data_19883 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; peptoid analogue of maculatin G15 - peptoid trans-Nleu at position 13 ; _BMRB_accession_number 19883 _BMRB_flat_file_name bmr19883.str _Entry_type original _Submission_date 2014-03-29 _Accession_date 2014-03-29 _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 Uggerhoej Lars E. . 2 Guentert Peter . . 3 Wimmer Reinhard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 107 "13C chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-07-16 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19856 'maculatin G15 with peptoid residue at position 11' 19882 'identical peptide sequence, but with cis-peptide bond at the peptoid residue' stop_ _Original_release_date 2014-07-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural features of peptoid-peptide hybrids in lipid-water interfaces' _Citation_status 'in preparation' _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 Uggerhoej Lars E. . 2 Munk Jens K. . 3 Hansen Paul R. . 4 Guentert Peter . . 5 Wimmer Reinhard . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'peptoid analogue of maculatin G15 - peptoid trans-Nleu at position 13' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 entity _Molecular_mass 1989.375 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; GLFGVLAKVAAHXVGAIAEH FX ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 PHE 4 GLY 5 VAL 6 LEU 7 ALA 8 LYS 9 VAL 10 ALA 11 ALA 12 HIS 13 I4G 14 VAL 15 GLY 16 ALA 17 ILE 18 ALA 19 GLU 20 HIS 21 PHE 22 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 19882 entity 95.45 22 100.00 100.00 1.33e-02 PDB 2MN8 "Nmr Structure Of A Peptoid Analogue Of Maculatin G15 Containing Cis- Nleu At Position 13" 95.45 22 100.00 100.00 1.33e-02 PDB 2MN9 "Peptoid Analogue Of Maculatin G15 - Peptoid Trans-nleu At Position 13" 95.45 22 100.00 100.00 1.33e-02 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_I4G _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-(2-methylpropyl)glycine _BMRB_code I4G _PDB_code I4G _Standard_residue_derivative . _Molecular_mass 131.173 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H2 H2 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HD13 HD13 H . 0 . ? HD11 HD11 H . 0 . ? HD12 HD12 H . 0 . ? HD23 HD23 H . 0 . ? HD22 HD22 H . 0 . ? HD21 HD21 H . 0 . ? HA2 HA2 H . 0 . ? HA3 HA3 H . 0 . ? HXT HXT 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 CD2 CG ? ? SING OXT C ? ? SING CB CG ? ? SING CB N ? ? SING CG CD1 ? ? SING N CA ? ? DOUB C O ? ? SING C CA ? ? SING N H2 ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG HG ? ? SING CD1 HD13 ? ? SING CD1 HD11 ? ? SING CD1 HD12 ? ? SING CD2 HD23 ? ? SING CD2 HD22 ? ? SING CD2 HD21 ? ? SING CA HA2 ? ? SING CA HA3 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 HN1 ? ? SING N HN2 ? ? 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 'brown-spotted treefrog' 95132 Eukaryota Metazoa Litoria genimacula 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 . