data_7284 ####################### # 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 7284 _BMRB_flat_file_name bmr7284.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" 157 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 MHB8A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MHB8A $MHB8A 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_MHB8A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MHB8A _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; RGKWTYNGITYEGGGGGGGG SAAEAYAKRIAEAMAKG ; 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 GLY 18 GLY 19 GLY 20 GLY 21 SER 22 ALA 23 ALA 24 GLU 25 ALA 26 TYR 27 ALA 28 LYS 29 ARG 30 ILE 31 ALA 32 GLU 33 ALA 34 MET 35 ALA 36 LYS 37 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 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 3.51e-14 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MHB8A . . . . . . 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 $MHB8A '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 $MHB8A 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 MHB8A _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 HA3 H 3.989 0.01 2 2 3 3 LYS H H 8.328 0.01 1 3 3 3 LYS HA H 4.479 0.01 1 4 3 3 LYS HB2 H 1.585 0.01 2 5 3 3 LYS HB3 H 1.492 0.01 2 6 3 3 LYS HG2 H 1.253 0.01 2 7 3 3 LYS HG3 H 1.188 0.01 2 8 3 3 LYS HE2 H 2.808 0.01 1 9 3 3 LYS HE3 H 2.808 0.01 1 10 4 4 TRP H H 8.533 0.01 1 11 4 4 TRP HA H 4.771 0.01 1 12 4 4 TRP HB2 H 3.167 0.01 1 13 4 4 TRP HB3 H 3.167 0.01 1 14 4 4 TRP HD1 H 7.074 0.01 1 15 4 4 TRP HE1 H 9.985 0.01 1 16 4 4 TRP HE3 H 7.442 0.01 1 17 4 4 TRP HZ2 H 7.188 0.01 1 18 4 4 TRP HZ3 H 6.885 0.01 1 19 4 4 TRP HH2 H 6.905 0.01 1 20 5 5 THR H H 8.200 0.01 1 21 5 5 THR HA H 4.732 0.01 1 22 5 5 THR HB H 3.825 0.01 1 23 5 5 THR HG2 H 0.943 0.01 1 24 6 6 TYR H H 8.617 0.01 1 25 6 6 TYR HA H 4.462 0.01 1 26 6 6 TYR HB2 H 2.933 0.01 2 27 6 6 TYR HB3 H 2.812 0.01 2 28 6 6 TYR HD1 H 7.060 0.01 1 29 6 6 TYR HD2 H 7.060 0.01 1 30 6 6 TYR HE1 H 6.727 0.01 1 31 6 6 TYR HE2 H 6.727 0.01 1 32 7 7 ASN H H 8.728 0.01 1 33 7 7 ASN HA H 4.303 0.01 1 34 7 7 ASN HB2 H 2.771 0.01 2 35 7 7 ASN HB3 H 2.351 0.01 2 36 7 7 ASN HD21 H 7.468 0.01 2 37 7 7 ASN HD22 H 6.769 0.01 2 38 8 8 GLY H H 7.903 0.01 1 39 8 8 GLY HA2 H 3.526 0.01 2 40 8 8 GLY HA3 H 3.905 0.01 2 41 9 9 ILE H H 7.820 0.01 1 42 9 9 ILE HA H 4.085 0.01 1 43 9 9 ILE HB H 1.749 0.01 1 44 9 9 ILE HG12 H 1.011 0.01 2 45 9 9 ILE HG13 H 1.342 0.01 2 46 9 9 ILE HG2 H 0.746 0.01 1 47 9 9 ILE HD1 H 0.479 0.01 1 48 10 10 THR H H 8.337 0.01 1 49 10 10 THR HA H 4.436 0.01 1 50 10 10 THR HB H 3.881 0.01 1 51 10 10 THR HG2 H 1.007 0.01 1 52 11 11 TYR H H 8.731 0.01 1 53 11 11 TYR HA H 4.428 0.01 1 54 11 11 TYR HB2 H 2.686 0.01 2 55 11 11 TYR HB3 H 2.114 0.01 2 56 11 11 TYR HD1 H 6.768 0.01 1 57 11 11 TYR HD2 H 6.768 0.01 1 58 11 11 TYR HE1 H 6.637 0.01 1 59 11 11 TYR HE2 H 6.637 0.01 1 60 12 12 GLU H H 8.491 0.01 1 61 12 12 GLU HA H 4.304 0.01 1 62 12 12 GLU HB2 H 1.959 0.01 2 63 12 12 GLU HB3 H 1.797 0.01 2 