data_7157 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR spectroscopy of T4 Lysozyme peptide fragments ; _BMRB_accession_number 7157 _BMRB_flat_file_name bmr7157.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 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 256 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 F' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'fragment corresponding to Lys Helix F (residues 113-125)' $HELIX_F 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_F _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'helix F (lys 113-125)' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence GFTNSLRMLQQKR loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PHE 3 3 THR 4 4 ASN 5 5 SER 6 6 LEU 7 7 ARG 8 8 MET 9 9 LEU 10 10 GLN 11 11 GLN 12 12 LYS 13 13 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_F . . . . . . 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_F '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_F . 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_F . mM 1 2 . TFE 50 % . . . H2O 40 % . . . D2O 10 % . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HELIX_F . 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 278 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 283 0 K stop_ save_ save_conditions_3 _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 F (residues 113-125)' _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 PHE H H 8.78 . . 2 2 2 PHE HA H 4.78 . . 3 2 2 PHE HB2 H 3.17 . . 4 2 2 PHE HB3 H 3.04 . . 5 2 2 PHE HD1 H 7.28 . . 6 2 2 PHE HD2 H 7.28 . . 7 2 2 PHE HE1 H 7.38 . . 8 2 2 PHE HE2 H 7.38 . . 9 2 2 PHE HZ H 7.35 . . 10 3 3 THR H H 8.40 . . 11 3 3 THR HA H 4.28 . . 12 3 3 THR HB H 4.09 . . 13 3 3 THR HG2 H 1.18 . . 14 4 4 ASN H H 8.61 . . 15 4 4 ASN HA H 4.68 . . 16 4 4 ASN HB2 H 2.87 . . 17 4 4 ASN HB3 H 2.80 . . 18 4 4 ASN HD21 H 7.78 . . 19 5 5 SER H H 8.40 . . 20 5 5 SER HA H 4.30 . . 21 5 5 SER HB2 H 3.92 . . 22 5 5 SER HB3 H 3.87 . . 23 6 6 LEU H H 8.36 . . 24 6 6 LEU HA H 4.25 . . 25 6 6 LEU HB2 H 1.66 . . 26 6 6 LEU HB3 H 1.66 . . 27 6 6 LEU HG H 1.62 . . 28 6 6 LEU HD1 H 0.94 . . 29 6 6 LEU HD2 H 0.88 . . 30 7 7 ARG H H 8.30 . . 31 7 7 ARG HA H 4.23 . . 32 7 7 ARG HB2 H 1.85 . . 33 7 7 ARG HB3 H 1.73 . . 34 7 7 ARG HG2 H 1.62 . . 35 7 7 ARG HG3 H 1.62 . . 36 7 7 ARG HD2 H 3.22 . . 37 7 7 ARG HD3 H 3.22 . . 38 7 7 ARG HH11 H 7.26 . . 39 7 7 ARG HH12 H 7.24 . . 40 8 8 MET H H 8.37 . . 41 8 8 MET HA H 4.45 . . 42 8 8 MET HB2 H 2.10 . . 43 8 8 MET HB3 H 2.00 . . 44 8 8 MET HG2 H 2.61 . . 45 8 8 MET HG3 H 2.54 . . 46 8 8 MET HE H 2.12 . . 47 9 9 LEU H H 8.34 . . 48 9 9 LEU HA H 4.31 . . 49 9 9 LEU HB2 H 1.66 . . 50 9 9 LEU HB3 H 1.66 . . 51 9 9 LEU HG H 1.62 . . 52 9 9 LEU HD1 H 0.94 . . 53 9 9 LEU HD2 H 0.88 . . 54 10 10 GLN H H 8.43 . . 55 10 10 GLN HA H 4.29 . . 