data_4 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; High-Resolution 1H NMR Study of the Solution Structure of Alamethicin ; 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_ _BMRB_accession_number 4 _BMRB_flat_file_name bmr4.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' 92 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 ; 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 _MEDLINE_UI_code ? 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 _Page_first 1043 _Page_last 1050 _Year 1987 save_ ################################## # Molecular system description # ################################## save_system_alamethicin _Saveframe_category molecular_system _Mol_system_name alamethicin _Abbreviation_common ? loop_ _Mol_system_component_name _Mol_label alamethicin $alamethicin stop_ _System_physical_state ? _System_oligomer_state ? _System_paramagnetic ? save_ ######################## # Monomeric polymers # ######################## save_alamethicin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common alamethicin _Abbreviation_common ? ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; XPXAXAQXVXGLXPVXXEQX ; loop_ _Residue_seq_code _Residue_label 1 Ac_Aib 2 PRO 3 Aib 4 ALA 5 Aib 6 ALA 7 GLN 8 Aib 9 VAL 10 Aib 11 GLY 12 LEU 13 Aib 14 PRO 15 VAL 16 Aib 17 Aib 18 GLU 19 GLN 20 Phol stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 398 "ferredoxin I" 100.00 59 100.00 100.00 3.90e-31 PDB 1DWL "The Ferredoxin-Cytochrome Complex Using Heteronuclear Nmr And Docking Simulation" 100.00 59 100.00 100.00 3.90e-31 GB ACU91052 "4Fe-4S ferredoxin iron-sulfur binding domain protein [Desulfomicrobium baculatum DSM 4028]" 98.31 60 98.28 100.00 6.93e-30 REF WP_015775141 "ferredoxin [Desulfomicrobium baculatum]" 98.31 60 98.28 100.00 6.93e-30 SP P07485 "RecName: Full=Ferredoxin-1; AltName: Full=Ferredoxin I; Short=FdI" 100.00 59 100.00 100.00 3.90e-31 stop_ save_ ###################### # Polymer residues # ###################### save_Ac_Aib _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'N-acetyl-alpha-amino-isobutyric acid' _Abbreviation_common Ac_Aib loop_ _Mol_label _Residue_seq_code $Ac_Aib 1 stop_ _Mol_paramagnetic ? save_ save_Aib _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'alpha-aminoisobutyric acid' _Abbreviation_common Aib loop_ _Mol_label _Residue_seq_code $Aib 3 $Aib 5 $Aib 8 $Aib 10 $Aib 13 $Aib 16 $Aib 17 stop_ _Mol_paramagnetic ? save_ save_Phol _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common L-phenylalaninol _Abbreviation_common Phol loop_ _Mol_label _Residue_seq_code $Phol 20 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 $alamethicin . ? Trichoderma viride generic stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method $alamethicin '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 6.1 . 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 loop_ _Mol_common_name _Atom_type _Chem_shift_units _Chem_shift_value 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 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' 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 Ac_Aib ACH H 2.067 . 1 2 1 Ac_Aib H H 8.679 . 1 3 1 Ac_Aib HB1 H 1.55 . 2 4 1 Ac_Aib HB2 H 1.49 . 2 5 2 PRO HA H 4.246 . 1 6 2 PRO HB2 H 1.83 . 1 7 2 PRO HB3 H 2.32 . 1 8 2 PRO HG2 H 2.07 . 1 9 2 PRO HG3 H 1.97 . 1 10 2 PRO HD2 H 3.51 . 1 11 2 PRO HD3 H 3.93 . 1 12 3 Aib H H 7.613 . 1 13 4 ALA H H 7.567 . 1 14 4 ALA HA H 4.08 . 1 15 4 ALA HB H 1.495 . 1 16 5 Aib H H 7.954 . 1 17 5 Aib HB2 H 1.56 . 1 18 6 ALA H H 7.926 . 1 19 6 ALA HA H 4.03 . 1 20 6 ALA HB H 1.531 . 1 21 7 GLN H H 7.992 . 1 22 7 GLN HA H 3.92 . 1 23 7 GLN HB2 H 2.28 . 2 24 7 GLN HB3 H 2.15 . 2 25 7 GLN HG2 H 2.53 . 2 26 7 GLN HG3 H 2.35 . 2 27 7 GLN HE21 H 6.766 . 1 28 7 GLN HE22 H 7.455 . 1 29 8 Aib H H 8.078 . 1 30 8 Aib HB2 H 1.61 . 1 31 9 VAL H H 7.504 . 1 32 9 VAL HA H 3.6 . 1 33 9 VAL HB H 2.24 . 1 34 9 VAL HG1 H 1.003 . 1 35 9 VAL HG2 H 1.135 . 1 36 10 Aib H H 8.217 . 1 37 10 Aib HB1 H 1.54 . 1 38 10 Aib HB2 H 1.56 . 1 39 11 GLY H H 8.335 . 1 40 11 GLY HA2 H 3.645 . 1 41 11 GLY HA3 H 3.917 . 1 42 12 LEU H H 8.109 . 1 43 12 LEU HA H 4.45 . 1 44 12 LEU HB2 H 1.95 . 2 45 12 LEU HB3 H 1.63 . 2 46 12 LEU HG H 1.91 . 1 47 12 LEU HD1 H .914 . 2 48 12 LEU HD2 H .936 . 2 49 13 Aib H H 8.37 . 1 50 13 Aib HB2 H 1.61 . 1 51 14 PRO HA H 4.373 . 1 52 14 PRO HB2 H 1.81 . 2 53 14 PRO HB3 H 2.32 . 2 54 14 PRO HG2 H 2 . 2 55 14 PRO HG3 H 2.07 . 2 56 14 PRO HD2 H 3.73 . 1 57 14 PRO HD3 H 3.88 . 1 58 15 VAL H H 7.589 . 1 59 15 VAL HA H 3.73 . 1 60 15 VAL HB H 2.34 . 1 61 15 VAL HG1 H 1.071 . 2 62 15 VAL HG2 H .979 . 2 63 16 Aib H H 7.575 . 1 64 16 Aib HB1 H 1.55 . 2 65 16 Aib HB2 H 1.52 . 2 66 17 Aib H H 7.785 . 1 67 17 Aib HB2 H 1.55 . 1 68 18 GLU H H 7.927 . 1 69 18 GLU HA H 4.04 . 1 70 18 GLU HB2 H 2.18 . 2 71 18 GLU HB3 H 2.29 . 2 72 18 GLU HG2 H 2.5 . 2 73 18 GLU HG3 H 2.68 . 2 74 19 GLN H H 7.906 . 1 75 19 GLN HA H 4.15 . 1 76 19 GLN HB2 H 2.04 . 2 77 19 GLN HB3 H 2 . 2 78 19 GLN HG2 H 2.33 . 2 79 19 GLN HG3 H 2.18 . 2 80 19 GLN HE21 H 6.641 . 1 81 19 GLN HE22 H 7.342 . 1 82 20 Phol HA H 4.169 . 1 83 20 Phol H H 7.354 . 1 84 20 Phol H1S H 3.628 . 1 85 20 Phol H1R H 3.628 . 1 86 20 Phol HB2 H 2.73 . 1 87 20 Phol HB3 H 2.914 . 1 88 20 Phol HD1 H 7.28 . 1 89 20 Phol HD2 H 7.28 . 1 90 20 Phol HE1 H 7.23 . 1 91 20 Phol HE2 H 7.23 . 1 92 20 Phol HZ H 7.15 . 1 stop_ save_