data_21001 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution of a tridimensional peptidic structure in bilayer lipids: Example with neurotensin in Small Unilamellar Vesicle environment ; _BMRB_accession_number 21001 _BMRB_flat_file_name bmr21001.str _Entry_type new _Submission_date 2010-12-09 _Accession_date 2010-12-09 _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 Monti Jean-Pierre . . 2 'Da Costa' Gregory . . 3 Bondon Arnaud . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-09-14 update author 'update entry citation' 2012-07-25 original author 'original release, coordinate file annotated by PDBj' stop_ loop_ _Related_BMRB_accession_number _Relationship 15145 ; Assigned chemical shifts of Neurotensin in Membrane-Mimetic Environments: Molecular Basis for Neurotensin Receptor Recognition ; stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Elucidation by NMR solution of neurotensin in small unilamellar vesicle environment: molecular surveys for neurotensin receptor recognition' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22928939 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Da Costa' Gregory . . 2 Bondon Arnaud . . 3 Delalande Olivier . . 4 Mouret Liza . . 5 Monti Jean-Pierre . . stop_ _Journal_abbreviation 'J. Biomol. Struct. Dyn.' _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 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name neurotensin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label neurotensin $neurotensin 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_neurotensin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common neurotensin _Molecular_mass 1672.95 _Mol_thiol_state 'not present' _Details ; In vivo, Neurotensin is produced by proteolytic cleavage of the gane product, and the resulting N-terminal glutamate is naturally converted to pyroglutamate. ELYENKPRRPYI ; ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence XLYENKPRRPYIL loop_ _Residue_seq_code _Residue_label 1 PCA 2 LEU 3 TYR 4 GLU 5 ASN 6 LYS 7 PRO 8 ARG 9 ARG 10 PRO 11 TYR 12 ILE 13 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _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 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD CD C . 0 . ? CG CG C . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? N N N . 0 . ? O O O . 0 . ? OE OE O . 0 . ? OXT OXT O . 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 CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $neurotensin Human 9606 Eukaryota Metazoa Homo sapiens 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 $neurotensin 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'in SUV, Small Unilamellar Vesicle' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $neurotensin 0.6 mM 'natural abundance' 'Small Unilamellar Vesicle' 36 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_InsightII _Saveframe_category software _Name InsightII _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_No.1_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY No.1' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_No.1_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY No.1' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_No.2_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY No.2' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_No.2_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY