data_50376 ####################### # 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-arrestin 1 in 30% TFE ; _BMRB_accession_number 50376 _BMRB_flat_file_name bmr50376.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" 92 "13C chemical shifts" 53 "15N chemical shifts" 17 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50375 'peptide encompassing residues 63-76 of beta-arrestin1 in DPC micelles' 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 7 '% v/v' [U-2H] H2O 63 '% v/v' 'natural abundance' DSS 0.1 mM 'natural abundance' TFE 30 '% v/v' '[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_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N 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 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 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 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 1.977 0.000 1 2 0 1 ACE H2 H 1.977 0.000 1 3 0 1 ACE H3 H 1.977 0.000 1 4 0 1 ACE CH3 C 24.150 0.000 1 5 1 2 TYR H H 8.046 0.004 1 6 1 2 TYR HA H 4.536 0.009 1 7 1 2 TYR HB2 H 3.090 0.002 2 8 1 2 TYR HB3 H 2.932 0.001 2 9 1 2 TYR HD1 H 7.156 0.005 1 10 1 2 TYR HD2 H 7.156 0.005 1 11 1 2 TYR HE1 H 6.858 0.002 1 12 1 2 TYR HE2 H 6.858 0.002 1 13 1 2 TYR CA C 58.425 0.000 1 14 1 2 TYR CB C 38.966 0.013 1 15 1 2 TYR CD1 C 133.016 0.018 1 16 1 2 TYR CD2 C 133.016 0.018 1 17 1 2 TYR CE1 C 118.118 0.002 1 18 1 2 TYR CE2 C 118.118 0.002 1 19 1 2 TYR N N 125.240 0.000 1 20 2 3 GLY H H 8.502 0.003 1 21 2 3 GLY HA2 H 4.011 0.006 2 22 2 3 GLY HA3 H 3.936 0.001 2 23 2 3 GLY CA C 45.206 0.001 1 24 2 3 GLY N N 110.572 0.000 1 25 3 4 ARG H H 8.008 0.004 1 26 3 4 ARG HA H 4.386 0.005 1 27 3 4 ARG HB2 H 1.980 0.005 2 28 3 4 ARG HB3 H 1.830 0.002 2 29 3 4 ARG HG2 H 1.677 0.003 2 30 3 4 ARG HG3 H 1.677 0.003 2 31 3 4 ARG HD2 H 3.229 0.001 2 32 3 4 ARG HD3 H 3.229 0.001 2 33 3 4 ARG HE H 7.810 0.003 1 34 3 4 ARG HH21 H 6.737 0.000 2 35 3 4 ARG HH22 H 6.737 0.000 2 36 3 4 ARG CA C 56.317 0.000 1 37 3 4 ARG CB C 30.850 0.004 1 38 3 4 ARG CG C 27.086 0.000 1 39 3 4 ARG CD C 43.144 0.000 1 40 3 4 ARG N N 119.746 0.000 1 41 3 4 ARG NE N 84.509 0.000 1 42 4 5 GLU H H 8.911 0.003 1 43 4 5 GLU HA H 4.289 0.005 1 44 4 5 GLU HB2 H 2.127 0.004 2 45 4 5 GLU HB3 H 2.038 0.003 2 46 4 5 GLU HG2 H 2.390 0.002 2 47 4 5 GLU HG3 H 2.390 0.002 2 48 4 5 GLU CA C 58.010 0.000 1 49 4 5 GLU CB C 29.395 0.002 1 50 4 5 GLU CG C 35.778 0.000 1 51 4 5 GLU N N 121.225 0.000 1 52 5 6 ASP H H 8.341 0.003 1 53 5 6 ASP HA H 4.534 0.006 1 54 5 6 ASP HB2 H 2.737 0.003 2 55 5 6 ASP HB3 H 2.737 0.003 2 56 5 6 ASP CA C 55.072 0.000 1 57 5 6 ASP CB C 40.181 0.000 1 58 5 6 ASP N N 118.697 0.000 1 59 6 7 LEU H H 7.838 0.003 1 60 6 7 LEU HA H 4.261 0.004 1 61 6 7 LEU HB2 H 1.752 0.002 2 62 6 7 LEU HB3 H 1.601 0.002 2 63 6 7 LEU HG H 1.679 0.005 1 64 6 7 LEU HD1 H 0.861 0.001 2 65 6 7 LEU HD2 H 0.930 0.002 2 66 6 7 LEU CA C 56.258 0.000 1 67 6 7 LEU CB C 42.191 0.013 1 68 6 7 LEU CG C 26.909 0.000 1 69 6 7 LEU CD1 C 22.870 0.000 1 70 6 7 LEU CD2 C 24.469 0.000 1 71 6 7 LEU