data_25948 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ex-4[1-16]/pl14a ; _BMRB_accession_number 25948 _BMRB_flat_file_name bmr25948.str _Entry_type original _Submission_date 2016-01-11 _Accession_date 2016-01-11 _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" 155 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 GLP1-R 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 Schroeder Christina I. . 2 Swedberg Joakim E. . 3 Mitchell Justin . . 4 Fairlie David . . 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[1-16]/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 3163.514 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; HGEGTFTSDCSKQCEEGIGH KYPFCHCRX ; 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 CYS 11 11 SER 12 12 LYS 13 13 GLN 14 14 CYS 15 15 GLU 16 16 GLU 17 17 GLY 18 18 ILE 19 19 GLY 20 20 HIS 21 21 LYS 22 22 TYR 23 23 PRO 24 24 PHE 25 25 CYS 26 26 HIS 27 27 CYS 28 28 ARG 29 29 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### 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 . . . . . . 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 processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address Brunger . . 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-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _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 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_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 4.372 0.006 . 2 1 1 HIS HB2 H 3.399 0.009 . 3 1 1 HIS HB3 H 3.399 0.009 . 4 1 1 HIS HD2 H 7.427 0.006 . 5 1 1 HIS HE1 H 8.677 0.003 . 6 2 2 GLY H H 8.944 0.000 . 7 2 2 GLY HA2 H 4.025 0.000 . 8 2 2 GLY HA3 H 4.025 0.000 . 9 3 3 GLU H H 8.773 0.000 . 10 3 3 GLU HA H 4.400 0.000 . 11 3 3 GLU HB2 H 2.001 0.003 . 12 3 3 GLU HB3 H 2.122 0.004 . 13 3 3 GLU HG2 H 2.458 0.008 . 14 3 3 GLU HG3 H 2.458 0.008 . 15 4 4 GLY H H 8.650 0.001 . 16 4 4 GLY HA2 H 3.953 0.000 . 17 4 4 GLY HA3 H 3.953 0.000 . 18 5 5 THR H H 8.104 0.004 . 19 5 5 THR HA H 4.278 0.002 . 20 5 5 THR HB H 4.113 0.003 . 21 5 5 THR HG2 H 1.092 0.004 . 22 6 6 PHE H H 8.457 0.006 . 23 6 6 PHE HA H 4.636 0.000 . 24 6 6 PHE HB2 H 3.017 0.004 . 25 6 6 PHE HB3 H 3.103 0.003 . 26 6 6 PHE HD1 H 7.181 0.000 . 27 6 6 PHE HD2 H 7.181 0.000 . 28 6 6 PHE HE1 H 7.262 0.000 . 29 6 6 PHE HE2 H 7.262 0.000 . 30 7 7 THR H H 8.127 0.000 . 31 7 7 THR HA H 4.267 0.006 . 32 7 7 THR HB H 4.182 0.003 . 33 7 7 THR HG2 H 1.149 0.000 . 34 8 8 SER H H 8.355 0.002 . 35 8 8 SER HA H 4.363 0.000 . 36 8 8 SER HB2 H 3.852 0.006 . 37 8 8 SER HB3 H 3.927 0.030 . 38 9 9 ASP H H 8.589 0.001 . 39 9 9 ASP HA H 4.667 0.001 . 40 9 9 ASP HB2 H 2.714 0.000 . 41 9 9 ASP HB3 H 2.714 0.000 . 42 10 10 CYS H H 8.578 0.000 . 43 10 10 CYS HA H 4.610 0.000 . 44 10 10 CYS HB2 H 2.946 0.000 . 45 10 10 CYS HB3 H 3.062 0.000 . 46 11 11 SER H H 8.492 0.003 . 47 11 11 SER HA H 4.102 0.000 . 48 11 11 SER HB2 H 3.918 0.004 . 49 11 11 SER HB3 H 3.918 0.004 . 50 12 12 LYS H H 7.752 0.003 . 51 12 12 LYS HA H 4.105 0.001 . 52 12 12 LYS HB2 H 1.817 0.002 . 53 12 12 LYS HB3 H 1.817 0.002 . 54 12 12 LYS HG2 H 1.356 0.007 . 55 12 12 LYS HG3 H 1.442 0.007 . 56 12 12 LYS HD2 H 1.658 0.007 . 57 12 12 LYS HD3 H 1.658 0.007 . 58 12 12 LYS HE2 H 2.942 0.006 . 