data_27814 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of both isoforms of ITSN1 SH3A ; _BMRB_accession_number 27814 _BMRB_flat_file_name bmr27814.str _Entry_type original _Submission_date 2019-03-03 _Accession_date 2019-03-03 _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 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 71 "13C chemical shifts" 83 "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 27817 'Assignments of ITSN1 SH3AD20' 27818 'Assignments of ITSN1 L-SH3A' 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 SH3A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3A, conformer 1' $ITSN1_SH3A 'SH3A, conformer 2' $ITSN1_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_SH3A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ITSN1_SH3A _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; GSHMKVVYYRALYPFESRSH 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 LYS 6 2 VAL 7 3 VAL 8 4 TYR 9 5 TYR 10 6 ARG 11 7 ALA 12 8 LEU 13 9 TYR 14 10 PRO 15 11 PHE 16 12 GLU 17 13 SER 18 14 ARG 19 15 SER 20 16 HIS 21 17 ASP 22 18 GLU 23 19 ILE 24 20 THR 25 21 ILE 26 22 GLN 27 23 PRO 28 24 GLY 29 25 ASP 30 26 ILE 31 27 VAL 32 28 MET 33 29 VAL 34 30 LYS 35 31 GLY 36 32 GLU 37 33 TRP 38 34 VAL 39 35 ASP 40 36 GLU 41 37 SER 42 38 GLN 43 39 THR 44 40 GLY 45 41 GLU 46 42 PRO 47 43 GLY 48 44 TRP 49 45 LEU 50 46 GLY 51 47 GLY 52 48 GLU 53 49 LEU 54 50 LYS 55 51 GLY 56 52 LYS 57 53 THR 58 54 GLY 59 55 TRP 60 56 PHE 61 57 PRO 62 58 ALA 63 59 ASN 64 60 TYR 65 61 ALA 66 62 GLU 67 63 LYS 68 64 ILE 69 65 PRO 70 66 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 ITSN1 . . . . . 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_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_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_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_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 'SH3A, conformer 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 2 6 VAL CA C 61.705 0.078 1 2 3 7 VAL H H 8.678 0.001 1 3 3 7 VAL CA C 60.606 0.054 1 4 3 7 VAL N N 125.104 0.006 1 5 4 8 TYR H H 8.874 0.001 1 6 4 8 TYR CA C 57.382 0.039 1 7 4 8 TYR N N 122.928 0.014 1 8 5 9 TYR H H 9.297 0.001 1 9 5 9 TYR CA C 56.360 0.041 1 10 5 9 TYR N N 121.003 0.030 1 11 6 10 ARG H H 9.457 0.001 1 12 6 10 ARG CA C 53.414 0.029 1 13 6 10 ARG N N 121.577 0.012 1 14 7 11 ALA H H 9.386 0.002 1 15 7 11 ALA CA C 52.957 0.054 1 16 7 11 ALA N N 129.225 0.010 1 17 8 12 LEU H H 9.608 0.002 1 18 8 12 LEU CA C 55.128 0.055 1 19 8 12 LEU N N 123.699 0.023 1 20 9 13 TYR H H 7.301 0.001 1 21 9 13 TYR CA C 53.728 0.000 1 22 9 13 TYR N N 116.685 0.031 1 23 10 14 PRO CA C 62.086 0.059 1 24 11 15 PHE H H 8.701 0.000 1 25 11 15 PHE CA C 57.993 0.050 1 26 11 15 PHE N N 121.919 0.018 1 27 12 16 GLU H H 7.657 0.000 1 28 12 16 GLU CA C 54.329 0.012 1 29 12 16 GLU N N 126.979 0.025 1 30 13 17 SER H H 8.225 0.000 1 31 13 17 SER CA C 58.704 0.068 1 32 13 17 SER N N 118.044 0.029 1 33 14 18 ARG H H 9.101 0.004 1 34 14 18 ARG CA C 55.768 0.030 1 35 14 18 ARG N N 124.364 0.026 1 36 15 19 SER H H 7.891 0.001 1 37 15 19 SER CA C 56.864 0.000 1 38 15 19 SER N N 112.642 