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 3 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' SDS 150 mM [U-2H] 'potassium phosphate' 10 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'torsion angle constraints from chemical shifts' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'Centre for Biomolecular Magnetic Resonance, Frankfurt, Germany' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'Centre for Biomolecular Magnetic Resonance, Frankfurt, Germany' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 310.1 . K 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 water C 13 protons ppm 4.63 internal indirect . . . 0.25144954 water H 1 protons ppm 4.63 internal direct . . . 1 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_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' 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 entity _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 2 LEU HA H 4.035 0.020 1 2 2 2 LEU HB2 H 1.526 0.020 2 3 2 2 LEU HB3 H 1.427 0.020 2 4 2 2 LEU HG H 1.437 0.020 1 5 2 2 LEU HD1 H 0.847 0.020 2 6 2 2 LEU HD2 H 0.771 0.020 2 7 2 2 LEU CA C 57.741 0.020 1 8 2 2 LEU CB C 42.554 0.020 1 9 2 2 LEU CG C 27.062 0.020 1 10 2 2 LEU CD2 C 24.858 0.020 2 11 3 3 PHE H H 8.09 0.020 1 12 3 3 PHE HA H 4.389 0.020 1 13 3 3 PHE HB2 H 3.222 0.020 2 14 3 3 PHE HB3 H 3.121 0.020 2 15 3 3 PHE HD1 H 7.269 0.020 3 16 3 3 PHE HD2 H 7.269 0.020 3 17 3 3 PHE HE1 H 7.168 0.020 3 18 3 3 PHE HE2 H 7.168 0.020 3 19 3 3 PHE HZ H 7.425 0.020 1 20 3 3 PHE CA C 60.216 0.020 1 21 3 3 PHE CB C 38.25 0.020 1 22 3 3 PHE CD1 C 131.279 0.020 3 23 3 3 PHE CE1 C 129.332 0.020 3 24 3 3 PHE CZ C 132.324 0.020 1 25 4 4 GLY H H 8.07 0.020 1 26 4 4 GLY HA2 H 4.019 0.020 2 27 4 4 GLY HA3 H 3.913 0.020 2 28 4 4 GLY CA C 46.793 0.020 1 29 5 5 VAL H H 7.761 0.020 1 30 5 5 VAL HA H 3.804 0.020 1 31 5 5 VAL HB H 2.237 0.020 1 32 5 5 VAL HG1 H 1.069 0.020 2 33 5 5 VAL HG2 H 0.959 0.020 2 34 5 5 VAL CA C 65.716 0.020 1 35 5 5 VAL CB C 32.059 0.020 1 36 5 5 VAL CG1 C 22.452 0.020 2 37 5 5 VAL CG2 C 21.475 0.020 2 38 6 6 LEU H H 7.942 0.020 1 39 6 6 LEU HA H 4.053 0.020 1 40 6 6 LEU HB2 H 1.841 0.020 2 41 6 6 LEU HB3 H 1.55 0.020 2 42 6 6 LEU HG H 1.824 0.020 1 43 6 6 LEU HD1 H 0.886 0.020 2 44 6 6 LEU HD2 H 0.841 0.020 2 45 6 6 LEU CA C 54.653 0.020 1 46 6 6 LEU CB C 41.244 0.020 1 47 6 6 LEU CG C 27.019 0.020 1 48 6 6 LEU CD1 C 25.441 0.020 2 49 7 7 ALA H H 7.83 0.020 1 50 7 7 ALA HA H 4.102 0.020 1 51 7 7 ALA HB H 1.432 0.020 1 52 7 7 ALA CA C 54.298 0.020 1 53 7 7 ALA CB C 18.412 0.020 1 54 8 8 LYS H H 7.6 0.020 1 55 8 8 LYS HA H 4.182 0.020 1 56 8 8 LYS HB2 H 1.986 0.020 2 57 8 8 LYS HB3 H 1.986 0.020 2 58 8 8 LYS HG2 H 1.608 0.020 2 59 8 8 LYS HG3 H 1.491 0.020 2 60 8 8 LYS HD2 H 1.717 0.020 2 61 8 8 LYS HD3 H 1.717 0.020 2 62 8 8 LYS HE2 H 3.011 0.020 2 63 8 8 LYS HE3 H 3.011 0.020 2 64 8 8 LYS CA C 57.923 0.020 1 65 8 8 LYS CB C 32.826 0.020 1 66 8 8 LYS CG C 25.296 0.020 1 67 8 8 LYS CD C 29.238 0.020 1 68 8 8 LYS CE C 42.363 0.020 1 69 9 9 VAL H H 7.62 0.020 1 70 9 9 VAL HA H 3.991 0.020 1 71 9 9 VAL HB H 2.276 0.020 1 72 9 9 VAL HG1 H 1.036 0.020 2 73 9 9 VAL HG2 H 0.993 0.020 2 74 9 9 VAL CA C 64.403 0.020 1 75 9 