data_50375 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 13C chemical shifts for a peptide encompassing residues 63-76 of beta-arrestin1 in DPC micelles ; _BMRB_accession_number 50375 _BMRB_flat_file_name bmr50375.str _Entry_type original _Submission_date 2020-07-02 _Accession_date 2020-07-02 _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 Jimenez 'M. Angeles' . . 2 Morales Paula . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 90 "13C chemical shifts" 52 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50376 'peptide encompassing residues 63-76 of beta-arrestin 1 in 30% TFE' 50377 'peptide encompassing residues 63-76 of beta-arrestin 1 in aqueous solution' stop_ _Original_release_date 2020-07-02 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Insights into beta-arrestin/CB1 Receptor Interaction: NMR and CD Studies on Model Peptides ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33143110 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Morales Paula . . 2 Bruix Marta . . 3 Jimenez 'M. Angeles' . . stop_ _Journal_abbreviation 'Int. J. Mol. Sci.' _Journal_name_full 'International journal of molecular sciences' _Journal_volume 21 _Journal_issue 21 _Journal_ISSN 1422-0067 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8111 _Page_last 8111 _Year 2020 _Details . loop_ _Keyword 'beta arrestin, peptide model' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name barr1(63-76) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label barr1(63-76) $entity_1 stop_ _System_molecular_weight 1694.93 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 1694.93 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; XYGREDLDVLGLTFRX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 ACE 2 1 TYR 3 2 GLY 4 3 ARG 5 4 GLU 6 5 ASP 7 6 LEU 8 7 ASP 9 8 VAL 10 9 LEU 11 10 GLY 12 11 LEU 13 12 THR 14 13 PHE 15 14 ARG 16 15 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 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 DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ 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_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 '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_1 1 mM 'natural abundance' D2O 10 '% v/v' [U-2H] H2O 90 '% v/v' 'natural abundance' DSS 0.1 mM 'natural abundance' DPC 30 mM '[U-98% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' D2O 100 '% v/v' [U-2H] DSS 0.1 mM 'natural abundance' DPC 30 mM '[U-98% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Task collection processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRFAM-SPARKY _Version . loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength '600 MHz' _Details . save_ ############################# # NMR applied experiments # ############################# save_1D_1H_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_1D_1H_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name barr1(63-76) _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 0 1 ACE H1 H 1.934 0.001 1 2 0 1 ACE H2 H 1.934 0.001 1 3 0 1 ACE H3 H 1.934 0.001 1 4 0 1 ACE CH3 C 24.720 0.000 1 5 1 2 TYR H H 8.137 0.003 1 6 1 2 TYR HA H 4.580 0.008 1 7 1 2 TYR HB2 H 2.793 0.005 2 8 1 2 TYR HB3 H 3.044 0.004 2 9 1 2 TYR HD1 H 7.094 0.002 1 10 1 2 TYR HD2 H 7.094 0.002 1 11 1 2 TYR HE1 H 6.790 0.003 1 12 1 2 TYR HE2 H 6.790 0.003 1 13 1 2 TYR CA C 58.441 0.000 1 14 1 2 TYR CB C 39.767 0.007 1 15 1 2 TYR CD1 C 133.038 0.000 1 16 1 2 TYR CD2 C 133.038 0.000 1 17 1 2 TYR CE1 C 118.134 0.000 1 18 1 2 TYR CE2 C 118.134 0.000 1 19 2 3 GLY H H 8.809 0.001 1 20 2 3 GLY HA2 H 3.964 0.003 2 21 2 3 GLY HA3 H 4.167 0.003 2 22 2 3 GLY CA C 45.095 0.000 1 23 3 4 ARG H H 8.612 0.001 1 24 3 4 ARG HA H 4.094 0.007 1 25 3 4 ARG HB2 H 1.851 0.006 2 26 3 4 ARG HB3 