data_3032 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Changing the Inhibitory Specificity and Function of the Proteinase Inhibitor Eglin c by Site-Directed Mutagenesis: Functional and Structural Investigation ; _BMRB_accession_number 3032 _BMRB_flat_file_name bmr3032.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _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 Heinz Dirk W. . 2 Hyberts Sven G. . 3 Peng Jeffrey W. . 4 Priestle John P. . 5 Wagner Gerhard . . 6 Grutter Markus G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Heinz, Dirk W., Hyberts, Sven G., Peng, Jeffrey W., Priestle, John P., Wagner, Gerhard, Grutter, Markus G., "Changing the Inhibitory Specificity and Function of the Proteinase Inhibitor Eglin c by Site-Directed Mutagenesis: Functional and Structural Investigation," Biochemistry 31 (37), 8755-8766 (1992). ; _Citation_title ; Changing the Inhibitory Specificity and Function of the Proteinase Inhibitor Eglin c by Site-Directed Mutagenesis: Functional and Structural Investigation ; _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 Heinz Dirk W. . 2 Hyberts Sven G. . 3 Peng Jeffrey W. . 4 Priestle John P. . 5 Wagner Gerhard . . 6 Grutter Markus G. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 31 _Journal_issue 37 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8755 _Page_last 8766 _Year 1992 _Details . save_ ################################## # Molecular system description # ################################## save_system_eglin_c _Saveframe_category molecular_system _Mol_system_name 'eglin c' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'eglin c' $eglin_c stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_eglin_c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'eglin c' _Name_variant L45R/D46S _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; XEFGSELKSFPEVVGKTVDQ AREYFTLHYPQYDVYFLPEG SPVTRSLRYNRVRVFXXXXX XXXXXXXXVG ; loop_ _Residue_seq_code _Residue_label 1 X 2 GLU 3 PHE 4 GLY 5 SER 6 GLU 7 LEU 8 LYS 9 SER 10 PHE 11 PRO 12 GLU 13 VAL 14 VAL 15 GLY 16 LYS 17 THR 18 VAL 19 ASP 20 GLN 21 ALA 22 ARG 23 GLU 24 TYR 25 PHE 26 THR 27 LEU 28 HIS 29 TYR 30 PRO 31 GLN 32 TYR 33 ASP 34 VAL 35 TYR 36 PHE 37 LEU 38 PRO 39 GLU 40 GLY 41 SER 42 PRO 43 VAL 44 THR 45 ARG 46 SER 47 LEU 48 ARG 49 TYR 50 ASN 51 ARG 52 VAL 53 ARG 54 VAL 55 PHE 56 X 57 X 58 X 59 X 60 X 61 X 62 X 63 X 64 X 65 X 66 X 67 X 68 X 69 VAL 70 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 PDB 1EGP "Proteinase Inhibitor Eglin C With Hydrolysed Reactive Center" 61.43 45 97.67 100.00 5.00e-21 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $eglin_c . . . . . . 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 $eglin_c '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 unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' 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 3 . na temperature 303 . 