data_15748 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; D,L-Peptide Foldamers: A Beta-Hairpin/Beta-Helical Structure in Methanol ; _BMRB_accession_number 15748 _BMRB_flat_file_name bmr15748.str _Entry_type new _Submission_date 2008-05-02 _Accession_date 2008-05-02 _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 Clark Thomas T.C. . 2 Kulp John J.K. III 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" 20 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'update entity name' 2009-11-11 update BMRB 'complete entry citation' 2009-09-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15749 'Same protein in PBS Buffer and 90% H2O/10% D2O' stop_ save_ ############################# # Citation for this entry # ############################# save_JACS_Article _Saveframe_category entry_citation _Citation_full . _Citation_title 'Engineering a beta-Helical d,l-Peptide for Folding in Polar Media' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19784965 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kulp John L. III 2 Clark Thomas D. . stop_ _Journal_abbreviation Chemistry _Journal_volume 15 _Journal_issue 44 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11867 _Page_last 11877 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'D,L-Peptide Foldamers' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Beta-Hairpin/Beta-Helical Structure' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Beta-Hairpin/Beta-Helical Structure' _Molecular_mass 2238.646 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; LEVRLTATVPGAELKVTLTA PG ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 GLU 3 VAL 4 ARG 5 LEU 6 THR 7 ALA 8 THR 9 VAL 10 PRO 11 GLY 12 ALA 13 GLU 14 LEU 15 LYS 16 VAL 17 THR 18 LEU 19 THR 20 ALA 21 PRO 22 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 15749 PBS 100.00 22 100.00 100.00 3.29e-04 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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 $entity 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'methanol d3 (CD3OH, 99.8 atom % D, Sigma-Aldrich)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2.5 mM [U-13C] CD3OH 100 'v/v %' . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_ECOSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ECOSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'methanol d3 (CD3OH, 99.8 atom % D, Sigma-Aldrich)' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 . K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Beta-Hairpin/Beta-Helical Structure' _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 1 LEU H H 7.43 0.01 1 2 1 1 LEU HA H 4.88 0.01 1 3 1 1 LEU HB2 H 1.59 0.01 2 4 1 1 LEU HB3 H 1.78 0.01 2 5 1 1 LEU HD1 H 0.84 0.01 2 6 1 1 LEU HD2 H 0.88 0.01 2 7 1 1 LEU HG H 1.38 0.01 1 8 2 2 GLU H H 8.85 0.01 1 9 2 2 GLU HA H 4.76 0.01 1 10 2 2 GLU HB2 H 2.29 0.01 2 11 2 2 GLU HB3 H 2.29 0.01 2 12 2 2 GLU HG2 H 1.99 0.01 2 13 2 2 GLU HG3 H 1.99 0.01 2 14 3 3 VAL H H 8.85 0.01 1 15 3 3 VAL HA H 4.62 0.01 1 16 3 3 VAL HB H 1.94 0.01 1 17 3 3 VAL HG1 H 0.95 0.01 2 18 3 3 VAL HG2 H 1.05 0.01 2 19 4 4 ARG H H 8.01 0.01 1 20 4 4 ARG HA H 4.95 0.01 1 21 4 4 ARG HB2 H 1.73 0.01 1 22 4 4 ARG HB3 H 1.81 0.01 1 23 4 4 ARG HD2 H 3.15 0.01 1 24 4 4 ARG HD3 H 3.27 0.01 1 25 4 4 ARG HE H 7.46 0.01 1 26 4 4 ARG HG2 H 1.60 0.01 2 27 4 4 ARG HG3 H 1.60 0.01 2 28 4 4 ARG HH11 H 6.27 0.01 2 29 4 4 ARG HH12 H 6.27 0.01 2 30 4 4 ARG HH21 H 6.27 0.01 2 31 4 4 ARG HH22 H 6.27 0.01 2 32 5 5 LEU H H 8.59 0.01 1 33 5 5 LEU HA H 5.21 0.01 1 34 5 5 LEU HB2 H 1.70 0.01 2 35 5 5 LEU HB3 H 1.70 0.01 2 36 5 5 LEU HD1 