data_6214 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Signal assignments and chemical-shift structural analysis of uniformly 13C, 15N-labeled peptide, mastoparan-X, by multidimensional solid-state NMR under magic-angle spinning ; _BMRB_accession_number 6214 _BMRB_flat_file_name bmr6214.str _Entry_type original _Submission_date 2004-05-22 _Accession_date 2004-05-25 _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 Fujiwara Toshimichi . . 2 Todokoro Yasuto . . 3 Hajime Yanagishita . . 4 Midori Tawarayama . . 5 Toshiyuki Kohno . . 6 Kaori Wakamatsu . . 7 Hideo Akutsu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 75 "15N chemical shifts" 20 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-30 update BMRB 'update entry etc.' 2004-06-25 original author 'original release' stop_ _Original_release_date 2004-05-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Signal assignments and chemical-shift structural analysis of uniformly 13C, 15N-labeled peptide, mastoparan-X, by multidimensional solid-state NMR under magic-angle spinning ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14872124 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fujiwara Toshimichi . . 2 Todokoro Yasuto . . 3 Hajime Yanagishita . . 4 Midori Tawarayama . . 5 Toshiyuki Kohno . . 6 Kaori Wakamatsu . . 7 Hideo Akutsu . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 28 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 311 _Page_last 325 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_MP-X _Saveframe_category molecular_system _Mol_system_name mastoparan-X _Abbreviation_common MP-X _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label mastoparan-X $mastoparan-X stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_mastoparan-X _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mastoparan-X _Abbreviation_common MP-X _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence ; INWKGIAAMAKKLLG ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 ASN 3 TRP 4 LYS 5 GLY 6 ILE 7 ALA 8 ALA 9 MET 10 ALA 11 LYS 12 LYS 13 LEU 14 LEU 15 GLY stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2007-06-28 save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $mastoparan-X Wasp 7443 Eukaryota Metazoa Vespa 'Vespa orientalis' 'wasp venom' 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 $mastoparan-X 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $mastoparan-X 100 % '[U-95% 13C; U-95% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 95,2000 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model CMX-infinity _Field_strength 400 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model CMX-infinity _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_13C-13C_RFDR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-13C RFDR' _Sample_label . save_ save_15N-13C_ramp-CP_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-13C ramp-CP' _Sample_label . save_ save_CA-CBCG_3 _Saveframe_category NMR_applied_experiment _Experiment_name CA-CBCG _Sample_label . save_ save_CA(NHCO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name CA(NHCO)CA _Sample_label . save_ save_NH(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name NH(CO)CACB _Sample_label . save_ save_COCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name COCACB _Sample_label . save_ save_NHCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name NHCACB _Sample_label . save_ ####################### # Sample conditions # ####################### save_EX-cod_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 20 na temperature 280 10 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 hexamethylbenzene C 13 'methyl carbons' ppm 19.14 . . . . . 