64 12 12 GLU HG2 H 2.136 0.01 1 65 12 12 GLU HG3 H 2.136 0.01 1 66 13 13 GLY H H 8.245 0.01 1 67 13 13 GLY HA2 H 3.899 0.01 1 68 13 13 GLY HA3 H 3.899 0.01 1 69 21 21 SER H H 8.453 0.01 1 70 21 21 SER HA H 4.357 0.01 1 71 21 21 SER HB2 H 3.991 0.01 2 72 21 21 SER HB3 H 3.867 0.01 2 73 22 22 ALA H H 8.729 0.01 1 74 22 22 ALA HA H 4.182 0.01 1 75 22 22 ALA HB H 1.377 0.01 1 76 23 23 ALA H H 8.303 0.01 1 77 23 23 ALA HA H 4.175 0.01 1 78 23 23 ALA HB H 1.377 0.01 1 79 24 24 GLU H H 8.113 0.01 1 80 24 24 GLU HA H 4.055 0.01 1 81 24 24 GLU HB2 H 2.014 0.01 1 82 24 24 GLU HB3 H 2.014 0.01 1 83 24 24 GLU HG2 H 2.278 0.01 2 84 24 24 GLU HG3 H 2.194 0.01 2 85 25 25 ALA H H 8.115 0.01 1 86 25 25 ALA HA H 4.085 0.01 1 87 25 25 ALA HB H 1.411 0.01 1 88 26 26 TYR H H 8.161 0.01 1 89 26 26 TYR HA H 4.163 0.01 1 90 26 26 TYR HB2 H 3.064 0.01 1 91 26 26 TYR HB3 H 3.064 0.01 1 92 26 26 TYR HD1 H 7.068 0.01 1 93 26 26 TYR HD2 H 7.068 0.01 1 94 26 26 TYR HE1 H 6.722 0.01 1 95 26 26 TYR HE2 H 6.722 0.01 1 96 27 27 ALA H H 7.986 0.01 1 97 27 27 ALA HA H 3.934 0.01 1 98 27 27 ALA HB H 1.435 0.01 1 99 28 28 LYS H H 7.955 0.01 1 100 28 28 LYS HA H 4.057 0.01 1 101 28 28 LYS HB3 H 1.595 0.01 2 102 28 28 LYS HG2 H 1.316 0.01 1 103 28 28 LYS HG3 H 1.316 0.01 1 104 28 28 LYS HD2 H 1.469 0.01 1 105 28 28 LYS HD3 H 1.469 0.01 1 106 28 28 LYS HE2 H 2.891 0.01 1 107 28 28 LYS HE3 H 2.891 0.01 1 108 29 29 ARG H H 7.812 0.01 1 109 29 29 ARG HA H 4.058 0.01 1 110 29 29 ARG HB2 H 1.839 0.01 2 111 29 29 ARG HB3 H 1.804 0.01 2 112 29 29 ARG HG2 H 1.666 0.01 2 113 29 29 ARG HG3 H 1.530 0.01 2 114 29 29 ARG HD2 H 3.120 0.01 1 115 29 29 ARG HD3 H 3.120 0.01 1 116 29 29 ARG HE H 7.289 0.01 1 117 30 30 ILE H H 7.948 0.01 1 118 30 30 ILE HA H 3.754 0.01 1 119 30 30 ILE HB H 1.768 0.01 1 120 30 30 ILE HG12 H 0.988 0.01 2 121 30 30 ILE HG13 H 1.148 0.01 2 122 30 30 ILE HG2 H 0.752 0.01 1 123 30 30 ILE HD1 H 0.568 0.01 1 124 31 31 ALA H H 7.930 0.01 1 125 31 31 ALA HA H 4.075 0.01 1 126 31 31 ALA HB H 1.401 0.01 1 127 32 32 GLU H H 8.266 0.01 1 128 32 32 GLU HA H 3.996 0.01 1 129 32 32 GLU HB2 H 2.022 0.01 2 130 32 32 GLU HB3 H 1.955 0.01 2 131 32 32 GLU HG2 H 2.395 0.01 2 132 32 32 GLU HG3 H 2.180 0.01 2 133 33 33 ALA H H 7.828 0.01 1 134 33 33 ALA HA H 4.138 0.01 1 135 33 33 ALA HB H 1.398 0.01 1 136 34 34 MET H H 8.017 0.01 1 137 34 34 MET HA H 4.238 0.01 1 138 34 34 MET HB2 H 2.045 0.01 1 139 34 34 MET HB3 H 2.045 0.01 1 140 34 34 MET HG2 H 2.626 0.01 2 141 34 34 MET HG3 H 2.531 0.01 2 142 35 35 ALA H H 7.871 0.01 1 143 35 35 ALA HA H 4.174 0.01 1 144 35 35 ALA HB H 1.384 0.01 1 145 36 36 LYS H H 7.990 0.01 1 146 36 36 LYS HA H 4.179 0.01 1 147 36 36 LYS HB2 H 1.838 0.01 2 148 36 36 LYS HB3 H 1.764 0.01 2 149 36 36 LYS HG2 H 1.470 0.01 2 150 36 36 LYS HG3 H 1.396 0.01 2 151 36 36 LYS HD2 H 1.611 0.01 1 152 36 36 LYS HD3 H 1.611 0.01 1 153 36 36 LYS HE2 H 2.909 0.01 1 154 36 36 LYS HE3 H 2.909 0.01 1 155 37 37 GLY H H 8.184 0.01 1 156 37 37 GLY HA2 H 3.849 0.01 1 157 37 37 GLY HA3 H 3.849 0.01 1 stop_ save_