H 0.94 0.01 2 37 5 5 LEU HD2 H 0.94 0.01 2 38 5 5 LEU HG H 1.67 0.01 1 39 6 6 THR H H 9.19 0.01 1 40 6 6 THR HA H 4.67 0.01 1 41 6 6 THR HB H 4.37 0.01 1 42 6 6 THR HG2 H 1.18 0.01 1 43 7 7 ALA H H 8.64 0.01 1 44 7 7 ALA HA H 4.63 0.01 1 45 7 7 ALA HB H 1.34 0.01 1 46 8 8 THR H H 8.14 0.01 1 47 8 8 THR HA H 4.95 0.01 1 48 8 8 THR HB H 4.28 0.01 1 49 8 8 THR HG2 H 1.12 0.01 1 50 9 9 VAL H H 9.01 0.01 1 51 9 9 VAL HA H 4.87 0.01 1 52 9 9 VAL HB H 2.10 0.01 1 53 10 10 PRO HA H 4.38 0.01 1 54 10 10 PRO HB2 H 2.07 0.01 2 55 10 10 PRO HB3 H 2.07 0.01 2 56 10 10 PRO HD2 H 3.77 0.01 2 57 10 10 PRO HD3 H 3.77 0.01 2 58 10 10 PRO HG2 H 1.98 0.01 2 59 10 10 PRO HG3 H 1.98 0.01 2 60 11 11 GLY H H 7.90 0.01 1 61 11 11 GLY HA2 H 3.43 0.01 1 62 11 11 GLY HA3 H 3.93 0.01 1 63 12 12 ALA H H 7.65 0.01 1 64 12 12 ALA HA H 4.87 0.01 1 65 12 12 ALA HB H 1.33 0.01 1 66 13 13 GLU H H 8.75 0.01 1 67 13 13 GLU HA H 4.74 0.01 1 68 13 13 GLU HB2 H 2.13 0.01 1 69 13 13 GLU HB3 H 2.40 0.01 1 70 13 13 GLU HG2 H 1.94 0.01 2 71 13 13 GLU HG3 H 1.94 0.01 2 72 14 14 LEU H H 8.69 0.01 1 73 14 14 LEU HA H 5.18 0.01 1 74 14 14 LEU HB2 H 1.52 0.01 2 75 14 14 LEU HB3 H 1.52 0.01 2 76 14 14 LEU HD1 H 0.84 0.01 2 77 14 14 LEU HD2 H 0.89 0.01 2 78 14 14 LEU HG H 1.42 0.01 1 79 15 15 LYS H H 8.07 0.01 1 80 15 15 LYS HA H 4.84 0.01 1 81 15 15 LYS HB2 H 1.66 0.01 2 82 15 15 LYS HB3 H 1.66 0.01 2 83 15 15 LYS HD2 H 1.50 0.01 2 84 15 15 LYS HD3 H 1.50 0.01 2 85 15 15 LYS HE2 H 2.82 0.01 2 86 15 15 LYS HE3 H 2.82 0.01 2 87 15 15 LYS HG2 H 1.31 0.01 2 88 15 15 LYS HG3 H 1.31 0.01 2 89 15 15 LYS HZ H 7.77 0.01 1 90 16 16 VAL H H 8.60 0.01 1 91 16 16 VAL HA H 4.21 0.01 1 92 16 16 VAL HB H 2.17 0.01 1 93 16 16 VAL HG1 H 1.02 0.01 2 94 16 16 VAL HG2 H 1.15 0.01 2 95 17 17 THR H H 9.03 0.01 1 96 17 17 THR HA H 4.75 0.01 1 97 17 17 THR HB H 4.12 0.01 1 98 17 17 THR HG2 H 1.20 0.01 1 99 18 18 LEU H H 8.97 0.01 1 100 18 18 LEU HA H 4.63 0.01 1 101 18 18 LEU HB2 H 1.54 0.01 2 102 18 18 LEU HB3 H 1.54 0.01 2 103 18 18 LEU HD1 H 0.93 0.01 2 104 18 18 LEU HD2 H 0.93 0.01 2 105 18 18 LEU HG H 1.63 0.01 1 106 19 19 THR H H 7.89 0.01 1 107 19 19 THR HA H 5.11 0.01 1 108 19 19 THR HB H 4.24 0.01 1 109 19 19 THR HG2 H 1.12 0.01 1 110 20 20 ALA H H 8.40 0.01 1 111 20 20 ALA HA H 4.59 0.01 1 112 20 20 ALA HB H 1.43 0.01 1 113 21 21 PRO HA H 4.34 0.01 1 114 21 21 PRO HB2 H 2.08 0.01 2 115 21 21 PRO HB3 H 2.08 0.01 2 116 21 21 PRO HD2 H 3.75 0.01 2 117 21 21 PRO HD3 H 3.75 0.01 2 118 21 21 PRO HG2 H 1.98 0.01 2 119 21 21 PRO HG3 H 1.98 0.01 2 120 22 22 GLY H H 8.00 0.01 1 121 22 22 GLY HA2 H 3.74 0.01 1 122 22 22 GLY HA3 H 3.96 0.01 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D DQF-COSY' '2D ECOSY' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Beta-Hairpin/Beta-Helical Structure' _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 3JHNHA 1 LEU H 1 LEU HA 8.8 . . . 2 3JHNHA 2 GLU H 2 GLU HA 8.0 . . . 3 3JHNHA 3 VAL H 3 VAL HA 8.1 . . . 4 3JHNHA 4 ARG H 4 ARG HA 7.9 . . . 5 3JHNHA 5 LEU H 5 LEU HA 9.7 . . . 6 3JHNHA 6 THR H 6 THR HA 8.7 . . . 7 3JHNHA 7 ALA H 7 ALA HA 8.9 . . . 8 3JHNHA 8 THR H 8 THR HA 9.5 . . . 9 3JHNHA 9 VAL H 9 VAL HA 7.9 . . . 10 3JHNHA 11 GLY H 11 GLY HA 5.8 . . . 11 3JHNHA 12 ALA H 12 ALA HA 8.8 . . . 12 3JHNHA 13 GLU H 13 GLU HA 8.3 . . . 13 3JHNHA 14 LEU H 14 LEU HA 9.1 . . . 14 3JHNHA 15 LYS H 15 LYS HA 9.6 . . . 15 3JHNHA 16 VAL H 16 VAL HA 9.0 . . . 16 3JHNHA 17 THR H 17 THR HA 7.9 . . . 17 3JHNHA 18 LEU H 18 LEU HA 8.6 . . . 18 3JHNHA 19 THR H 19 THR HA 8.5 . . . 19 3JHNHA 20 ALA H 20 ALA HA 5.9 . . . 20 3JHNHA 22 GLY H 22 GLY HA 6.5 . . . stop_ save_