data_77 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution conformation of gramicidin A double helix ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Arseniev Alexander S. . 2 Bystrov Vladimir F. . 3 Ivanov Vadim T. . 4 Ovchinnikov Yuri A. . stop_ _BMRB_accession_number 77 _BMRB_flat_file_name bmr77.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' 99 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 ; Arseniev, Alexander S., Bystrov, Vladimir F., Ivanov, Vadim T., Ovchinnikov, Yuri A., "NMR solution conformation of gramicidin A double helix," FEBS Lett. 165 (1), 51-56 (1984). ; _Citation_title ; NMR solution conformation of gramicidin A double helix ; _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 Arseniev Alexander S. . 2 Bystrov Vladimir F. . 3 Ivanov Vadim T. . 4 Ovchinnikov Yuri A. . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 165 _Journal_issue 1 _Page_first 51 _Page_last 56 _Year 1984 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_ _Sequence_homology_query_date 2008-05-15 _Sequence_homology_query_revised_last_date 2001-05-10 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 _Strain $val-gramicidin_A . ? Bacillus brevis generic 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 5.3 . pH temperature 303 . 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 _Chem_shift_units _Chem_shift_value 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 1 For_V H H 9.16 0.01 1 2 1 For_V FORH H 9.47 0.01 1 3 1 For_V HA H 5.65 0.01 1 4 1 For_V HB H 3.27 0.01 1 5 1 For_V HG1 H 2.21 0.01 1 6 1 For_V HG2 H 2.21 0.01 1 7 2 GLY H H 9.26 0.01 1 8 2 GLY HA2 H 4.7 0.01 2 9 2 GLY HA3 H 6.01 0.01 2 10 3 ALA H H 9.48 0.01 1 11 3 ALA HA H 5.75 0.01 1 12 3 ALA HB H 2.4 0.01 1 13 4 DL HB2 H 2.52 0.01 2 14 4 DL HB3 H 2.62 0.01 2 15 4 DL HG H 2.65 0.01 1 16 4 DL HD1 H 1.69 0.01 2 17 4 DL HD2 H 1.91 0.01 2 18 4 DL H H 9.32 0.01 1 19 4 DL HA H 5.88 0.01 1 20 5 ALA H H 9.98 0.01 1 21 5 ALA HA H 6.1 0.01 1 22 5 ALA HB H 2.25 0.01 1 23 6 DV HB H 3.41 0.01 1 24 6 DV HG1 H 2.22 0.01 1 25 6 DV HG2 H 2.22 0.01 1 26 6 DV H H 10.44 0.01 1 27 6 DV HA H 6.25 0.01 1 28 7 VAL H H 9.87 0.01 1 29 7 VAL HA H 6.09 0.01 1 30 7 VAL HB H 3.42 0.01 1 31 7 VAL HG1 H 2.12 0.01 2 32 7 VAL HG2 H 2.15 0.01 2 33 8 DV HB H 3.4 0.01 1 34 8 DV HG1 H 2.38 0.01 1 35 8 DV HG2 H 2.38 0.01 1 36 8 DV H H 10.58 0.01 1 37 8 DV HA H 6.14 0.01 1 38 9 TRP H H 10.44 0.01 1 39 9 TRP HA H 6.68 0.01 1 40 9 TRP HB2 H 4.49 0.01 1 41 9 TRP HB3 H 4.49 0.01 1 42 9 TRP HD1 H 8.1 0.01 1 43 9 TRP HE1 H 10.31 0.01 1 44 9 TRP HE3 H 8.89 0.01 1 45 9 TRP HZ2 H 8.33 0.01 1 46 9 TRP HZ3 H 8.02 0.01 1 47 9 TRP HH2 H 8.17 0.01 1 48 10 DL HB2 H 2.13 0.01 2 49 10 DL HB3 H 2.26 0.01 2 50 10 DL HG H 1.99 0.01 1 51 10 DL HD1 H 1.8 0.01 2 52 10 DL HD2 H 1.51 0.01 2 53 10 DL H H 10.19 0.01 1 54 10 DL HA H 5.92 0.01 1 55 11 TRP H H 9.96 0.01 1 56 11 TRP HA H 6.75 0.01 1 57 11 TRP HB2 H 4.3 0.01 2 58 11 TRP HB3 H 4.43 0.01 2 59 11 TRP HD1 H 8.2 0.01 1 60 11 TRP HE1 H 10.16 0.01 1 61 11 TRP HE3 H 8.73 0.01 1 62 11 TRP HZ2 H 8.3 0.01 1 63 11 TRP HZ3 H 8.09 0.01 1 64 11 TRP HH2 H 8.18 0.01 1 65 12 DL HB2 H 2.17 0.01 2 66 12 DL HB3 H 2.71 0.01 2 67 12 DL HG H 2.56 0.01 1 68 12 DL HD1 H 1.78 0.01 2 69 12 DL HD2 H 2 0.01 2 70 12 DL H H 10.65 0.01 1 71 12 DL HA H 5.96 0.01 1 72 13 TRP H H 10.25 0.01 1 73 13 TRP HA H 6.36 0.01 1 74 13 TRP HB2 H 4.38 0.01 2 75 13 TRP HB3 H 4.48 0.01 2 76 13 TRP HD1 H 8.33 0.01 1 77 13 TRP HE1 H 10.75 0.01 1 78 13 TRP HE3 H 8.98 0.01 1 79 13 TRP HZ2 H 8.5 0.01 1 80 13 TRP HZ3 H 8.2 0.01 1 81 13 TRP HH2 H 8.28 0.01 1 82 14 DL HB2 H 2.4 0.01 2 83 14 DL HB3 H 2.5 0.01 2 84 14 DL HG H 2.14 0.01 1 85 14 DL HD1 H 1.74 0.01 2 86 14 DL HD2 H 1.79 0.01 2 87 14 DL H H 10.35 0.01 1 88 14 DL HA H 5.99 0.01 1 89 15 W_Etn HA H 6.13 0.01 1 90 15 W_Etn ETNH H 9.83 0.01 1 91 15 W_Etn HB2 H 4.47 0.01 2 92 15 W_Etn HB3 H 4.15 0.01 2 93 15 W_Etn HD1 H 8.23 0.01 1 94 15 W_Etn HE1 H 10.7 0.01 1 95 15 W_Etn HE3 H 8.97 0.01 1 96 15 W_Etn HZ2 H 8.45 0.01 1 97 15 W_Etn HH2 H 8.25 0.01 1 98 15 W_Etn H H 10.04 0.01 1 99 15 W_Etn HZ3 H 8.07 0.01 1 stop_ save_