data_27821 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of ITSN1 SH3D20_L ; _BMRB_accession_number 27821 _BMRB_flat_file_name bmr27821.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" 59 "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' 27818 'Assignments of ITSN1 L-SH3A' 27819 'Assignments of ITSN1 SH3A-L' 27820 'Assignments of ITSN1 L-SH3AD20' 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 SH3AD20-L _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SH3AD20-L $ITSN1_SH3AD20-L 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_SH3AD20-L _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ITSN1_SH3AD20-L _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; GSHMKVVYYRALYPFESRSH DEITIQPGDIVMVDESQTGE PGWLGGELKGKTGWFPANYA EKIPENEVPAPVKPVTDSTS APAPKLALRETPAPL ; 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 34 VAL 34 35 ASP 35 36 GLU 36 37 SER 37 38 GLN 38 39 THR 39 40 GLY 40 41 GLU 41 42 PRO 42 43 GLY 43 44 TRP 44 45 LEU 45 46 GLY 46 47 GLY 47 48 GLU 48 49 LEU 49 50 LYS 50 51 GLY 51 52 LYS 52 53 THR 53 54 GLY 54 55 TRP 55 56 PHE 56 57 PRO 57 58 ALA 58 59 ASN 59 60 TYR 60 61 ALA 61 62 GLU 62 63 LYS 63 64 ILE 64 65 PRO 65 66 GLU 66 67 ASN 67 68 GLU 68 69 VAL 69 70 PRO 70 71 ALA 71 72 PRO 72 73 VAL 73 74 LYS 74 75 PRO 75 76 VAL 76 77 THR 77 78 ASP 78 79 SER 79 80 THR 80 81 SER 81 82 ALA 82 83 PRO 83 84 ALA 84 85 PRO 85 86 LYS 86 87 LEU 87 88 ALA 88 89 LEU 89 90 ARG 90 91 GLU 91 92 THR 92 93 PRO 93 94 ALA 94 95 PRO 95 96 LEU 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_SH3AD20-L 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_SH3AD20-L '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_SH3AD20-L 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_SH3AD20_L_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 SH3AD20-L _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 5 LYS CA C 55.990 0.004 1 2 2 6 VAL H H 7.991 0.001 1 3 2 6 VAL CA C 61.792 0.017 1 4 2 6 VAL N N 121.275 0.025 1 5 3 7 VAL H H 8.856 0.000 1 6 3 7 VAL CA C 60.253 0.015 1 7 3 7 VAL N N 123.160 0.012 1 8 4 8 TYR H H 8.910 0.002 1 9 4 8 TYR CA C 57.854 0.036 1 10 4 8 TYR N N 121.729 0.012 1 11 5 9 TYR H H 9.306 0.001 1 12 5 9 TYR CA C 56.199 0.003 1 13 5 9 TYR N N 121.926 0.007 1 14 6 10 ARG H H 9.489 0.000 1 15 6 10 ARG CA C 53.385 0.013 1 16 6 10 ARG N N 120.995 0.007 1 17 7 11 ALA H H 9.342 0.001 1 18 7 11 ALA CA C 52.857 0.043 1 19 7 11 ALA N N 128.886 0.008 1 20 8 12 LEU H H 9.626 0.001 1 21 8 12 LEU CA C 55.140 0.014 1 22 8 12 LEU N N 123.696 0.011 1 23 9 13 TYR H H 7.312 0.001 1 24 9 13 TYR CA C 53.990 0.000 1 25 9 13 TYR N N 116.270 0.005 1 26 10 14 PRO CA C 62.147 0.011 1 27 11 15 PHE H H 8.713 0.003 1 28 11 15 PHE CA C 57.791 0.003 1 29 11 15 PHE N N 122.051 0.017 1 30 12 16 GLU H H 7.598 0.002 1 31 12 16 GLU CA C 54.261 0.026 1 32 12 16 GLU N N 127.042 0.024 1 33 13 17 SER H H 8.189 0.002 1 34 13 17 SER CA C 58.829 0.039 1 35 13 17 SER N N 117.688 0.046 1 36 14 18 ARG H H 8.941 0.000 1 37 14 18 ARG CA C 55.691 0.038 1 38 14 18 ARG N N 124.414 0.025 1 39 15 19 SER H H 7.796 0.001 1 40 15 19 SER CA C 56.739 0.000 1 41 15 19 SER N N 112.036 0.007 1 42 16 20 HIS CA C 58.812 0.013 1 43 17 21 ASP H H 7.802 0.002 1 44 17 21 ASP CA C 52.914 0.032 1 45 17 21 ASP N N 116.508 0.008 1 46 18 22 GLU H H 7.629 0.002 1 47 18 22 GLU CA C 54.754 0.043 1 48 18 22 GLU N N 118.718 0.010 1 49 19 23 ILE H H 8.426 0.001 1 50 19 23 ILE CA C 59.654 0.002 1 51 19 23 ILE N N 116.404 0.026 1 52 20 24 THR H H 7.930 0.001 1 53 20 24 THR CA C 61.786 0.017 1 54 20 24 THR N N 118.360 0.006 1 55 21 25 ILE H H 9.149 0.001 1 56 21 25 ILE CA C 59.300 0.014 1 57 21 25 ILE N N 119.726 