data_7152 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR spectroscopy of T4 Lysozyme peptide fragments ; _BMRB_accession_number 7152 _BMRB_flat_file_name bmr7152.str _Entry_type original _Submission_date 2006-06-07 _Accession_date 2006-06-07 _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 Najbar L. V. . 2 Craik D. J. . 3 Wade J. D. . 4 McLeish M. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-11-12 original author . stop_ _Original_release_date 2008-11-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Identification of initiation sites for T4 lysozyme folding using CD and NMR spectroscopy of peptide fragments.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10801343 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Najbar L. V. . 2 Craik D. J. . 3 Wade J. D. . 4 McLeish M. J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 39 _Journal_issue 19 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5911 _Page_last 5920 _Year 2000 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HELIX D' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'fragment corresponding to Lys Helix D (residues 81-92)' $HELIX_D stop_ _System_molecular_weight . _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HELIX_D _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'helix D (lys 81-92)' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence NAKLKPVYDSLD loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASN 2 2 ALA 3 3 LYS 4 4 LEU 5 5 LYS 6 6 PRO 7 7 VAL 8 8 TYR 9 9 ASP 10 10 SER 11 11 LEU 12 12 ASP 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 $HELIX_D . . . . . . 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 $HELIX_D '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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HELIX_D . mM 1 2 . TFE 15 % . . . H2O 75 % . . . D2O 10 % . . . stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH . . . temperature 283 0 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 TSP H 1 'methyl protons' ppm 0.00 external 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'fragment corresponding to Lys Helix D (residues 81-92)' _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 2 2 ALA H H 8.79 . . 2 2 2 ALA HA H 4.33 . . 3 2 2 ALA HB H 1.38 . . 4 3 3 LYS H H 8.41 . . 5 3 3 LYS HA H 4.24 . . 6 3 3 LYS HB2 H 1.80 . . 7 3 3 LYS HB3 H 1.68 . . 8 3 3 LYS HG2 H 1.45 . . 9 3 3 LYS HG3 H 1.45 . . 10 3 3 LYS HD2 H 1.70 . . 11 3 3 LYS HD3 H 1.70 . . 12 3 3 LYS HE2 H 2.99 . . 13 3 3 LYS HE3 H 2.99 . . 14 3 3 LYS HZ H 7.60 . . 15 4 4 LEU H H 8.28 . . 16 4 4 LEU HA H 4.38 . . 17 4 4 LEU HB2 H 1.65 . . 18 4 4 LEU HB3 H 1.65 . . 19 4 4 LEU HG H 1.62 . . 20 4 4 LEU HD1 H 0.90 . . 21 4 4 LEU HD2 H 0.85 . . 22 5 5 LYS H H 8.34 . . 23 5 5 LYS HA H 4.57 . . 24 5 5 LYS HB2 H 1.80 . . 25 5 5 LYS HB3 H 1.68 . . 26 5 5 LYS HG2 H 1.45 . . 27 5 5 LYS HG3 H 1.45 . . 28 5 5 LYS HD2 H 1.70 . . 29 5 5 LYS HD3 H 1.70 . . 30 5 5 LYS HE2 H 2.99 . . 31 5 5 LYS HE3 H 2.99 . . 32 5 5 LYS HZ H 7.60 . . 33 6 6 PRO HA H 4.37 . . 34 6 6 PRO HB2 H 2.17 . . 35 6 6 PRO HB3 H 1.66 . . 36 6 6 PRO HG2 H 1.98 . . 37 6 6 PRO HD2 H 3.83 . . 38 6 6 PRO HD3 H 3.63 . . 39 7 7 VAL H H 8.51 . . 40 7 7 VAL HA H 3.99 . . 41 7 7 VAL HB H 1.97 . . 42 7 7 VAL HG1 H 0.906 . . 43 7 7 VAL HG2 H 0.85 . . 44 8 8 TYR H H 8.21 . . 45 8 8 TYR HA H 4.57 . . 46 8 8 TYR HB2 H 3.00 . . 47 8 8 TYR HB3 H 2.95 . . 48 8 8 TYR HD1 H 7.15 . . 49 8 8 TYR HD2 H 7.15 . . 50 8 8 TYR HE1 H 6.76 . . 51 8 8 TYR HE2 H 6.76 . . 52 9 9 ASP H H 8.32 . . 53 9 9 ASP HA H 4.65 . . 54 9 9 ASP HB2 H 2.84 . . 55 9 9 ASP HB3 H 2.69 . . 56 10 10 SER H H 8.18 . . 57 10 10 SER HA H 4.35 . . 58 10 10 SER HB2 H 3.88 . . 59 10 10 SER HB3 H 3.83 . . 60 11 11 LEU H H 8.25 . . 61 11 11 LEU HA H 4.33 . . 62 11 11 LEU HB2 H 1.58 . . 63 11 11 LEU HB3 H 1.58 . . 64 11 11 LEU HG H 1.53 . . 65 11 11 LEU HD1 H 0.90 . . 66 11 11 LEU HD2 H 0.85 . . 67 12 12 ASP H H 8.05 . . 68 12 12 ASP HA H 4.54 . . 69 12 12 ASP HB2 H 2.84 . . 70 12 12 ASP HB3 H 2.79 . . stop_ save_