data_7283 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The design of the beta-harpin and a-helix tethered by a 4Gly linker using conformationally restricted libraries ; _BMRB_accession_number 7283 _BMRB_flat_file_name bmr7283.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" 159 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 MHB4A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MHB4A $MHB4A 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_MHB4A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MHB4A _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; RGKWTYNGITYEGGGGSAAE AYAKRIAEAMAKG ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 GLY 3 LYS 4 TRP 5 THR 6 TYR 7 ASN 8 GLY 9 ILE 10 THR 11 TYR 12 GLU 13 GLY 14 GLY 15 GLY 16 GLY 17 SER 18 ALA 19 ALA 20 GLU 21 ALA 22 TYR 23 ALA 24 LYS 25 ARG 26 ILE 27 ALA 28 GLU 29 ALA 30 MET 31 ALA 32 LYS 33 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MHB4A . . . . . . 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 $MHB4A '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 $MHB4A 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_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_ ####################### # 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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 MHB4A _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 GLY H H 8.778 0.01 1 2 2 2 GLY HA2 H 3.861 0.01 2 3 2 2 GLY HA3 H 3.993 0.01 2 4 3 3 LYS H H 8.328 0.01 1 5 3 3 LYS HA H 4.481 0.01 1 6 3 3 LYS HB2 H 1.586 0.01 2 7 3 3 LYS HB3 H 1.497 0.01 2 8 3 3 LYS HG2 H 1.257 0.01 2 9 3 3 LYS HG3 H 1.193 0.01 2 10 3 3 LYS HE2 H 2.813 0.01 1 11 3 3 LYS HE3 H 2.813 0.01 1 12 4 4 TRP H H 8.544 0.01 1 13 4 4 TRP HA H 4.784 0.01 1 14 4 4 TRP HB2 H 3.167 0.01 1 15 4 4 TRP HB3 H 3.167 0.01 1 16 4 4 TRP HD1 H 7.080 0.01 1 17 4 4 TRP HE1 H 9.991 0.01 1 18 4 4 TRP HE3 H 7.441 0.01 1 19 4 4 TRP HZ2 H 7.181 0.01 1 20 4 4 TRP HZ3 H 6.878 0.01 1 21 4 4 TRP HH2 H 6.869 0.01 1 22 5 5 THR H H 8.233 0.01 1 23 5 5 THR HA H 4.787 0.01 1 24 5 5 THR HB H 3.821 0.01 1 25 5 5 THR HG2 H 0.946 0.01 1 26 6 6 TYR H H 8.656 0.01 1 27 6 6 TYR HA H 4.480 0.01 1 28 6 6 TYR HB2 H 2.935 0.01 2 29 6 6 TYR HB3 H 2.809 0.01 2 30 6 6 TYR HD1 H 7.075 0.01 1 31 6 6 TYR HD2 H 7.075 0.01 1 32 6 6 TYR HE1 H 6.729 0.01 1 33 6 6 TYR HE2 H 6.729 0.01 1 34 7 7 ASN H H 8.774 0.01 1 35 7 7 ASN HA H 4.288 0.01 1 36 7 7 ASN HB2 H 2.790 0.01 2 37 7 7 ASN HB3 H 2.333 0.01 2 38 7 7 ASN HD21 H 7.453 0.01 2 39 7 7 ASN HD22 H 6.771 0.01 2 40 8 8 GLY H H 7.958 0.01 1 41 8 8 GLY HA2 H 3.524 0.01 2 42 8 8 GLY HA3 H 3.918 0.01 2 43 9 9 ILE H H 7.823 0.01 1 44 9 9 ILE HA H 4.100 0.01 1 45 9 9 ILE HB H 1.775 0.01 1 46 9 9 ILE HG12 H 1.037 0.01 2 47 9 9 ILE HG13 H 1.343 0.01 2 48 9 9 ILE HG2 H 0.751 0.01 1 49 9 9 ILE HD1 H 0.485 0.01 1 50 10 10 THR H H 8.359 0.01 1 51 10 10 THR HA H 4.471 0.01 1 52 10 10 THR HB H 3.875 0.01 1 53 10 10 THR HG2 H 1.008 0.01 1 54 11 11 TYR H H 8.760 0.01 1 55 11 11 TYR HA H 4.440 0.01 1 56 11 11 TYR HB2 H 2.677 0.01 2 57 11 11 TYR HB3 H 2.121 0.01 2 58 11 11 TYR HD1 H 6.766 0.01 1 59 11 11 TYR HD2 H 6.766 0.01 1 60 11 11 TYR HE1 H 6.636 0.01 1 61 