9 VAL CB C 32.244 0.020 1 76 9 9 VAL CG1 C 21.477 0.020 2 77 9 9 VAL CG2 C 20.678 0.020 2 78 10 10 ALA H H 8.085 0.020 1 79 10 10 ALA HA H 4.22 0.020 1 80 10 10 ALA HB H 1.414 0.020 1 81 10 10 ALA CA C 53.2 0.020 1 82 10 10 ALA CB C 18.992 0.020 1 83 11 11 ALA H H 7.386 0.020 1 84 11 11 ALA HA H 4.259 0.020 1 85 11 11 ALA HB H 1.316 0.020 1 86 11 11 ALA CA C 54.466 0.020 1 87 11 11 ALA CB C 19.532 0.020 1 88 12 12 HIS H H 8.042 0.020 1 89 12 12 HIS HA H 5.038 0.020 1 90 12 12 HIS HB2 H 3.263 0.020 2 91 12 12 HIS HB3 H 3.168 0.020 2 92 12 12 HIS HD2 H 7.34 0.020 1 93 12 12 HIS CA C 52.542 0.020 1 94 12 12 HIS CB C 29.82 0.020 1 95 13 13 I4G CA C 53.213 0.020 1 96 13 13 I4G CB C 59.297 0.020 1 97 13 13 I4G CD1 C 22.141 0.020 2 98 13 13 I4G CD2 C 24.448 0.020 2 99 13 13 I4G CG C 30.152 0.020 1 100 13 13 I4G HA2 H 4.262 0.020 2 101 13 13 I4G HA3 H 4.191 0.020 2 102 13 13 I4G HB H 3.262 0.020 2 103 13 13 I4G HD H 0.898 0.020 2 104 13 13 I4G HG H 1.899 0.020 1 105 14 14 VAL H H 8.167 0.020 1 106 14 14 VAL HA H 4.126 0.020 1 107 14 14 VAL HB H 2.281 0.020 1 108 14 14 VAL HG1 H 0.993 0.020 2 109 14 14 VAL HG2 H 0.993 0.020 2 110 14 14 VAL CA C 63.419 0.020 1 111 14 14 VAL CB C 32.223 0.020 1 112 14 14 VAL CG1 C 21.622 0.020 2 113 15 15 GLY H H 8.506 0.020 1 114 15 15 GLY HA2 H 4.046 0.020 2 115 15 15 GLY HA3 H 3.954 0.020 2 116 15 15 GLY CA C 46.582 0.020 1 117 16 16 ALA H H 7.936 0.020 1 118 16 16 ALA HA H 4.266 0.020 1 119 16 16 ALA HB H 1.459 0.020 1 120 16 16 ALA CA C 54.468 0.020 1 121 16 16 ALA CB C 19.064 0.020 1 122 17 17 ILE H H 7.934 0.020 1 123 17 17 ILE HA H 3.822 0.020 1 124 17 17 ILE HB H 2.138 0.020 1 125 17 17 ILE HG12 H 1.747 0.020 2 126 17 17 ILE HG13 H 1.201 0.020 2 127 17 17 ILE HG2 H 1.017 0.020 1 128 17 17 ILE HD1 H 0.915 0.020 1 129 17 17 ILE CA C 64.801 0.020 1 130 17 17 ILE CB C 37.562 0.020 1 131 17 17 ILE CG1 C 28.994 0.020 1 132 18 18 ALA H H 8.147 0.020 1 133 18 18 ALA HA H 4.089 0.020 1 134 18 18 ALA HB H 1.484 0.020 1 135 18 18 ALA CA C 55.146 0.020 1 136 18 18 ALA CB C 18.347 0.020 1 137 19 19 GLU H H 7.911 0.020 1 138 19 19 GLU HA H 4.048 0.020 1 139 19 19 GLU HB2 H 2.018 0.020 2 140 19 19 GLU HB3 H 1.99 0.020 2 141 19 19 GLU HG2 H 2.271 0.020 2 142 19 19 GLU HG3 H 2.208 0.020 2 143 19 19 GLU CA C 58.366 0.020 1 144 19 19 GLU CB C 29.668 0.020 1 145 19 19 GLU CG C 36.088 0.020 1 146 20 20 HIS H H 7.811 0.020 1 147 20 20 HIS HA H 4.279 0.020 1 148 20 20 HIS HB2 H 2.989 0.020 2 149 20 20 HIS HB3 H 2.989 0.020 2 150 20 20 HIS HD2 H 6.363 0.020 1 151 20 20 HIS CA C 57.953 0.020 1 152 20 20 HIS CB C 28.968 0.020 1 153 21 21 PHE H H 7.797 0.020 1 154 21 21 PHE HA H 4.524 0.020 1 155 21 21 PHE HB2 H 3.327 0.020 2 156 21 21 PHE HB3 H 2.866 0.020 2 157 21 21 PHE HD1 H 7.441 0.020 3 158 21 21 PHE HD2 H 7.441 0.020 3 159 21 21 PHE HE1 H 7.291 0.020 3 160 21 21 PHE HE2 H 7.291 0.020 3 161 21 21 PHE HZ H 7.17 0.020 1 162 21 21 PHE CB C 40.468 0.020 1 163 21 21 PHE CD2 C 132.36 0.020 3 164 21 21 PHE CE2 C 131.279 0.020 3 165 21 21 PHE CZ C 129.332 0.020 1 166 22 22 NH2 HN1 H 7.303 0.020 2 167 22 22 NH2 HN2 H 7.001 0.020 2 stop_ save_