data_7282 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Design of a-helical peptide based on conformationally restricted libraries ; _BMRB_accession_number 7282 _BMRB_flat_file_name bmr7282.str _Entry_type original _Submission_date 2006-08-31 _Accession_date 2006-08-31 _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 Pantoja-Uceda David . . 2 Pineda-Lucena Antonio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 88 "13C chemical shifts" 34 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'complete entry citation' 2008-05-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Design of a bivalent peptide with two independent elements of secondary structure able to fold autonomously' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18247449 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pantoja-Uceda David . . 2 Pastor . T. . 3 Salgado Jesus . . 4 Pineda-Lucena Antonio . . 5 Perez-Paya Enrique . . stop_ _Journal_abbreviation 'J. Pept. Sci.' _Journal_volume 14 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 845 _Page_last 854 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MHA6 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MHA6 $MH6A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MH6A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MH6A _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence SAAEAYAKRIAEAMAKG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 17 SER 2 18 ALA 3 19 ALA 4 20 GLU 5 21 ALA 6 22 TYR 7 23 ALA 8 24 LYS 9 25 ARG 10 26 ILE 11 27 ALA 12 28 GLU 13 29 ALA 14 30 MET 15 31 ALA 16 32 LYS 17 33 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 7283 MHB4A 100.00 33 100.00 100.00 1.59e+00 BMRB 7284 MHB8A 100.00 37 100.00 100.00 1.29e+00 PDB 2I9M "Design Of A-Helix Based On Conformationally Restricted Libraries" 100.00 17 100.00 100.00 2.05e+00 PDB 2I9N "Design Of Bivalent Miniprotein Consisting Of Two Independent Elements, A B-Hairpin Peptide And A-Helix Peptide, Tethered By Fou" 100.00 33 100.00 100.00 1.53e+00 PDB 2I9O "Design Of Bivalent Miniprotein Consisting Of Two Independent Elements, A B-Hairpin Peptide And A-Helix Peptide, Tethered By Eig" 100.00 37 100.00 100.00 1.29e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MH6A . . . . . . 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 $MH6A '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 $MH6A 1.5 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600Mhz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV _Field_strength 600 _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_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_13C-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-HSQC' _Sample_label $sample_1 save_ save_2D_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_13C-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.1 pH temperature 283.0 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name MHA6 _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 17 1 SER H H 8.483 0.01 1 2 17 1 SER HA H 4.381 0.01 1 3 17 1 SER HB2 H 4.031 0.01 2 4 17 1 SER HB3 H 3.877 0.01 2 5 17 1 SER CA C 58.941 0.1 1 6 17 1 SER CB C 63.905 0.1 1 7 18 2 ALA H H 8.855 0.01 1 8 18 2 ALA HA H 4.220 0.01 1 9 18 2 ALA HB H 1.404 0.01 1 10 18 2 ALA CA C 54.450 0.1 1 11 19 3 ALA H H 8.407 0.01 1 12 19 3 ALA HA H 4.204 0.01 1 13 19 3 ALA HB H 1.400 0.01 1 14 19 3 ALA CA