data_7155 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR spectroscopy of T4 Lysozyme peptide fragments ; _BMRB_accession_number 7155 _BMRB_flat_file_name bmr7155.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 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 173 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 G' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'fragment corresponding to Lys helix G (residues 124-137)' $HELIX_G 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_G _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'helix G (lys 124-137)' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence KRWDEAAVNLAKSR loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 124 LYS 2 125 ARG 3 126 TRP 4 127 ASP 5 128 GLU 6 129 ALA 7 130 ALA 8 131 VAL 9 132 ASN 10 133 LEU 11 134 ALA 12 135 LYS 13 136 SER 14 137 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 $HELIX_G . . . . . . 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_G '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_G . mM 1 2 . H2O 90 % . . . D2O 10 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HELIX_G . Mm 1 2 . H2O 90 % . . . D2O 10 % . . . SDS 200 Mm . . . 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 285 0 K stop_ save_ save_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH . . . temperature 303 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 G (residues 124-137)' _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 1 124 1 LYS HA H 3.97 . . 2 124 1 LYS HB2 H 1.79 . . 3 124 1 LYS HG2 H 1.26 . . 4 124 1 LYS HG3 H 1.26 . . 5 124 1 LYS HD2 H 1.58 . . 6 124 1 LYS HD3 H 1.58 . . 7 124 1 LYS HE2 H 2.82 . . 8 124 1 LYS HE3 H 2.82 . . 9 124 1 LYS HZ H 7.36 . . 10 125 2 ARG H H 8.78 . . 11 125 2 ARG HA H 4.32 . . 12 125 2 ARG HB2 H 1.87 . . 13 125 2 ARG HB3 H 1.76 . . 14 125 2 ARG HG2 H 1.69 . . 15 125 2 ARG HG3 H 1.46 . . 16 125 2 ARG HD2 H 3.01 . . 17 125 2 ARG HD3 H 3.01 . . 18 125 2 ARG HH11 H 7.20 . . 19 126 3 TRP H H 8.62 . . 20 126 3 TRP HA H 4.61 . . 21 126 3 TRP HB2 H 3.30 . . 22 126 3 TRP HB3 H 3.26 . . 23 126 3 TRP HD1 H 7.26 . . 24 126 3 TRP HE1 H 10.20 . . 25 126 3 TRP HE3 H 7.47 . . 26 126 3 TRP HZ2 H 7.62 . . 27 126 3 TRP HZ3 H 7.22 . . 28 126 3 TRP HH2 H 7.14 . . 29 127 4 ASP H H 8.14 . . 30 127 4 ASP HA H 4.35 . . 31 127 4 ASP HB2 H 2.55 . . 32 127 4 ASP HB3 H 2.35 . . 33 128 5 GLU H H 8.03 . . 34 128 5 GLU HA H 4.10 . . 35 128 5 GLU HB2 H 2.03 . . 36 128 5 GLU HB3 H 1.90 . . 37 128 5 GLU HG2 H 2.34 . . 38 129 6 ALA H H 8.29 . . 39 129 6 ALA HA H 4.21 . . 40 129 6 ALA HB H 1.38 . . 41 130 7 ALA H H 8.17 . . 42 130 7 ALA HA H 4.23 . . 43 130 7 ALA HB H 1.37 . . 44 131 8 VAL H H 8.09 . . 45 131 8 VAL HA H 3.99 . . 46 131 8 VAL HB H 2.04 . . 47 131 8 VAL HG1 H 0.93 . . 48 131 8 VAL HG2 H 0.90 . . 49 132 9 ASN H H 8.49 . . 50 132 9 ASN HA H 4.69 . . 51 132 9 ASN HB2 H 2.84 . . 52 132 9 ASN HB3 H 2.72 . . 53 132 9 ASN HD21 H 7.66 . . 54 132 9 ASN HD22 H 6.97 . . 55 133 10 LEU H H 8.32 . . 56 133 10 LEU HA H 4.26 . . 57 133 10 LEU HB2 H 1.62 . . 58 133 10 LEU HB3 H 1.62 . . 59 133 10 LEU HG H 1.62 . . 60 133 10 LEU HD1 H 0.91 . . 61 133 10 LEU HD2 H 0.85 . . 62 134 11 ALA H H 8.20 . . 63 134 11 ALA HA H 4.27 . . 64 134 11 ALA HB H 1.39 . . 65 135 12 LYS H H 8.20 . . 