data_5034 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of novispirin-2 ; _BMRB_accession_number 5034 _BMRB_flat_file_name bmr5034.str _Entry_type original _Submission_date 2001-03-14 _Accession_date 2001-05-29 _Entry_origination author _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 Sawai M. V. . 2 Waring A. J. . 3 Kearney W. R. . 4 McCray P. B. Jr. 5 Forsyth W. R. . 6 Lehrer R. I. . 7 Tack B. F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 122 "coupling constants" 7 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-09-23 original author . stop_ _Original_release_date 2002-09-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Impact of single-residue mutations on the structure and function of ovispirin/novispirin antimicrobial peptides ; _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21930705 _PubMed_ID 11932493 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sawai M. V. . 2 Waring A. J. . 3 Kearney W. R. . 4 McCray P. B. Jr. 5 Forsyth W. R. . 6 Lehrer R. I. . 7 Tack B. F. . stop_ _Journal_abbreviation 'Protein Eng.' _Journal_volume 15 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 225 _Page_last 232 _Year 2002 _Details . loop_ _Keyword peptide 'solution structure' stop_ save_ ################################## # Molecular system description # ################################## save_system_NOVISPIRIN-2 _Saveframe_category molecular_system _Mol_system_name NOVISPIRIN-2 _Abbreviation_common NOVISPIRIN-2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NOVISPIRIN-2 $NOVISPIRIN-2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NOVISPIRIN-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NOVISPIRIN-2 _Abbreviation_common NOVISPIRIN-2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence KNLRRITRKIIHIIKKYG loop_ _Residue_seq_code _Residue_label 1 LYS 2 ASN 3 LEU 4 ARG 5 ARG 6 ILE 7 THR 8 ARG 9 LYS 10 ILE 11 ILE 12 HIS 13 ILE 14 ILE 15 LYS 16 LYS 17 TYR 18 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 PDB 1HU7 "Solution Structure Of T7 Novispirin" 94.44 18 100.00 100.00 5.39e-01 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NOVISPIRIN-2 . . . . . . 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 $NOVISPIRIN-2 . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NOVISPIRIN-2 1.89 mM . 'sodium phosphate buffer' 50 mM . TFE 40 % [U-2H] H2O 50 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task refinement 'structure solution' stop_ _Details Guentert save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.38 . n/a pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label . H 1 . ppm . . . . . . $entry_citation $entry_citation 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_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name NOVISPIRIN-2 _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 . 2 ASN HA H 4.77 . 1 2 . 2 ASN HB2 H 2.97 . 2 3 . 2 ASN HB3 H 2.87 . 2 4 . 2 ASN HD21 H 7.80 . 2 5 . 2 ASN HD22 H 6.93 . 2 6 . 3 LEU H H 8.45 . 1 7 . 3 LEU HA H 4.18 . 1 8 . 3 LEU HB2 H 1.64 . 1 9 . 3 LEU HB3 H 1.64 . 1 10 . 3 LEU HG H 1.64 . 1 11 . 3 LEU HD1 H 0.91 . 2 12 . 3 LEU HD2 H 0.83 . 2 13 . 4 ARG H H 8.37 . 1 14 . 4 ARG HA H 4.03 . 1 15 . 4 ARG HB2 H 1.91 . 1 16 . 4 ARG HB3 H 1.91 . 1 17 . 4 ARG HG2 H 1.72 . 2 18 . 4 ARG HG3 H 1.58 . 