0.064 1 58 22 26 GLN H H 9.233 0.001 1 59 22 26 GLN CA C 52.072 0.000 1 60 22 26 GLN N N 122.422 0.006 1 61 23 27 PRO CA C 63.990 0.006 1 62 24 28 GLY H H 8.810 0.001 1 63 24 28 GLY CA C 44.867 0.027 1 64 24 28 GLY N N 113.484 0.014 1 65 25 29 ASP H H 8.348 0.003 1 66 25 29 ASP CA C 56.102 0.031 1 67 25 29 ASP N N 122.120 0.056 1 68 26 30 ILE H H 8.272 0.001 1 69 26 30 ILE CA C 59.336 0.010 1 70 26 30 ILE N N 121.425 0.022 1 71 27 31 VAL H H 9.512 0.001 1 72 27 31 VAL CA C 61.289 0.004 1 73 27 31 VAL N N 128.521 0.008 1 74 28 32 MET H H 8.153 0.002 1 75 28 32 MET CA C 55.771 0.003 1 76 28 32 MET N N 126.959 0.008 1 77 34 33 VAL H H 9.298 0.001 1 78 34 33 VAL CA C 62.058 0.009 1 79 34 33 VAL N N 129.599 0.023 1 80 35 34 ASP H H 8.113 0.002 1 81 35 34 ASP CA C 51.912 0.022 1 82 35 34 ASP N N 124.900 0.035 1 83 36 35 GLU H H 9.231 0.000 1 84 36 35 GLU CA C 58.391 0.011 1 85 36 35 GLU N N 125.857 0.021 1 86 37 36 SER H H 8.741 0.001 1 87 37 36 SER CA C 59.893 0.001 1 88 37 36 SER N N 114.695 0.004 1 89 38 37 GLN H H 7.295 0.001 1 90 38 37 GLN CA C 55.192 0.040 1 91 38 37 GLN N N 122.028 0.017 1 92 39 38 THR H H 8.395 0.001 1 93 39 38 THR CA C 61.887 0.017 1 94 39 38 THR N N 117.605 0.011 1 95 40 39 GLY H H 8.613 0.000 1 96 40 39 GLY CA C 45.049 0.014 1 97 40 39 GLY N N 112.918 0.005 1 98 41 40 GLU H H 7.862 0.001 1 99 41 40 GLU CA C 53.997 0.000 1 100 41 40 GLU N N 123.496 0.040 1 101 42 41 PRO CA C 64.451 0.027 1 102 43 42 GLY H H 8.730 0.003 1 103 43 42 GLY CA C 45.118 0.069 1 104 43 42 GLY N N 110.890 0.012 1 105 44 43 TRP H H 8.158 0.002 1 106 44 43 TRP CA C 56.886 0.032 1 107 44 43 TRP N N 122.209 0.009 1 108 45 44 LEU H H 8.765 0.000 1 109 45 44 LEU CA C 52.820 0.006 1 110 45 44 LEU N N 122.734 0.031 1 111 46 45 GLY H H 8.955 0.000 1 112 46 45 GLY CA C 44.510 0.015 1 113 46 45 GLY N N 109.703 0.012 1 114 47 46 GLY H H 8.852 0.001 1 115 47 46 GLY CA C 45.649 0.026 1 116 47 46 GLY N N 110.657 0.004 1 117 48 47 GLU H H 8.533 0.000 1 118 48 47 GLU CA C 54.702 0.002 1 119 48 47 GLU N N 119.265 0.011 1 120 49 48 LEU H H 9.042 0.001 1 121 49 48 LEU CA C 54.795 0.018 1 122 49 48 LEU N N 127.687 0.009 1 123 50 49 LYS H H 9.826 0.001 1 124 50 49 LYS CA C 57.466 0.004 1 125 50 49 LYS N N 127.977 0.010 1 126 51 50 GLY H H 8.934 0.001 1 127 51 50 GLY CA C 45.524 0.020 1 128 51 50 GLY N N 104.811 0.011 1 129 52 51 LYS H H 7.884 0.000 1 130 52 51 LYS CA C 54.719 0.001 1 131 52 51 LYS N N 122.057 0.010 1 132 53 52 THR H H 8.266 0.001 1 133 53 52 THR CA C 59.683 0.002 1 134 53 52 THR N N 115.356 0.008 1 135 54 53 GLY H H 8.634 0.001 1 136 54 53 GLY CA C 45.365 0.030 1 137 54 53 GLY N N 111.526 0.005 1 138 55 54 TRP H H 9.149 0.000 1 139 55 54 TRP HE1 H 10.044 0.000 1 140 55 54 TRP CA C 56.161 0.002 1 141 55 54 TRP N N 120.030 0.011 1 142 55 54 TRP NE1 N 128.795 0.000 1 143 56 55 PHE H H 9.486 0.001 1 144 56 55 PHE CA C 55.690 0.000 1 145 56 55 PHE N N 117.506 0.011 1 146 57 56 PRO CA C 62.048 0.002 1 147 58 57 ALA H H 8.068 0.002 1 148 58 57 ALA CA C 54.701 0.005 1 149 58 57 ALA N N 126.367 0.026 1 150 59 58 ASN H H 8.308 0.005 1 151 59 58 ASN CA C 53.176 0.018 1 152 59 58 ASN N N 108.680 0.028 1 153 60 59 TYR H H 7.944 0.001 1 154 60 59 TYR CA C 57.401 0.028 1 155 60 59 TYR N N 120.076 0.008 1 156 61 60 ALA H H 8.063 0.000 1 157 61 60 ALA CA C 51.100 0.009 1 158 61 60 ALA N N 122.281 0.016 1 159 62 61 GLU H H 8.763 0.000 1 160 62 61 GLU CA C 53.544 0.006 1 161 62 61 GLU N N 116.488 0.013 1 162 63 62 LYS H H 8.674 0.001 1 163 63 62 LYS CA C 57.228 0.020 1 164 63 62 LYS N N 127.532 0.012 1 165 64 63 ILE H H 8.528 0.002 1 166 64 63 ILE CA C 59.205 0.000 1 167 64 63 ILE N N 127.927 0.005 1 stop_ save_