data_50199 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N Resonance Assignments of VAMP2(1-96) in HEK-293T Cells ; _BMRB_accession_number 50199 _BMRB_flat_file_name bmr50199.str _Entry_type original _Submission_date 2020-02-18 _Accession_date 2020-02-18 _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 Wang Chuchu . . 2 Tu Jia . . 3 Zhang Shengnan . . 4 Li Dan . . 5 Liu Cong . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 69 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-07-13 update BMRB 'update entry citation' 2020-02-19 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 4272 'VAMP2(1-96) in solution' 50198 'VAMP2(1-96) in SH-SY5Y Cells' stop_ _Original_release_date 2020-02-18 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Different regions of synaptic vesicle membrane regulate VAMP2 conformation for the SNARE assembly ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32210233 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Chuchu . . 2 Tu Jia . . 3 Zhang Shengnan . . 4 Cai Bin . . 5 Liu Zhenying . . 6 Hou Shouqiao . . 7 Zhong Qinglu . . 8 Hu Xiao . . 9 Liu Wenbin . . 10 Li Guohui . . 11 Liu Zhijun . . 12 He Lin . . 13 Diao Jiajie . . 14 Zhu Zheng-Jiang . . 15 Li Dan . . 16 Liu Cong . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 11 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1531 _Page_last 1531 _Year 2020 _Details . loop_ _Keyword 'In-cell NMR, SNARE, Lipidomics, Lipid Raft' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'VAMP2(1-96) in HEK-293T Cells' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'VAMP2(1-96) in HEK-293T Cells' $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; MSATAATVPPAAPAGEGGPP APPPNLTSNRRLQQTQAQVD EVVDIMRVNVDKVLERDQKL SELDDRADALQAGASQFETS AAKLKRKYWWKNLKMM ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ALA 4 THR 5 ALA 6 ALA 7 THR 8 VAL 9 PRO 10 PRO 11 ALA 12 ALA 13 PRO 14 ALA 15 GLY 16 GLU 17 GLY 18 GLY 19 PRO 20 PRO 21 ALA 22 PRO 23 PRO 24 PRO 25 ASN 26 LEU 27 THR 28 SER 29 ASN 30 ARG 31 ARG 32 LEU 33 GLN 34 GLN 35 THR 36 GLN 37 ALA 38 GLN 39 VAL 40 ASP 41 GLU 42 VAL 43 VAL 44 ASP 45 ILE 46 MET 47 ARG 48 VAL 49 ASN 50 VAL 51 ASP 52 LYS 53 VAL 54 LEU 55 GLU 56 ARG 57 ASP 58 GLN 59 LYS 60 LEU 61 SER 62 GLU 63 LEU 64 ASP 65 ASP 66 ARG 67 ALA 68 ASP 69 ALA 70 LEU 71 GLN 72 ALA 73 GLY 74 ALA 75 SER 76 GLN 77 PHE 78 GLU 79 THR 80 SER 81 ALA 82 ALA 83 LYS 84 LEU 85 LYS 86 ARG 87 LYS 88 TYR 89 TRP 90 TRP 91 LYS 92 ASN 93 LEU 94 LYS 95 MET 96 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Rat 10116 Eukaryota Metazoa Rattus norvegicus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pDC191 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.08 mM '[U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version 8.9 loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Task 'chemical shift assignment' 'chemical shift calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.158 . M pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 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_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'VAMP2(1-96) in HEK-293T Cells' _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 1 MET H H 8.356 . . 2 1 1 MET N N 121.699 . . 3 2 2 SER H H 8.352 . . 4 2 2 SER N N 117.367 . . 5 3 3 ALA H H 8.431 . . 6 3 3 ALA N N 126.314 . . 7 4 4 THR H H 8.081 . . 8 4 4 THR N N 113.026 . . 9 5 5 ALA H H 8.208 . . 10 5 5 ALA N N 126.552 . . 11 6 6 ALA H H 8.238 . . 12 6 6 ALA N N 123.307 . . 13 7 7 THR H H 8.114 . . 14 7 7 THR N N 114.014 . . 