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_