data_5734 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for SCR3 peptide (27-33) ; _BMRB_accession_number 5734 _BMRB_flat_file_name bmr5734.str _Entry_type original _Submission_date 2003-03-12 _Accession_date 2003-03-12 _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 Pertinhez Thelma A. . 2 Sherwood Amanda K. . 3 Fraceto Leonardo F. . 4 Bouchard Mario . . 5 Pitkeathly Maureen . . 6 Smith Lorna J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-09-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5731 'SCR3(18-34) peptide' 5732 'SCR3(18-54) peptide' 5733 'SCR3(34-54) peptide' stop_ _Original_release_date 2004-09-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Alpha and beta Conformational preferences in Fibril Forming Peptides Characterised using NMR and CD Techniques ; _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 Pertinhez Thelma A. . 2 Sherwood Amanda K. . 3 Fraceto Leonardo F. . 4 Bouchard Mario . . 5 Pitkeathly Maureen . . 6 Smith Lorna J. . stop_ _Journal_abbreviation 'Spectroscopy (Amsterdam, Neth.)' _Journal_volume 18 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1 _Page_last 11 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_SCR3_peptides _Saveframe_category molecular_system _Mol_system_name 'SCR3 peptide (27-33)' _Abbreviation_common 'SCR3 peptide (27-33)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SCR3(18-34), monomer' $SCR3_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SCR3_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SCR3 peptide (27-33)' _Abbreviation_common 'SCR3 peptide (27-33)' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 7 _Mol_residue_sequence GSVVTYR loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 27 GLY 2 28 SER 3 29 VAL 4 30 VAL 5 31 THR 6 32 TYR 7 33 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SCR3_peptide 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 $SCR3_peptide '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 $SCR3_peptide 2 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SCR3_peptide 2 mM . Trifluorethanol 80 % . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version '2000 and 2.3' _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer 'Home built' _Model . _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer 'Home built' _Model . _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_ROESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _Sample_label . save_ save_DQFCOSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQFCOSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . n/a temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'SCR3(18-34), monomer' _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 GLY H H 8.28 0.02 1 2 . 1 GLY HA2 H 3.95 0.02 1 3 . 1 GLY HA3 H 3.95 0.02 1 4 . 2 SER H H 8.29 0.02 1 5 . 2 SER HA H 4.50 0.02 1 6 . 2 SER HB2 H 3.85 0.02 1 7 . 2 SER HB3 H 3.85 0.02 1 8 . 3 VAL H H 8.19 0.02 1 9 . 3 VAL HA H 4.14 0.02 1 10 . 3 VAL HB H 2.07 0.02 1 11 . 3 VAL HG1 H 0.92 0.02 1 12 . 3 VAL HG2 H 0.92 0.02 1 13 . 4 VAL H H 8.26 0.02 1 14 . 4 VAL HA H 4.12 0.02 1 15 . 4 VAL HB H 2.00 0.02 1 16 . 4 VAL HG1 H 0.83 0.02 1 17 . 4 VAL HG2 H 0.91 0.02 1 18 . 5 THR H H 8.17 0.02 1 19 . 5 THR HA H 4.29 0.02 1 20 . 5 THR HB H 4.10 0.02 1 21 . 5 THR HG2 H 1.14 0.02 1 22 . 6 TYR H H 8.28 0.02 1 23 . 6 TYR HA H 4.56 0.02 1 24 . 6 TYR HB2 H 3.00 0.02 1 25 . 6 TYR HB3 H 3.00 0.02 1 26 . 6 TYR HD1 H 7.14 0.02 1 27 . 6 TYR HD2 H 7.14 0.02 1 28 . 6 TYR HE1 H 6.83 0.02 1 29 . 6 TYR HE2 H 6.83 0.02 1 30 . 7 ARG H H 8.25 0.02 1 31 . 7 ARG HA H 4.23 0.02 1 32 . 7 ARG HB2 H 1.81 0.02 1 33 . 7 ARG HB3 H 1.81 0.02 1 34 . 7 ARG HG2 H 1.55 0.02 1 35 . 7 ARG HG3 H 1.65 0.02 1 36 . 7 ARG HD2 H 3.16 0.02 1 37 . 7 ARG HD3 H 3.16 0.02 1 38 . 7 ARG HH11 H 7.16 0.02 2 39 . 7 ARG HH21 H 7.16 0.02 2 stop_ save_ save_chemical_shift_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'SCR3(18-34), monomer' _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 GLY H H 7.73 0.02 1 2 . 1 GLY HA2 H 3.93 0.02 1 3 . 1 GLY HA3 H 3.93 0.02 1 4 . 2 SER H H 7.91 0.02 1 5 . 2 SER HA H 4.50 0.02 1 6 . 2 SER HB2 H 3.98 0.02 1 7 . 2 SER HB3 H 3.87 0.02 1 8 . 3 VAL H H 7.80 0.02 1 9 . 3 VAL HA H 4.03 0.02 1 10 . 3 VAL HB H 2.21 0.02 1 11 . 3 VAL HG1 H 1.80 0.02 1 12 . 3 VAL HG2 H 1.80 0.02 1 13 . 4 VAL H H 7.55 0.02 1 14 . 4 VAL HA H 4.03 0.02 1 15 . 4 VAL HB H 2.16 0.02 1 16 . 4 VAL HG1 H 1.00 0.02 1 17 . 4 VAL HG2 H 1.00 0.02 1 18 . 5 THR H H 7.58 0.02 1 19 . 5 THR HA H 4.25 0.02 1 20 . 5 THR HG2 H 1.18 0.02 1 21 . 6 TYR H H 7.69 0.02 1 22 . 6 TYR HA H 4.53 0.02 1 23 . 6 TYR HB2 H 3.09 0.02 1 24 . 6 TYR HB3 H 3.09 0.02 1 25 . 6 TYR HD1 H 7.14 0.02 1 26 . 6 TYR HD2 H 7.14 0.02 1 27 . 6 TYR HE1 H 6.83 0.02 1 28 . 6 TYR HE2 H 6.83 0.02 1 29 . 7 ARG H H 7.68 0.02 1 30 . 7 ARG HA H 4.31 0.02 1 31 . 7 ARG HB2 H 1.90 0.02 1 32 . 7 ARG HB3 H 1.90 0.02 1 33 . 7 ARG HG2 H 1.64 0.02 1 34 . 7 ARG HG3 H 1.64 0.02 1 35 . 7 ARG HD2 H 3.19 0.02 1 36 . 7 ARG HD3 H 3.19 0.02 1 37 . 7 ARG HH11 H 7.01 0.02 2 38 . 7 ARG HH21 H 7.01 0.02 2 stop_ save_