data_86 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; High-Resolution 1H NMR Study of the Solution Structure of Alamethicin ; _BMRB_accession_number 86 _BMRB_flat_file_name bmr86.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _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 Esposito Gennaro . . 2 Carver John A. . 3 Boyd Jonathan . . 4 Campbell Iain D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-04 revision BMRB 'Updating non-standard residue, split Ace-AIB, etc.' 2008-09-23 revision BMRB 'Updating non-standard residue' 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' 2008-03-24 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Esposito, Gennaro, Carver, John A., Boyd, Jonathan, Campbell, Iain D., "High-Resolution 1H NMR Study of the Solution Structure of Alamethicin," Biochemistry 26, 1043-1050 (1987). ; _Citation_title 'High-Resolution 1H NMR Study of the Solution Structure of Alamethicin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Esposito Gennaro . . 2 Carver John A. . 3 Boyd Jonathan . . 4 Campbell Iain D. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 26 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1043 _Page_last 1050 _Year 1987 _Details . save_ ################################## # Molecular system description # ################################## save_system_alamethicin _Saveframe_category molecular_system _Mol_system_name alamethicin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label alamethicin $alamethicin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_alamethicin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common alamethicin _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; XXPXAXAQXVXGLXPVXXEQ X ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 ACE 2 1 AIB 3 2 PRO 4 3 AIB 5 4 ALA 6 5 AIB 7 6 ALA 8 7 GLN 9 8 AIB 10 9 VAL 11 10 AIB 12 11 GLY 13 12 LEU 14 13 AIB 15 14 PRO 16 15 VAL 17 16 AIB 18 17 AIB 19 18 GLU 20 19 GLN 21 20 PHL stop_ _Sequence_homology_query_date 2005-11-24 _Sequence_homology_query_revised_last_date 2001-05-10 save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_AIB _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'ALPHA-AMINOISOBUTYRIC ACID' _BMRB_code AIB _PDB_code AIB _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CA CA C . 0 . ? CB1 CB1 C . 0 . ? CB2 CB2 C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB11 HB11 H . 0 . ? HB12 HB12 H . 0 . ? HB13 HB13 H . 0 . ? HB21 HB21 H . 0 . ? HB22 HB22 H . 0 . ? HB23 HB23 H . 0 . ? HO2 HO2 H . 0 . ? N N N . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB1 ? ? SING CA CB2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HO2 ? ? SING CB1 HB11 ? ? SING CB1 HB12 ? ? SING CB1 HB13 ? ? SING CB2 HB21 ? ? SING CB2 HB22 ? ? SING CB2 HB23 ? ? stop_ save_ save_chem_comp_PHL _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common L-PHENYLALANINOL _BMRB_code PHL _PDB_code PHL _Standard_residue_derivative . _Molecular_mass 151.206 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CG CG C . 0 . ? CZ CZ C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HC1 HC1 H . 0 . ? HC2 HC2 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HO HO H . 0 . ? HZ HZ H . 0 . ? N N N . 0 . ? O O O . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? SING C O ? ? SING C HC1 ? ? SING C HC2 ? ? SING O HO ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ HZ ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $alamethicin . . . . . . 