2 19 . 4 ARG HD2 H 3.19 . 1 20 . 4 ARG HD3 H 3.19 . 1 21 . 5 ARG H H 7.86 . 1 22 . 5 ARG HA H 4.00 . 1 23 . 5 ARG HB2 H 1.88 . 1 24 . 5 ARG HB3 H 1.88 . 1 25 . 5 ARG HG2 H 1.72 . 2 26 . 5 ARG HG3 H 1.58 . 2 27 . 5 ARG HD2 H 3.19 . 1 28 . 5 ARG HD3 H 3.19 . 1 29 . 6 ILE H H 7.87 . 1 30 . 6 ILE HA H 3.79 . 1 31 . 6 ILE HB H 1.84 . 1 32 . 6 ILE HG2 H 0.91 . 1 33 . 6 ILE HG12 H 1.63 . 2 34 . 6 ILE HG13 H 1.16 . 2 35 . 6 ILE HD1 H 0.82 . 1 36 . 7 THR H H 7.95 . 1 37 . 7 THR HA H 3.84 . 1 38 . 7 THR HB H 4.22 . 1 39 . 7 THR HG2 H 1.22 . 1 40 . 8 ARG H H 7.85 . 1 41 . 8 ARG HA H 3.93 . 1 42 . 8 ARG HB2 H 1.89 . 1 43 . 8 ARG HB3 H 1.89 . 1 44 . 8 ARG HG2 H 1.76 . 2 45 . 8 ARG HG3 H 1.56 . 2 46 . 8 ARG HD2 H 3.14 . 1 47 . 8 ARG HD3 H 3.14 . 1 48 . 9 LYS H H 7.67 . 1 49 . 9 LYS HA H 4.08 . 1 50 . 9 LYS HB2 H 2.01 . 1 51 . 9 LYS HB3 H 2.01 . 1 52 . 9 LYS HG2 H 1.56 . 2 53 . 9 LYS HG3 H 1.46 . 2 54 . 9 LYS HD2 H 1.67 . 1 55 . 9 LYS HD3 H 1.67 . 1 56 . 9 LYS HE2 H 2.89 . 1 57 . 9 LYS HE3 H 2.89 . 1 58 . 10 ILE H H 8.11 . 1 59 . 10 ILE HA H 3.73 . 1 60 . 10 ILE HB H 2.00 . 1 61 . 10 ILE HG2 H 0.90 . 1 62 . 10 ILE HG12 H 1.73 . 2 63 . 10 ILE HG13 H 1.15 . 2 64 . 10 ILE HD1 H 0.78 . 1 65 . 11 ILE H H 8.25 . 1 66 . 11 ILE HA H 3.68 . 1 67 . 11 ILE HB H 1.89 . 1 68 . 11 ILE HG2 H 0.83 . 1 69 . 11 ILE HG12 H 1.69 . 2 70 . 11 ILE HG13 H 1.16 . 2 71 . 11 ILE HD1 H 0.77 . 1 72 . 12 HIS H H 7.85 . 1 73 . 12 HIS HA H 4.19 . 1 74 . 12 HIS HB2 H 3.37 . 2 75 . 12 HIS HB3 H 3.31 . 2 76 . 12 HIS HD2 H 7.01 . 1 77 . 12 HIS HE1 H 8.07 . 1 78 . 13 ILE H H 8.08 . 1 79 . 13 ILE HA H 3.74 . 1 80 . 13 ILE HB H 2.18 . 1 81 . 13 ILE HG2 H 0.96 . 1 82 . 13 ILE HG12 H 1.91 . 2 83 . 13 ILE HG13 H 1.19 . 2 84 . 13 ILE HD1 H 0.87 . 1 85 . 14 ILE H H 8.47 . 1 86 . 14 ILE HA H 3.69 . 1 87 . 14 ILE HB H 1.93 . 1 88 . 14 ILE HG2 H 0.86 . 1 89 . 14 ILE HG12 H 1.73 . 2 90 . 14 ILE HG13 H 1.15 . 2 91 . 14 ILE HD1 H 0.77 . 1 92 . 15 LYS H H 8.37 . 1 93 . 15 LYS HA H 4.02 . 1 94 . 15 LYS HB2 H 1.85 . 2 95 . 15 LYS HB3 H 1.77 . 2 96 . 15 LYS HG2 H 1.53 . 2 97 . 15 LYS HG3 H 1.40 . 2 98 . 15 LYS HD2 H 1.60 . 1 99 . 15 LYS HD3 H 1.60 . 1 100 . 15 LYS HE2 H 2.86 . 1 101 . 15 LYS HE3 H 2.86 . 1 102 . 16 LYS H H 7.82 . 1 103 . 16 LYS HA H 3.95 . 1 104 . 16 LYS HB2 H 1.53 . 2 105 . 16 LYS HB3 H 1.42 . 2 106 . 16 LYS HG2 H 1.01 . 2 107 . 16 LYS HG3 H 0.68 . 2 108 . 16 LYS HD2 H 1.45 . 2 109 . 16 LYS HD3 H 1.38 . 2 110 . 16 LYS HE2 H 2.80 . 1 111 . 16 LYS HE3 H 2.80 . 1 112 . 17 TYR H H 8.22 . 1 113 . 17 TYR HA H 4.64 . 1 114 . 17 TYR HB2 H 3.21 . 2 115 . 17 TYR HB3 H 2.79 . 2 116 . 17 TYR HD1 H 7.23 . 1 117 . 17 TYR HD2 H 7.23 . 1 118 . 17 TYR HE1 H 6.77 . 1 119 . 17 TYR HE2 H 6.77 . 1 120 . 18 GLY H H 7.90 . 1 121 . 18 GLY HA2 H 3.74 . 2 122 . 18 GLY HA3 H 3.83 . 2 stop_ save_ ######################## # Coupling constants # ######################## save_J-values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name NOVISPIRIN-2 _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHAHB 7 THR HA 7 THR HB 3.6 . . 1.0 2 3JHNHA 9 LYS H 9 LYS HA 3.8 . . 1.0 3 3JHNHA 11 ILE H 11 ILE HA 7.6 . . 1.0 4 3JHNHA 12 HIS H 12 HIS HA 2.9 . . 1.0 5 3JHAHB 13 ILE HA 13 ILE HB 8.2 . . 1.0 6 3JHNHA 14 ILE H 14 ILE HA 7.3 . . 1.0 7 3JHNHA 17 TYR H 17 TYR HA 10.7 . . 1.0 stop_ save_