data_119 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The conformation of gramicidin A in dimethylsulphoxide solution A full analysis of the one- and two-dimensional 1H, 13C, and 15N nuclear-magnetic-resonance spectra ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hawkes Geoffrey E. . 2 Lian Lu-Yun . . 3 Randall Edward W. . 4 Sales Keith D. . 5 Curzon Eirian H. . stop_ _BMRB_accession_number 119 _BMRB_flat_file_name bmr119.str _Entry_type revision _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _NMR_STAR_version 2.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 13 '15N chemical shifts' 9 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Hawkes, Geoffrey E., Lian, Lu-Yun, Randall, Edward W., Sales, Keith D., Curzon, Eirian H., "The conformation of gramicidin A in dimethylsulphoxide solution A full analysis of the one- and two-dimensional 1H, 13C, and 15N nuclear-magnetic-resonance spectra," Eur. J. Biochem. 166, 437-445 (1987). ; _Citation_title ; The conformation of gramicidin A in dimethylsulphoxide solution A full analysis of the one- and two-dimensional 1H, 13C, and 15N nuclear-magnetic-resonance spectra ; _Citation_status published _Citation_type journal _MEDLINE_UI_code ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hawkes Geoffrey E. . 2 Lian Lu-Yun . . 3 Randall Edward W. . 4 Sales Keith D. . 5 Curzon Eirian H. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 166 _Page_first 437 _Page_last 445 _Year 1987 save_ ################################## # Molecular system description # ################################## save_system_val-gramicidin_A _Saveframe_category molecular_system _Mol_system_name 'val-gramicidin A' _Abbreviation_common ? loop_ _Mol_system_component_name _Mol_label 'val-gramicidin A' $val-gramicidin_A stop_ _System_physical_state ? _System_oligomer_state ? _System_paramagnetic ? save_ ######################## # Monomeric polymers # ######################## save_val-gramicidin_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'val-gramicidin A' _Abbreviation_common ? ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence ; XGAXAXVXWXWXWXX ; loop_ _Residue_seq_code _Residue_label 1 For_V 2 GLY 3 ALA 4 DL 5 ALA 6 DV 7 VAL 8 DV 9 TRP 10 DL 11 TRP 12 DL 13 TRP 14 DL 15 W_Etn stop_ save_ ###################### # Polymer residues # ###################### save_For_V _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common N-formyl-L-valine _Abbreviation_common For_V loop_ _Mol_label _Residue_seq_code $For_V 1 stop_ _Mol_paramagnetic ? save_ save_DL _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common D-leucine _Abbreviation_common DL loop_ _Mol_label _Residue_seq_code $DL 4 $DL 10 $DL 12 $DL 14 stop_ _Mol_paramagnetic ? save_ save_DV _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common D-valine _Abbreviation_common DV loop_ _Mol_label _Residue_seq_code $DV 6 $DV 8 stop_ _Mol_paramagnetic ? save_ save_W_Etn _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'L-tryptophan ethanol amide' _Abbreviation_common W_Etn loop_ _Mol_label _Residue_seq_code $W_Etn 15 stop_ _Mol_paramagnetic ? save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Genus _Species ? ? ? ? ? stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method $val-gramicidin_A 'not available' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling ? ? ? ? stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.4 . na temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_group _Chem_shift_units _Chem_shift_value '[15N, 15N]NH4NO3' N '[15N] NH4+' ppm 0 TMS H . ppm 0 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'val-gramicidin A' 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 2 GLY H H 8.3 . 1 2 2 GLY N N 88.3 . 1 3 3 ALA H H 7.99 . 1 4 3 ALA N N 99.92 . 1 5 4 DL N N 97.05 . 1 6 4 DL H H 8.1 . 1 7 5 ALA H H 7.94 . 1 8 5 ALA N N 99.44 . 1 9 6 DV N N 91.69 . 1 10 6 DV H H 7.78 . 1 11 7 VAL H H 7.98 . 1 12 7 VAL N N 96.29 . 1 13 8 DV N N 96.29 . 1 14 8 DV H H 7.89 . 1 15 9 TRP H H 8.13 . 1 16 9 TRP N N 101.75 . 1 17 10 DL H H 7.99 . 1 18 11 TRP H H 8.2 . 1 19 12 DL H H 7.99 . 1 20 13 TRP H H 8.2 . 1 21 14 DL N N 101.75 . 1 22 14 DL H H 8.08 . 1 stop_ save_