N N 120.164 0.000 1 72 7 8 ASP H H 8.177 0.003 1 73 7 8 ASP HA H 4.625 0.011 1 74 7 8 ASP HB2 H 2.796 0.003 2 75 7 8 ASP HB3 H 2.796 0.003 2 76 7 8 ASP CA C 55.495 0.000 1 77 7 8 ASP CB C 40.032 0.000 1 78 7 8 ASP N N 120.704 0.000 1 79 8 9 VAL H H 7.886 0.003 1 80 8 9 VAL HA H 3.846 0.002 1 81 8 9 VAL HB H 2.191 0.002 1 82 8 9 VAL HG1 H 0.978 0.005 2 83 8 9 VAL HG2 H 1.056 0.002 2 84 8 9 VAL CA C 65.280 0.000 1 85 8 9 VAL CB C 31.950 0.000 1 86 8 9 VAL CG1 C 20.649 0.000 1 87 8 9 VAL CG2 C 21.155 0.000 1 88 8 9 VAL N N 119.805 0.000 1 89 9 10 LEU H H 8.049 0.005 1 90 9 10 LEU HA H 4.172 0.003 1 91 9 10 LEU HB2 H 1.834 0.006 2 92 9 10 LEU HB3 H 1.633 0.007 2 93 9 10 LEU HG H 1.730 0.006 1 94 9 10 LEU HD1 H 0.897 0.003 2 95 9 10 LEU HD2 H 0.931 0.001 2 96 9 10 LEU CA C 57.352 0.000 1 97 9 10 LEU CB C 41.709 0.002 1 98 9 10 LEU CG C 26.995 0.000 1 99 9 10 LEU CD1 C 22.781 0.000 1 100 9 10 LEU CD2 C 24.469 0.000 1 101 9 10 LEU N N 121.336 0.000 1 102 10 11 GLY H H 8.148 0.003 1 103 10 11 GLY HA2 H 3.944 0.003 2 104 10 11 GLY HA3 H 3.898 0.002 2 105 10 11 GLY CA C 46.721 0.001 1 106 10 11 GLY N N 106.627 0.000 1 107 11 12 LEU H H 8.043 0.003 1 108 11 12 LEU HA H 4.226 0.003 1 109 11 12 LEU HB2 H 1.858 0.007 2 110 11 12 LEU HB3 H 1.619 0.004 2 111 11 12 LEU HG H 1.771 0.019 1 112 11 12 LEU HD1 H 0.902 0.007 2 113 11 12 LEU HD2 H 0.933 0.004 2 114 11 12 LEU CA C 57.015 0.000 1 115 11 12 LEU CB C 42.225 0.021 1 116 11 12 LEU CG C 26.845 0.000 1 117 11 12 LEU CD1 C 22.786 0.000 1 118 11 12 LEU CD2 C 24.437 0.000 1 119 11 12 LEU N N 120.586 0.000 1 120 12 13 THR H H 7.999 0.003 1 121 12 13 THR HA H 4.099 0.002 1 122 12 13 THR HB H 4.175 0.002 1 123 12 13 THR HG2 H 1.092 0.001 1 124 12 13 THR CA C 64.296 0.000 1 125 12 13 THR CB C 69.568 0.000 1 126 12 13 THR CG2 C 20.775 0.000 1 127 12 13 THR N N 112.449 0.000 1 128 13 14 PHE H H 7.957 0.003 1 129 13 14 PHE HA H 4.612 0.004 1 130 13 14 PHE HB2 H 3.245 0.003 2 131 13 14 PHE HB3 H 3.118 0.003 2 132 13 14 PHE HD1 H 7.302 0.012 1 133 13 14 PHE HD2 H 7.302 0.012 1 134 13 14 PHE HE1 H 7.331 0.003 1 135 13 14 PHE HE2 H 7.331 0.003 1 136 13 14 PHE HZ H 7.275 0.000 1 137 13 14 PHE CA C 58.794 0.000 1 138 13 14 PHE CB C 39.043 0.001 1 139 13 14 PHE CD1 C 131.569 0.020 1 140 13 14 PHE CD2 C 131.569 0.020 1 141 13 14 PHE CE1 C 131.246 0.000 1 142 13 14 PHE CE2 C 131.246 0.000 1 143 13 14 PHE CZ C 129.687 0.004 1 144 13 14 PHE N N 120.363 0.000 1 145 14 15 ARG H H 7.877 0.003 1 146 14 15 ARG HA H 4.284 0.002 1 147 14 15 ARG HB2 H 1.950 0.003 2 148 14 15 ARG HB3 H 1.833 0.001 2 149 14 15 ARG HG2 H 1.741 0.003 2 150 14 15 ARG HG3 H 1.675 0.003 2 151 14 15 ARG HD2 H 3.218 0.001 2 152 14 15 ARG HD3 H 3.218 0.001 2 153 14 15 ARG HE H 7.226 0.005 1 154 14 15 ARG CA C 56.279 0.000 1 155 14 15 ARG CB C 30.721 0.017 1 156 14 15 ARG CG C 27.232 0.004 1 157 14 15 ARG CD C 43.262 0.000 1 158 14 15 ARG N N 120.712 0.000 1 159 14 15 ARG NE N 84.313 0.000 1 160 15 16 NH2 HN1 H 6.902 0.005 2 161 15 16 NH2 HN2 H 7.024 0.004 2 162 15 16 NH2 N N 105.400 0.000 2 stop_ save_