66 135 12 LYS HA H 4.36 . . 67 135 12 LYS HB2 H 1.86 . . 68 135 12 LYS HG2 H 1.47 . . 69 135 12 LYS HG3 H 1.47 . . 70 135 12 LYS HD2 H 1.74 . . 71 135 12 LYS HD3 H 1.74 . . 72 135 12 LYS HE2 H 3.14 . . 73 135 12 LYS HE3 H 3.14 . . 74 135 12 LYS HZ H 7.37 . . 75 136 13 SER H H 8.36 . . 76 136 13 SER HA H 4.43 . . 77 136 13 SER HB2 H 3.87 . . 78 137 14 ARG H H 8.12 . . 79 137 14 ARG HA H 4.21 . . 80 137 14 ARG HB2 H 1.87 . . 81 137 14 ARG HB3 H 1.72 . . 82 137 14 ARG HG2 H 1.75 . . 83 137 14 ARG HG3 H 1.60 . . 84 137 14 ARG HD2 H 3.18 . . 85 137 14 ARG HD3 H 3.18 . . 86 137 14 ARG HH11 H 7.20 . . stop_ save_ save_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $conditions_2 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'fragment corresponding to Lys helix G (residues 124-137)' _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 1 124 1 LYS HA H 4.02 . . 2 124 1 LYS HB2 H 1.95 . . 3 124 1 LYS HB3 H 1.89 . . 4 124 1 LYS HG2 H 1.51 . . 5 124 1 LYS HG3 H 1.51 . . 6 124 1 LYS HD2 H 1.70 . . 7 124 1 LYS HD3 H 1.70 . . 8 124 1 LYS HE2 H 2.98 . . 9 124 1 LYS HE3 H 2.98 . . 10 124 1 LYS HZ H 7.47 . . 11 125 2 ARG H H 8.58 . . 12 125 2 ARG HA H 4.16 . . 13 125 2 ARG HB2 H 1.97 . . 14 125 2 ARG HB3 H 1.78 . . 15 125 2 ARG HG2 H 1.55 . . 16 125 2 ARG HG3 H 1.42 . . 17 125 2 ARG HD2 H 3.06 . . 18 125 2 ARG HD3 H 3.06 . . 19 125 2 ARG HH11 H 6.98 . . 20 126 3 TRP H H 7.91 . . 21 126 3 TRP HA H 4.52 . . 22 126 3 TRP HB2 H 3.35 . . 23 126 3 TRP HD1 H 7.07 . . 24 126 3 TRP HE1 H 10.08 . . 25 126 3 TRP HE3 H 7.41 . . 26 126 3 TRP HZ2 H 7.46 . . 27 126 3 TRP HZ3 H 7.07 . . 28 126 3 TRP HH2 H 6.95 . . 29 127 4 ASP H H 7.43 . . 30 127 4 ASP HA H 4.25 . . 31 127 4 ASP HB2 H 2.57 . . 32 127 4 ASP HB3 H 2.54 . . 33 128 5 GLU H H 7.78 . . 34 128 5 GLU HA H 4.05 . . 35 128 5 GLU HB2 H 2.08 . . 36 128 5 GLU HG2 H 2.43 . . 37 129 6 ALA H H 8.03 . . 38 129 6 ALA HA H 4.23 . . 39 129 6 ALA HB H 1.53 . . 40 130 7 ALA H H 8.05 . . 41 130 7 ALA HA H 4.09 . . 42 130 7 ALA HB H 1.51 . . 43 131 8 VAL H H 7.79 . . 44 131 8 VAL HA H 3.67 . . 45 131 8 VAL HB H 2.12 . . 46 131 8 VAL HG1 H 1.04 . . 47 131 8 VAL HG2 H 0.95 . . 48 132 9 ASN H H 8.07 . . 49 132 9 ASN HA H 4.48 . . 50 132 9 ASN HB2 H 2.85 . . 51 132 9 ASN HB3 H 2.82 . . 52 132 9 ASN HD21 H 7.58 . . 53 132 9 ASN HD22 H 6.86 . . 54 133 10 LEU H H 8.16 . . 55 133 10 LEU HA H 4.17 . . 56 133 10 LEU HB2 H 1.84 . . 57 133 10 LEU HB3 H 1.84 . . 58 133 10 LEU HG H 1.73 . . 59 133 10 LEU HD1 H 0.94 . . 60 133 10 LEU HD2 H 0.92 . . 61 134 11 ALA H H 8.16 . . 62 134 11 ALA HA H 4.07 . . 63 134 11 ALA HB H 1.51 . . 64 135 12 LYS H H 8.06 . . 65 135 12 LYS HA H 4.21 . . 66 135 12 LYS HB2 H 1.95 . . 67 135 12 LYS HB3 H 1.89 . . 68 135 12 LYS HG2 H 1.51 . . 69 135 12 LYS HG3 H 1.51 . . 70 135 12 LYS HD2 H 1.70 . . 71 135 12 LYS HD3 H 1.70 . . 72 135 12 LYS HE2 H 2.98 . . 73 135 12 LYS HE3 H 2.98 . . 74 135 12 LYS HZ H 7.47 . . 75 136 13 SER H H 7.82 . . 76 136 13 SER HA H 4.48 . . 77 136 13 SER HB2 H 3.99 . . 78 136 13 SER HB3 H 3.99 . . 79 137 14 ARG H H 7.61 . . 80 137 14 ARG HA H 4.30 . . 81 137 14 ARG HB2 H 2.00 . . 82 137 14 ARG HB3 H 1.89 . . 83 137 14 ARG HG2 H 1.76 . . 84 137 14 ARG HG3 H 1.71 . . 85 137 14 ARG HD2 H 3.21 . . 86 137 14 ARG HD3 H 3.21 . . 87 137 14 ARG HH11 H 7.20 . . stop_ save_