0.020 1 14 27 31 ALA H H 9.382 0.001 1 15 27 31 ALA CA C 52.869 0.038 1 16 27 31 ALA N N 129.029 0.012 1 17 28 32 LEU H H 9.581 0.000 1 18 28 32 LEU CA C 55.201 0.012 1 19 28 32 LEU N N 123.643 0.010 1 20 29 33 TYR H H 7.243 0.002 1 21 29 33 TYR CA C 53.727 0.000 1 22 29 33 TYR N N 116.437 0.014 1 23 30 34 PRO CA C 62.222 0.005 1 24 31 35 PHE H H 8.666 0.000 1 25 31 35 PHE CA C 57.925 0.010 1 26 31 35 PHE N N 122.053 0.047 1 27 32 36 GLU H H 7.649 0.001 1 28 32 36 GLU CA C 54.331 0.011 1 29 32 36 GLU N N 126.944 0.020 1 30 33 37 SER H H 8.217 0.003 1 31 33 37 SER CA C 58.728 0.018 1 32 33 37 SER N N 117.903 0.019 1 33 34 38 ARG H H 9.048 0.001 1 34 34 38 ARG CA C 55.775 0.031 1 35 34 38 ARG N N 124.479 0.013 1 36 35 39 SER H H 7.853 0.001 1 37 35 39 SER CA C 56.888 0.000 1 38 35 39 SER N N 112.450 0.014 1 39 36 40 HIS CA C 58.804 0.031 1 40 37 41 ASP H H 8.077 0.001 1 41 37 41 ASP CA C 53.589 0.009 1 42 37 41 ASP N N 116.045 0.007 1 43 38 42 GLU H H 7.658 0.001 1 44 38 42 GLU CA C 54.857 0.025 1 45 38 42 GLU N N 118.974 0.014 1 46 39 43 ILE H H 8.369 0.001 1 47 39 43 ILE CA C 59.655 0.006 1 48 39 43 ILE N N 116.271 0.025 1 49 40 44 THR H H 7.916 0.002 1 50 40 44 THR CA C 61.752 0.010 1 51 40 44 THR N N 118.328 0.004 1 52 41 45 ILE H H 9.092 0.003 1 53 41 45 ILE CA C 59.264 0.007 1 54 41 45 ILE N N 119.854 0.015 1 55 42 46 GLN H H 9.223 0.001 1 56 42 46 GLN CA C 52.065 0.000 1 57 42 46 GLN N N 122.452 0.009 1 58 43 47 PRO CA C 63.973 0.011 1 59 44 48 GLY H H 8.804 0.001 1 60 44 48 GLY CA C 44.835 0.020 1 61 44 48 GLY N N 113.480 0.006 1 62 45 49 ASP H H 8.333 0.002 1 63 45 49 ASP CA C 56.087 0.028 1 64 45 49 ASP N N 122.237 0.022 1 65 46 50 ILE H H 8.274 0.003 1 66 46 50 ILE CA C 59.559 0.017 1 67 46 50 ILE N N 121.479 0.022 1 68 47 51 VAL H H 9.538 0.000 1 69 47 51 VAL CA C 61.372 0.027 1 70 47 51 VAL N N 128.572 0.002 1 71 48 52 MET H H 8.232 0.003 1 72 48 52 MET CA C 55.762 0.010 1 73 48 52 MET N N 126.847 0.039 1 74 49 53 VAL H H 9.216 0.000 1 75 49 53 VAL CA C 62.919 0.044 1 76 49 53 VAL N N 129.487 0.021 1 77 50 54 LYS H H 8.602 0.001 1 78 50 54 LYS CA C 55.711 0.027 1 79 50 54 LYS N N 126.462 0.028 1 80 51 55 GLY H H 8.291 0.001 1 81 51 55 GLY CA C 45.468 0.054 1 82 51 55 GLY N N 109.580 0.055 1 83 52 56 GLU H H 8.481 0.001 1 84 52 56 GLU CA C 56.336 0.167 1 85 52 56 GLU N N 119.041 0.021 1 86 53 57 TRP H H 8.223 0.003 1 87 53 57 TRP CA C 57.469 0.000 1 88 53 57 TRP N N 122.699 0.047 1 89 54 58 VAL H H 7.750 0.001 1 90 54 58 VAL CA C 61.760 0.069 1 91 54 58 VAL N N 122.815 0.059 1 92 55 59 ASP H H 8.189 0.003 1 93 55 59 ASP CA C 53.842 