0.251449530 hexamethylbenzene N 15 'methyl carbons' ppm 19.14 . . . . . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '13C-13C RFDR' '15N-13C ramp-CP' CA-CBCG CA(NHCO)CA NH(CO)CACB COCACB NHCACB stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $EX-cod_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name mastoparan-X _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 ILE C C 174.1 2.0 1 2 . 1 ILE CA C 59.9 1.4 1 3 . 1 ILE CB C 39.3 0.9 1 4 . 1 ILE CG1 C 27.3 2.0 1 5 . 1 ILE CG2 C 17.3 2.0 1 6 . 1 ILE CD1 C 13.3 2.0 1 7 . 1 ILE N N 37.3 2.3 1 8 . 2 ASN C C 174.9 1.9 1 9 . 2 ASN CA C 51.0 1.0 1 10 . 2 ASN CB C 36.6 1.5 1 11 . 2 ASN CG C 177.0 1.8 1 12 . 2 ASN N N 127.3 4.0 1 13 . 2 ASN ND2 N 112.8 3.5 1 14 . 3 TRP C C 175.8 1.1 1 15 . 3 TRP CA C 60.1 1.0 1 16 . 3 TRP CB C 30.8 1.5 1 17 . 3 TRP CG C 111.5 1.3 1 18 . 3 TRP CD1 C 128.1 1.0 1 19 . 3 TRP CD2 C 128.8 0.8 1 20 . 3 TRP CE2 C 139.8 0.8 1 21 . 3 TRP CE3 C 119.8 1.0 1 22 . 3 TRP CZ2 C 113.8 1.6 1 23 . 3 TRP CZ3 C 120.8 1.4 1 24 . 3 TRP CH2 C 124.8 1.2 1 25 . 3 TRP N N 126.3 2.3 1 26 . 3 TRP NE1 N 129.8 3.2 1 27 . 4 LYS C C 177.8 1.3 1 28 . 4 LYS CA C 59.5 1.3 1 29 . 4 LYS CB C 31.8 1.5 1 30 . 4 LYS CG C 25.8 2.0 5 31 . 4 LYS CD C 29.8 2.0 5 32 . 4 LYS CE C 42.3 1.8 5 33 . 4 LYS N N 116.6 2.3 1 34 . 4 LYS NZ N 32.3 2.8 5 35 . 5 GLY C C 175.1 2.2 1 36 . 5 GLY CA C 45.3 2.1 1 37 . 5 GLY N N 107.7 3.3 1 38 . 6 ILE C C 178.2 0.8 1 39 . 6 ILE CA C 64.6 0.8 1 40 . 6 ILE CB C 37.8 0.8 1 41 . 6 ILE CG1 C 27.8 1.0 1 42 . 6 ILE CG2 C 18.0 1.0 1 43 . 6 ILE CD1 C 14.3 1.0 1 44 . 6 ILE N N 121.3 2.0 1 45 . 7 ALA C C 178.7 1.0 1 46 . 7 ALA CA C 55.3 0.5 1 47 . 7 ALA CB C 18.6 1.1 1 48 . 7 ALA N N 120.8 1.8 1 49 . 8 ALA C C 179.0 1.0 1 50 . 8 ALA CA C 55.1 0.5 1 51 . 8 ALA CB C 17.5 1.1 1 52 . 8 ALA N N 120.8 1.8 1 53 . 9 MET C C 178.3 1.1 1 54 . 9 MET CA C 59.7 1.0 1 55 . 9 MET CB C 31.7 1.1 4 56 . 9 MET CG C 34.3 1.1 4 57 . 9 MET CE C 17.3 2.0 5 58 . 9 MET N N 116.5 2.3 1 59 . 10 ALA C C 179.0 1.0 1 60 . 10 ALA CA C 55.3 0.5 1 61 . 10 ALA CB C 17.5 1.1 1 62 . 10 ALA N N 120.8 1.8 1 63 . 11 LYS C C 178.3 2.3 1 64 . 11 LYS CA C 58.9 1.3 1 65 . 11 LYS CB C 32.3 1.5 1 66 . 11 LYS CG C 24.9 2.0 5 67 . 11 LYS CD C 28.9 2.0 5 68 . 11 LYS CE C 41.8 1.8 5 69 . 11 LYS N N 118.2 2.3 1 70 . 11 LYS NZ N 32.3 2.8 5 71 . 12 LYS C C 178.3 1.3 1 72 . 12 LYS CA C 60.0 1.1 1 73 . 12 LYS CB C 31.3 1.5 1 74 . 12 LYS CG C 24.9 2.0 5 75 . 12 LYS CD C 28.9 2.0 5 76 . 12 LYS CE C 41.8 1.8 5 77 . 12 LYS N N 117.8 2.3 1 78 . 12 LYS NZ N 32.3 2.8 5 79 . 13 LEU C C 177.8 1.1 1 80 . 13 LEU CA C 56.8 1.5 1 81 . 13 LEU CB C 42.8 1.3 5 82 . 13 LEU CG C 29.5 2.0 5 83 . 13 LEU CD1 C 24.3 2.0 5 84 . 13 LEU CD2 C 24.1 2.0 5 85 . 13 LEU N N 117.8 2.5 1 86 . 14 LEU C C 177.8 1.1 1 87 . 14 LEU CA C 57.3 1.5 1 88 . 14 LEU CB C 42.8 1.3 5 89 . 14 LEU CG C 29.5 2.0 5 90 . 14 LEU CD1 C 24.7 2.0 5 91 . 14 LEU CD2 C 24.1 2.0 5 92 . 14 LEU N N 117.8 2.5 1 93 . 15 GLY C C 175.1 2.0 1 94 . 15 GLY CA C 43.8 1.1 1 95 . 15 GLY N N 108.8 3.3 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 55 56 '30,66,74' '31,67,75' '32,68,76' '34,70,78' '81,88' '82,89' '83,84,90,91' 57 stop_ save_