data_1771 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H-NMR Study of the Intramolecular Interaction of a Substrate Analogue Covalently Attached to Aspartic Acid-101 in Lysozyme ; _BMRB_accession_number 1771 _BMRB_flat_file_name bmr1771.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _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 Ueda Tadashi . . 2 Isakari Yoshimasa . . 3 Aoki Hidenori . . 4 Yasukochi Takanori . . 5 Masutomo Shun-ichi . . 6 Kawano Keiichi . . 7 Terada Yoshihiro . . 8 Yamada Hidenori . . 9 Imoto Taiji . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 38 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-15 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Ueda, Tadashi, Isakari, Yoshimasa, Aoki, Hidenori, Yasukochi, Takanori, Masutomo, Shun-ichi, Kawano, Keiichi, Terada, Yoshihiro, Yamada, Hidenori, Imoto, Taiji, "1H-NMR Study of the Intramolecular Interaction of a Substrate Analogue Covalently Attached to Aspartic Acid-101 in Lysozyme," J. Biochem. 109, 690-698 (1991). ; _Citation_title ; 1H-NMR Study of the Intramolecular Interaction of a Substrate Analogue Covalently Attached to Aspartic Acid-101 in Lysozyme ; _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 Ueda Tadashi . . 2 Isakari Yoshimasa . . 3 Aoki Hidenori . . 4 Yasukochi Takanori . . 5 Masutomo Shun-ichi . . 6 Kawano Keiichi . . 7 Terada Yoshihiro . . 8 Yamada Hidenori . . 9 Imoto Taiji . . stop_ _Journal_abbreviation 'J. Biochem.' _Journal_volume 109 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 690 _Page_last 698 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_lysozyme _Saveframe_category molecular_system _Mol_system_name lysozyme _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label lysozyme $lysozyme stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_lysozyme _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common lysozyme _Name_variant 'lysosyme A101-alpha-O-methyl N-glycylglucosaminide' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; XXFXXXXLXXXMXXXXLXXY XXYXXXXWXXXXXFXXXFNT XXXXXXXXXXTXYXXLXXNX XWWCNXXXXXXXXXXXXXXX XXXXXXXIXXXVXXXXXIXX XXXXMXAWXXWXXXXXXXXX XXW ; loop_ _Residue_seq_code _Residue_label 1 X 2 X 3 PHE 4 X 5 X 6 X 7 X 8 LEU 9 X 10 X 11 X 12 MET 13 X 14 X 15 X 16 X 17 LEU 18 X 19 X 20 TYR 21 X 22 X 23 TYR 24 X 25 X 26 X 27 X 28 TRP 29 X 30 X 31 X 32 X 33 X 34 PHE 35 X 36 X 37 X 38 PHE 39 ASN 40 THR 41 X 42 X 43 X 44 X 45 X 46 X 47 X 48 X 49 X 50 X 51 THR 52 X 53 TYR 54 X 55 X 56 LEU 57 X 58 X 59 ASN 60 X 61 X 62 TRP 63 TRP 64 CYS 65 ASN 66 X 67 X 68 X 69 X 70 X 71 X 72 X 73 X 74 X 75 X 76 X 77 X 78 X 79 X 80 X 81 X 82 X 83 X 84 X 85 X 86 X 87 X 88 ILE 89 X 90 X 91 X 92 VAL 93 X 94 X 95 X 96 X 97 X 98 ILE 99 X 100 X 101 aMGG_D 102 X 103 X 104 X 105 MET 106 X 107 ALA 108 TRP 109 X 110 X 111 TRP 112 X 113 X 114 X 115 X 116 X 117 X 118 X 119 X 120 X 121 X 122 X 123 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2008-03-03 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 1773 lysozyme 100.00 28 100 100 4e-12 stop_ save_ ###################### # Polymer residues # ###################### save_aMGG_D _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common '4-(alpha-O-methyl N-glycylglucosaminidyl)-L-aspartic amide' _Abbreviation_common aMGG_D _BMRB_code . _PDB_code . _Standard_residue_derivative . loop_ _Mol_label _Residue_seq_code $lysozyme 101 stop_ _Molecular_mass . _Mol_paramagnetic . _Details . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Tissue $lysozyme chicken 9031 Eukaryota Metazoa Gallus gallus generic 'egg white' 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 $lysozyme 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.8 . n/a temperature 329 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label p-dioxane H . . ppm 3.74 . . . . . $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_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name lysozyme _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 . 8 LEU HG H 1.48 . 1 2 . 8 LEU HD1 H -.03 . 1 3 . 12 MET HE H 1.65 . 1 4 . 17 LEU HD2 H -.62 . 1 5 . 23 TYR HD1 H 6.7 . 1 6 . 23 TYR HD2 H 6.7 . 1 7 . 23 TYR HE1 H 6.7 . 1 8 . 23 TYR HE2 H 6.7 . 1 9 . 28 TRP HE3 H 6.73 . 1 10 . 28 TRP HZ3 H 6.24 . 1 11 . 39 ASN HA H 5.41 . 1 12 . 40 THR HG1 H 1.61 . 1 13 . 51 THR HG1 H .32 . 1 14 . 56 LEU HD1 H .3 . 1 15 . 59 ASN HA H 5.64 . 1 16 . 62 TRP H H 10.12 . 1 17 . 63 TRP H H 10.24 . 1 18 . 63 TRP HD1 H 7.68 . 1 19 . 63 TRP HE3 H 7.76 . 1 20 . 64 CYS HA H 5.81 . 1 21 . 65 ASN HA H 5.46 . 1 22 . 88 ILE HG2 H .74 . 1 23 . 88 ILE HD1 H .26 . 1 24 . 92 VAL HG1 H .48 . 1 25 . 98 ILE HG12 H 2.05 . 2 26 . 98 ILE HG13 H .59 . 2 27 . 98 ILE HG2 H -.31 . 1 28 . 105 MET HB2 H -.97 . 1 29 . 105 MET HB3 H -.97 . 1 30 . 105 MET HE H -.01 . 1 31 . 107 ALA HB H .64 . 1 32 . 108 TRP H H 10.02 . 1 33 . 108 TRP HZ2 H 6.92 . 1 34 . 108 TRP HZ3 H 6.44 . 1 35 . 111 TRP H H 10.39 . 1 36 . 123 TRP H H 10.71 . 1 37 . 123 TRP HD1 H 7.52 . 1 38 . 123 TRP HZ2 H 7.75 . 1 stop_ save_