data_30188 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Benenodin-1-dC5, state 1 ; _BMRB_accession_number 30188 _BMRB_flat_file_name bmr30188.str _Entry_type original _Submission_date 2016-10-03 _Accession_date 2016-10-03 _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 Zong C. . . 2 Link J. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-12-12 update BMRB 'update entry citation' 2017-07-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 30188 'Benenodin-1-dC5, state 2' stop_ _Original_release_date 2016-11-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Lasso peptide benenodin-1 is a thermally actuated [1]rotaxane switch. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28696674 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zong Chuhan . . 2 Wu 'Michelle Jennifer' J. . 3 Qin Jason Z. . 4 Link 'A James' J. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 139 _Journal_issue 30 _Journal_ISSN 1520-5126 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10403 _Page_last 10409 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Benenodin-1 _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 entity_1 _Molecular_mass 2033.308 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; GVGFGRPDSILTQEQAKPM ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 GLY 4 PHE 5 GLY 6 ARG 7 PRO 8 ASP 9 SER 10 ILE 11 LEU 12 THR 13 GLN 14 GLU 15 GLN 16 ALA 17 LYS 18 PRO 19 MET 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 _Gene_mnemonic $entity_1 'Asticcacaulis benevestitus' 1121022 Bacteria . Asticcacaulis benevestitus ABENE_08090 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 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2.50 mg/mL NA Benenodin-1-dC5, state 1, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.50 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Gromacs _Version . loop_ _Vendor _Address _Electronic_address "Herman Berendsen's group" . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Mnova _Version 8.0 loop_ _Vendor _Address _Electronic_address 'Mestrelab Research' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _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_ ####################### # 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 6.5 . 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 'Deuterium Oxide' H 2 protons ppm 4.8 internal indirect . . . 6.5143996113 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' 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 GLY H H 7.82 0.03 1 2 1 1 GLY HA2 H 3.77 0.02 1 3 1 1 GLY HA3 H 3.64 0.02 1 4 2 2 VAL H H 8.81 0.03 1 5 2 2 VAL HA H 4.11 0.03 1 6 2 2 VAL HB H 1.74 0.04 1 7 2 2 VAL HG1 H 0.74 0.04 2 8 2 2 VAL HG2 H 0.74 0.04 2 9 3 3 GLY H H 8.28 0.03 1 10 3 3 GLY HA2 H 4.02 0.06 1 11 3 3 GLY HA3 H 3.34 0.03 1 12 4 4 PHE H H 8.21 0.02 1 13 4 4 PHE HA H 4.47 0.03 1 14 4 4 PHE HB2 H 2.84 0.04 1 15 4 4 PHE HB3 H 2.51 0.04 1 16 4 4 PHE HD1 H 6.94 0.02 3 17 4 4 PHE HD2 H 6.94 0.02 3 18 4 4 PHE HE1 H 7.12 0.02 3 19 4 4 PHE HE2 H 7.12 0.02 3 