data_19697 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Tv1 ; _BMRB_accession_number 19697 _BMRB_flat_file_name bmr19697.str _Entry_type original _Submission_date 2013-12-20 _Accession_date 2013-12-20 _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 Bhuiyan Mohammed H. . 2 Anand Prachi . . 3 Grigoryan Alexandre . . 4 Holford Mand . . 5 Poget Sebastien F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 97 "13C chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-15 original author . stop_ _Original_release_date 2014-05-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Sample Limited Characterization of a Novel Disulfide-Rich Venom Peptide Toxin from Terebrid Marine Snail Terebra variegata.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24713808 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Anand Prachi . . 2 Grigoryan Alexandre . . 3 Bhuiyan Mohammed H. . 4 Ueberheide Beatrix . . 5 Russell Victoria . . 6 Quinonez Jose . . 7 Moy Patrick . . 8 Chait Brian T. . 9 Poget Sebastien F. . 10 Holford Mande . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 9 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e94122 _Page_last e94122 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'novel venom peptide toxin from sample limited terebrid marine snail' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Tv1 $Tv1 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_Tv1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Tv1 _Molecular_mass 2318.668 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; TRICCGCYWNGSKDVCSQSC C ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 THR 2 2 ARG 3 3 ILE 4 4 CYS 5 5 CYS 6 6 GLY 7 7 CYS 8 8 TYR 9 9 TRP 10 10 ASN 11 11 GLY 12 12 SER 13 13 LYS 14 14 ASP 15 15 VAL 16 16 CYS 17 17 SER 18 18 GLN 19 19 SER 20 20 CYS 21 21 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-21 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 PDB 2MIX "Structure Of A Novel Venom Peptide Toxin From Sample Limited Terebrid Marine Snail" 100.00 21 100.00 100.00 6.93e-05 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Tv1 gastropods 1167544 Eukaryota Metazoa Terebra variegata stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Tv1 'chemical synthesis' . na na . na na stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_h2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tv1 260 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_d2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tv1 260 uM 'natural abundance' D2O 100 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model 'Uniform NMR System' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $d2o save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $d2o save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $d2o save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $h2o save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $h2o 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' 1 . mM pH 6.0 . pH pressure 1 . atm temperature 278 . 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 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Analysis stop_ loop_ _Experiment_label '2D 1H-13C HSQC aliphatic' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $d2o $h2o stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Tv1 _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 THR HA H 4.073 0.006 1 2 1 1 THR HB H 3.626 0.006 1 3 1 1 THR HG2 H 1.259 0.011 1 4 1 1 THR CA C 70.180 0.000 1 5 1 1 THR CB C 65.056 0.000 1 6 1 1 THR CG2 C 21.401 0.000 1 7 2 2 ARG H H 7.138 0.004 1 8 2 2 ARG HA H 4.442 0.006 1 9 2 2 ARG HB2 H 1.671 0.000 2 10 2 2 ARG HB3 H 1.855 0.013 2 11 2 2 ARG HG2 H 1.594 0.010 2 12 2 2 ARG HG3 H 1.672 0.010 2 13 2 2 ARG HD3 H 3.195 0.006 1 14 2 2 ARG CA C 55.494 0.000 1 15 2 2 ARG CB C 31.602 0.008 1 16 2 2 ARG CG C 26.811 0.036 1 17 2 2 ARG CD C 43.421 0.000 1 18 3 3 ILE H H 8.528 0.003 1 19 3 3 ILE HA H 3.940 0.019 1 20 3 3 ILE HB H 1.884 0.008 