H 1.909 0.005 2 27 3 4 ARG HG2 H 1.670 0.005 2 28 3 4 ARG HG3 H 1.670 0.005 2 29 3 4 ARG HD2 H 3.179 0.005 2 30 3 4 ARG HD3 H 3.231 0.008 2 31 3 4 ARG HE H 7.728 0.001 1 32 3 4 ARG CA C 58.082 0.088 1 33 3 4 ARG CB C 30.488 0.003 1 34 3 4 ARG CD C 43.353 0.001 1 35 4 5 GLU H H 9.055 0.001 1 36 4 5 GLU HA H 4.204 0.014 1 37 4 5 GLU HB2 H 1.978 0.004 2 38 4 5 GLU HB3 H 2.064 0.004 2 39 4 5 GLU HG2 H 2.310 0.003 2 40 4 5 GLU HG3 H 2.310 0.003 2 41 4 5 GLU CA C 58.047 0.221 1 42 4 5 GLU CB C 29.239 0.026 1 43 4 5 GLU CG C 36.219 0.000 1 44 5 6 ASP H H 8.104 0.001 1 45 5 6 ASP HA H 4.548 0.006 1 46 5 6 ASP HB2 H 2.713 0.008 2 47 5 6 ASP HB3 H 2.781 0.004 2 48 5 6 ASP CA C 55.628 0.000 1 49 5 6 ASP CB C 41.020 0.020 1 50 6 7 LEU H H 7.804 0.001 1 51 6 7 LEU HA H 4.195 0.006 1 52 6 7 LEU HB2 H 1.636 0.002 2 53 6 7 LEU HB3 H 1.771 0.002 2 54 6 7 LEU HG H 1.720 0.005 1 55 6 7 LEU HD1 H 0.836 0.000 2 56 6 7 LEU HD2 H 0.920 0.004 2 57 6 7 LEU CA C 56.238 0.000 1 58 6 7 LEU CB C 42.059 0.006 1 59 6 7 LEU CG C 27.132 0.000 1 60 6 7 LEU CD1 C 23.841 0.000 1 61 6 7 LEU CD2 C 25.393 0.000 1 62 7 8 ASP H H 8.138 0.003 1 63 7 8 ASP HA H 4.556 0.011 1 64 7 8 ASP HB2 H 2.722 0.003 2 65 7 8 ASP HB3 H 2.722 0.003 2 66 7 8 ASP CA C 55.180 0.000 1 67 7 8 ASP CB C 40.511 0.000 1 68 8 9 VAL H H 7.888 0.001 1 69 8 9 VAL HA H 3.956 0.003 1 70 8 9 VAL HB H 2.223 0.003 1 71 8 9 VAL HG1 H 0.977 0.002 2 72 8 9 VAL HG2 H 1.038 0.005 2 73 8 9 VAL CA C 64.237 0.030 1 74 8 9 VAL CB C 32.119 0.000 1 75 8 9 VAL CG1 C 21.276 0.000 1 76 8 9 VAL CG2 C 21.362 0.000 1 77 9 10 LEU H H 7.957 0.001 1 78 9 10 LEU HA H 4.176 0.004 1 79 9 10 LEU HB2 H 1.615 0.004 2 80 9 10 LEU HB3 H 1.862 0.003 2 81 9 10 LEU HG H 1.748 0.002 1 82 9 10 LEU HD1 H 0.879 0.005 2 83 9 10 LEU HD2 H 0.932 0.003 2 84 9 10 LEU CA C 56.424 0.087 1 85 9 10 LEU CB C 41.905 0.013 1 86 9 10 LEU CG C 27.174 0.000 1 87 9 10 LEU CD1 C 23.422 0.000 1 88 9 10 LEU CD2 C 25.587 0.000 1 89 10 11 GLY H H 8.108 0.001 1 90 10 11 GLY HA2 H 3.844 0.005 2 91 10 11 GLY HA3 H 3.948 0.004 2 92 10 11 GLY CA C 45.100 0.000 1 93 11 12 LEU H H 7.926 0.001 1 94 11 12 LEU HA H 4.256 0.007 1 95 11 12 LEU HB2 H 1.502 0.006 2 96 11 12 LEU HB3 H 1.748 0.003 2 97 11 12 LEU HG H 1.677 0.006 1 98 11 12 LEU HD1 H 0.868 0.004 2 99 11 12 LEU HD2 H 0.915 0.003 2 100 11 12 LEU CA C 55.846 0.001 1 101 11 12 LEU CB C 42.457 0.016 1 102 11 12 LEU CG C 27.094 0.000 1 103 11 12 LEU CD1 C 23.618 0.000 1 104 11 12 LEU CD2 C 25.379 0.000 1 105 12 13 THR H H 7.995 0.002 1 106 12 13 THR HA H 4.216 0.003 1 107 12 13 THR HB H 4.086 0.004 1 108 12 13 THR HG2 H 1.057 0.002 1 109 12 13 THR CA C 63.047 0.071 1 110 12 13 THR CB C 69.782 0.032 1 111 12 13 THR CG2 C 21.470 0.000 1 112 13 14 PHE H H 8.171 0.004 1 113 13 14 PHE HA H 4.576 0.009 1 114 13 14 PHE HB2 H 3.024 0.003 2 115 13 14 PHE HB3 H 3.161 0.004 2 116 13 14 PHE HD1 H 7.265 0.001 1 117 13 14 PHE HD2 H 7.265 0.001 1 118 13 14 PHE HE1 H 7.266 0.001 1 119 13 14 PHE HE2 H 7.266 0.001 1 120 13 14 PHE HZ H 7.177 0.000 1 121 13 14 PHE CA C 58.189 0.000 1 122 13 14 PHE CB C 39.729 0.001 1 123 13 14 PHE CD1 C 132.010 0.000 1 124 13 14 PHE CD2 C 132.010 0.000 1 125 13 14 PHE CE1 C 131.224 0.000 1 126 13 14 PHE CE2 C 131.224 0.000 1 127 13 14 PHE CZ C 129.459 0.000 1 128 14 15 ARG H H 8.134 0.001 1 129 14 15 ARG HA H 4.226 0.007 1 130 14 15 ARG HB2 H 1.741 0.005 2 131 14 15 ARG HB3 H 1.870 0.004 2 132 14 15 ARG HG2 H 1.589 0.006 2 133 14 15 ARG HG3 H 1.635 0.004 2 134 14 15 ARG HD2 H 3.166 0.009 2 135 14 15 ARG HD3 H 3.166 0.009 2 136 14 15 ARG HE H 7.424 0.003 1 137 14 15 ARG CA C 56.093 0.010 1 138 14 15 ARG CB C 30.968 0.002 1 139 14 15 ARG CG C 27.422 0.008 1 140 14 15 ARG CD C 43.440 0.000 1 141 15 16 NH2 HN1 H 6.900 0.000 2 142 15 16 NH2 HN2 H 7.125 0.000 2 stop_ save_