data_25949 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ex-4[1-27]/pl14a ; _BMRB_accession_number 25949 _BMRB_flat_file_name bmr25949.str _Entry_type original _Submission_date 2016-01-12 _Accession_date 2016-01-12 _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 Schroeder Christina I. . 2 Swedberg Joakim E. . 3 Craik David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 216 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-05-23 original BMRB . stop_ _Original_release_date 2016-05-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; GLP-1 and exendin-4 alpha-conotoxin pl14a chimeras as potent GLP-1R agonists ; _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 Swedberg Joakim E. . 2 Schroeder Christina I. . 3 Mitchell Justin . . 4 Fairlie David P. . 5 Price David A. . 6 Liras Spiros . . 7 Craik David J. . 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 Ex-4[1-27]/pl14a _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 4496.178 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 39 _Mol_residue_sequence ; HGEGTFTSDLSKQMEEEAVR CFIECLKGIGHKYPFCHCR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 HIS 2 2 GLY 3 3 GLU 4 4 GLY 5 5 THR 6 6 PHE 7 7 THR 8 8 SER 9 9 ASP 10 10 LEU 11 11 SER 12 12 LYS 13 13 GLN 14 14 MET 15 15 GLU 16 16 GLU 17 17 GLU 18 18 ALA 19 19 VAL 20 20 ARG 21 21 CYS 22 22 PHE 23 23 ILE 24 24 GLU 25 25 CYS 26 26 LEU 27 27 LYS 28 28 GLY 29 29 ILE 30 30 GLY 31 31 HIS 32 32 LYS 33 33 TYR 34 34 PRO 35 35 PHE 36 36 CYS 37 37 HIS 38 38 CYS 39 39 ARG 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 $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 . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 3.6 . pH pressure 1 . atm temperature 298 . 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 H 1 protons ppm 4.76 internal indirect . . . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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 1 1 HIS HA H 4.290 0.015 . 2 1 1 HIS HB2 H 3.314 0.009 . 3 1 1 HIS HB3 H 3.314 0.009 . 4 1 1 HIS HD2 H 7.349 0.001 . 5 1 1 HIS HE1 H 8.578 0.000 . 6 2 2 GLY H H 8.766 0.000 . 7 2 2 GLY HA2 H 3.945 0.005 . 8 2 2 GLY HA3 H 3.945 0.005 . 9 3 3 GLU H H 8.598 0.001 . 10 3 3 GLU HA H 4.299 0.005 . 11 3 3 GLU HB2 H 1.906 0.003 . 12 3 3 GLU HB3 H 2.032 0.002 . 13 3 3 GLU HG2 H 2.366 0.002 . 14 3 3 GLU HG3 H 2.366 0.002 . 15 4 4 GLY H H 8.461 0.001 . 16 4 4 GLY HA2 H 3.878 0.002 . 17 4 4 GLY HA3 H 3.878 0.002 . 18 5 5 THR H H 7.920 0.000 . 19 5 5 THR HA H 4.201 0.000 . 20 5 5 THR HB H 4.024 0.000 . 21 5 5 THR HG2 H 1.016 0.005 . 22 6 6 PHE H H 8.292 0.001 . 23 6 6 PHE HA H 4.626 0.000 . 24 6 6 PHE HB2 H 2.952 0.004 . 25 6 6 PHE HB3 H 3.075 0.008 . 26 6 6 PHE HD1 H 7.156 0.003 . 27 6 6 PHE HD2 H 7.156 0.003 . 28 6 6 PHE HE1 H 7.235 0.002 . 29 6 6 PHE HE2 H 7.235 0.002 . 30 7 7 THR H H 8.000 0.001 . 31 7 7 THR HA H 4.212 0.002 . 32 7 7 THR HB H 4.094 0.002 . 33 7 7 THR HG2 H 1.088 0.005 . 34 8 8 SER H H 8.230 0.005 . 35 8 8 SER HA H 4.317 0.003 . 