data_27863 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR 1H chemical shifts assignment heptapeptide EVNPPAP ; _BMRB_accession_number 27863 _BMRB_flat_file_name bmr27863.str _Entry_type original _Submission_date 2019-04-01 _Accession_date 2019-04-01 _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 Pichlo Christian . . 2 Jutten Linda . . 3 Wojtalla Fabian . . 4 Schacherl Magdalena . . 5 Diaz Dolores . . 6 Baumann Ulrich . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 43 "13C chemical shifts" 23 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-10 update BMRB 'update entry citation' 2019-05-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27862 'peptide EVNPAVP' 27864 'peptide EVNAPVP' stop_ _Original_release_date 2019-04-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular determinants of the mechanism and substrate specificity of Clostridium difficile proline-proline endopeptidase-1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31182482 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pichlo Christian . . 2 Jutten Linda . . 3 Wojtalla Fabian . . 4 Schacherl Magdalena . . 5 Diaz Dolores . . 6 Baumann Ulrich . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 294 _Journal_issue 30 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11525 _Page_last 11535 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'EVNPPVP heptapeptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'EVNPPVP heptapeptide' $PP_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PP_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PP_peptide _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 7 _Mol_residue_sequence ; EVNPPVP ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 VAL 3 ASN 4 PRO 5 PRO 6 VAL 7 PRO 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 $PP_peptide . . . . . . 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 $PP_peptide '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 _Isotopic_labeling $PP_peptide 2 mM 'natural abundance' 'PBS buffer' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.175 . M pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'EVNPPVP heptapeptide' _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 GLU H H 8.317 0.020 1 2 1 1 GLU HA H 4.257 0.020 1 3 1 1 GLU HB2 H 1.987 0.020 2 4 1 1 GLU HB3 H 1.884 0.020 2 5 1 1 GLU HG2 H 2.236 0.020 1 6 1 1 GLU HG3 H 2.236 0.020 1 7 1 1 GLU CA C 53.709 0.3 1 8 1 1 GLU CB C 27.611 0.3 1 9 1 1 GLU CG C 33.475 0.3 1 10 2 2 VAL H H 8.258 0.020 1 11 2 2 VAL HA H 4.106 0.020 1 12 2 2 VAL HB H 2.036 0.020 1 13 2 2 VAL HG1 H 0.914 0.020 1 14 2 2 VAL HG2 H 0.914 0.020 1 15 2 2 VAL CA C 59.491 0.3 1 16 2 2 VAL CB C 30.063 0.3 1 17 2 2 VAL CG1 C 17.438 0.3 1 18 3 3 ASN H H 8.585 0.020 1 19 3 3 ASN HA H 5.005 0.020 1 20 3 3 ASN HB2 H 2.777 0.020 2 21 3 3 ASN HB3 H 2.628 0.020 2 22 3 3 ASN HD21 H 6.942 0.020 1 23 3 3 ASN HD22 H 7.600 0.020 1 24 3 3 ASN CA C 48.572 0.3 1 25 3 3 ASN CB C 36.034 0.3 1 26 4 4 PRO HA H 4.666 0.020 1 27 4 4 PRO HB2 H 2.324 0.020 2 28 4 4 PRO HB3 H 1.925 0.020 2 29 4 4 PRO HG2 H 2.033 0.020 1 30 4 4 PRO HG3 H 2.033 0.020 1 31 4 4 PRO HD2 H 3.793 0.020 2 32 4 4 PRO HD3 H 3.691 0.020 2 33 4 4 PRO CA C 58.723 0.3 1 34 4 4 PRO CB C 28.101 0.3 1 35 4 4 PRO CG C 24.522 0.3 1 36 4 4 PRO CD C 47.837 0.3 1 37 5 5 PRO HA H 4.455 0.020 1 38 5 5 PRO HB2 H 2.265 0.020 2 39 5 5 PRO HB3 H 1.867 0.020 2 40 5 5 PRO HG2 H 1.997 0.020 2 41 5 5 PRO HG3 H 1.888 0.020 2 42 5 5 PRO HD2 H 3.805 0.020 2 43 5 5 PRO HD3 H 3.649 0.020 2 44 5 5 PRO CA C 60.088 0.3 1 45 5 5 PRO CB C 29.203 0.3 1 46 5 5 PRO CG C 24.578 0.3 1 47 5 5 PRO CD C 47.693 0.3 1 48 6 6 VAL H H 8.198 0.020 1 49 6 6 VAL HA H 4.413 0.020 1 50 6 6 VAL HB H 2.089 0.020 1 51 6 6 VAL HG1 H 0.967 0.020 1 52 6 6 VAL HG2 H 0.967 0.020 1 53 6 6 VAL CA C 56.932 0.3 1 54 6 6 VAL CB C 29.721 0.3 1 55 6 6 VAL CG1 C 17.260 0.3 1 56 7 7 PRO HA H 4.350 0.020 1 57 7 7 PRO HB2 H 2.305 0.020 2 58 7 7 PRO HB3 H 1.923 0.020 2 59 7 7 PRO HG2 H 2.051 0.020 1 60 7 7 PRO HG3 H 2.051 0.020 1 61 7 7 PRO HD2 H 3.852 0.020 2 62 7 7 PRO HD3 H 3.693 0.020 2 63 7 7 PRO CA C 60.429 0.3 1 64 7 7 PRO CB C 29.538 0.3 1 65 7 7 PRO CG C 24.613 0.3 1 66 7 7 PRO CD C 48.198 0.3 1 stop_ save_