data_19154 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sungsanpin ; _BMRB_accession_number 19154 _BMRB_flat_file_name bmr19154.str _Entry_type original _Submission_date 2013-04-10 _Accession_date 2013-04-10 _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 Um Soohyun . . 2 Kim Young-Joo . . 3 Kim Seong-Hwan . . 4 Kwon 'Hak Cheol' . . 5 Park Sunghyouk . . 6 Shin Jongheon . . 7 Oh Dong-Chan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 91 "13C chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-05-13 update BMRB 'update entry citation' 2013-05-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Sungsanpin, a lasso Peptide from a deep-sea streptomycete.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23662937 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Um Soohyun . . 2 Kim Young-Joo . . 3 Kwon Hyuknam . . 4 Wen He . . 5 Kim Seong-Hwan . . 6 Kwon 'Hak Cheol' . . 7 Park Sunghyouk . . 8 Shin Jongheon . . 9 Oh Dong-Chan . . stop_ _Journal_abbreviation 'J. Nat. Prod.' _Journal_name_full 'Journal of natural products' _Journal_volume 76 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 873 _Page_last 879 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Sungsanpin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Sungsanpin $Sungsanpin 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_Sungsanpin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sungsanpin _Molecular_mass 1591 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence GFGSKPIDSFGLSWL loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PHE 3 3 GLY 4 4 SER 5 5 LYS 6 6 PRO 7 7 ILE 8 8 ASP 9 9 SER 10 10 PHE 11 11 GLY 12 12 LEU 13 13 SER 14 14 TRP 15 15 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 GB 'BankIt1619805 Seq1 KC871171' Sungsanpin . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Sungsanpin Streptomyces 742659 Bacteria . Streptomyces . 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 $Sungsanpin 'purified from the natural source' . Streptomyces "sp. I08A-00426" . . 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 $Sungsanpin 18.2 mg 'natural abundance' pyridine-d5 . mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model ARX _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.25 . pH pressure 1 . atm temperature 273 . 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_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Sungsanpin _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 8.4100 . 