data_50373 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 13C chemical shifts for a peptide encompassing residues 391-409 of CB1 receptor in 30% TFE ; _BMRB_accession_number 50373 _BMRB_flat_file_name bmr50373.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" 126 "13C chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50372 'peptide encompassing residues 391-409 of CB1 receptor in DPC micelles' 50374 'peptide encompassing residues 391-409 of CB1 receptor 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 'cannabinoid receptor, peptide model' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name CB1(391-409) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CB1(391-409) $entity_1 stop_ _System_molecular_weight 2311.74 _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 2311.74 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; XTVNPIIYALRSKDLRHAFR X ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 ACE 2 1 THR 3 2 VAL 4 3 ASN 5 4 PRO 6 5 ILE 7 6 ILE 8 7 TYR 9 8 ALA 10 9 LEU 11 10 ARG 12 11 SER 13 12 LYS 14 13 ASP 15 14 LEU 16 15 ARG 17 16 HIS 18 17 ALA 19 18 PHE 20 19 ARG 21 20 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_ ####################### # 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 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name CB1(391-409) _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 2.097 0.004 1 2 0 1 ACE H2 H 2.097 0.004 1 3 0 1 ACE H3 H 2.097 0.004 1 4 0 1 ACE CH3 C 24.210 0.000 1 5 1 2 THR H H 7.918 0.004 1 6 1 2 THR HA H 4.371 0.002 1 7 1 2 THR HB H 4.186 0.006 1 8 1 2 THR HG2 H 1.229 0.005 1 9 1 2 THR CA C 61.844 0.000 1 10 1 2 THR CB C 69.951 0.000 1 11 1 2 THR CG2 C 21.088 0.000 1 12 2 3 VAL H H 7.910 0.002 1 13 2 3 VAL HA H 4.153 0.001 1 14 2 3 VAL HB H 2.054 0.002 1 15 2 3 VAL HG1 H 0.937 0.004 2 16 2 3 VAL HG2 H 0.887 0.003 2 17 2 3 VAL CA C 61.844 0.000 1 18 2 3 VAL CB C 33.278 0.000 1 19 2 3 VAL CG1 C 20.089 0.000 1 20 2 3 VAL CG2 C 20.569 0.000 1 21 3 4 ASN H H 7.866 0.001 1 22 3 4 ASN HA H 4.921 0.003 1 23 3 4 ASN HB2 H 2.886 0.010 2 24 3 4 ASN HB3 H 2.886 0.010 2 25 3 4 ASN HD21 H 6.428 0.001 2 26 3 4 ASN HD22 H 7.663 0.003 2 27 3 4 ASN CA C 51.595 0.000 1 28 3 4 ASN CB C 38.954 0.000 1 29 4 5 PRO HA H 4.353 0.003 1 30 4 5 PRO HB2 H 2.014 0.005 2 31 4 5 PRO HB3 H 2.429 0.003 2 32 4 5 PRO HG2 H 2.084 0.005 2 33 4 5 PRO HG3 H 2.084 0.005 2 34 4 5 PRO HD2 H 3.818 0.003 2 35 4 5 PRO HD3 H 3.972 0.004 2 36 4 5 PRO CA C 65.237 0.000 1 37 4 5 PRO CB C 32.154 0.010 1 38 4 5 PRO CG C 27.177 0.000 1 39 4 5 PRO CD C 50.918 0.004 1 40 5 6 ILE H H 7.908 0.008 1 41 5 6 ILE HA H 3.908 0.003 1 42 5 6 ILE HB H 1.998 