0.015 1 94 55 59 ASP N N 123.927 0.062 1 95 56 60 GLU H H 8.544 0.001 1 96 56 60 GLU CA C 57.428 0.079 1 97 56 60 GLU N N 123.427 0.007 1 98 57 61 SER H H 8.477 0.000 1 99 57 61 SER CA C 59.467 0.000 1 100 57 61 SER N N 115.699 0.005 1 101 58 62 GLN CA C 55.760 0.047 1 102 59 63 THR H H 8.116 0.001 1 103 59 63 THR CA C 62.520 0.017 1 104 59 63 THR N N 113.186 0.015 1 105 60 64 GLY H H 8.418 0.004 1 106 60 64 GLY CA C 45.242 0.000 1 107 60 64 GLY N N 111.504 0.018 1 108 62 66 PRO CA C 63.673 0.032 1 109 63 67 GLY H H 8.374 0.001 1 110 63 67 GLY CA C 45.133 0.000 1 111 63 67 GLY N N 107.936 0.028 1 112 65 69 LEU CA C 56.380 0.012 1 113 66 70 GLY H H 7.761 0.002 1 114 66 70 GLY CA C 44.386 0.063 1 115 66 70 GLY N N 108.633 0.047 1 116 67 71 GLY H H 8.844 0.001 1 117 67 71 GLY CA C 45.718 0.006 1 118 67 71 GLY N N 110.651 0.015 1 119 68 72 GLU H H 8.690 0.001 1 120 68 72 GLU CA C 54.511 0.006 1 121 68 72 GLU N N 119.172 0.038 1 122 69 73 LEU H H 9.067 0.000 1 123 69 73 LEU CA C 54.792 0.049 1 124 69 73 LEU N N 127.715 0.012 1 125 70 74 LYS H H 9.829 0.001 1 126 70 74 LYS CA C 57.477 0.008 1 127 70 74 LYS N N 128.067 0.034 1 128 71 75 GLY H H 8.889 0.001 1 129 71 75 GLY CA C 45.530 0.010 1 130 71 75 GLY N N 104.613 0.008 1 131 72 76 LYS H H 7.898 0.002 1 132 72 76 LYS CA C 54.712 0.033 1 133 72 76 LYS N N 122.074 0.015 1 134 73 77 THR H H 8.282 0.002 1 135 73 77 THR CA C 59.805 0.012 1 136 73 77 THR N N 115.514 0.017 1 137 74 78 GLY H H 8.665 0.000 1 138 74 78 GLY CA C 45.410 0.026 1 139 74 78 GLY N N 111.168 0.010 1 140 75 79 TRP H H 9.063 0.005 1 141 75 79 TRP CA C 56.470 0.038 1 142 75 79 TRP N N 120.002 0.031 1 143 76 80 PHE H H 9.433 0.002 1 144 76 80 PHE CA C 55.432 0.000 1 145 76 80 PHE N N 117.004 0.025 1 146 78 82 ALA H H 8.044 0.005 1 147 78 82 ALA CA C 54.805 0.016 1 148 78 82 ALA N N 126.145 0.134 1 149 79 83 ASN H H 8.487 0.003 1 150 79 83 ASN CA C 53.640 0.058 1 151 79 83 ASN N N 109.056 0.015 1 152 80 84 TYR H H 7.957 0.005 1 153 80 84 TYR CA C 57.290 0.016 1 154 80 84 TYR N N 120.206 0.043 1 155 81 85 ALA H H 8.041 0.003 1 156 81 85 ALA CA C 51.032 0.006 1 157 81 85 ALA N N 122.144 0.069 1 158 82 86 GLU H H 8.801 0.001 1 159 82 86 GLU CA C 53.637 0.014 1 160 82 86 GLU N N 117.037 0.013 1 161 83 87 LYS H H 8.765 0.000 1 162 83 87 LYS CA C 57.272 0.004 1 163 83 87 LYS N N 127.469 0.008 1 164 84 88 ILE H H 8.535 0.001 1 165 84 88 ILE CA C 59.552 0.000 1 166 84 88 ILE N N 128.949 0.014 1 167 85 89 PRO CA C 63.423 0.007 1 168 86 90 GLU H H 8.058 0.002 1 169 86 90 GLU CA C 58.451 0.000 1 170 86 90 GLU N N 126.661 0.036 1 stop_ save_