data_7215 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H Chemical Shift Assignments for J7 ; _BMRB_accession_number 7215 _BMRB_flat_file_name bmr7215.str _Entry_type original _Submission_date 2006-07-03 _Accession_date 2006-07-07 _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 Sabo Jennifer K. . 2 Keizer David W. . 3 Feng Zhi-Ping . . 4 Casey Joanne L. . 5 Parisi Kathy . . 6 Coley Andrew M. . 7 Foley Michael . . 8 Norton Raymond S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 103 "coupling constants" 16 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-01-09 original author . stop_ _Original_release_date 2007-01-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Mimotopes of Apical Membrane Antigen 1: Structures of Phage-Derived Peptides Recognized by the Inhibitory Monoclonal Antibody 4G2dc1 and Design of a More Active Analogue ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17060469 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sabo Jennifer K. . 2 Keizer David W. . 3 Feng Zhi-Ping . . 4 Casey Joanne L. . 5 Parisi Kathy . . 6 Coley Andrew M. . 7 Foley Michael . . 8 Norton Raymond S. . stop_ _Journal_abbreviation 'Infect. Immun.' _Journal_volume 75 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 61 _Page_last 73 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name J7 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label J7 $J7_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'antigen mimic' stop_ _Database_query_date . _Details peptide save_ ######################## # Monomeric polymers # ######################## save_J7_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common J7 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'antigen mimic' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; LASLRKAFADTVPVRPPSNY G ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 ALA 3 SER 4 LEU 5 ARG 6 LYS 7 ALA 8 PHE 9 ALA 10 ASP 11 THR 12 VAL 13 PRO 14 VAL 15 ARG 16 PRO 17 PRO 18 SER 19 ASN 20 TYR 21 GLY 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 _Strain $J7_peptide 'Enterobacteria phage M13' 10870 Viruses . Inovirus 'Inovirus Enterobacteria phage' M13 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 $J7_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 $J7_peptide 1 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ _Details ; data collection processing ; save_ save_software_2 _Saveframe_category software _Name XEASY _Version 1.3.13 _Details ; peak assignments. C. Bartels et. al., J. Biomol. NMR 1995, 6, 1-10. ; save_ save_software_3 _Saveframe_category software _Name CYANA _Version 1.0.6 _Details ; structure solution. T. Herrmann et. al., J. Mol. Biol. 2002, 319, 209-27. ; save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.3 _Details ; refinement. C.D. Schwieters et. al., J. Magn. Reson. 2003, 160, 65-73. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer 'Bruker Biospin' _Model AMX _Field_strength 500 _Details . save_ save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer 'Bruker Biospin' _Model DRX _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_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_1H-1H_DQF-COSY _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_1H-1H_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 0.1 pH temperature 278 0.2 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 DSS H 1 'methyl protons' ppm 0.0 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_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 J7 _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 LEU HA H 4.00 0.02 1 2 1 1 LEU HB3 H 1.76 0.02 1 3 1 1 LEU HG H 1.67 0.02 1 4 1 1 LEU HD1 H 0.95 0.02 1 5 2 2 ALA H H 8.81 0.02 1 6 