data_30124 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Con-Vc11-22 ; _BMRB_accession_number 30124 _BMRB_flat_file_name bmr30124.str _Entry_type original _Submission_date 2016-06-22 _Accession_date 2016-06-22 _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 Chittoor B. . . 2 Krishnarjuna B. . . 3 MacRaild C. A. . 4 Robinson S. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 122 "13C chemical shifts" 73 "15N chemical shifts" 24 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-05-25 original BMRB . stop_ _Original_release_date 2016-11-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Single Disulfide-Directed beta-Hairpin Fold. Dynamics, Stability, and Engineering ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28437072 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chittoor Balasubramanyam . . 2 Krishnarjuna Bankala . . 3 Morales Rodrigo . . 4 MacRaild Christopher A. . 5 Sadek Maiada . . 6 Leung Eleanor . . 7 Robinson Samuel D. . 8 Pennington Michael W. . 9 Norton Raymond S. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 56 _Journal_issue 19 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2455 _Page_last 2466 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'O2_contryphan_Vc1 prepropeptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _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 'O2_contryphan_Vc1 prepropeptide' _Molecular_mass 2484.871 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; QWCQPGYAYNPVLGICTITL SR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLN 2 2 TRP 3 3 CYS 4 4 GLN 5 5 PRO 6 6 GLY 7 7 TYR 8 8 ALA 9 9 TYR 10 10 ASN 11 11 PRO 12 12 VAL 13 13 LEU 14 14 GLY 15 15 ILE 16 16 CYS 17 17 THR 18 18 ILE 19 19 THR 20 20 LEU 21 21 SER 22 22 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Queen Victoria cone' 319920 Eukaryota Metazoa Conus victoriae 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 $entity_1 'recombinant technology' . Escherichia coli BL21 pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '500 uM Con-Vc1R, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 uM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version 2.1.5 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 . mM pH 4.0 . pH pressure 1 . atm temperature 293 . 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 dioxane C 13 protons ppm 3.75 external indirect . . . 0.25144953 dioxane H 1 protons ppm 3.75 internal direct . . . 1 dioxane N 15 protons ppm 3.75 external 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_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D DQF-COSY' 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 entity_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 1 1 GLN HA H 3.801 0.000 . 2 1 1 GLN HB2 H 1.646 0.001 . 3 1 1 GLN HB3 H 1.535 0.000 . 4 1 1 GLN HG3 H 2.067 0.000 . 5 1 1 GLN HE21 H 6.910 0.000 . 6 1 1 GLN HE22 H 7.390 0.000 . 7 1 1 GLN CB C 27.114 0.001 . 8 1 1 GLN NE2 N 112.337 0.002 . 9 2 2 TRP H H 8.748 0.001 . 10 2 2 TRP HA H 4.497 0.005 . 11 2 2 TRP HB3 H 3.168 0.002 . 12 2 2 TRP HD1 H 7.233 0.000 . 13 2 2 TRP HE1 H 10.005 0.002 . 14 2 2 TRP HE3 H 7.434 0.005 . 15 2 2 TRP HZ2 H 7.444 0.001 . 16 2 2 TRP HZ3 H 7.045 0.004 . 17 2 2 TRP HH2 H 7.196 0.000 . 18 2 2 TRP CA C 58.421 0.000 . 19 2 2 TRP CB C 30.002 0.000 . 