data_6105 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Conformational and structural analysis of the equilibrium between single and double-strand beta-helix of a D,L-alternating oligonorleucine ; _BMRB_accession_number 6105 _BMRB_flat_file_name bmr6105.str _Entry_type original _Submission_date 2004-02-19 _Accession_date 2004-02-19 _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 Navarro E. . . 2 Fennude E. . . 3 Celda B. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 60 "13C chemical shifts" 10 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-11 update BMRB 'Updating non-standard residue' 2008-07-11 update BMRB 'Updating non-standard residue' 2008-03-24 update BMRB . 2004-05-15 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational and structural analysis of the equilibrium between single- and double-strand beta-helix of a D,L-alternating oligonorleucine' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14755580 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Navarro E. . . 2 Fennude E. . . 3 Celda B. . . stop_ _Journal_abbreviation Biopolymers _Journal_volume 73 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 229 _Page_last 241 _Year 2004 _Details . loop_ _Keyword Beta-helix D,L-alternating Gramicidin norleucine stop_ save_ ################################## # Molecular system description # ################################## save_system_OMe _Saveframe_category molecular_system _Mol_system_name HCO-(D-Nle-L-Nle)3-D-MeNle-L-Nle-D-Nle-L-Nle-OMe _Abbreviation_common HCO-(D-Nle-L-Nle)3-D-MeNle-L-Nle-D-Nle-L-Nle-OMe _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Delta-palutoxin IT1 chain A' $OMe 'Delta-palutoxin IT1 chain B' $OMe stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_OMe _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common OMe _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence XXXXXXXXXX loop_ _Residue_seq_code _Residue_label 1 DNE 2 NLE 3 DNE 4 NLE 5 DNE 6 NLE 7 DNM 8 NLE 9 DNE 10 NLE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NLE _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common NORLEUCINE _BMRB_code . _PDB_code NLE _Standard_residue_derivative . _Molecular_mass 131.173 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 15:46:34 2012 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 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 SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? stop_ save_ save_chem_comp_DNE _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-NORLEUCINE _BMRB_code . _PDB_code DNE _Standard_residue_derivative . _Molecular_mass 131.173 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 15:48:24 2012 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HO1 HO1 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 SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? SING OXT HO1 ? ? stop_ save_ save_chem_comp_DNM _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common N-METHYL-D-NORLEUCINE _BMRB_code . _PDB_code DNM _Standard_residue_derivative . _Molecular_mass 145.199 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 15:49:50 2012 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? OXT OXT O . 0 . ? HC1 HC1 H . 0 . ? HC2 HC2 H . 0 . ? HC3 HC3 H . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HO1 HO1 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 SING C1 N ? ? SING C1 HC1 ? ? SING C1 HC2 ? ? SING C1 HC3 ? ? SING N CA ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? SING OXT HO1 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $OMe . . . . . . 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 $OMe 'chemical synthesis' . . . . . 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 $OMe 5 mM . stop_ save_ ############################ # Computer software used # ############################ save_DISCOVER _Saveframe_category software _Name DISCOVER _Version 2.9.7 loop_ _Task refinement 'structure solution' stop_ _Details BIOSYM save_ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version . loop_ _Task collection stop_ _Details Bruker save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label $sample_1 save_ save_ROESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _Sample_label $sample_1 save_ save_2D_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 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 TMS C 13 . ppm . . . . . . TMS H 1 . ppm . . . . . . 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 'Delta-palutoxin IT1 chain A' _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 DNE H H 8.17 . 1 2 . 1 DNE HA H 4.73 . 1 3 . 1 DNE HB2 H 1.80 . 2 4 . 1 DNE HG2 H 1.78 . 2 5 . 1 DNE HD2 H 1.30 . 2 6 . 1 DNE HE1 H 0.83 . 2 7 . 1 DNE CA C 52.0 . 1 8 . 2 NLE H H 7.99 . 1 9 . 2 NLE HA H 5.01 . 1 10 . 2 NLE HB2 H 1.61 . 2 11 . 2 NLE HG2 H 1.51 . 2 12 . 2 NLE HD2 H 1.25 . 2 13 . 2 NLE HE1 H 0.78 . 2 14 . 2 NLE CA C 50.1 . 1 15 . 3 DNE H H 8.47 . 1 16 . 3 DNE HA H 4.64 . 1 17 . 3 DNE HB2 H 1.40 . 2 18 . 3 DNE HG2 H 1.63 . 2 19 . 3 DNE HD2 H 1.16 . 2 20 . 3 DNE HE1 H 0.80 . 2 21 . 3 DNE CA C 51.2 . 1 22 . 4 NLE H H 8.64 . 1 23 . 4 NLE HA H 4.51 . 1 24 . 4 NLE HB2 H 1.56 . 2 25 . 4 NLE HG2 H 1.64 . 2 26 . 4 NLE HD2 H 1.25 . 2 27 . 4 NLE HE1 H 0.81 . 2 28 . 4 NLE CA C 51.3 . 1 29 . 5 DNE H H 8.16 . 1 30 . 5 DNE HA H 4.89 . 1 31 . 5 DNE HB2 H 1.67 . 2 32 . 5 DNE HG2 H 1.67 . 2 33 . 5 DNE HD2 H 1.15 . 2 34 . 5 DNE HE1 H 0.82 . 2 35 . 5 DNE CA C 52.7 . 1 36 . 6 NLE H H 8.95 . 1 37 . 6 NLE HA H 4.93 . 1 38 . 6 NLE HB2 H 1.49 . 2 39 . 6 NLE HG2 H 1.49 . 2 40 . 6 NLE HD2 H 1.26 . 2 41 . 6 NLE HE1 H 0.79 . 2 42 . 6 NLE CA C 47.7 . 1 43 . 7 DNM HA H 5.02 . 1 44 . 7 DNM HB2 H 1.87 . 2 45 . 7 DNM HG2 H 1.39 . 2 46 . 7 DNM HD2 H 1.28 . 1 47 . 7 DNM HD3 H 1.14 . 1 48 . 7 DNM HE1 H 0.80 . 2 49 . 7 DNM CA C 55.8 . 1 50 . 8 NLE H H 9.29 . 1 51 . 8 NLE HA H 4.38 . 1 52 . 8 NLE HB2 H 1.56 . 2 53 . 8 NLE HG2 H 1.64 . 2 54 . 8 NLE HD2 H 1.22 . 2 55 . 8 NLE HE1 H 0.80 . 2 56 . 8 NLE CA C 52.1 . 1 57 . 9 DNE H H 6.64 . 1 58 . 9 DNE HA H 4.71 . 1 59 . 9 DNE HB2 H 1.70 . 2 60 . 9 DNE HG2 H 1.61 . 2 61 . 9 DNE HD2 H 1.29 . 2 62 . 9 DNE HE1 H 0.83 . 2 63 . 9 DNE CA C 51.5 . 1 64 . 10 NLE H H 8.64 . 1 65 . 10 NLE HA H 4.43 . 1 66 . 10 NLE HB2 H 1.66 . 2 67 . 10 NLE HG2 H 1.73 . 2 68 . 10 NLE HD2 H 1.27 . 2 69 . 10 NLE HE1 H 0.83 . 2 70 . 10 NLE CA C 51.0 . 1 stop_ save_