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 $alamethicin 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 9.1 . na temperature 297 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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 TSP H . . ppm 0 . . . . . 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . 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 alamethicin _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 ACE H1 H 2.06 . 1 2 . 1 ACE H2 H 2.06 . 1 3 . 1 ACE H3 H 2.06 . 1 4 . 2 AIB H H 8.675 . 1 5 . 2 AIB HB11 H 1.48 . 1 6 . 2 AIB HB12 H 1.48 . 1 7 . 2 AIB HB13 H 1.48 . 1 8 . 2 AIB HB21 H 1.48 . 1 9 . 2 AIB HB22 H 1.48 . 1 10 . 2 AIB HB23 H 1.48 . 1 11 . 3 PRO HA H 4.244 . 1 12 . 3 PRO HB2 H 1.81 . 1 13 . 3 PRO HB3 H 2.35 . 1 14 . 3 PRO HG2 H 2.06 . 1 15 . 3 PRO HG3 H 1.98 . 1 16 . 3 PRO HD2 H 3.49 . 1 17 . 3 PRO HD3 H 3.96 . 1 18 . 4 AIB H H 7.614 . 1 19 . 4 AIB HB11 H 1.54 . 1 20 . 4 AIB HB12 H 1.54 . 1 21 . 4 AIB HB13 H 1.54 . 1 22 . 4 AIB HB21 H 1.54 . 1 23 . 4 AIB HB22 H 1.54 . 1 24 . 4 AIB HB23 H 1.54 . 1 25 . 5 ALA H H 7.558 . 1 26 . 5 ALA HA H 4.08 . 1 27 . 5 ALA HB H 1.492 . 1 28 . 6 AIB H H 7.947 . 1 29 . 6 AIB HB21 H 1.56 . 1 30 . 6 AIB HB22 H 1.56 . 1 31 . 6 AIB HB23 H 1.56 . 1 32 . 7 ALA H H 7.93 . 1 33 . 7 ALA HA H 4.03 . 1 34 . 7 ALA HB H 1.531 . 1 35 . 8 GLN H H 7.995 . 1 36 . 8 GLN HA H 3.94 . 1 37 . 8 GLN HB2 H 2.13 . 2 38 . 8 GLN HB3 H 2.28 . 2 39 . 8 GLN HG2 H 2.35 . 2 40 . 8 GLN HG3 H 2.54 . 2 41 . 8 GLN HE21 H 6.773 . 1 42 . 8 GLN HE22 H 7.451 . 1 43 . 9 AIB H H 8.088 . 1 44 . 9 AIB HB21 H 1.6 . 1 45 . 9 AIB HB22 H 1.6 . 1 46 . 9 AIB HB23 H 1.6 . 1 47 . 10 VAL H H 7.498 . 1 48 . 10 VAL HA H 3.62 . 1 49 . 10 VAL HB H 2.24 . 1 50 . 10 VAL HG1 H .999 . 1 51 . 10 VAL HG2 H 1.134 . 1 52 . 11 AIB H H 8.224 . 1 53 . 11 AIB HB21 H 1.56 . 1 54 . 11 AIB HB22 H 1.56 . 1 55 . 11 AIB HB23 H 1.56 . 1 56 . 12 GLY H H 8.344 . 1 57 . 12 GLY HA2 H 3.66 . 1 58 . 12 GLY HA3 H 3.935 . 1 59 . 13 LEU H H 8.096 . 1 60 . 13 LEU HA H 4.46 . 1 61 . 13 LEU HB2 H 1.62 . 2 62 . 13 LEU HB3 H 1.94 . 2 63 . 13 LEU HG H 1.89 . 1 64 . 13 LEU HD1 H .932 . 2 65 . 13 LEU HD2 H .91 . 2 66 . 14 AIB H H 8.338 . 1 67 . 14 AIB HB21 H 1.6 . 1 68 . 14 AIB HB22 H 1.6 . 1 69 . 14 AIB HB23 H 1.6 . 1 70 . 15 PRO HA H 4.365 . 1 71 . 15 PRO HB2 H 1.82 . 2 72 . 15 PRO HB3 H 2.32 . 2 73 . 15 PRO HG2 H 2 . 2 74 . 15 PRO HG3 H 2.09 . 2 75 . 15 PRO HD2 H 3.73 . 1 76 . 15 PRO HD3 H 3.86 . 1 77 . 16 VAL H H 7.589 . 1 78 . 16 VAL HA H 3.76 . 1 79 . 16 VAL HB H 2.34 . 1 80 . 16 VAL HG1 H 1.075 . 2 81 . 16 VAL HG2 H .986 . 2 82 . 17 AIB H H 7.568 . 1 83 . 17 AIB HB11 H 1.55 . 1 84 . 17 AIB HB12 H 1.55 . 1 85 . 17 AIB HB13 H 1.55 . 1 86 . 17 AIB HB21 H 1.55 . 1 87 . 17 AIB HB22 H 1.55 . 1 88 . 17 AIB HB23 H 1.55 . 1 89 . 18 AIB H H 7.784 . 1 90 . 18 AIB HB21 H 1.56 . 1 91 . 18 AIB HB22 H 1.56 . 1 92 . 18 AIB HB23 H 1.56 . 1 93 . 19 GLU H H 8.036 . 1 94 . 19 GLU HA H 4.04 . 1 95 . 19 GLU HB2 H 2.22 . 1 96 . 19 GLU HB3 H 2.22 . 1 97 . 19 GLU HG2 H 2.38 . 2 98 . 19 GLU HG3 H 2.49 . 2 99 . 20 GLN H H 7.924 . 1 100 . 20 GLN HA H 4.16 . 1 101 . 20 GLN HB2 H 1.98 . 2 102 . 20 GLN HB3 H 2.04 . 2 103 . 20 GLN HG2 H 2.18 . 2 104 . 20 GLN HG3 H 2.36 . 2 105 . 20 GLN HE21 H 6.629 . 1 106 . 20 GLN HE22 H 7.486 . 1 107 . 21 PHL H H 7.458 . 1 108 . 21 PHL HA H 3.628 . 1 109 . 21 PHL HB2 H 2.741 . 1 110 . 21 PHL HB3 H 2.889 . 1 111 . 21 PHL HD1 H 7.28 . 1 112 . 21 PHL HD2 H 7.28 . 1 113 . 21 PHL HE1 H 7.22 . 1 114 . 21 PHL HE2 H 7.22 . 1 115 . 21 PHL HZ H 7.14 . 1 stop_ save_