data_7214 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H Chemical Shift Assignments for J3 ; _BMRB_accession_number 7214 _BMRB_flat_file_name bmr7214.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" 102 "coupling constants" 11 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 J3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label J3 $J3_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_J3_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common J3 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'antigen mimic' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; FGGVSDEDVPSFHFKPPSSR G ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 GLY 3 GLY 4 VAL 5 SER 6 ASP 7 GLU 8 ASP 9 VAL 10 PRO 11 SER 12 PHE 13 HIS 14 PHE 15 LYS 16 PRO 17 PRO 18 SER 19 SER 20 ARG 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 $J3_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 $J3_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 $J3_peptide 1 mM . 'sodium acetate' 10 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 J3 _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 PHE HA H 4.30 0.02 1 2 1 1 PHE HB3 H 3.21 0.02 1 3 1 1 PHE HD1 H 7.29 0.02 1 4 1 1 PHE HE1 H 7.40 0.02 1 5 2 2 GLY H H 8.84 0.02 1 6 2 2 GLY HA2 H 3.86 0.02 2 7 2 2 GLY HA3 H 3.99 0.02 2 8 3 3 GLY H H 8.35 0.02 1 9 3 3 GLY HA3 H 3.98 0.02 1 10 4 4 VAL H H 8.21 0.02 1 11 4 4 VAL HA H 4.17 0.02 1 12 4 4 VAL HB H 2.11 0.02 1 13 4 4 VAL HG1 H 0.94 0.02 1 14 5 5 SER H H 8.64 0.02 1 15 5 5 SER HA H 4.47 0.02 1 16 5 5 SER HB2 H 3.85 0.02 2 17 5 5 SER HB3 H 3.89 0.02 2 18 6 6 ASP H H 8.49 0.02 1 19 6 6 ASP HA H 4.58 0.02 1 20 6 6 ASP HB2 H 2.65 0.02 2 21 6 6 ASP HB3 H 2.72 0.02 2 22 7 7 GLU H H 8.36 0.02 1 23 7 7 GLU HA H 4.21 0.02 1 24 7 7 GLU HB2 H 1.89 0.02 2 25 7 7 GLU HB3 H 2.05 0.02 2 26 7 7 GLU HG3 H 2.29 0.02 1 27 8 8 ASP H H 8.41 0.02 1 28 8 8 ASP HA H 4.61 0.02 1 29 8 8 ASP HB2 H 2.64 0.02 2 30 8 8 ASP HB3 H 2.72 0.02 2 31 9 9 VAL H H 8.06 0.02 1 32 9 9 VAL HA H 4.38 0.02 1 33 9 9 VAL HB H 2.08 0.02 1 34 9 9 VAL HG1 H 0.92 0.02 1 35 9 9 VAL HG2 H 0.95 0.02 1 36 10 10 PRO HA H 4.37 0.02 1 37 10 10 PRO HB2 H 1.81 0.02 2 38 10 10 PRO HB3 H 2.27 0.02 2 39 10 10 PRO HG3 H 2.03 0.02 1 40 10 10 PRO HD2 H 3.68 0.02 2 41 10 10 PRO HD3 H 3.87 0.02 2 42 11 11 SER H H 8.38 0.02 1 43 11 11 SER HA H 4.32 0.02 1 