No.2' _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 temperature 313 . K pH 6.3 . pH 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 TSP H 1 'methyl protons' ppm 0 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 No.1' '2D 1H-1H NOESY No.1' '2D 1H-1H TOCSY No.2' '2D 1H-1H NOESY No.2' 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 neurotensin _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 PCA H H 7.82 0.006 1 2 1 1 PCA HA H 4.34 0.005 1 3 1 1 PCA HB2 H 2.48 0.007 2 4 1 1 PCA HB3 H 1.86 0.006 2 5 1 1 PCA HG2 H 2.38 0.002 1 6 1 1 PCA HG3 H 2.38 0.002 1 7 2 2 LEU H H 8.34 0.006 1 8 2 2 LEU HA H 4.27 0.006 1 9 2 2 LEU HB2 H 1.58 0.006 1 10 2 2 LEU HB3 H 1.58 0.006 1 11 2 2 LEU HD1 H 0.90 0.007 2 12 2 2 LEU HD2 H 0.86 0.004 2 13 2 2 LEU HG H 1.48 0.004 1 14 3 3 TYR H H 7.98 0.002 1 15 3 3 TYR HA H 4.58 0.004 1 16 3 3 TYR HB2 H 3.03 0.009 2 17 3 3 TYR HB3 H 2.98 0.008 2 18 3 3 TYR HD1 H 7.08 0.002 1 19 3 3 TYR HD2 H 7.08 0.002 1 20 3 3 TYR HE1 H 6.82 0.003 1 21 3 3 TYR HE2 H 6.82 0.003 1 22 4 4 GLU H H 8.17 0.004 1 23 4 4 GLU HA H 4.29 0.005 1 24 4 4 GLU HB2 H 2.03 0.003 2 25 4 4 GLU HB3 H 1.88 0.005 2 26 4 4 GLU HG2 H 2.24 0.003 1 27 4 4 GLU HG3 H 2.24 0.003 1 28 5 5 ASN H H 8.26 0.005 1 29 5 5 ASN HA H 4.68 0.008 1 30 5 5 ASN HB2 H 2.81 0.004 2 31 5 5 ASN HB3 H 2.71 0.003 2 32 5 5 ASN HD21 H 7.54 0.002 2 33 5 5 ASN HD22 H 6.82 0.003 2 34 6 6 LYS H H 8.07 0.001 1 35 6 6 LYS HA H 4.57 0.003 1 36 6 6 LYS HB2 H 1.84 0.009 2 37 6 6 LYS HB3 H 1.69 0.007 2 38 6 6 LYS HD2 H 1.68 0.004 1 39 6 6 LYS HD3 H 1.68 0.004 1 40 6 6 LYS HE2 H 3.00 0.003 1 41 6 6 LYS HE3 H 3.00 0.003 1 42 6 6 LYS HG2 H 1.44 0.003 1 43 6 6 LYS HG3 H 1.44 0.003 1 44 7 7 PRO HA H 4.43 0.004 1 45 7 7 PRO HB2 H 2.26 0.002 2 46 7 7 PRO HB3 H 2.00 0.009 2 47 7 7 PRO HD2 H 3.81 0.004 2 48 7 7 PRO HD3 H 3.60 0.004 2 49 7 7 PRO HG2 H 1.70 0.001 1 50 7 7 PRO HG3 H 1.70 0.001 1 51 8 8 ARG H H 8.34 0.007 1 52 8 8 ARG HA H 4.33 0.008 1 53 8 8 ARG HB2 H 1.66 0.004 1 54 8 8 ARG HB3 H 1.66 0.004 1 55 8 8 ARG HD2 H 3.18 0.009 1 56 8 8 ARG HD3 H 3.18 0.009 1 57 8 8 ARG HE H 7.37 0.002 1 58 8 8 ARG HG2 H 1.59 0.002 1 59 8 8 ARG HG3 H 1.59 0.002 1 60 9 9 ARG H H 8.35 0.005 1 61 9 9 ARG HA H 4.67 0.004 1 62 9 9 ARG HB2 H 1.71 0.003 1 63 9 9 ARG HB3 H 1.71 0.003 1 64 9 9 ARG HD2 H 3.22 0.009 1 65 9 9 ARG HD3 H 3.22 0.009 1 66 9 9 ARG HE H 7.34 0.003 1 67 9 9 ARG HG2 H 1.66 0.007 1 68 9 9 ARG HG3 H 1.66 0.007 1 69 10 10 PRO HA H 4.34 0.003 1 70 10 10 PRO HB2 H 1.98 0.004 1 71 10 10 PRO HB3 H 1.98 0.004 1 72 10 10 PRO HD2 H 3.78 0.002 2 73 10 10 PRO HD3 H 3.60 0.006 2 74 10 10 PRO HG2 H 1.68 0.005 1 75 10 10 PRO HG3 H 1.68 0.005 1 76 11 11 TYR H H 7.83 0.006 1 77 11 11 TYR HA H 4.66 0.002 1 78 11 11 TYR HB2 H 3.02 0.002 1 79 11 11 TYR HB3 H 3.09 0.002 1 80 11 11 TYR HD1 H 7.09 0.004 1 81 11 11 TYR HD2 H 7.09 0.004 1 82 11 11 TYR HE1 H 6.81 0.005 1 83 11 11 TYR HE2 H 6.81 0.005 1 84 12 12 ILE H H 7.72 0.004 1 85 12 12 ILE HA H 4.12 0.004 1 86 12 12 ILE HB H 1.99 0.003 1 87 12 12 ILE HD1 H 0.88 0.002 1 88 12 12 ILE HG12 H 1.46 0.007 2 89 12 12 ILE HG13 H 1.16 0.001 2 90 12 12 ILE HG2 H 0.91 0.003 1 91 13 13 LEU H H 7.81 0.005 1 92 13 13 LEU HA H 4.31 0.009 1 93 13 13 LEU HB2 H 1.69 0.009 1 94 13 13 LEU HB3 H 1.69 0.009 1 95 13 13 LEU HD1 H 0.93 0.008 1 96 13 13 LEU HD2 H 0.93 0.008 1 97 13 13 LEU HG H 1.67 0.004 1 stop_ save_