C 54.420 0.1 1 15 20 4 GLU H H 8.106 0.01 1 16 20 4 GLU HA H 4.084 0.01 1 17 20 4 GLU HB2 H 2.069 0.01 2 18 20 4 GLU HB3 H 2.024 0.01 2 19 20 4 GLU HG2 H 2.291 0.01 2 20 20 4 GLU HG3 H 2.218 0.01 2 21 20 4 GLU CA C 57.731 0.1 1 22 20 4 GLU CB C 32.631 0.1 1 23 20 4 GLU CG C 33.398 0.1 1 24 21 5 ALA H H 8.160 0.01 1 25 21 5 ALA HA H 4.105 0.01 1 26 21 5 ALA HB H 1.434 0.01 1 27 21 5 ALA CA C 54.420 0.1 1 28 22 6 TYR H H 8.186 0.01 1 29 22 6 TYR HA H 4.198 0.01 1 30 22 6 TYR HB2 H 3.101 0.01 2 31 22 6 TYR HB3 H 3.068 0.01 2 32 22 6 TYR HD1 H 7.097 0.01 1 33 22 6 TYR HD2 H 7.097 0.01 1 34 22 6 TYR HE1 H 6.756 0.01 1 35 22 6 TYR HE2 H 6.756 0.01 1 36 22 6 TYR CA C 60.493 0.1 1 37 22 6 TYR CB C 38.317 0.1 1 38 23 7 ALA H H 7.995 0.01 1 39 23 7 ALA HA H 3.964 0.01 1 40 23 7 ALA HB H 1.457 0.01 1 41 23 7 ALA CA C 54.428 0.1 1 42 24 8 LYS H H 7.979 0.01 1 43 24 8 LYS HA H 4.076 0.01 1 44 24 8 LYS HB2 H 1.833 0.01 2 45 24 8 LYS HB3 H 1.622 0.01 2 46 24 8 LYS HG2 H 1.341 0.01 1 47 24 8 LYS HG3 H 1.341 0.01 1 48 24 8 LYS HD2 H 1.495 0.01 1 49 24 8 LYS HD3 H 1.495 0.01 1 50 24 8 LYS HE2 H 2.915 0.01 1 51 24 8 LYS HE3 H 2.915 0.01 1 52 24 8 LYS CA C 58.513 0.1 1 53 24 8 LYS CB C 37.346 0.1 1 54 24 8 LYS CE C 42.074 0.1 1 55 25 9 ARG H H 7.842 0.01 1 56 25 9 ARG HA H 4.088 0.01 1 57 25 9 ARG HB2 H 1.859 0.01 2 58 25 9 ARG HB3 H 1.824 0.01 2 59 25 9 ARG HG2 H 1.689 0.01 2 60 25 9 ARG HG3 H 1.557 0.01 2 61 25 9 ARG HD2 H 3.147 0.01 1 62 25 9 ARG HD3 H 3.147 0.01 1 63 25 9 ARG HE H 7.304 0.01 1 64 25 9 ARG CA C 58.688 0.1 1 65 25 9 ARG CB C 33.398 0.1 1 66 25 9 ARG CD C 43.568 0.1 1 67 26 10 ILE H H 7.969 0.01 1 68 26 10 ILE HA H 3.789 0.01 1 69 26 10 ILE HB H 1.793 0.01 1 70 26 10 ILE HG12 H 1.183 0.01 2 71 26 10 ILE HG13 H 1.019 0.01 2 72 26 10 ILE HG2 H 0.777 0.01 1 73 26 10 ILE HD1 H 0.598 0.01 1 74 26 10 ILE CA C 62.620 0.1 1 75 26 10 ILE CB C 30.165 0.1 1 76 26 10 ILE CD1 C 11.753 0.1 1 77 27 11 ALA H H 7.955 0.01 1 78 27 11 ALA HA H 4.104 0.01 1 79 27 11 ALA HB H 1.428 0.01 1 80 27 11 ALA CA C 54.287 0.1 1 81 28 12 GLU H H 8.283 0.01 1 82 28 12 GLU HA H 4.029 0.01 1 83 28 12 GLU HB2 H 2.040 0.01 2 84 28 12 GLU HB3 H 1.978 0.01 2 85 28 12 GLU HG2 H 2.412 0.01 2 86 28 12 GLU HG3 H 2.207 0.01 2 87 28 12 GLU CA C 57.405 0.1 1 88 28 12 GLU CB C 32.746 0.1 1 89 28 12 GLU CG C 33.513 0.1 1 90 29 13 ALA H H 7.862 0.01 1 91 29 13 ALA HA H 4.160 0.01 1 92 29 13 ALA HB H 1.423 0.01 1 93 29 13 ALA C C 60.660 0.1 1 94 29 13 ALA CA C 53.651 0.1 1 95 30 14 MET H H 8.040 0.01 1 96 30 14 MET HA H 4.266 0.01 1 97 30 14 MET HB2 H 2.070 0.01 1 98 30 14 MET HB3 H 2.070 0.01 1 99 30 14 MET HG2 H 2.650 0.01 2 100 30 14 MET HG3 H 2.560 0.01 2 101 30 14 MET CA C 56.234 0.1 1 102 30 14 MET CB C 28.363 0.1 1 103 30 14 MET CG C 31.961 0.1 1 104 31 15 ALA H H 7.902 0.01 1 105 31 15 ALA HA H 4.202 0.01 1 106 31 15 ALA HB H 1.402 0.01 1 107 31 15 ALA CA C 53.047 0.1 1 108 32 16 LYS H H 8.020 0.01 1 109 32 16 LYS HA H 4.208 0.01 1 110 32 16 LYS HB2 H 1.859 0.01 2 111 32 16 LYS HB3 H 1.786 0.01 2 112 32 16 LYS HG2 H 1.490 0.01 2 113 32 16 LYS HG3 H 1.419 0.01 2 114 32 16 LYS HD2 H 1.630 0.01 1 115 32 16 LYS HD3 H 1.630 0.01 1 116 32 16 LYS CA C 56.759 0.1 1 117 32 16 LYS CB C 32.593 0.1 1 118 32 16 LYS CE C 41.920 0.1 1 119 33 17 GLY H H 8.205 0.01 1 120 33 17 GLY HA2 H 3.873 0.01 1 121 33 17 GLY HA3 H 3.873 0.01 1 122 33 17 GLY CA C 44.948 0.1 1 stop_ save_