44 11 11 SER HB2 H 3.78 0.02 2 45 11 11 SER HB3 H 3.84 0.02 2 46 12 12 PHE H H 8.26 0.02 1 47 12 12 PHE HA H 4.53 0.02 1 48 12 12 PHE HB2 H 2.98 0.02 2 49 12 12 PHE HB3 H 3.01 0.02 2 50 12 12 PHE HD1 H 7.13 0.02 1 51 12 12 PHE HE1 H 7.27 0.02 1 52 12 12 PHE HZ H 7.65 0.02 1 53 13 13 HIS H H 8.30 0.02 1 54 13 13 HIS HA H 4.57 0.02 1 55 13 13 HIS HB2 H 3.00 0.02 2 56 13 13 HIS HB3 H 3.11 0.02 2 57 13 13 HIS HD2 H 7.13 0.02 1 58 13 13 HIS HE1 H 8.58 0.02 1 59 14 14 PHE H H 8.31 0.02 1 60 14 14 PHE HA H 4.48 0.02 1 61 14 14 PHE HB2 H 3.01 0.02 2 62 14 14 PHE HB3 H 3.05 0.02 2 63 14 14 PHE HD1 H 7.25 0.02 1 64 14 14 PHE HE1 H 7.35 0.02 1 65 14 14 PHE HZ H 7.31 0.02 1 66 15 15 LYS H H 8.28 0.02 1 67 15 15 LYS HA H 4.55 0.02 1 68 15 15 LYS HB2 H 1.62 0.02 2 69 15 15 LYS HB3 H 1.71 0.02 2 70 15 15 LYS HG3 H 1.40 0.02 1 71 15 15 LYS HD3 H 1.65 0.02 1 72 15 15 LYS HE3 H 2.96 0.02 1 73 15 15 LYS HZ H 7.60 0.02 1 74 16 16 PRO HA H 4.56 0.02 1 75 16 16 PRO HB2 H 1.89 0.02 2 76 16 16 PRO HB3 H 2.40 0.02 2 77 16 16 PRO HG3 H 2.03 0.02 1 78 16 16 PRO HD2 H 3.60 0.02 2 79 16 16 PRO HD3 H 3.74 0.02 2 80 17 17 PRO HA H 4.43 0.02 1 81 17 17 PRO HB2 H 1.97 0.02 2 82 17 17 PRO HB3 H 2.33 0.02 2 83 17 17 PRO HG3 H 2.06 0.02 1 84 17 17 PRO HD2 H 3.71 0.02 2 85 17 17 PRO HD3 H 3.83 0.02 2 86 18 18 SER H H 8.58 0.02 1 87 18 18 SER HA H 4.43 0.02 1 88 18 18 SER HB2 H 3.86 0.02 2 89 18 18 SER HB3 H 3.92 0.02 2 90 19 19 SER H H 8.53 0.02 1 91 19 19 SER HA H 4.47 0.02 1 92 19 19 SER HB2 H 3.87 0.02 2 93 19 19 SER HB3 H 3.92 0.02 2 94 20 20 ARG H H 8.45 0.02 1 95 20 20 ARG HA H 4.31 0.02 1 96 20 20 ARG HB2 H 1.76 0.02 2 97 20 20 ARG HB3 H 1.90 0.02 2 98 20 20 ARG HG3 H 1.66 0.02 1 99 20 20 ARG HD3 H 3.21 0.02 1 100 20 20 ARG HE H 7.25 0.02 1 101 21 21 GLY H H 8.48 0.02 1 102 21 21 GLY HA3 H 3.87 0.02 1 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 J3 _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 4 VAL H 4 VAL HA 7.7 . . 0.1 2 3JHNHA 5 SER H 5 SER HA 6.2 . . 0.1 3 3JHNHA 6 ASP H 6 ASP HA 7.1 . . 0.1 4 3JHNHA 8 ASP H 8 ASP HA 6.6 . . 0.1 5 3JHNHA 9 VAL H 9 VAL HA 7.3 . . 0.1 6 3JHNHA 11 SER H 11 SER HA 5.0 . . 0.1 7 3JHNHA 13 HIS H 13 HIS HA 7.8 . . 0.1 8 3JHNHA 14 PHE H 14 PHE HA 6.8 . . 0.1 9 3JHNHA 18 SER H 18 SER HA 5.2 . . 0.1 10 3JHNHA 19 SER H 19 SER HA 6.1 . . 0.1 11 3JHNHA 20 ARG H 20 ARG HA 7.4 . . 0.1 stop_ save_