0.045 1 39 16 20 HIS CA C 58.562 0.052 1 40 17 21 ASP H H 8.036 0.001 1 41 17 21 ASP CA C 53.715 0.021 1 42 17 21 ASP N N 116.454 0.021 1 43 18 22 GLU H H 7.645 0.001 1 44 18 22 GLU CA C 54.888 0.010 1 45 18 22 GLU N N 118.761 0.029 1 46 19 23 ILE H H 8.351 0.001 1 47 19 23 ILE CA C 59.676 0.052 1 48 19 23 ILE N N 115.945 0.025 1 49 20 24 THR H H 7.920 0.001 1 50 20 24 THR CA C 61.693 0.092 1 51 20 24 THR N N 118.230 0.018 1 52 21 25 ILE H H 9.115 0.000 1 53 21 25 ILE CA C 59.209 0.041 1 54 21 25 ILE N N 119.814 0.025 1 55 22 26 GLN H H 9.254 0.002 1 56 22 26 GLN CA C 52.035 0.000 1 57 22 26 GLN N N 122.588 0.027 1 58 23 27 PRO CA C 63.860 0.113 1 59 24 28 GLY H H 8.826 0.001 1 60 24 28 GLY CA C 44.787 0.074 1 61 24 28 GLY N N 113.532 0.022 1 62 25 29 ASP H H 8.355 0.001 1 63 25 29 ASP CA C 56.109 0.078 1 64 25 29 ASP N N 122.301 0.052 1 65 26 30 ILE H H 8.272 0.003 1 66 26 30 ILE CA C 59.410 0.054 1 67 26 30 ILE N N 121.310 0.053 1 68 27 31 VAL H H 9.565 0.003 1 69 27 31 VAL CA C 61.331 0.144 1 70 27 31 VAL N N 128.864 0.042 1 71 28 32 MET H H 8.304 0.004 1 72 28 32 MET CA C 55.770 0.008 1 73 28 32 MET N N 126.641 0.088 1 74 29 33 VAL H H 9.260 0.001 1 75 29 33 VAL CA C 62.359 0.071 1 76 29 33 VAL N N 129.490 0.017 1 77 30 34 LYS H H 8.598 0.001 1 78 30 34 LYS CA C 55.807 0.040 1 79 30 34 LYS N N 127.117 0.044 1 80 31 35 GLY H H 8.419 0.001 1 81 31 35 GLY CA C 45.687 0.057 1 82 31 35 GLY N N 110.226 0.090 1 83 32 36 GLU H H 8.478 0.003 1 84 32 36 GLU CA C 56.482 0.006 1 85 32 36 GLU N N 119.641 0.060 1 86 33 37 TRP H H 8.226 0.002 1 87 33 37 TRP CA C 57.407 0.034 1 88 33 37 TRP N N 122.323 0.003 1 89 34 38 VAL H H 7.837 0.001 1 90 34 38 VAL CA C 62.215 0.016 1 91 34 38 VAL N N 121.706 0.062 1 92 35 39 ASP H H 8.182 0.006 1 93 35 39 ASP CA C 54.088 0.066 1 94 35 39 ASP N N 123.436 0.033 1 95 36 40 GLU H H 8.536 0.003 1 96 36 40 GLU CA C 57.451 0.009 1 97 36 40 GLU N N 122.522 0.011 1 98 37 41 SER H H 8.431 0.002 1 99 37 41 SER CA C 59.400 0.058 1 100 37 41 SER N N 115.803 0.009 1 101 38 42 GLN H H 8.178 0.001 1 102 38 42 GLN CA C 55.936 0.021 1 103 38 42 GLN N N 121.437 0.033 1 104 39 43 THR H H 8.049 0.002 1 105 39 43 THR CA C 62.042 0.054 1 106 39 43 THR N N 112.929 0.129 1 107 40 44 GLY H H 8.228 0.002 1 108 40 44 GLY CA C 44.997 0.127 1 109 40 44 GLY N N 111.245 0.000 1 110 41 45 GLU H H 7.879 0.011 1 111 41 45 GLU CA C 54.016 0.000 1 112 41 45 GLU N N 121.402 0.027 1 113 42 46 PRO CA C 63.679 0.068 1 114 43 47 GLY H H 8.477 0.001 1 115 43 47 GLY CA C 45.215 0.042 1 116 43 47 GLY N N 109.032 0.049 1 117 44 48 TRP H H 8.139 0.002 1 118 44 48 TRP CA C 54.543 0.012 1 119 44 48 TRP N N 120.432 0.026 1 120 45 49 LEU H H 7.988 0.003 1 121 45 49 LEU CA C 54.541 0.000 1 122 45 49 LEU N N 120.589 0.040 1 123 46 50 GLY CA C 44.716 0.000 1 124 47 51 GLY H H 8.862 0.003 1 125 47 51 GLY CA C 45.190 0.039 1 126 47 51 GLY N N 110.807 0.038 1 127 48 52 GLU H H 8.725 0.001 1 128 48 52 GLU CA C 54.596 0.005 1 129 48 52 GLU N N 119.264 0.018 1 130 49 53 LEU H H 9.068 0.001 1 131 49 53 LEU CA C 54.752 0.017 1 132 49 53 LEU N N 127.797 0.041 1 133 50 54 LYS H H 9.836 0.002 1 134 50 54 LYS CA C 57.419 0.034 1 135 