1 21 3 3 ILE HG12 H 1.318 0.009 2 22 3 3 ILE HG13 H 1.086 0.008 2 23 3 3 ILE HG2 H 0.715 0.014 1 24 3 3 ILE HD1 H 0.773 0.011 1 25 3 3 ILE CA C 62.620 0.000 1 26 3 3 ILE CB C 37.664 0.000 1 27 3 3 ILE CG1 C 27.114 0.006 1 28 3 3 ILE CG2 C 13.108 0.000 1 29 3 3 ILE CD1 C 17.402 0.000 1 30 4 4 CYS H H 7.479 0.005 1 31 4 4 CYS HA H 4.873 0.008 1 32 4 4 CYS HB2 H 3.752 0.010 2 33 4 4 CYS HB3 H 2.747 0.007 2 34 4 4 CYS CA C 53.889 0.000 1 35 4 4 CYS CB C 39.656 0.007 1 36 5 5 CYS H H 8.911 0.005 1 37 5 5 CYS HA H 5.448 0.007 1 38 5 5 CYS HB2 H 2.579 0.014 2 39 5 5 CYS HB3 H 4.297 0.009 2 40 5 5 CYS CA C 55.112 0.000 1 41 5 5 CYS CB C 48.601 0.005 1 42 6 6 GLY H H 8.775 0.004 1 43 6 6 GLY HA2 H 4.501 0.013 2 44 6 6 GLY HA3 H 4.097 0.014 2 45 6 6 GLY CA C 44.988 0.057 1 46 7 7 CYS H H 8.549 0.005 1 47 7 7 CYS HA H 5.886 0.008 1 48 7 7 CYS HB2 H 2.692 0.010 2 49 7 7 CYS HB3 H 3.040 0.008 2 50 7 7 CYS CA C 55.230 0.000 1 51 7 7 CYS CB C 49.511 0.028 1 52 8 8 TYR H H 8.822 0.004 1 53 8 8 TYR HA H 4.969 0.001 1 54 8 8 TYR HB3 H 3.039 0.008 1 55 8 8 TYR HD1 H 7.014 0.009 3 56 8 8 TYR HD2 H 7.014 0.009 3 57 8 8 TYR HE1 H 6.738 0.009 3 58 8 8 TYR HE2 H 6.738 0.009 3 59 8 8 TYR CB C 41.282 0.000 1 60 9 9 TRP H H 8.925 0.007 1 61 9 9 TRP HA H 5.200 0.008 1 62 9 9 TRP HB2 H 3.248 0.004 2 63 9 9 TRP HB3 H 3.330 0.016 2 64 9 9 TRP HD1 H 7.220 0.005 1 65 9 9 TRP HE1 H 10.264 0.007 1 66 9 9 TRP HE3 H 7.687 0.025 1 67 9 9 TRP HZ2 H 7.269 0.005 1 68 9 9 TRP HZ3 H 6.961 0.007 1 69 9 9 TRP HH2 H 7.045 0.007 1 70 9 9 TRP CA C 54.381 0.000 1 71 9 9 TRP CB C 30.503 0.068 1 72 10 10 ASN H H 7.907 0.005 1 73 10 10 ASN HA H 5.213 0.005 1 74 10 10 ASN HB2 H 2.894 0.013 2 75 10 10 ASN HB3 H 2.463 0.012 2 76 10 10 ASN CB C 39.186 0.088 1 77 11 11 GLY H H 5.471 0.006 1 78 11 11 GLY HA2 H 3.509 0.007 2 79 11 11 GLY HA3 H 4.514 0.010 2 80 11 11 GLY CA C 45.105 0.002 1 81 12 12 SER H H 7.867 0.004 1 82 12 12 SER HA H 4.331 0.006 1 83 12 12 SER HB3 H 3.621 0.006 1 84 12 12 SER CA C 59.238 0.000 1 85 12 12 SER CB C 61.767 0.000 1 86 13 13 LYS H H 7.592 0.017 1 87 13 13 LYS HA H 4.342 0.006 1 88 13 13 LYS HB2 H 1.707 0.007 2 89 13 13 LYS HB3 H 1.566 0.012 2 90 13 13 LYS HG2 H 1.175 0.000 2 91 13 13 LYS HG3 H 0.896 0.008 2 92 13 13 LYS HD3 H 1.181 0.008 1 93 13 13 LYS HE3 H 2.863 0.005 1 94 13 13 LYS CA C 55.276 0.000 1 95 13 13 LYS CB C 34.883 0.071 1 96 13 13 LYS CG C 22.887 0.004 1 97 13 13 LYS CE C 41.565 0.000 1 98 14 14 ASP H H 8.560 0.005 1 99 14 14 ASP HA H 5.198 0.013 1 100 14 14 ASP HB2 H 2.401 0.008 2 101 14 14 ASP HB3 H 2.545 0.006 2 102 14 14 ASP CB C 41.668 0.041 1 103 15 15 VAL H H 9.221 0.006 1 104 15 15 VAL HA H 4.056 0.009 1 105 15 15 VAL HB H 1.443 0.014 1 106 15 15 VAL HG1 H 0.856 0.009 2 107 15 15 VAL HG2 H 0.682 0.012 2 108 15 15 VAL CA C 61.862 0.000 1 109 15 15 VAL CB C 32.589 0.000 1 110 15 15 VAL CG1 C 21.065 0.000 2 111 15 15 VAL CG2 C 21.079 0.000 2 112 16 16 CYS H H 9.018 0.005 1 113 16 16 CYS HA H 5.731 0.008 1 114 16 16 CYS HB3 H 2.968 0.007 1 115 16 16 CYS CA C 55.222 0.000 1 116 16 16 CYS CB C 47.318 0.000 1 117 17 17 SER H H 8.890 0.005 1 118 17 17 SER HA H 4.697 0.007 1 119 17 17 SER HB2 H 3.857 0.008 2 120 17 17 SER HB3 H 3.953 0.007 2 121 17 17 SER CA C 56.982 0.000 1 122 17 17 SER CB C 65.236 0.024 1 123 18 18 GLN H H 9.032 0.007 1 124 18 18 GLN HA H 5.615 0.010 1 125 18 18 GLN HB2 H 2.401 0.000 2 126 18 18 GLN HB3 H 1.960 0.006 2 127 18 18 GLN HG2 H 2.395 0.008 2 128 18 18 GLN HG3 H 2.314 0.007 2 129 18 18 GLN CA C 55.183 0.000 1 130 18 18 GLN CB C 29.848 0.033 1 131 18 18 GLN CG C 33.793 0.004 1 132 19 19 SER H H 8.519 0.006 1 133 19 19 SER HA H 4.358 0.007 1 134 19 19 SER HB2 H 4.136 0.006 2 135 19 19 SER HB3 H 3.998 0.009 2 136 19 19 SER CA C 61.521 0.000 1 137 19 19 SER CB C 63.399 0.044 1 138 20 20 CYS H H 7.557 0.008 1 139 20 20 CYS HA H 4.521 0.010 1 140 20 20 CYS HB2 H 2.859 0.011 2 141 20 20 CYS HB3 H 3.339 0.007 2 142 20 20 CYS CA C 55.452 0.000 1 143 20 20 CYS CB C 39.659 0.031 1 stop_ save_