1 2 1 1 GLY HA2 H 5.1000 . 2 3 1 1 GLY HA3 H 3.8000 . 2 4 1 1 GLY C C 171.6000 . 1 5 1 1 GLY CA C 45.2000 . 1 6 2 2 PHE H H 11.0100 . 1 7 2 2 PHE HA H 4.1500 . 1 8 2 2 PHE HB2 H 3.9200 . 2 9 2 2 PHE HB3 H 3.9200 . 2 10 2 2 PHE HD1 H 7.2300 . 3 11 2 2 PHE HD2 H 7.2300 . 3 12 2 2 PHE HE1 H 7.2500 . 3 13 2 2 PHE HE2 H 7.2500 . 3 14 2 2 PHE HZ H 7.1900 . 1 15 2 2 PHE C C 171.5000 . 1 16 2 2 PHE CA C 58.6000 . 1 17 2 2 PHE CB C 35.0000 . 1 18 2 2 PHE CG C 141.3000 . 1 19 2 2 PHE CD1 C 130.2000 . 3 20 2 2 PHE CD2 C 130.6000 . 3 21 2 2 PHE CE1 C 129.1000 . 3 22 2 2 PHE CE2 C 129.1000 . 3 23 2 2 PHE CZ C 126.9000 . 1 24 3 3 GLY H H 8.3500 . 1 25 3 3 GLY HA2 H 4.9600 . 2 26 3 3 GLY HA3 H 4.1900 . 2 27 3 3 GLY C C 169.5000 . 1 28 3 3 GLY CA C 46.0000 . 1 29 4 4 SER H H 8.9700 . 1 30 4 4 SER HA H 5.3600 . 1 31 4 4 SER HB2 H 4.4100 . 2 32 4 4 SER HB3 H 4.3600 . 2 33 4 4 SER C C 171.4000 . 1 34 4 4 SER CA C 57.4000 . 1 35 4 4 SER CB C 64.5000 . 1 36 5 5 LYS H H 9.7000 . 1 37 5 5 LYS HA H 5.3700 . 1 38 5 5 LYS HB2 H 2.1000 . 2 39 5 5 LYS HB3 H 1.8700 . 2 40 5 5 LYS HG2 H 1.8200 . 2 41 5 5 LYS HG3 H 1.6200 . 2 42 5 5 LYS HD2 H 1.7400 . 2 43 5 5 LYS HD3 H 1.6200 . 2 44 5 5 LYS HE2 H 3.1400 . 2 45 5 5 LYS HE3 H 3.0600 . 2 46 5 5 LYS C C 173.2000 . 1 47 5 5 LYS CA C 51.1000 . 1 48 5 5 LYS CB C 31.9000 . 1 49 5 5 LYS CG C 26.6000 . 1 50 5 5 LYS CD C 20.1000 . 1 51 5 5 LYS CE C 38.9000 . 1 52 6 6 PRO HA H 4.7600 . 1 53 6 6 PRO HB2 H 2.1600 . 2 54 6 6 PRO HB3 H 2.0900 . 2 55 6 6 PRO HG2 H 2.1000 . 2 56 6 6 PRO HG3 H 1.7800 . 2 57 6 6 PRO HD2 H 3.9300 . 2 58 6 6 PRO HD3 H 3.6200 . 2 59 6 6 PRO C C 174.5000 . 1 60 6 6 PRO CA C 61.3000 . 1 61 6 6 PRO CB C 30.4000 . 1 62 6 6 PRO CG C 26.7000 . 1 63 6 6 PRO CD C 48.4000 . 1 64 7 7 ILE H H 8.0400 . 1 65 7 7 ILE HA H 5.1300 . 1 66 7 7 ILE HB H 2.2400 . 1 67 7 7 ILE HG12 H 2.0400 . 2 68 7 7 ILE HG13 H 1.5600 . 2 69 7 7 ILE HG2 H 1.0400 . 1 70 7 7 ILE HD1 H 0.9900 . 1 71 7 7 ILE C C 170.7000 . 1 72 7 7 ILE CA C 60.0000 . 1 73 7 7 ILE CB C 43.4000 . 1 74 7 7 ILE CG1 C 25.8000 . 1 75 7 7 ILE CG2 C 16.0000 . 1 76 7 7 ILE CD1 C 12.9000 . 1 77 8 8 ASP H H 9.5100 . 1 78 8 8 ASP HA H 5.5700 . 1 79 8 8 ASP HB2 H 3.8300 . 2 80 8 8 ASP HB3 H 3.6900 . 2 81 8 8 ASP C C 173.1000 . 1 82 8 8 ASP CA C 51.1000 . 1 83 8 8 ASP CB C 37.5000 . 1 84 8 8 ASP CG C 171.3000 . 1 85 9 9 SER H H 9.0100 . 1 86 9 9 SER HA H 4.7700 . 1 87 9 9 SER HB2 H 4.0800 . 2 88 9 9 SER HB3 H 3.8500 . 2 89 9 9 SER C C 171.0000 . 