59 12 12 LYS HE3 H 2.942 0.006 . 60 13 13 GLN H H 8.230 0.002 . 61 13 13 GLN HA H 3.944 0.004 . 62 13 13 GLN HB2 H 1.646 0.000 . 63 13 13 GLN HB3 H 2.061 0.002 . 64 13 13 GLN HG3 H 2.143 0.008 . 65 13 13 GLN HE21 H 6.439 0.003 . 66 13 13 GLN HE22 H 6.961 0.052 . 67 14 14 CYS H H 8.716 0.000 . 68 14 14 CYS HA H 4.514 0.000 . 69 14 14 CYS HB2 H 2.942 0.011 . 70 14 14 CYS HB3 H 3.243 0.003 . 71 15 15 GLU H H 7.885 0.002 . 72 15 15 GLU HA H 4.274 0.000 . 73 15 15 GLU HB2 H 2.212 0.004 . 74 15 15 GLU HB3 H 2.212 0.004 . 75 15 15 GLU HG2 H 2.530 0.001 . 76 15 15 GLU HG3 H 2.604 0.002 . 77 16 16 GLU H H 7.962 0.000 . 78 16 16 GLU HA H 4.306 0.000 . 79 16 16 GLU HB2 H 2.175 0.004 . 80 16 16 GLU HB3 H 2.175 0.004 . 81 16 16 GLU HG2 H 2.505 0.005 . 82 16 16 GLU HG3 H 2.623 0.010 . 83 17 17 GLY H H 7.994 0.000 . 84 17 17 GLY HA2 H 4.116 0.000 . 85 17 17 GLY HA3 H 3.978 0.004 . 86 18 18 ILE H H 7.936 0.003 . 87 18 18 ILE HA H 4.342 0.000 . 88 18 18 ILE HB H 1.991 0.003 . 89 18 18 ILE HG12 H 1.196 0.004 . 90 18 18 ILE HG13 H 1.428 0.003 . 91 18 18 ILE HD1 H 0.905 0.004 . 92 19 19 GLY H H 8.643 0.000 . 93 19 19 GLY HA2 H 3.919 0.000 . 94 19 19 GLY HA3 H 3.710 0.000 . 95 20 20 HIS H H 8.409 0.000 . 96 20 20 HIS HA H 4.490 0.003 . 97 20 20 HIS HB2 H 3.108 0.003 . 98 20 20 HIS HB3 H 3.108 0.003 . 99 20 20 HIS HD2 H 7.085 0.004 . 100 20 20 HIS HE1 H 8.580 0.000 . 101 21 21 LYS H H 7.977 0.000 . 102 21 21 LYS HA H 4.073 0.003 . 103 21 21 LYS HB2 H 1.498 0.000 . 104 21 21 LYS HB3 H 1.539 0.000 . 105 21 21 LYS HG2 H 1.041 0.000 . 106 21 21 LYS HG3 H 1.181 0.005 . 107 21 21 LYS HE2 H 2.897 0.001 . 108 21 21 LYS HE3 H 2.897 0.001 . 109 22 22 TYR H H 8.145 0.006 . 110 22 22 TYR HA H 4.728 0.008 . 111 22 22 TYR HB2 H 2.597 0.007 . 112 22 22 TYR HB3 H 2.522 0.001 . 113 22 22 TYR HD1 H 7.065 0.057 . 114 22 22 TYR HD2 H 7.065 0.057 . 115 22 22 TYR HE1 H 6.786 0.058 . 116 22 22 TYR HE2 H 6.786 0.058 . 117 23 23 PRO HA H 4.232 0.007 . 118 23 23 PRO HB2 H 1.722 0.000 . 119 23 23 PRO HB3 H 2.159 0.004 . 120 23 23 PRO HG2 H 1.852 0.002 . 121 23 23 PRO HG3 H 1.924 0.002 . 122 23 23 PRO HD2 H 3.606 0.000 . 123 23 23 PRO HD3 H 3.606 0.000 . 124 24 24 PHE H H 7.487 0.116 . 125 24 24 PHE HA H 4.479 0.004 . 126 24 24 PHE HB2 H 3.181 0.003 . 127 24 24 PHE HB3 H 3.181 0.003 . 128 24 24 PHE HD1 H 7.192 0.000 . 129 24 24 PHE HD2 H 7.192 0.000 . 130 24 24 PHE HE1 H 7.312 0.065 . 131 24 24 PHE HE2 H 7.312 0.065 . 132 25 25 CYS H H 7.692 0.002 . 133 25 25 CYS HA H 4.829 0.004 . 134 25 25 CYS HB2 H 2.924 0.064 . 135 25 25 CYS HB3 H 2.893 0.056 . 136 26 26 HIS H H 8.651 0.002 . 137 26 26 HIS HA H 4.649 0.000 . 138 26 26 HIS HB2 H 3.209 0.000 . 139 26 26 HIS HB3 H 3.209 0.000 . 140 26 26 HIS HD2 H 7.236 0.007 . 141 26 26 HIS HE1 H 8.590 0.000 . 142 27 27 CYS H H 8.739 0.001 . 143 27 27 CYS HA H 4.694 0.002 . 144 27 27 CYS HB2 H 2.720 0.007 . 145 27 27 CYS HB3 H 3.307 0.000 . 146 28 28 ARG H H 8.881 0.005 . 147 28 28 ARG HA H 4.277 0.002 . 148 28 28 ARG HB2 H 1.833 0.003 . 149 28 28 ARG HB3 H 1.773 0.003 . 150 28 28 ARG HG2 H 1.690 0.006 . 151 28 28 ARG HG3 H 1.640 0.023 . 152 28 28 ARG HD2 H 3.200 0.004 . 153 28 28 ARG HD3 H 3.200 0.004 . 154 29 29 NH2 HN1 H 7.782 0.000 . 155 29 29 NH2 HN2 H 7.245 0.000 . stop_ save_