data_18162 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Neurotensin 40 structures in water pH 5.5 298 K. NMR data & structures ; _BMRB_accession_number 18162 _BMRB_flat_file_name bmr18162.str _Entry_type original _Submission_date 2011-12-27 _Accession_date 2011-12-27 _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 Mukhopadhyay Chaitali . . 2 Khatun 'Ummul Liha' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-16 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18163 'Neurotensin in DMPC:CHAPS bicelle' 18164 'Neurotensin in DMPC:CHAPS:GM1 bicelle' stop_ _Original_release_date 2012-08-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Modulation of the neurotensin solution structure in the presence of ganglioside GM1 bicelle' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22824320 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Khatun Ummul Liha . 2 Goswami Sudipto Kishore . 3 Mukhopadhyay Chaitali . . stop_ _Journal_abbreviation 'Biophys. Chem.' _Journal_volume 168 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 48 _Page_last 59 _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 $Wneuro 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_Wneuro _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3369.949 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; ELYENKPRRPYILELYENKP RRPYIL ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 LEU 3 TYR 4 GLU 5 ASN 6 LYS 7 PRO 8 ARG 9 ARG 10 PRO 11 TYR 12 ILE 13 LEU 14 GLU 15 LEU 16 TYR 17 GLU 18 ASN 19 LYS 20 PRO 21 ARG 22 ARG 23 PRO 24 TYR 25 ILE 26 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18163 entity 100.00 26 100.00 100.00 2.39e-07 BMRB 18164 entity 100.00 26 100.00 100.00 2.39e-07 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Wneuro 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 $Wneuro 'recombinant technology' . Escherichia coli . Plasmid 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 $Wneuro 4.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Charles Schwieters, T.D. Goddard, D.G. Kneller' . . stop_ loop_ _Task 'chemical shift assignment' processing refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'Charles Schwieters, T.D. Goddard, D.G. Kneller' . . stop_ loop_ _Task 'chemical shift assignment' processing refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_ROESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 'ionic strength' 4.5 . mM pH 5.5 . pH pressure 1 . atm temperature 298 . K 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 water H 1 protons ppm 4.782 internal direct . . . 