20 2 2 TRP CD1 C 127.396 0.000 . 21 2 2 TRP CE3 C 120.598 0.000 . 22 2 2 TRP CZ2 C 114.388 0.000 . 23 2 2 TRP CZ3 C 121.695 0.000 . 24 2 2 TRP N N 126.011 0.000 . 25 2 2 TRP NE1 N 129.476 0.000 . 26 3 3 CYS H H 7.797 0.003 . 27 3 3 CYS HA H 4.693 0.005 . 28 3 3 CYS HB2 H 2.922 0.002 . 29 3 3 CYS HB3 H 2.389 0.002 . 30 3 3 CYS CA C 51.873 0.000 . 31 3 3 CYS CB C 42.124 0.003 . 32 3 3 CYS N N 121.322 0.000 . 33 4 4 GLN H H 8.650 0.000 . 34 4 4 GLN HA H 4.036 0.007 . 35 4 4 GLN HB2 H 1.955 0.000 . 36 4 4 GLN HB3 H 1.765 0.000 . 37 4 4 GLN HG2 H 2.175 0.004 . 38 4 4 GLN HG3 H 2.052 0.000 . 39 4 4 GLN HE21 H 6.725 0.002 . 40 4 4 GLN HE22 H 7.117 0.001 . 41 4 4 GLN CA C 54.532 0.000 . 42 4 4 GLN CB C 27.155 0.013 . 43 4 4 GLN CG C 33.471 0.003 . 44 4 4 GLN N N 121.392 0.000 . 45 4 4 GLN NE2 N 112.132 0.001 . 46 5 5 PRO HA H 4.372 0.000 . 47 5 5 PRO HB2 H 1.907 0.001 . 48 5 5 PRO HB3 H 2.372 0.001 . 49 5 5 PRO HG2 H 2.219 0.002 . 50 5 5 PRO HG3 H 2.078 0.001 . 51 5 5 PRO HD2 H 3.688 0.001 . 52 5 5 PRO HD3 H 3.825 0.003 . 53 5 5 PRO CA C 64.574 0.000 . 54 5 5 PRO CB C 31.746 0.001 . 55 5 5 PRO CG C 28.163 0.019 . 56 5 5 PRO CD C 50.376 0.005 . 57 6 6 GLY H H 8.895 0.002 . 58 6 6 GLY HA2 H 4.342 0.017 . 59 6 6 GLY HA3 H 3.618 0.002 . 60 6 6 GLY CA C 45.085 0.001 . 61 6 6 GLY N N 112.309 0.000 . 62 7 7 TYR H H 8.311 0.000 . 63 7 7 TYR HA H 5.050 0.002 . 64 7 7 TYR HB2 H 2.386 0.002 . 65 7 7 TYR HB3 H 3.345 0.001 . 66 7 7 TYR HD1 H 6.698 0.004 . 67 7 7 TYR HD2 H 6.698 0.004 . 68 7 7 TYR HE1 H 6.723 0.001 . 69 7 7 TYR HE2 H 6.723 0.001 . 70 7 7 TYR CA C 56.451 0.000 . 71 7 7 TYR CB C 41.574 0.002 . 72 7 7 TYR CD1 C 132.644 0.002 . 73 7 7 TYR CD2 C 132.644 0.002 . 74 7 7 TYR CE1 C 118.030 0.000 . 75 7 7 TYR CE2 C 118.030 0.000 . 76 7 7 TYR N N 120.086 0.000 . 77 8 8 ALA H H 9.258 0.002 . 78 8 8 ALA HA H 4.647 0.001 . 79 8 8 ALA HB H 1.346 0.001 . 80 8 8 ALA CA C 51.089 0.000 . 81 8 8 ALA CB C 22.318 0.000 . 82 8 8 ALA N N 121.341 0.000 . 83 9 9 TYR H H 9.080 0.000 . 84 9 9 TYR HA H 4.310 0.002 . 85 9 9 TYR HB2 H 3.021 0.000 . 86 9 9 TYR HB3 H 2.804 0.001 . 87 9 9 TYR HD1 H 6.832 0.068 . 88 9 9 TYR HD2 H 6.832 0.068 . 89 9 9 TYR HE1 H 6.595 0.076 . 90 9 9 TYR HE2 H 6.595 0.076 . 91 9 9 TYR CA C 59.700 0.000 . 92 9 9 TYR CB C 39.112 0.012 . 93 9 9 TYR CD1 C 132.783 0.001 . 94 9 9 TYR CD2 C 132.783 0.001 . 95 9 9 TYR CE1 C 117.990 0.000 . 96 9 9 TYR CE2 C 117.990 0.000 . 97 9 9 TYR N N 124.588 0.000 . 98 10 10 ASN H H 8.169 0.002 . 99 10 10 ASN HA H 5.072 0.000 . 100 10 10 ASN HB2 H 2.803 0.001 . 101 10 10 ASN HB3 H 3.000 0.001 . 102 10 10 ASN HD21 H 7.763 0.001 . 103 10 10 ASN HD22 H 7.354 0.001 . 104 10 10 ASN CA C 49.279 0.000 . 105 10 10 ASN CB C 39.478 0.001 . 106 10 10 ASN N N 128.531 0.000 . 107 10 10 ASN ND2 N 115.012 0.003 . 108 11 11 PRO HA H 4.031 0.001 . 109 11 11 PRO HB3 H 2.411 0.000 . 110 11 11 PRO HG2 H 2.051 0.001 . 111 11 11 PRO HG3 H 2.111 0.000 . 112 11 11 PRO HD3 H 3.902 0.001 . 113 11 11 PRO CA C 64.047 0.000 . 114 11 11 PRO CB C 32.322 0.000 . 115 11 11 PRO CG C 27.033 0.000 . 116 11 11 PRO CD C 51.087 0.000 . 117 12 12 VAL H H 7.569 0.001 . 118 12 12 VAL HA H 3.749 0.002 . 119 12 12 VAL HB H 2.109 0.004 . 120 12 12 VAL HG1 H 0.903 0.002 . 121 12 12 VAL HG2 H 0.998 0.002 . 122 12 12 VAL CA C 65.364 0.000 . 