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 TSP H . . ppm 0 . . . . . 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 'eglin c' _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 . 41 SER H H 7.72 . 1 2 . 41 SER HA H 4.61 . 1 3 . 41 SER HB2 H 3.96 . 2 4 . 41 SER HB3 H 3.86 . 2 5 . 42 PRO HA H 4.48 . 1 6 . 42 PRO HB2 H 2.28 . 2 7 . 42 PRO HB3 H 1.88 . 2 8 . 42 PRO HG2 H 2.1 . 2 9 . 42 PRO HG3 H 2.02 . 2 10 . 43 VAL H H 8.12 . 1 11 . 43 VAL HA H 4.53 . 1 12 . 43 VAL HB H 2.11 . 1 13 . 43 VAL HG1 H .84 . 1 14 . 43 VAL HG2 H .95 . 1 15 . 44 THR H H 7.76 . 1 16 . 44 THR HA H 4.43 . 1 17 . 44 THR HB H 4.38 . 1 18 . 44 THR HG2 H 1.23 . 1 19 . 45 ARG H H 8.62 . 1 20 . 45 ARG HA H 4.31 . 1 21 . 46 SER H H 7.68 . 1 22 . 46 SER HA H 4.32 . 1 23 . 46 SER HB2 H 3.91 . 2 24 . 46 SER HB3 H 3.82 . 2 25 . 47 LEU H H 8.34 . 1 26 . 47 LEU HA H 4.7 . 1 27 . 47 LEU HB2 H 1.53 . 2 28 . 47 LEU HB3 H 1.45 . 2 29 . 47 LEU HD1 H .9 . 2 30 . 47 LEU HD2 H .83 . 2 31 . 48 ARG H H 8.9 . 1 32 . 48 ARG HA H 4.53 . 1 33 . 48 ARG HB2 H 1.83 . 2 34 . 48 ARG HB3 H 1.56 . 2 35 . 48 ARG HG2 H 1.53 . 1 36 . 48 ARG HG3 H 1.53 . 1 37 . 48 ARG HD2 H 3.15 . 1 38 . 48 ARG HD3 H 3.15 . 1 39 . 48 ARG HE H 7.28 . 1 40 . 49 TYR H H 8.47 . 1 41 . 49 TYR HA H 4.28 . 1 42 . 49 TYR HB2 H 2.85 . 1 43 . 49 TYR HB3 H 3.31 . 1 44 . 49 TYR HD1 H 7.15 . 1 45 . 49 TYR HD2 H 7.15 . 1 46 . 49 TYR HE1 H 6.83 . 1 47 . 49 TYR HE2 H 6.83 . 1 48 . 50 ASN H H 7.94 . 1 49 . 50 ASN HA H 4.96 . 1 50 . 50 ASN HB2 H 3.25 . 2 51 . 50 ASN HB3 H 2.63 . 2 52 . 50 ASN HD21 H 7.84 . 2 53 . 50 ASN HD22 H 7.63 . 2 54 . 51 ARG H H 7.3 . 1 55 . 51 ARG HA H 5.4 . 1 56 . 51 ARG HB2 H 2.29 . 2 57 . 51 ARG HB3 H 1.45 . 2 58 . 51 ARG HG2 H 1.79 . 1 59 . 51 ARG HG3 H 1.79 . 1 60 . 51 ARG HD2 H 2.93 . 2 61 . 51 ARG HD3 H 2.85 . 2 62 . 51 ARG HE H 9.16 . 1 63 . 52 VAL H H 8.37 . 1 64 . 52 VAL HA H 4.13 . 1 65 . 52 VAL HB H 1.2 . 1 66 . 52 VAL HG1 H .19 . 1 67 . 52 VAL HG2 H .19 . 1 68 . 53 ARG H H 8.67 . 1 69 . 53 ARG HA H 4.43 . 1 70 . 53 ARG HB2 H 1.76 . 2 71 . 53 ARG HB3 H 1.49 . 2 72 . 53 ARG HG2 H 1.19 . 2 73 . 53 ARG HG3 H .89 . 2 74 . 54 VAL H H 8.69 . 1 75 . 54 VAL HA H 4.13 . 1 76 . 54 VAL HB H 1.41 . 1 77 . 54 VAL HG1 H .98 . 2 78 . 54 VAL HG2 H .18 . 2 79 . 55 PHE H H 9.21 . 1 80 . 55 PHE HA H 6.08 . 1 81 . 55 PHE HB2 H 2.83 . 2 82 . 55 PHE HB3 H 2.72 . 2 83 . 55 PHE HD1 H 7.13 . 1 84 . 55 PHE HD2 H 7.13 . 1 85 . 55 PHE HE1 H 7.05 . 1 86 . 55 PHE HE2 H 7.05 . 1 87 . 55 PHE HZ H 7.13 . 1 88 . 69 VAL H H 8.53 . 1 89 . 69 VAL HA H 4.65 . 1 90 . 69 VAL HB H 2.15 . 1 91 . 69 VAL HG1 H 1.18 . 1 92 . 69 VAL HG2 H 1.09 . 1 93 . 70 GLY H H 8.83 . 1 94 . 70 GLY HA2 H 3.42 . 2 95 . 70 GLY HA3 H 4.34 . 2 stop_ save_