20 4 4 PHE HZ H 7.09 0.04 1 21 5 5 GLY H H 7.67 0.03 1 22 5 5 GLY HA2 H 4.42 0.02 1 23 5 5 GLY HA3 H 3.35 0.02 1 24 6 6 ARG H H 8.62 0.03 1 25 6 6 ARG HA H 4.79 0.03 1 26 6 6 ARG HB2 H 1.57 0.03 2 27 6 6 ARG HB3 H 1.57 0.03 2 28 6 6 ARG HG2 H 1.21 0.04 1 29 6 6 ARG HG3 H 1.19 0.03 1 30 6 6 ARG HD2 H 3.06 0.02 1 31 6 6 ARG HD3 H 2.91 0.03 1 32 6 6 ARG HE H 7.00 0.02 1 33 6 6 ARG HH11 H 6.76 0.01 2 34 6 6 ARG HH12 H 6.76 0.01 2 35 6 6 ARG HH21 H 6.71 0.01 2 36 6 6 ARG HH22 H 6.71 0.01 2 37 7 7 PRO HA H 4.39 0.02 1 38 7 7 PRO HB2 H 1.65 0.03 1 39 7 7 PRO HB3 H 2.33 0.02 1 40 7 7 PRO HG2 H 1.78 0.02 1 41 7 7 PRO HG3 H 1.93 0.03 1 42 7 7 PRO HD2 H 3.35 0.02 1 43 7 7 PRO HD3 H 3.63 0.02 1 44 8 8 ASP H H 7.84 0.02 1 45 8 8 ASP HA H 4.37 0.03 1 46 8 8 ASP HB2 H 3.08 0.05 1 47 8 8 ASP HB3 H 1.59 0.04 1 48 9 9 SER H H 8.91 0.02 1 49 9 9 SER HA H 3.92 0.04 1 50 9 9 SER HB2 H 3.67 0.04 1 51 9 9 SER HB3 H 3.67 0.04 1 52 10 10 ILE H H 7.40 0.03 1 53 10 10 ILE HA H 3.98 0.03 1 54 10 10 ILE HB H 1.37 0.05 1 55 10 10 ILE HG12 H 0.86 0.05 1 56 10 10 ILE HG13 H 1.27 0.04 1 57 10 10 ILE HG2 H 0.70 0.04 1 58 10 10 ILE HD1 H 0.62 0.04 1 59 11 11 LEU H H 8.18 0.03 1 60 11 11 LEU HA H 3.96 0.03 1 61 11 11 LEU HB2 H 1.58 0.04 2 62 11 11 LEU HB3 H 1.58 0.04 2 63 11 11 LEU HG H 1.43 0.05 1 64 11 11 LEU HD1 H 0.76 0.03 2 65 11 11 LEU HD2 H 0.76 0.03 2 66 12 12 THR H H 7.45 0.03 1 67 12 12 THR HA H 4.34 0.03 1 68 12 12 THR HB H 4.06 0.04 1 69 12 12 THR HG2 H 1.04 0.03 1 70 13 13 GLN H H 7.87 0.02 1 71 13 13 GLN HA H 4.50 0.03 1 72 13 13 GLN HB2 H 1.78 0.04 2 73 13 13 GLN HB3 H 1.78 0.04 2 74 13 13 GLN HG2 H 2.15 0.02 1 75 13 13 GLN HG3 H 2.15 0.03 1 76 13 13 GLN HE21 H 7.34 0.04 1 77 13 13 GLN HE22 H 6.71 0.03 1 78 14 14 GLU H H 8.72 0.02 1 79 14 14 GLU HA H 5.02 0.03 1 80 14 14 GLU HB2 H 1.85 0.04 2 81 14 14 GLU HB3 H 1.85 0.04 2 82 14 14 GLU HG2 H 2.40 0.04 1 83 14 14 GLU HG3 H 2.13 0.04 1 84 15 15 GLN H H 9.03 0.02 1 85 15 15 GLN HA H 3.81 0.03 1 86 15 15 GLN HB2 H 1.14 0.02 2 87 15 15 GLN HB3 H 1.14 0.02 2 88 15 15 GLN HG2 H 1.82 0.03 2 89 15 15 GLN HG3 H 1.68 0.03 2 90 15 15 GLN HE21 H 7.27 0.02 1 91 15 15 GLN HE22 H 6.76 0.04 1 92 16 16 ALA H H 7.71 0.04 1 93 16 16 ALA HA H 4.18 0.02 1 94 16 16 ALA HB H 1.28 0.03 1 95 17 17 LYS H H 8.08 0.03 1 96 17 17 LYS HA H 4.08 0.04 1 97 17 17 LYS HB2 H 1.53 0.02 1 98 17 17 LYS HB3 H 1.49 0.02 1 99 17 17 LYS HG2 H 1.31 0.03 1 100 17 17 LYS HG3 H 1.25 0.04 1 101 17 17 LYS HD2 H 1.66 0.02 2 102 17 17 LYS HD3 H 1.66 0.02 2 103 17 17 LYS HE2 H 2.83 0.04 2 104 17 17 LYS HE3 H 2.83 0.04 2 105 17 17 LYS HZ H 7.44 0.04 1 106 18 18 PRO HA H 4.21 0.04 1 107 18 18 PRO HB2 H 2.08 0.05 2 108 18 18 PRO HB3 H 2.08 0.05 2 109 18 18 PRO HG2 H 1.75 0.03 1 110 18 18 PRO HG3 H 1.85 0.03 1 111 18 18 PRO HD2 H 3.43 0.04 2 112 18 18 PRO HD3 H 3.43 0.04 2 113 19 19 MET H H 8.39 0.03 1 114 19 19 MET HA H 4.30 0.03 1 115 19 19 MET HB2 H 1.98 0.02 1 116 19 19 MET HB3 H 1.83 0.02 1 117 19 19 MET HG2 H 2.46 0.03 1 118 19 19 MET HG3 H 2.39 0.03 1 119 19 19 MET HE H 1.91 0.03 1 stop_ save_