1 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' '2D 1H-1H ROESY' '2D DQF-COSY' 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 GLU HA H 4.29 0.06 1 2 1 1 GLU HB2 H 2.48 0.14 2 3 1 1 GLU HB3 H 1.90 0.25 2 4 1 1 GLU HG2 H 2.44 0.16 2 5 1 1 GLU HG3 H 2.44 0.15 2 6 2 2 LEU H H 8.26 0.22 1 7 2 2 LEU HA H 4.33 0.20 1 8 2 2 LEU HB2 H 1.71 0.00 1 9 2 2 LEU HB3 H 1.51 0.05 2 10 2 2 LEU HG H 1.42 0.06 1 11 2 2 LEU HD1 H 0.82 0.00 2 12 2 2 LEU HD2 H 0.86 0.11 2 13 3 3 TYR H H 8.27 0.21 1 14 3 3 TYR HA H 4.63 0.00 1 15 3 3 TYR HB2 H 3.07 0.05 2 16 3 3 TYR HB3 H 2.96 0.02 2 17 3 3 TYR HD1 H 7.13 0.02 3 18 3 3 TYR HD2 H 7.13 0.06 3 19 3 3 TYR HE1 H 6.84 0.07 3 20 3 3 TYR HE2 H 6.84 0.05 3 21 4 4 GLU H H 8.33 0.19 1 22 4 4 GLU HA H 4.26 0.22 1 23 4 4 GLU HB2 H 2.03 0.07 2 24 4 4 GLU HB3 H 1.92 0.03 2 25 4 4 GLU HG2 H 2.21 0.02 2 26 4 4 GLU HG3 H 2.21 0.01 2 27 5 5 ASN H H 8.48 0.18 1 28 5 5 ASN HA H 4.69 0.17 1 29 5 5 ASN HB2 H 2.86 0.16 2 30 5 5 ASN HB3 H 2.74 0.25 2 31 5 5 ASN HD21 H 7.59 0.07 2 32 5 5 ASN HD22 H 6.92 0.04 2 33 6 6 LYS H H 8.13 0.19 1 34 6 6 LYS HA H 4.65 0.17 1 35 6 6 LYS HB2 H 1.81 0.00 1 36 6 6 LYS HB3 H 1.71 0.01 1 37 6 6 LYS HG2 H 1.42 0.06 1 38 6 6 LYS HG3 H 1.42 0.24 1 39 6 6 LYS HD2 H 1.68 0.06 2 40 6 6 LYS HD3 H 1.68 0.12 2 41 6 6 LYS HE2 H 3.02 0.02 2 42 6 6 LYS HE3 H 3.02 0.02 2 43 7 7 PRO HA H 4.38 0.14 1 44 7 7 PRO HB2 H 1.83 0.15 2 45 7 7 PRO HB3 H 2.23 0.16 2 46 7 7 PRO HG2 H 2.0 0.16 2 47 7 7 PRO HG3 H 2.0 0.16 2 48 7 7 PRO HD2 H 3.62 0.16 2 49 7 7 PRO HD3 H 3.77 0.28 2 50 8 8 ARG H H 8.49 0.17 1 51 8 8 ARG HA H 4.31 0.13 1 52 8 8 ARG HB2 H 1.80 0.03 2 53 8 8 ARG HB3 H 1.77 0.09 2 54 8 8 ARG HG2 H 1.68 0.01 2 55 8 8 ARG HG3 H 1.68 0.06 2 56 8 8 ARG HD2 H 3.22 0.06 2 57 8 8 ARG HD3 H 3.22 0.27 2 58 8 8 ARG HE H 7.21 0.06 1 59 9 9 ARG H H 8.33 0.21 1 60 9 9 ARG HA H 4.65 0.04 1 61 9 9 ARG HB2 H 1.80 0.02 2 62 9 9 ARG HB3 H 1.71 0.01 2 63 9 9 ARG HG2 H 1.66 0.04 2 64 9 9 ARG HG3 H 1.66 0.04 2 65 9 9 ARG HD2 H 3.22 0.20 2 66 9 9 ARG HD3 H 3.22 0.20 2 67 9 9 ARG HE H 7.21 0.06 1 68 10 10 PRO HA H 4.42 0.05 1 69 10 10 PRO HB2 H 1.83 0.14 2 70 10 10 PRO HB3 H 2.29 0.26 2 71 10 10 PRO HG2 H 2.03 0.16 2 72 10 10 PRO HG3 H 2.03 0.16 2 73 10 10 PRO HD2 H 3.62 0.09 2 74 10 10 PRO HD3 H 3.79 0.23 2 75 11 11 TYR H H 8.04 0.30 1 76 11 11 TYR HA H 4.63 0.20 1 77 11 11 TYR HB2 H 3.02 0.04 2 78 11 11 TYR HB3 H 3.02 0.02 2 79 11 11 TYR HD1 H 7.13 0.00 3 80 11 11 TYR HD2 H 7.13 0.01 3 81 11 11 TYR HE1 H 6.84 0.02 3 82 11 11 TYR HE2 H 6.84 0.01 3 83 12 12 ILE H H 7.94 0.20 1 84 12 12 ILE HA H 4.19 0.14 1 85 12 12 ILE HB H 1.81 0.15 1 86 12 12 ILE HG12 H 1.14 0.01 2 87 12 12 ILE HG13 H 1.14 0.01 2 88 12 12 ILE HG2 H 1.42 0.01 1 89 12 12 ILE HG2 H 1.42 0.19 1 90 12 12 ILE HG2 H 1.42 0.06 1 91 12 12 ILE HD1 H 0.86 0.00 1 92 13 13 LEU H H 7.77 0.19 1 93 13 13 LEU HA H 4.22 0.05 1 94 13 13 LEU HB2 H 1.60 0.11 1 95 13 13 LEU HB3 H 1.42 0.03 2 96 13 13 LEU HG H 1.39 0.14 1 97 13 13 LEU HD1 H 0.89 0.07 2 98 13 13 LEU HD2 H 0.94 0.12 2 stop_ save_