50 54 LYS N N 128.072 0.024 1 136 51 55 GLY H H 8.884 0.002 1 137 51 55 GLY CA C 45.497 0.057 1 138 51 55 GLY N N 104.618 0.081 1 139 52 56 LYS H H 7.901 0.001 1 140 52 56 LYS CA C 54.726 0.004 1 141 52 56 LYS N N 122.136 0.018 1 142 53 57 THR H H 8.302 0.003 1 143 53 57 THR CA C 59.755 0.066 1 144 53 57 THR N N 115.865 0.031 1 145 54 58 GLY H H 8.662 0.001 1 146 54 58 GLY CA C 45.274 0.007 1 147 54 58 GLY N N 111.769 0.046 1 148 55 59 TRP H H 9.058 0.001 1 149 55 59 TRP CA C 56.536 0.000 1 150 55 59 TRP N N 120.044 0.016 1 151 56 60 PHE H H 8.162 0.000 1 152 56 60 PHE CA C 61.222 0.000 1 153 56 60 PHE N N 121.840 0.000 1 154 57 61 PRO CA C 61.675 0.091 1 155 58 62 ALA H H 7.869 0.002 1 156 58 62 ALA CA C 54.811 0.018 1 157 58 62 ALA N N 127.125 0.006 1 158 59 63 ASN H H 8.429 0.001 1 159 59 63 ASN CA C 53.734 0.000 1 160 59 63 ASN N N 109.594 0.041 1 161 60 64 TYR CA C 57.384 0.000 1 162 61 65 ALA H H 8.142 0.000 1 163 61 65 ALA CA C 50.989 0.006 1 164 61 65 ALA N N 122.598 0.067 1 165 62 66 GLU H H 8.792 0.001 1 166 62 66 GLU CA C 53.610 0.020 1 167 62 66 GLU N N 117.013 0.022 1 168 63 67 LYS H H 8.790 0.002 1 169 63 67 LYS CA C 57.168 0.032 1 170 63 67 LYS N N 127.469 0.036 1 171 64 68 ILE H H 8.605 0.002 1 172 64 68 ILE CA C 59.480 0.000 1 173 64 68 ILE N N 129.217 0.052 1 174 65 69 PRO CA C 63.429 0.071 1 175 66 70 GLU H H 8.022 0.001 1 176 66 70 GLU CA C 58.123 0.000 1 177 66 70 GLU N N 126.793 0.009 1 stop_ save_ save_SH3A_conformation2_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 'SH3A, conformer 2' _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 29 33 VAL CA C 62.205 0.066 1 2 30 34 LYS H H 8.458 0.001 1 3 30 34 LYS CA C 56.503 0.027 1 4 30 34 LYS N N 125.727 0.011 1 5 31 35 GLY H H 8.298 0.002 1 6 31 35 GLY CA C 45.137 0.029 1 7 31 35 GLY N N 109.984 0.063 1 8 32 36 GLU H H 8.208 0.002 1 9 32 36 GLU CA C 56.402 0.024 1 10 32 36 GLU N N 120.431 0.034 1 11 33 37 TRP H H 8.229 0.002 1 12 33 37 TRP CA C 57.396 0.028 1 13 33 37 TRP N N 122.646 0.016 1 14 34 38 VAL H H 7.824 0.001 1 15 34 38 VAL CA C 61.774 0.063 1 16 34 38 VAL N N 123.209 0.007 1 17 35 39 ASP H H 8.189 0.001 1 18 35 39 ASP CA C 53.898 0.019 1 19 35 39 ASP N N 123.987 0.120 1 20 36 40 GLU H H 8.549 0.000 1 21 36 40 GLU CA C 57.103 0.025 1 22 36 40 GLU N N 123.398 0.025 1 23 37 41 SER H H 8.462 0.000 1 24 37 41 SER CA C 59.423 0.000 1 25 37 41 SER N N 116.396 0.032 1 26 38 42 GLN CA C 55.864 0.015 1 27 39 43 THR H H 7.999 0.001 1 28 39 43 THR CA C 62.086 0.065 1 29 39 43 THR N N 113.556 0.047 1 30 40 44 GLY H H 8.216 0.001 1 31 40 44 GLY CA C 45.010 0.064 1 32 40 44 GLY N N 110.927 0.040 1 33 41 45 GLU H H 8.058 0.001 1 34 41 45 GLU CA C 54.302 0.000 1 35 41 45 GLU N N 121.610 0.017 1 36 43 47 GLY CA C 45.363 0.063 1 37 44 48 TRP H H 7.916 0.001 1 38 44 48 TRP CA C 57.528 0.023 1 39 44 48 TRP N N 120.805 0.014 1 40 45 49 LEU H H 8.094 0.003 1 41 45 49 LEU CA C 55.213 0.026 1 42 45 49 LEU N N 124.649 0.014 1 43 46 50 GLY H H 7.531 0.000 1 44 46 50 GLY CA C 45.459 0.078 1 45 46 50 GLY N N 108.255 0.051 1 46 47 51 GLY H H 8.084 0.001 1 47 47 51 GLY CA C 45.265 0.000 1 48 47 51 GLY N N 108.463 0.058 1 stop_ save_