0.003 1 43 5 6 ILE HG12 H 1.272 0.003 2 44 5 6 ILE HG13 H 1.602 0.002 2 45 5 6 ILE HG2 H 0.911 0.006 1 46 5 6 ILE HD1 H 0.914 0.000 1 47 5 6 ILE CA C 64.058 0.000 1 48 5 6 ILE CB C 37.535 0.000 1 49 5 6 ILE CG1 C 28.580 0.001 1 50 5 6 ILE CG2 C 16.792 0.000 1 51 5 6 ILE CD1 C 11.797 0.000 1 52 6 7 ILE H H 7.498 0.001 1 53 6 7 ILE HA H 3.768 0.003 1 54 6 7 ILE HB H 1.923 0.003 1 55 6 7 ILE HG12 H 1.304 0.002 2 56 6 7 ILE HG13 H 1.549 0.003 2 57 6 7 ILE HG2 H 0.906 0.005 1 58 6 7 ILE HD1 H 0.879 0.002 1 59 6 7 ILE CA C 63.933 0.000 1 60 6 7 ILE CB C 37.285 0.000 1 61 6 7 ILE CG1 C 28.188 0.009 1 62 6 7 ILE CG2 C 16.792 0.000 1 63 6 7 ILE CD1 C 11.149 0.000 1 64 7 8 TYR H H 7.886 0.002 1 65 7 8 TYR HA H 4.091 0.003 1 66 7 8 TYR HB2 H 3.041 0.005 2 67 7 8 TYR HB3 H 3.094 0.004 2 68 7 8 TYR HD1 H 7.074 0.002 1 69 7 8 TYR HD2 H 7.074 0.002 1 70 7 8 TYR HE1 H 6.807 0.001 1 71 7 8 TYR HE2 H 6.807 0.001 1 72 7 8 TYR CA C 61.529 0.000 1 73 7 8 TYR CB C 38.208 0.000 1 74 7 8 TYR CD1 C 132.582 0.019 1 75 7 8 TYR CD2 C 132.582 0.019 1 76 7 8 TYR CE1 C 118.058 0.006 1 77 7 8 TYR CE2 C 118.058 0.006 1 78 8 9 ALA H H 8.085 0.002 1 79 8 9 ALA HA H 4.044 0.003 1 80 8 9 ALA HB H 1.613 0.002 1 81 8 9 ALA CA C 55.329 0.000 1 82 8 9 ALA CB C 17.747 0.000 1 83 9 10 LEU H H 8.332 0.001 1 84 9 10 LEU HA H 4.119 0.002 1 85 9 10 LEU HB2 H 1.540 0.003 2 86 9 10 LEU HB3 H 1.941 0.003 2 87 9 10 LEU HG H 1.926 0.005 1 88 9 10 LEU HD1 H 0.871 0.002 2 89 9 10 LEU HD2 H 0.868 0.002 2 90 9 10 LEU CA C 57.749 0.000 1 91 9 10 LEU CB C 42.071 0.004 1 92 9 10 LEU CG C 26.644 0.000 1 93 9 10 LEU CD1 C 24.787 0.000 1 94 9 10 LEU CD2 C 22.173 0.000 1 95 10 11 ARG H H 8.332 0.002 1 96 10 11 ARG HA H 4.212 0.003 1 97 10 11 ARG HB2 H 1.835 0.005 2 98 10 11 ARG HB3 H 1.908 0.006 2 99 10 11 ARG HG2 H 1.703 0.007 2 100 10 11 ARG HG3 H 1.825 0.000 2 101 10 11 ARG HD2 H 3.093 0.002 2 102 10 11 ARG HD3 H 3.153 0.002 2 103 10 11 ARG CA C 57.914 0.000 1 104 10 11 ARG CB C 29.950 0.000 1 105 10 11 ARG CG C 27.156 0.013 1 106 10 11 ARG CD C 43.160 0.002 1 107 11 12 SER H H 7.923 0.004 1 108 11 12 SER HA H 4.227 0.003 1 109 11 12 SER HB2 H 3.771 0.005 2 110 11 12 SER HB3 H 3.926 0.004 2 111 11 12 SER CA C 60.428 0.000 1 112 11 12 SER CB C 63.395 0.005 1 113 12 13 LYS H H 7.742 0.004 1 114 12 13 LYS HA H 4.210 0.003 1 115 12 13 LYS HB2 H 1.956 0.003 2 116 12 13 LYS HB3 H 1.956 0.003 2 117 12 13 LYS HG2 H 1.499 0.003 2 118 12 13 LYS HG3 H 1.532 0.009 2 119 12 13 LYS HD2 H 1.711 0.004 2 120 12 13 LYS HD3 H 1.711 0.004 2 121 12 13 LYS HE2 H 3.014 0.004 2 122 12 13 LYS HE3 H 3.014 0.004 2 123 12 13 LYS CA C 57.796 0.000 1 124 12 13 LYS CB C 32.248 0.000 1 125 12 