36 8 8 SER HB2 H 3.781 0.006 . 37 8 8 SER HB3 H 3.859 0.004 . 38 9 9 ASP H H 8.409 0.003 . 39 9 9 ASP HA H 4.541 0.006 . 40 9 9 ASP HB2 H 2.667 0.009 . 41 9 9 ASP HB3 H 2.724 0.009 . 42 10 10 LEU H H 8.135 0.003 . 43 10 10 LEU HA H 4.173 0.007 . 44 10 10 LEU HB2 H 1.550 0.003 . 45 10 10 LEU HB3 H 1.550 0.003 . 46 10 10 LEU HD1 H 0.825 0.004 . 47 10 10 LEU HD2 H 0.774 0.002 . 48 11 11 SER H H 8.137 0.005 . 49 11 11 SER HA H 4.091 0.125 . 50 11 11 SER HB2 H 3.852 0.001 . 51 11 11 SER HB3 H 3.924 0.005 . 52 12 12 LYS H H 8.047 0.000 . 53 12 12 LYS HA H 4.038 0.007 . 54 12 12 LYS HB2 H 1.767 0.007 . 55 12 12 LYS HB3 H 1.767 0.007 . 56 12 12 LYS HG2 H 1.307 0.002 . 57 12 12 LYS HG3 H 1.409 0.004 . 58 12 12 LYS HD2 H 1.594 0.001 . 59 12 12 LYS HD3 H 1.594 0.001 . 60 13 13 GLN H H 8.066 0.000 . 61 13 13 GLN HA H 4.009 0.002 . 62 13 13 GLN HB2 H 2.007 0.001 . 63 13 13 GLN HB3 H 2.007 0.001 . 64 13 13 GLN HG2 H 2.231 0.000 . 65 13 13 GLN HG3 H 2.312 0.000 . 66 13 13 GLN HE21 H 6.688 0.002 . 67 13 13 GLN HE22 H 7.310 0.000 . 68 14 14 MET H H 8.135 0.001 . 69 14 14 MET HA H 4.127 0.007 . 70 14 14 MET HB2 H 2.049 0.000 . 71 14 14 MET HB3 H 2.049 0.000 . 72 14 14 MET HG2 H 2.455 0.002 . 73 14 14 MET HG3 H 2.593 0.001 . 74 15 15 GLU H H 8.120 0.001 . 75 15 15 GLU HA H 4.102 0.002 . 76 15 15 GLU HB2 H 2.070 0.005 . 77 15 15 GLU HB3 H 2.070 0.005 . 78 15 15 GLU HG2 H 2.377 0.003 . 79 15 15 GLU HG3 H 2.454 0.000 . 80 16 16 GLU H H 8.105 0.000 . 81 16 16 GLU HA H 4.012 0.004 . 82 16 16 GLU HB2 H 2.076 0.002 . 83 16 16 GLU HB3 H 2.076 0.002 . 84 16 16 GLU HG2 H 2.344 0.000 . 85 16 16 GLU HG3 H 2.456 0.003 . 86 17 17 GLU H H 8.028 0.001 . 87 17 17 GLU HA H 3.945 0.006 . 88 17 17 GLU HB2 H 1.975 0.000 . 89 17 17 GLU HB3 H 2.097 0.004 . 90 17 17 GLU HG2 H 2.387 0.003 . 91 17 17 GLU HG3 H 2.387 0.003 . 92 18 18 ALA H H 7.897 0.000 . 93 18 18 ALA HA H 4.105 0.006 . 94 18 18 ALA HB H 1.443 0.003 . 95 19 19 VAL H H 7.793 0.000 . 96 19 19 VAL HA H 3.783 0.003 . 97 19 19 VAL HB H 2.075 0.004 . 98 19 19 VAL HG1 H 0.973 0.002 . 99 19 19 VAL HG2 H 0.895 0.003 . 100 20 20 ARG H H 7.866 0.000 . 101 20 20 ARG HA H 4.064 0.005 . 102 20 20 ARG HB2 H 1.778 0.009 . 103 20 20 ARG HB3 H 1.850 0.002 . 104 20 20 ARG HG2 H 1.531 0.002 . 105 20 20 ARG HG3 H 1.672 0.009 . 106 21 21 CYS H H 8.389 0.002 . 107 21 21 CYS HA H 4.481 0.004 . 108 21 21 CYS HB2 H 2.994 0.006 . 109 21 21 CYS HB3 H 2.994 0.006 . 110 22 22 PHE H H 8.161 0.002 . 111 22 22 PHE HA H 4.131 0.000 . 112 22 22 PHE HB2 H 3.228 0.000 . 113 22 22 PHE HB3 H 3.228 0.000 . 114 22 22 PHE HD1 H 7.185 0.001 . 115 22 22 PHE HD2 H 7.185 0.001 . 116 22 22 PHE HE1 H 7.286 0.000 . 117 22 22 PHE HE2 H 7.286 0.000 . 118 23 23 ILE H H 7.706 0.003 . 119 23 23 ILE HA H 3.614 0.005 . 120 23 23 ILE HB H 1.947 0.007 . 121 23 23 ILE HG12 H 1.682 0.009 . 122 23 23 ILE HG13 H 1.682 0.009 . 123 23 23 ILE HG2 H 1.282 0.005 . 124 23 23 ILE HD1 H 0.840 0.008 . 125 24 24 GLU H H 8.164 0.000 . 126 24 24 GLU HA H 3.910 0.001 . 127 24 24 GLU HB2 H 1.724 0.003 . 