123 12 12 VAL CB C 32.073 0.000 . 124 12 12 VAL CG1 C 21.042 0.000 . 125 12 12 VAL CG2 C 22.286 0.000 . 126 12 12 VAL N N 119.476 0.000 . 127 13 13 LEU H H 6.947 0.000 . 128 13 13 LEU HA H 4.282 0.002 . 129 13 13 LEU HB3 H 1.291 0.001 . 130 13 13 LEU HG H 1.525 0.001 . 131 13 13 LEU HD1 H 0.824 0.002 . 132 13 13 LEU HD2 H 0.857 0.001 . 133 13 13 LEU CA C 54.810 0.000 . 134 13 13 LEU CB C 44.174 0.000 . 135 13 13 LEU CG C 26.983 0.000 . 136 13 13 LEU CD1 C 23.391 0.000 . 137 13 13 LEU CD2 C 25.585 0.000 . 138 13 13 LEU N N 116.737 0.000 . 139 14 14 GLY H H 8.397 0.001 . 140 14 14 GLY HA2 H 3.968 0.006 . 141 14 14 GLY HA3 H 3.728 0.002 . 142 14 14 GLY CA C 46.282 0.000 . 143 14 14 GLY N N 108.542 0.000 . 144 15 15 ILE H H 6.770 0.003 . 145 15 15 ILE HA H 4.849 0.002 . 146 15 15 ILE HB H 1.913 0.000 . 147 15 15 ILE HG13 H 1.172 0.002 . 148 15 15 ILE HG2 H 0.892 0.003 . 149 15 15 ILE HD1 H 0.827 0.001 . 150 15 15 ILE CB C 43.659 0.003 . 151 15 15 ILE CG1 C 25.520 0.000 . 152 15 15 ILE CG2 C 18.105 0.000 . 153 15 15 ILE CD1 C 13.569 0.000 . 154 15 15 ILE N N 109.856 0.000 . 155 16 16 CYS H H 8.860 0.001 . 156 16 16 CYS HA H 5.152 0.000 . 157 16 16 CYS HB2 H 2.776 0.001 . 158 16 16 CYS HB3 H 3.105 0.003 . 159 16 16 CYS CA C 56.217 0.000 . 160 16 16 CYS CB C 42.948 0.000 . 161 16 16 CYS N N 120.835 0.000 . 162 17 17 THR H H 9.354 0.002 . 163 17 17 THR HA H 4.850 0.001 . 164 17 17 THR HB H 4.278 0.008 . 165 17 17 THR HG2 H 1.197 0.001 . 166 17 17 THR CB C 71.622 0.000 . 167 17 17 THR CG2 C 21.549 0.000 . 168 17 17 THR N N 116.606 0.000 . 169 18 18 ILE H H 8.415 0.001 . 170 18 18 ILE HA H 3.426 0.001 . 171 18 18 ILE HB H 1.298 0.001 . 172 18 18 ILE HG12 H 0.787 0.002 . 173 18 18 ILE HG13 H 1.060 0.001 . 174 18 18 ILE HG2 H 0.685 0.001 . 175 18 18 ILE HD1 H 0.667 0.000 . 176 18 18 ILE CA C 62.201 0.000 . 177 18 18 ILE CB C 38.962 0.000 . 178 18 18 ILE CG1 C 28.870 0.005 . 179 18 18 ILE CG2 C 16.593 0.000 . 180 18 18 ILE CD1 C 13.562 0.000 . 181 18 18 ILE N N 124.518 0.000 . 182 19 19 THR H H 8.184 0.000 . 183 19 19 THR HA H 4.288 0.001 . 184 19 19 THR HB H 3.954 0.002 . 185 19 19 THR HG2 H 1.066 0.002 . 186 19 19 THR CA C 61.708 0.000 . 187 19 19 THR CB C 69.575 0.000 . 188 19 19 THR CG2 C 21.745 0.000 . 189 19 19 THR N N 121.305 0.000 . 190 20 20 LEU H H 8.306 0.001 . 191 20 20 LEU HA H 4.384 0.001 . 192 20 20 LEU HB3 H 1.594 0.000 . 193 20 20 LEU HG H 1.579 0.004 . 194 20 20 LEU HD1 H 0.897 0.002 . 195 20 20 LEU HD2 H 0.833 0.001 . 196 20 20 LEU CA C 54.865 0.000 . 197 20 20 LEU CB C 42.661 0.028 . 198 20 20 LEU CG C 26.994 0.000 . 199 20 20 LEU CD1 C 24.972 0.000 . 200 20 20 LEU CD2 C 25.576 0.000 . 201 20 20 LEU N N 126.215 0.000 . 202 21 21 SER H H 8.325 0.000 . 203 21 21 SER HA H 4.414 0.001 . 204 21 21 SER HB3 H 3.826 0.001 . 205 21 21 SER CA C 58.270 0.000 . 206 21 21 SER CB C 63.848 0.000 . 207 21 21 SER N N 117.827 0.000 . 208 22 22 ARG H H 8.064 0.005 . 209 22 22 ARG HA H 4.193 0.013 . 210 22 22 ARG HB2 H 1.702 0.000 . 211 22 22 ARG HB3 H 1.854 0.000 . 212 22 22 ARG HG3 H 1.581 0.000 . 213 22 22 ARG HD3 H 3.182 0.000 . 214 22 22 ARG HE H 7.184 0.000 . 215 22 22 ARG CA C 57.439 0.000 . 216 22 22 ARG CB C 31.535 0.000 . 217 22 22 ARG CG C 27.501 0.000 . 218 22 22 ARG N N 127.578 0.000 . 219 22 22 ARG NE N 85.138 0.000 . stop_ save_