1 90 9 9 SER CA C 58.6000 . 1 91 9 9 SER CB C 62.0000 . 1 92 10 10 PHE H H 9.1600 . 1 93 10 10 PHE HA H 5.4300 . 1 94 10 10 PHE HB2 H 2.9200 . 2 95 10 10 PHE HB3 H 2.6900 . 2 96 10 10 PHE HD1 H 7.1200 . 3 97 10 10 PHE HD2 H 7.1200 . 3 98 10 10 PHE HE1 H 7.1500 . 3 99 10 10 PHE HE2 H 7.1500 . 3 100 10 10 PHE HZ H 7.0800 . 1 101 10 10 PHE C C 172.1000 . 1 102 10 10 PHE CA C 54.5000 . 1 103 10 10 PHE CB C 39.0000 . 1 104 10 10 PHE CG C 139.2000 . 1 105 10 10 PHE CD1 C 129.5000 . 3 106 10 10 PHE CD2 C 129.5000 . 3 107 10 10 PHE CE1 C 128.8000 . 3 108 10 10 PHE CE2 C 128.8000 . 3 109 10 10 PHE CZ C 126.8000 . 1 110 11 11 GLY H H 8.0900 . 1 111 11 11 GLY HA2 H 5.0100 . 2 112 11 11 GLY HA3 H 4.0900 . 2 113 11 11 GLY C C 170.0000 . 1 114 11 11 GLY CA C 44.3000 . 1 115 12 12 LEU H H 10.2000 . 1 116 12 12 LEU HA H 4.7500 . 1 117 12 12 LEU HB2 H 2.5600 . 2 118 12 12 LEU HB3 H 1.5500 . 2 119 12 12 LEU HG H 1.7500 . 1 120 12 12 LEU HD1 H 0.9000 . 2 121 12 12 LEU HD2 H 0.8600 . 2 122 12 12 LEU C C 175.0000 . 1 123 12 12 LEU CA C 54.2000 . 1 124 12 12 LEU CB C 39.3000 . 1 125 12 12 LEU CG C 15.3000 . 1 126 12 12 LEU CD1 C 23.6000 . 2 127 12 12 LEU CD2 C 20.1000 . 2 128 13 13 SER H H 10.0100 . 1 129 13 13 SER HA H 5.3700 . 1 130 13 13 SER HB2 H 4.4200 . 2 131 13 13 SER HB3 H 4.0500 . 2 132 13 13 SER C C 174.5000 . 1 133 13 13 SER CA C 55.2000 . 1 134 13 13 SER CB C 64.5000 . 1 135 14 14 TRP H H 8.3000 . 1 136 14 14 TRP HA H 5.1700 . 1 137 14 14 TRP HB2 H 4.0900 . 2 138 14 14 TRP HB3 H 3.8200 . 2 139 14 14 TRP HD1 H 8.3500 . 1 140 14 14 TRP HE1 H 11.7500 . 1 141 14 14 TRP HE3 H 8.2000 . 1 142 14 14 TRP HZ2 H 7.4700 . 1 143 14 14 TRP HZ3 H 7.1800 . 1 144 14 14 TRP HH2 H 7.2000 . 1 145 14 14 TRP C C 170.6000 . 1 146 14 14 TRP CA C 56.3000 . 1 147 14 14 TRP CB C 27.4000 . 1 148 14 14 TRP CG C 110.8000 . 1 149 14 14 TRP CD1 C 126.1000 . 1 150 14 14 TRP CD2 C 129.7000 . 1 151 14 14 TRP CE2 C 137.8000 . 1 152 14 14 TRP CE3 C 120.9000 . 1 153 14 14 TRP CZ2 C 111.9000 . 1 154 14 14 TRP CZ3 C 119.5000 . 1 155 14 14 TRP CH2 C 121.8000 . 1 156 15 15 LEU H H 7.8000 . 1 157 15 15 LEU HA H 4.9200 . 1 158 15 15 LEU HB2 H 1.4100 . 2 159 15 15 LEU HB3 H 1.0300 . 2 160 15 15 LEU HG H 1.5000 . 1 161 15 15 LEU C C 179.7000 . 1 162 15 15 LEU HD1 H 0.8200 . 2 163 15 15 LEU HD2 H 0.7300 . 2 164 15 15 LEU CA C 54.4000 . 1 165 15 15 LEU CB C 43.9000 . 1 166 15 15 LEU CG C 25.2000 . 1 167 15 15 LEU CD1 C 23.2000 . 2 168 15 15 LEU CD2 C 23.1000 . 2 stop_ save_