11 11 TYR HE2 H 6.636 0.01 1 62 12 12 GLU H H 8.518 0.01 1 63 12 12 GLU HA H 4.308 0.01 1 64 12 12 GLU HB2 H 1.970 0.01 2 65 12 12 GLU HB3 H 1.801 0.01 2 66 12 12 GLU HG2 H 2.142 0.01 1 67 12 12 GLU HG3 H 2.142 0.01 1 68 13 13 GLY H H 8.155 0.01 1 69 13 13 GLY HA2 H 3.920 0.01 1 70 13 13 GLY HA3 H 3.920 0.01 1 71 17 17 SER H H 8.441 0.01 1 72 17 17 SER HA H 4.334 0.01 1 73 17 17 SER HB2 H 3.984 0.01 2 74 17 17 SER HB3 H 3.866 0.01 2 75 18 18 ALA H H 8.706 0.01 1 76 18 18 ALA HA H 4.168 0.01 1 77 18 18 ALA HB H 1.380 0.01 1 78 19 19 ALA H H 8.267 0.01 1 79 19 19 ALA HA H 4.149 0.01 1 80 19 19 ALA HB H 1.388 0.01 1 81 20 20 GLU H H 8.097 0.01 1 82 20 20 GLU HA H 4.028 0.01 1 83 20 20 GLU HB2 H 1.998 0.01 1 84 20 20 GLU HB3 H 1.998 0.01 1 85 20 20 GLU HG2 H 2.273 0.01 2 86 20 20 GLU HG3 H 2.192 0.01 2 87 21 21 ALA H H 8.098 0.01 1 88 21 21 ALA HA H 4.086 0.01 1 89 21 21 ALA HB H 1.413 0.01 1 90 22 22 TYR H H 8.157 0.01 1 91 22 22 TYR HA H 4.155 0.01 1 92 22 22 TYR HB2 H 3.064 0.01 1 93 22 22 TYR HB3 H 3.064 0.01 1 94 22 22 TYR HD1 H 7.068 0.01 1 95 22 22 TYR HD2 H 7.068 0.01 1 96 22 22 TYR HE1 H 6.725 0.01 1 97 22 22 TYR HE2 H 6.725 0.01 1 98 23 23 ALA H H 7.982 0.01 1 99 23 23 ALA HA H 3.928 0.01 1 100 23 23 ALA HB H 1.443 0.01 1 101 24 24 LYS H H 7.956 0.01 1 102 24 24 LYS HA H 4.048 0.01 1 103 24 24 LYS HB3 H 1.594 0.01 2 104 24 24 LYS HG2 H 1.314 0.01 1 105 24 24 LYS HG3 H 1.314 0.01 1 106 24 24 LYS HD2 H 1.470 0.01 1 107 24 24 LYS HD3 H 1.470 0.01 1 108 24 24 LYS HE2 H 2.890 0.01 1 109 24 24 LYS HE3 H 2.890 0.01 1 110 25 25 ARG H H 7.809 0.01 1 111 25 25 ARG HA H 4.057 0.01 1 112 25 25 ARG HB2 H 1.838 0.01 2 113 25 25 ARG HB3 H 1.798 0.01 2 114 25 25 ARG HG2 H 1.671 0.01 2 115 25 25 ARG HG3 H 1.532 0.01 2 116 25 25 ARG HD2 H 3.119 0.01 1 117 25 25 ARG HD3 H 3.119 0.01 1 118 25 25 ARG HE H 7.293 0.01 1 119 26 26 ILE H H 7.953 0.01 1 120 26 26 ILE HA H 3.749 0.01 1 121 26 26 ILE HB H 1.768 0.01 1 122 26 26 ILE HG12 H 0.983 0.01 2 123 26 26 ILE HG13 H 1.145 0.01 2 124 26 26 ILE HG2 H 0.749 0.01 1 125 26 26 ILE HD1 H 0.564 0.01 1 126 27 27 ALA H H 7.929 0.01 1 127 27 27 ALA HA H 4.069 0.01 1 128 27 27 ALA HB H 1.398 0.01 1 129 28 28 GLU H H 8.259 0.01 1 130 28 28 GLU HA H 4.000 0.01 1 131 28 28 GLU HB2 H 2.025 0.01 2 132 28 28 GLU HB3 H 1.960 0.01 2 133 28 28 GLU HG2 H 2.398 0.01 2 134 28 28 GLU HG3 H 2.184 0.01 2 135 29 29 ALA H H 7.823 0.01 1 136 29 29 ALA HA H 4.142 0.01 1 137 29 29 ALA HB H 1.403 0.01 1 138 30 30 MET H H 8.027 0.01 1 139 30 30 MET HA H 4.239 0.01 1 140 30 30 MET HB2 H 2.050 0.01 1 141 30 30 MET HB3 H 2.050 0.01 1 142 30 30 MET HG2 H 2.629 0.01 2 143 30 30 MET HG3 H 2.533 0.01 2 144 31 31 ALA H H 7.863 0.01 1 145 31 31 ALA HA H 4.176 0.01 1 146 31 31 ALA HB H 1.389 0.01 1 147 32 32 LYS H H 7.990 0.01 1 148 32 32 LYS HA H 4.184 0.01 1 149 32 32 LYS HB2 H 1.841 0.01 2 150 32 32 LYS HB3 H 1.775 0.01 2 151 32 32 LYS HG2 H 1.475 0.01 2 152 32 32 LYS HG3 H 1.398 0.01 2 153 32 32 LYS HD2 H 1.616 0.01 1 154 32 32 LYS HD3 H 1.616 0.01 1 155 32 32 LYS HE2 H 2.913 0.01 1 156 32 32 LYS HE3 H 2.913 0.01 1 157 33 33 GLY H H 8.182 0.01 1 158 33 33 GLY HA2 H 3.857 0.01 1 159 33 33 GLY HA3 H 3.857 0.01 1 stop_ save_