15 8 8 VAL H H 8.148 . . 16 8 8 VAL N N 124.416 . . 17 11 11 ALA H H 8.282 . . 18 11 11 ALA N N 124.408 . . 19 12 12 ALA H H 8.255 . . 20 12 12 ALA N N 124.809 . . 21 14 14 ALA H H 8.442 . . 22 14 14 ALA N N 124.649 . . 23 15 15 GLY H H 8.346 . . 24 15 15 GLY N N 108.311 . . 25 16 16 GLU H H 8.312 . . 26 16 16 GLU N N 120.603 . . 27 17 17 GLY H H 8.511 . . 28 17 17 GLY N N 110.091 . . 29 18 18 GLY H H 8.089 . . 30 18 18 GLY N N 108.955 . . 31 21 21 ALA H H 8.331 . . 32 21 21 ALA N N 125.588 . . 33 25 25 ASN H H 8.448 . . 34 25 25 ASN N N 118.036 . . 35 26 26 LEU H H 8.250 . . 36 26 26 LEU N N 122.902 . . 37 27 27 THR H H 8.127 . . 38 27 27 THR N N 113.796 . . 39 28 28 SER H H 8.233 . . 40 28 28 SER N N 117.526 . . 41 29 29 ASN H H 8.401 . . 42 29 29 ASN N N 120.821 . . 43 30 30 ARG H H 8.220 . . 44 30 30 ARG N N 121.319 . . 45 31 31 ARG H H 8.289 . . 46 31 31 ARG N N 121.630 . . 47 32 32 LEU H H 8.197 . . 48 32 32 LEU N N 122.766 . . 49 33 33 GLN H H 8.278 . . 50 33 33 GLN N N 120.683 . . 51 34 34 GLN H H 8.392 . . 52 34 34 GLN N N 121.455 . . 53 35 35 THR H H 8.210 . . 54 35 35 THR N N 115.275 . . 55 36 36 GLN H H 8.394 . . 56 36 36 GLN N N 122.554 . . 57 37 37 ALA H H 8.310 . . 58 37 37 ALA N N 125.109 . . 59 38 38 GLN H H 8.323 . . 60 38 38 GLN N N 119.959 . . 61 39 39 VAL H H 8.176 . . 62 39 39 VAL N N 121.299 . . 63 40 40 ASP H H 8.363 . . 64 40 40 ASP N N 123.572 . . 65 41 41 GLU H H 8.227 . . 66 41 41 GLU N N 121.150 . . 67 42 42 VAL H H 8.213 . . 68 42 42 VAL N N 122.065 . . 69 43 43 VAL H H 8.170 . . 70 43 43 VAL N N 124.180 . . 71 44 44 ASP H H 8.329 . . 72 44 44 ASP N N 124.373 . . 73 45 45 ILE H H 8.090 . . 74 45 45 ILE N N 121.335 . . 75 46 46 MET H H 8.368 . . 76 46 46 MET N N 122.504 . . 77 47 47 ARG H H 8.085 . . 78 47 47 ARG N N 121.825 . . 79 48 48 VAL H H 8.029 . . 80 48 48 VAL N N 120.431 . . 81 49 49 ASN H H 8.512 . . 82 49 49 ASN N N 122.418 . . 83 50 50 VAL H H 8.077 . . 84 50 50 VAL N N 120.286 . . 85 51 51 ASP H H 8.321 . . 86 51 51 ASP N N 123.035 . . 87 52 52 LYS H H 8.094 . . 88 52 52 LYS N N 121.529 . . 89 53 53 VAL H H 8.058 . . 90 53 53 VAL N N 121.687 . . 91 54 54 LEU H H 8.250 . . 92 54 54 LEU N N 125.248 . . 93 55 55 GLU H H 8.311 . . 94 55 55 GLU N N 121.634 . . 95 56 56 ARG H H 8.250 . . 96 56 56 ARG N N 121.547 . . 97 57 57 ASP H H 8.331 . . 98 57 57 ASP N N 120.817 . . 99 58 58 GLN H H 8.262 . . 100 58 58 GLN N N 121.191 . . 101 59 59 LYS H H 8.333 . . 102 59 59 LYS N N 121.748 . . 103 60 60 LEU H H 8.206 . . 104 60 60 LEU N N 122.761 . . 105 61 61 SER H H 8.241 . . 106 61 61 SER N N 115.903 . . 107 62 62 GLU H H 8.368 . . 108 62 62 GLU N N 122.454 . . 109 63 63 LEU H H 8.060 . . 110 63 63 LEU N N 121.436 . . 111 64 64 ASP H H 8.147 . . 112 64 64 ASP N N 120.980 . . 113 65 65 ASP H H 8.266 . . 114 65 65 ASP N N 121.337 . . 115 66 66 ARG H H 8.188 . . 116 66 66 ARG N N 120.705 . . 117 67 67 ALA H H 8.230 . . 118 67 67 ALA N N 124.223 . . 119 68 68 ASP H H 8.249 . . 120 68 68 ASP N N 118.823 . . 121 69 69 ALA H H 8.066 . . 122 69 69 ALA N N 123.610 . . 123 70 70 LEU H H 8.079 . . 124 70 70 LEU N N 120.058 . . 125 71 71 GLN H H 8.110 . . 126 71 71 GLN N N 120.134 . . 127 72 72 ALA H H 8.236 . . 128 72 72 ALA N N 124.740 . . 129 73 73 GLY H H 8.301 . . 130 73 73 GLY N N 108.204 . . 131 74 74 ALA H H 8.066 . . 132 74 74 ALA N N 123.617 . . 133 75 75 SER H H 8.343 . . 134 75 75 SER N N 114.944 . . 135 76 76 GLN H H 8.335 . . 136 76 76 GLN N N 121.967 . . 137 77 77 PHE H H 8.100 . . 138 77 77 PHE N N 119.970 . . stop_ save_