128 24 24 GLU HB3 H 1.724 0.003 . 129 24 24 GLU HG2 H 2.068 0.004 . 130 24 24 GLU HG3 H 2.181 0.004 . 131 25 25 CYS H H 8.622 0.216 . 132 25 25 CYS HA H 4.332 0.000 . 133 25 25 CYS HB2 H 2.900 0.000 . 134 25 25 CYS HB3 H 3.070 0.000 . 135 26 26 LEU H H 7.614 0.004 . 136 26 26 LEU HA H 4.017 0.009 . 137 26 26 LEU HB2 H 1.506 0.004 . 138 26 26 LEU HB3 H 1.506 0.004 . 139 26 26 LEU HD1 H 0.701 0.004 . 140 26 26 LEU HD2 H 0.701 0.004 . 141 27 27 LYS H H 7.724 0.000 . 142 27 27 LYS HA H 4.204 0.005 . 143 27 27 LYS HB2 H 1.793 0.000 . 144 27 27 LYS HB3 H 1.858 0.000 . 145 27 27 LYS HG2 H 1.356 0.000 . 146 27 27 LYS HG3 H 1.506 0.000 . 147 27 27 LYS HD2 H 1.549 0.002 . 148 27 27 LYS HD3 H 1.549 0.002 . 149 28 28 GLY H H 7.738 0.001 . 150 28 28 GLY HA2 H 4.026 0.004 . 151 28 28 GLY HA3 H 3.886 0.004 . 152 29 29 ILE H H 7.665 0.000 . 153 29 29 ILE HA H 4.284 0.000 . 154 29 29 ILE HB H 1.879 0.006 . 155 29 29 ILE HG12 H 1.337 0.006 . 156 29 29 ILE HG13 H 1.337 0.006 . 157 29 29 ILE HG2 H 1.049 0.005 . 158 29 29 ILE HD1 H 0.816 0.005 . 159 30 30 GLY H H 8.354 0.001 . 160 30 30 GLY HA2 H 3.784 0.009 . 161 30 30 GLY HA3 H 3.607 0.010 . 162 31 31 HIS H H 8.236 0.002 . 163 31 31 HIS HA H 4.397 0.005 . 164 31 31 HIS HB2 H 3.006 0.003 . 165 31 31 HIS HB3 H 3.006 0.003 . 166 31 31 HIS HD2 H 7.013 0.004 . 167 31 31 HIS HE1 H 8.461 0.002 . 168 32 32 LYS H H 7.900 0.000 . 169 32 32 LYS HA H 3.947 0.006 . 170 32 32 LYS HB2 H 1.351 0.000 . 171 32 32 LYS HB3 H 1.435 0.000 . 172 32 32 LYS HG2 H 0.938 0.000 . 173 32 32 LYS HG3 H 1.045 0.000 . 174 33 33 TYR H H 7.750 0.003 . 175 33 33 TYR HA H 4.602 0.004 . 176 33 33 TYR HB2 H 2.256 0.005 . 177 33 33 TYR HB3 H 2.353 0.000 . 178 33 33 TYR HD1 H 6.974 0.000 . 179 33 33 TYR HD2 H 6.974 0.000 . 180 33 33 TYR HE1 H 6.687 0.000 . 181 33 33 TYR HE2 H 6.687 0.000 . 182 34 34 PRO HA H 4.142 0.004 . 183 34 34 PRO HB2 H 2.117 0.000 . 184 34 34 PRO HB3 H 1.725 0.002 . 185 34 34 PRO HG2 H 1.832 0.001 . 186 34 34 PRO HG3 H 1.882 0.000 . 187 34 34 PRO HD2 H 3.547 0.000 . 188 34 34 PRO HD3 H 3.547 0.000 . 189 35 35 PHE H H 6.871 0.001 . 190 35 35 PHE HA H 4.404 0.001 . 191 35 35 PHE HB2 H 3.022 0.000 . 192 35 35 PHE HB3 H 3.165 0.003 . 193 35 35 PHE HD1 H 7.080 0.000 . 194 35 35 PHE HD2 H 7.080 0.000 . 195 35 35 PHE HE1 H 7.258 0.002 . 196 35 35 PHE HE2 H 7.258 0.002 . 197 36 36 CYS H H 7.429 0.000 . 198 36 36 CYS HA H 4.768 0.004 . 199 36 36 CYS HB2 H 2.717 0.000 . 200 36 36 CYS HB3 H 2.800 0.001 . 201 37 37 HIS H H 8.640 0.001 . 202 37 37 HIS HA H 4.620 0.003 . 203 37 37 HIS HB2 H 3.124 0.005 . 204 37 37 HIS HB3 H 3.124 0.005 . 205 37 37 HIS HD2 H 7.162 0.003 . 206 37 37 HIS HE1 H 8.515 0.000 . 207 38 38 CYS H H 8.544 0.002 . 208 38 38 CYS HA H 4.651 0.000 . 209 38 38 CYS HB2 H 2.646 0.002 . 210 38 38 CYS HB3 H 3.220 0.005 . 211 39 39 ARG H H 8.690 0.001 . 212 39 39 ARG HA H 4.212 0.001 . 213 39 39 ARG HB2 H 1.716 0.000 . 214 39 39 ARG HB3 H 1.764 0.007 . 215 39 39 ARG HG2 H 1.575 0.001 . 216 39 39 ARG HG3 H 1.613 0.000 . stop_ save_