13 LYS CG C 24.518 0.003 1 126 12 13 LYS CD C 29.025 0.000 1 127 12 13 LYS CE C 42.141 0.000 1 128 13 14 ASP H H 7.997 0.001 1 129 13 14 ASP HA H 4.664 0.003 1 130 13 14 ASP HB2 H 2.698 0.002 2 131 13 14 ASP HB3 H 2.867 0.002 2 132 13 14 ASP CA C 55.126 0.000 1 133 13 14 ASP CB C 41.035 0.011 1 134 14 15 LEU H H 8.076 0.003 1 135 14 15 LEU HA H 4.243 0.003 1 136 14 15 LEU HB2 H 1.665 0.003 2 137 14 15 LEU HB3 H 1.738 0.004 2 138 14 15 LEU HG H 1.739 0.001 1 139 14 15 LEU HD1 H 0.952 0.004 2 140 14 15 LEU HD2 H 0.897 0.004 2 141 14 15 LEU CA C 56.529 0.000 1 142 14 15 LEU CB C 41.939 0.000 1 143 14 15 LEU CG C 27.021 0.000 1 144 14 15 LEU CD1 C 24.563 0.000 1 145 14 15 LEU CD2 C 22.907 0.000 1 146 15 16 ARG H H 8.087 0.001 1 147 15 16 ARG HA H 4.085 0.003 1 148 15 16 ARG HB2 H 1.820 0.005 2 149 15 16 ARG HB3 H 1.853 0.005 2 150 15 16 ARG HG2 H 1.638 0.004 2 151 15 16 ARG HG3 H 1.682 0.003 2 152 15 16 ARG HD2 H 3.162 0.002 2 153 15 16 ARG HD3 H 3.232 0.005 2 154 15 16 ARG CA C 58.352 0.000 1 155 15 16 ARG CB C 29.950 0.010 1 156 15 16 ARG CG C 27.055 0.000 1 157 15 16 ARG CD C 43.339 0.000 1 158 16 17 HIS H H 7.879 0.000 1 159 16 17 HIS HA H 4.516 0.002 1 160 16 17 HIS HB2 H 3.204 0.007 2 161 16 17 HIS HB3 H 3.113 0.005 2 162 16 17 HIS HD2 H 7.044 0.001 1 163 16 17 HIS HE1 H 7.748 0.001 1 164 16 17 HIS CA C 57.522 0.000 1 165 16 17 HIS CB C 30.524 0.003 1 166 16 17 HIS CD2 C 120.289 0.000 1 167 16 17 HIS CE1 C 138.259 0.000 1 168 17 18 ALA H H 7.846 0.002 1 169 17 18 ALA HA H 4.192 0.002 1 170 17 18 ALA HB H 1.315 0.003 1 171 17 18 ALA CA C 53.430 0.000 1 172 17 18 ALA CB C 18.514 0.000 1 173 18 19 PHE H H 7.928 0.002 1 174 18 19 PHE HA H 4.595 0.003 1 175 18 19 PHE HB2 H 3.090 0.005 2 176 18 19 PHE HB3 H 3.235 0.003 2 177 18 19 PHE HD1 H 7.298 0.001 1 178 18 19 PHE HD2 H 7.298 0.001 1 179 18 19 PHE HE1 H 7.337 0.003 1 180 18 19 PHE HE2 H 7.337 0.003 1 181 18 19 PHE HZ H 7.275 0.000 1 182 18 19 PHE CA C 58.069 0.000 1 183 18 19 PHE CB C 39.047 0.004 1 184 18 19 PHE CD1 C 131.661 0.000 1 185 18 19 PHE CD2 C 131.661 0.000 1 186 18 19 PHE CE1 C 131.285 0.000 1 187 18 19 PHE CE2 C 131.285 0.000 1 188 18 19 PHE CZ C 129.659 0.007 1 189 19 20 ARG H H 7.839 0.002 1 190 19 20 ARG HA H 4.292 0.001 1 191 19 20 ARG HB2 H 1.786 0.004 2 192 19 20 ARG HB3 H 1.913 0.003 2 193 19 20 ARG HG2 H 1.657 0.007 2 194 19 20 ARG HG3 H 1.657 0.007 2 195 19 20 ARG HD2 H 3.206 0.003 2 196 19 20 ARG HD3 H 3.206 0.003 2 197 19 20 ARG CA C 55.972 0.000 1 198 19 20 ARG CB C 30.683 0.000 1 199 19 20 ARG CG C 27.063 0.000 1 200 19 20 ARG CD C 43.291 0.000 1 201 20 21 NH2 HN1 H 6.907 0.002 2 202 20 21 NH2 HN2 H 7.022 0.000 2 stop_ save_