2 2 ALA HA H 4.39 0.02 1 7 2 2 ALA HB H 1.41 0.02 1 8 3 3 SER H H 8.54 0.02 1 9 3 3 SER HA H 4.40 0.02 1 10 3 3 SER HB3 H 3.79 0.02 1 11 4 4 LEU H H 8.51 0.02 1 12 4 4 LEU HA H 4.35 0.02 1 13 4 4 LEU HB3 H 1.62 0.02 1 14 4 4 LEU HG H 1.68 0.02 1 15 4 4 LEU HD1 H 0.87 0.02 1 16 4 4 LEU HD2 H 0.94 0.02 1 17 5 5 ARG H H 8.44 0.02 1 18 5 5 ARG HA H 4.28 0.02 1 19 5 5 ARG HB2 H 1.73 0.02 2 20 5 5 ARG HB3 H 1.79 0.02 2 21 5 5 ARG HG3 H 1.60 0.02 1 22 5 5 ARG HD3 H 3.18 0.02 1 23 5 5 ARG HE H 7.20 0.02 1 24 6 6 LYS H H 8.49 0.02 1 25 6 6 LYS HA H 4.27 0.02 1 26 6 6 LYS HB2 H 1.60 0.02 2 27 6 6 LYS HB3 H 1.72 0.02 2 28 6 6 LYS HG3 H 1.40 0.02 1 29 6 6 LYS HD3 H 1.69 0.02 1 30 6 6 LYS HE3 H 2.96 0.02 1 31 6 6 LYS HZ H 7.61 0.02 1 32 7 7 ALA H H 8.48 0.02 1 33 7 7 ALA HA H 4.22 0.02 1 34 7 7 ALA HB H 1.30 0.02 1 35 8 8 PHE H H 8.32 0.02 1 36 8 8 PHE HA H 4.54 0.02 1 37 8 8 PHE HB2 H 3.03 0.02 2 38 8 8 PHE HB3 H 3.11 0.02 2 39 8 8 PHE HD1 H 7.25 0.02 1 40 8 8 PHE HE1 H 7.35 0.02 1 41 9 9 ALA H H 8.35 0.02 1 42 9 9 ALA HA H 4.27 0.02 1 43 9 9 ALA HB H 1.34 0.02 1 44 10 10 ASP H H 8.37 0.02 1 45 10 10 ASP HA H 4.64 0.02 1 46 10 10 ASP HB2 H 2.67 0.02 2 47 10 10 ASP HB3 H 2.78 0.02 2 48 11 11 THR H H 8.21 0.02 1 49 11 11 THR HA H 4.30 0.02 1 50 11 11 THR HB H 4.17 0.02 1 51 11 11 THR HG2 H 1.18 0.02 1 52 12 12 VAL H H 8.30 0.02 1 53 12 12 VAL HA H 4.40 0.02 1 54 12 12 VAL HB H 2.07 0.02 1 55 12 12 VAL HG1 H 0.95 0.02 1 56 13 13 PRO HA H 4.43 0.02 1 57 13 13 PRO HB2 H 1.82 0.02 2 58 13 13 PRO HB3 H 2.28 0.02 2 59 13 13 PRO HG3 H 2.01 0.02 1 60 13 13 PRO HD2 H 3.67 0.02 2 61 13 13 PRO HD3 H 3.91 0.02 2 62 14 14 VAL H H 8.42 0.02 1 63 14 14 VAL HA H 4.01 0.02 1 64 14 14 VAL HB H 2.00 0.02 1 65 14 14 VAL HG1 H 0.91 0.02 1 66 14 14 VAL HG2 H 0.97 0.02 1 67 15 15 ARG H H 8.58 0.02 1 68 15 15 ARG HA H 4.63 0.02 1 69 15 15 ARG HB2 H 1.69 0.02 2 70 15 15 ARG HB3 H 1.80 0.02 2 71 15 15 ARG HG3 H 1.66 0.02 1 72 15 15 ARG HD3 H 3.17 0.02 1 73 15 15 ARG HE H 7.23 0.02 1 74 16 16 PRO HA H 4.69 0.02 1 75 16 16 PRO HB2 H 1.88 0.02 2 76 16 16 PRO HB3 H 2.34 0.02 2 77 16 16 PRO HG3 H 2.01 0.02 1 78 16 16 PRO HD2 H 3.61 0.02 2 79 16 16 PRO HD3 H 3.87 0.02 2 80 17 17 PRO HA H 4.44 0.02 1 81 17 17 PRO HB2 H 1.93 0.02 2 82 17 17 PRO HB3 H 2.33 0.02 2 83 17 17 PRO HG3 H 2.02 0.02 1 84 17 17 PRO HD2 H 3.61 0.02 2 85 17 17 PRO HD3 H 3.81 0.02 2 86 18 18 SER H H 8.56 0.02 1 87 18 18 SER HA H 4.36 0.02 1 88 18 18 SER HB2 H 3.76 0.02 2 89 18 18 SER HB3 H 3.83 0.02 2 90 19 19 ASN H H 8.54 0.02 1 91 19 19 ASN HA H 4.68 0.02 1 92 19 19 ASN HB3 H 2.72 0.02 1 93 19 19 ASN HD21 H 7.65 0.02 1 94 19 19 ASN HD22 H 6.95 0.02 1 95 20 20 TYR H H 8.35 0.02 1 96 20 20 TYR HA H 4.50 0.02 1 97 20 20 TYR HB2 H 2.96 0.02 2 98 20 20 TYR HB3 H 3.09 0.02 2 99 20 20 TYR HD1 H 7.12 0.02 1 100 20 20 TYR HE1 H 6.82 0.02 1 101 21 21 GLY H H 8.45 0.02 1 102 21 21 GLY HA2 H 3.78 0.02 2 103 21 21 GLY HA3 H 3.85 0.02 2 stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_list_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name J7 _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 ALA H 2 ALA HA 4.3 . . 0.1 2 3JHNHA 3 SER H 3 SER HA 6.4 . . 0.1 3 3JHNHA 4 LEU H 4 LEU HA 6.3 . . 0.1 4 3JHNHA 5 ARG H 5 ARG HA 6.5 . . 0.1 5 3JHNHA 6 LYS H 6 LYS HA 5.9 . . 0.1 6 3JHNHA 7 ALA H 7 ALA HA 5.1 . . 0.1 7 3JHNHA 8 PHE H 8 PHE HA 6.9 . . 0.1 8 3JHNHA 9 ALA H 9 ALA HA 6.1 . . 0.1 9 3JHNHA 10 ASP H 10 ASP HA 7.0 . . 0.1 10 3JHNHA 11 THR H 11 THR HA 7.4 . . 0.1 11 3JHNHA 12 VAL H 12 VAL HA 7.6 . . 0.1 12 3JHNHA 14 VAL H 14 VAL HA 7.1 . . 0.1 13 3JHNHA 15 ARG H 15 ARG HA 7.1 . . 0.1 14 3JHNHA 18 SER H 18 SER HA 6.0 . . 0.1 15 3JHNHA 19 ASN H 19 ASN HA 7.3 . . 0.1 16 3JHNHA 20 TYR H 20 TYR HA 6.9 . . 0.1 stop_ save_