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 ; 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_ _BMRB_accession_number 6214 _BMRB_flat_file_name bmr6214.str _Entry_type new _Submission_date 2004-05-22 _Accession_date 2004-05-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '15N chemical shifts' 20 '13C chemical shifts' 75 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _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 _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 _Page_first 311 _Page_last 325 _Year 2004 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_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' save_ ######################## # Monomeric polymers # ######################## save_mastoparan-X _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mastoparan-X _Name_variant . _Abbreviation_common MP-X _Mol_thiol_state 'not present' ############################## # 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 2009-06-13 _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 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 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model CMX-infinity _Field_strength 400 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model CMX-infinity _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 13C-13C RFDR 15N-13C ramp-CP CA-CBCG CA(NHCO)CA NH(CO)CACB COCACB NHCACB ; save_ ####################### # Sample conditions # ####################### save_EX-cod_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 20 n/a temperature 280 10 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 N 15 "methyl carbons" ppm 19.14 . . . . . 0.101329118 hexamethylbenzene C 13 "methyl carbons" ppm 19.14 . . . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts 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" loop_ _Atom_shift_assign_ID _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 57 81,88 82,89 83,84,90,91 stop_ save_