data_1698 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Conformations of neurotensin in solution and in membrane environments studied by 2D-NMR spectroscopy ; _BMRB_accession_number 1698 _BMRB_flat_file_name bmr1698.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _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 Xu Guang-Yi . . 2 Deber Charles M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-11 revision BMRB 'Updating non-standard residue' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' 2008-03-24 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Xu, Guang-Yi, Deber, Charles M., "Conformations of neurotensin in solution and in membrane environments studied by 2D-NMR spectroscopy," Int. J. Pept. Protein Res. 37, 528-535 (1991). ; _Citation_title ; Conformations of neurotensin in solution and in membrane environments studied by 2D-NMR spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Guang-Yi . . 2 Deber Charles M. . stop_ _Journal_abbreviation 'Int. J. Pept. Protein Res.' _Journal_volume 37 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 528 _Page_last 535 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_neurotensin _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_oligomer_state ? _System_paramagnetic ? _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 . _Mol_thiol_state . _Details . ############################## # 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 2005-11-24 _Sequence_homology_query_revised_last_date 2003-06-19 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 N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 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 . ? 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 . . . . . . 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 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . n/a temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference _Details 'The chemical shift reference is not available at this time.' 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 . H 1 . ppm . . . . . . 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _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 PCA H H 7.5 . 1 2 . 1 PCA HA H 4.5 . 1 3 . 1 PCA HB3 H 2.5 . 2 4 . 1 PCA HB2 H 1.98 . 2 5 . 1 PCA HG3 H 2.42 . 1 6 . 1 PCA HG2 H 2.42 . 1 7 . 2 LEU H H 8.46 . 1 8 . 2 LEU HA H 4.21 . 1 9 . 2 LEU HB2 H 1.77 . 1 10 . 2 LEU HB3 H 1.77 . 1 11 . 2 LEU HG H 1.56 . 1 12 . 2 LEU HD1 H 1.05 . 2 13 . 2 LEU HD2 H .97 . 2 14 . 3 TYR H H 7.74 . 1 15 . 3 TYR HA H 4.65 . 1 16 . 3 TYR HB2 H 3.09 . 2 17 . 3 TYR HB3 H 3.1 . 2 18 . 3 TYR HD1 H 7.15 . 1 19 . 3 TYR HD2 H 7.15 . 1 20 . 3 TYR HE1 H 6.88 . 1 21 . 3 TYR HE2 H 6.88 . 1 22 . 4 GLU H H 8 . 1 23 . 4 GLU HA H 4.33 . 1 24 . 4 GLU HB2 H 1.98 . 2 25 . 4 GLU HB3 H 2.14 . 2 26 . 4 GLU HG2 H 2.35 . 1 27 . 4 GLU HG3 H 2.35 . 1 28 . 5 ASN H H 8.05 . 1 29 . 5 ASN HA H 4.75 . 1 30 . 5 ASN HB2 H 2.79 . 2 31 . 5 ASN HB3 H 2.89 . 2 32 . 5 ASN HD21 H 6.96 . 2 33 . 5 ASN HD22 H 7.58 . 2 34 . 6 LYS H H 8 . 1 35 . 6 LYS HA H 4.57 . 1 36 . 6 LYS HB2 H 1.85 . 1 37 . 6 LYS HB3 H 1.85 . 1 38 . 6 LYS HG2 H 1.57 . 1 39 . 6 LYS HG3 H 1.57 . 1 40 . 6 LYS HD2 H 1.8 . 1 41 . 6 LYS HD3 H 1.8 . 1 42 . 6 LYS HE2 H 3.13 . 1 43 . 6 LYS HE3 H 3.13 . 1 44 . 6 LYS HZ H 7.54 . 1 45 . 7 PRO HA H 4.57 . 1 46 . 7 PRO HB2 H 2.36 . 2 47 . 7 PRO HB3 H 2.18 . 2 48 . 7 PRO HG2 H 2.05 . 1 49 . 7 PRO HG3 H 2.05 . 1 50 . 7 PRO HD2 H 3.68 . 2 51 . 7 PRO HD3 H 3.89 . 2 52 . 8 ARG H H 7.95 . 1 53 . 8 ARG HA H 4.5 . 1 54 . 8 ARG HB2 H 1.85 . 1 55 . 8 ARG HB3 H 1.85 . 1 56 . 8 ARG HG2 H 1.75 . 1 57 . 8 ARG HG3 H 1.75 . 1 58 . 8 ARG HD2 H 3.31 . 1 59 . 8 ARG HD3 H 3.31 . 1 60 . 8 ARG HE H 7.23 . 1 61 . 9 ARG H H 7.79 . 1 62 . 9 ARG HA H 4.37 . 1 63 . 9 ARG HB2 H 1.75 . 1 64 . 9 ARG HB3 H 1.75 . 1 65 . 10 PRO HD2 H 3.67 . 2 66 . 10 PRO HD3 H 3.89 . 2 67 . 11 TYR H H 7.98 . 1 68 . 11 TYR HA H 4.41 . 1 69 . 11 TYR HB2 H 3.07 . 2 70 . 11 TYR HB3 H 3.25 . 2 71 . 11 TYR HD1 H 7.15 . 1 72 . 11 TYR HD2 H 7.15 . 1 73 . 11 TYR HE1 H 6.88 . 1 74 . 11 TYR HE2 H 6.88 . 1 75 . 12 ILE H H 7.87 . 1 76 . 12 ILE HA H 4.27 . 1 77 . 12 ILE HD1 H 1.01 . 1 78 . 13 LEU H H 7.69 . 1 79 . 13 LEU HA H 4.44 . 1 80 . 13 LEU HB2 H 1.79 . 1 81 . 13 LEU HB3 H 1.79 . 1 82 . 13 LEU HG H 1.7 . 1 83 . 13 LEU HD1 H .97 . 2 84 . 13 LEU HD2 H 1.05 . 2 stop_ save_