56 10 10 GLN HB2 H 2.11 . . 57 10 10 GLN HB3 H 2.00 . . 58 10 10 GLN HG2 H 2.39 . . 59 10 10 GLN HG3 H 2.39 . . 60 10 10 GLN HE21 H 7.70 . . 61 10 10 GLN HE22 H 7.67 . . 62 11 11 GLN H H 8.49 . . 63 11 11 GLN HA H 4.29 . . 64 11 11 GLN HB2 H 2.11 . . 65 11 11 GLN HB3 H 2.00 . . 66 11 11 GLN HG2 H 2.39 . . 67 11 11 GLN HG3 H 2.39 . . 68 11 11 GLN HE21 H 7.70 . . 69 11 11 GLN HE22 H 7.67 . . 70 12 12 LYS H H 8.55 . . 71 12 12 LYS HA H 4.29 . . 72 12 12 LYS HB2 H 1.86 . . 73 12 12 LYS HB3 H 1.78 . . 74 12 12 LYS HG2 H 1.46 . . 75 12 12 LYS HG3 H 1.46 . . 76 12 12 LYS HD2 H 1.70 . . 77 12 12 LYS HD3 H 1.70 . . 78 12 12 LYS HE2 H 3.02 . . 79 12 12 LYS HE3 H 3.02 . . 80 12 12 LYS HZ H 7.60 . . 81 13 13 ARG H H 8.25 . . 82 13 13 ARG HA H 4.18 . . 83 13 13 ARG HB2 H 1.85 . . 84 13 13 ARG HB3 H 1.73 . . 85 13 13 ARG HG2 H 1.62 . . 86 13 13 ARG HG3 H 1.62 . . 87 13 13 ARG HD2 H 3.22 . . 88 13 13 ARG HD3 H 3.22 . . 89 13 13 ARG HH11 H 7.26 . . 90 13 13 ARG HH12 H 7.24 . . 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 F (residues 113-125)' _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 GLY HA2 H 3.96 . . 2 1 1 GLY HA3 H 3.86 . . 3 2 2 PHE H H 8.79 . . 4 2 2 PHE HA H 4.67 . . 5 2 2 PHE HB2 H 3.18 . . 6 2 2 PHE HD1 H 7.30 . . 7 2 2 PHE HD2 H 7.30 . . 8 2 2 PHE HE1 H 7.33 . . 9 2 2 PHE HE2 H 7.33 . . 10 2 2 PHE HZ H 7.36 . . 11 3 3 THR H H 8.13 . . 12 3 3 THR HA H 4.24 . . 13 3 3 THR HB H 4.15 . . 14 3 3 THR HG2 H 1.25 . . 15 4 4 ASN H H 8.19 . . 16 4 4 ASN HA H 4.65 . . 17 4 4 ASN HB2 H 2.89 . . 18 4 4 ASN HD21 H 7.70 . . 19 4 4 ASN HD22 H 6.90 . . 20 5 5 SER H H 8.13 . . 21 5 5 SER HA H 4.35 . . 22 5 5 SER HB2 H 4.00 . . 23 6 6 LEU H H 8.03 . . 24 6 6 LEU HA H 4.19 . . 25 6 6 LEU HB2 H 1.67 . . 26 6 6 LEU HG H 1.63 . . 27 6 6 LEU HD1 H 0.94 . . 28 6 6 LEU HD2 H 0.88 . . 29 7 7 ARG H H 7.92 . . 30 7 7 ARG HA H 4.13 . . 31 7 7 ARG HB2 H 1.93 . . 32 7 7 ARG HB3 H 1.80 . . 33 7 7 ARG HG2 H 1.68 . . 34 7 7 ARG HG3 H 1.68 . . 35 7 7 ARG HD2 H 3.24 . . 36 7 7 ARG HD3 H 3.24 . . 37 7 7 ARG HH11 H 7.23 . . 38 8 8 MET H H 7.90 . . 39 8 8 MET HA H 4.32 . . 40 8 8 MET HB2 H 2.22 . . 41 8 8 MET HG2 H 2.71 . . 42 8 8 MET HG3 H 2.61 . . 43 9 9 LEU H H 7.96 . . 44 9 9 LEU HA H 4.23 . . 45 9 9 LEU HB2 H 1.90 . . 46 9 9 LEU HG H 1.80 . . 47 9 9 LEU HD1 H 0.95 . . 48 9 9 LEU HD2 H 0.92 . . 49 10 10 GLN H H 7.98 . . 50 10 10 GLN HA H 4.22 . . 51 10 10 GLN HB2 H 2.20 . . 52 10 10 GLN HG2 H 2.56 . . 53 10 10 GLN HG3 H 2.43 . . 54 10 10 GLN HE21 H 7.54 . . 55 10 10 GLN HE22 H 6.73 . . 56 11 11 GLN H H 7.87 . . 57 11 11 GLN HA H 4.32 . . 58 11 11 GLN HB2 H 2.23 . . 59 11 11 GLN HB3 H 2.13 . . 60 11 11 GLN HG2 H 2.50 . . 61 11 11 GLN HE21 H 7.54 . . 62 11 11 GLN HE22 H 6.73 . . 63 12 12 LYS H H 8.06 . . 64 12 12 LYS HA H 4.36 . . 65 12 12 LYS HB2 H 1.97 . . 66 12 12 LYS HB3 H 1.90 . . 67 12 12 LYS HG2 H 1.54 . . 68 12 12 LYS HG3 H 1.54 . . 69 12 12 LYS HD2 H 1.75 . . 70 12 12 LYS HD3 H 1.75 . . 71 12 12 LYS HE2 H 3.04 . . 72 12 12 LYS HE3 H 3.04 . . 73 12 12 LYS HZ H 7.67 . . 74 13 13 ARG H H 8.08 . . 75 13 13 ARG HA H 4.37 . . 76 13 13 ARG HB2 H 1.97 . . 77 13 13 ARG HB3 H 1.81 . . 78 13 13 ARG HG2 H 1.70 . . 79 13 13 ARG HG3 H 1.70 . . 80 13 13 ARG HD2 H 3.24 . . 81 13 13 ARG HD3 H 3.24 . . 82 13 13 ARG HH11 H 7.25 . . stop_ save_ save_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $conditions_3 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'fragment corresponding to Lys Helix F (residues 113-125)' _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 GLY HA2 H 4.06 . . 2 1 1 GLY HA3 H 3.93 . . 3 2 2 PHE H H 8.75 . . 4 2 2 PHE HA H 4.52 . . 5 2 2 PHE HB2 H 3.23 . . 6 2 2 PHE HB3 H 3.18 . . 7 2 2 PHE HD1 H 7.17 . . 8 2 2 PHE HD2 H 7.17 . . 9 2 2 PHE HE1 H 7.28 . . 10 2 2 PHE HE2 H 7.28 . . 11 2 2 PHE HZ H 7.25 . . 12 3 3 THR H H 8.34 . . 13 3 3 THR HA H 4.21 . . 14 3 3 THR HB H 3.85 . . 15 3 3 THR HG2 H 1.25 . . 16 4 4 ASN H H 7.97 . . 17 4 4 ASN HA H 4.53 . . 18 4 4 ASN HB2 H 2.86 . . 19 4 4 ASN HD21 H 7.74 . . 20 4 4 ASN HD22 H 6.96 . . 21 5 5 SER H H 8.04 . . 22 5 5 SER HA H 4.29 . . 23 5 5 SER HB2 H 3.98 . . 24 5 5 SER HB3 H 3.86 . . 25 6 6 LEU H H 7.95 . . 26 6 6 LEU HA H 4.05 . . 27 6 6 LEU HB2 H 1.73 . . 28 6 6 LEU HB3 H 1.53 . . 29 6 6 LEU HG H 1.53 . . 30 6 6 LEU HD1 H 0.85 . . 31 6 6 LEU HD2 H 0.82 . . 32 7 7 ARG H H 7.92 . . 33 7 7 ARG HA H 4.08 . . 34 7 7 ARG HB2 H 1.96 . . 35 7 7 ARG HB3 H 1.67 . . 36 7 7 ARG HG2 H 1.80 . . 37 7 7 ARG HG3 H 1.80 . . 38 7 7 ARG HD2 H 3.20 . . 39 7 7 ARG HD3 H 3.20 . . 40 8 8 MET H H 7.94 . . 41 8 8 MET HA H 4.26 . . 42 8 8 MET HB2 H 2.25 . . 43 8 8 MET HG2 H 2.74 . . 44 8 8 MET HG3 H 2.60 . . 45 9 9 LEU H H 7.88 . . 46 9 9 LEU HA H 4.09 . . 47 9 9 LEU HB2 H 1.97 . . 48 9 9 LEU HB3 H 1.89 . . 49 9 9 LEU HG H 1.68 . . 50 9 9 LEU HD1 H 0.95 . . 51 9 9 LEU HD2 H 0.90 . . 52 10 10 GLN H H 8.02 . . 53 10 10 GLN HA H 4.04 . . 54 10 10 GLN HB2 H 2.26 . . 55 10 10 GLN HB3 H 2.11 . . 56 10 10 GLN HG2 H 2.47 . . 57 10 10 GLN HG3 H 2.39 . . 58 10 10 GLN HE21 H 7.50 . . 59 10 10 GLN HE22 H 6.80 . . 60 11 11 GLN H H 7.79 . . 61 11 11 GLN HA H 4.19 . . 62 11 11 GLN HB2 H 2.14 . . 63 11 11 GLN HG2 H 2.53 . . 64 11 11 GLN HG3 H 2.47 . . 65 11 11 GLN HE21 H 7.50 . . 66 11 11 GLN HE22 H 6.80 . . 67 12 12 LYS H H 7.81 . . 68 12 12 LYS HA H 4.29 . . 69 12 12 LYS HB2 H 1.94 . . 70 12 12 LYS HG2 H 1.54 . . 71 12 12 LYS HG3 H 1.54 . . 72 12 12 LYS HD2 H 1.71 . . 73 12 12 LYS HD3 H 1.71 . . 74 12 12 LYS HE2 H 3.01 . . 75 12 12 LYS HE3 H 3.01 . . 76 12 12 LYS HZ H 7.48 . . 77 13 13 ARG H H 7.63 . . 78 13 13 ARG HA H 4.24 . . 79 13 13 ARG HB2 H 1.83 . . 80 13 13 ARG HG2 H 1.82 . . 81 13 13 ARG HG3 H 1.82 . . 82 13 13 ARG HD2 H 3.20 . . 83 13 13 ARG HD3 H 3.20 . . 84 13 13 ARG HH11 H 7.14 . . stop_ save_