data_7212 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H Chemical Shift Assignments for J1 ; _BMRB_accession_number 7212 _BMRB_flat_file_name bmr7212.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" 101 "coupling constants" 15 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 J1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label J1 $J1_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_J1_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common J1 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'antigen mimic' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence IPSTAFTDIAWVRLPNHYG loop_ _Residue_seq_code _Residue_label 1 ILE 2 PRO 3 SER 4 THR 5 ALA 6 PHE 7 THR 8 ASP 9 ILE 10 ALA 11 TRP 12 VAL 13 ARG 14 LEU 15 PRO 16 ASN 17 HIS 18 TYR 19 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 $J1_peptide 'Enterobacteria phage M13' 10870 Viruses . 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 $J1_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 $J1_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 J1 _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 ILE HA H 4.23 0.02 1 2 1 1 ILE HB H 2.06 0.02 1 3 1 1 ILE HG12 H 1.19 0.02 1 4 1 1 ILE HG13 H 1.50 0.02 1 5 1 1 ILE HG2 H 1.09 0.02 1 6 1 1 ILE HD1 H 0.93 0.02 1 7 2 2 PRO HA H 4.53 0.02 1 8 2 2 PRO HB2 H 1.91 0.02 2 9 2 2 PRO HB3 H 2.37 0.02 2 10 2 2 PRO HG3 H 2.06 0.02 1 11 2 2 PRO HD2 H 3.63 0.02 2 12 2 2 PRO HD3 H 3.79 0.02 2 13 3 3 SER H H 8.75 0.02 1 14 3 3 SER HA H 4.48 0.02 1 15 3 3 SER HB2 H 3.87 0.02 2 16 3 3 SER HB3 H 3.95 0.02 2 17 4 4 THR H H 8.32 0.02 1 18 4 4 THR HA H 4.32 0.02 1 19 4 4 THR HB H 4.23 0.02 1 20 4 4 THR HG2 H 1.18 0.02 1 21 5 5 ALA H H 8.34 0.02 1 22 5 5 ALA HA H 4.25 0.02 1 23 5 5 ALA HB H 1.27 0.02 1 24 6 6 PHE H H 8.31 0.02 1 25 6 6 PHE HA H 4.61 0.02 1 26 6 6 PHE HB2 H 3.03 0.02 2 27 6 6 PHE HB3 H 3.13 0.02 2 28 6 6 PHE HD1 H 7.23 0.02 1 29 6 6 PHE HE1 H 7.33 0.02 1 30 6 6 PHE HZ H 7.30 0.02 1 31 7 7 THR H H 8.04 0.02 1 32 7 7 THR HA H 4.25 0.02 1 33 7 7 THR HB H 4.14 0.02 1 34 7 7 THR HG2 H 1.15 0.02 1 35 8 8 ASP H H 8.31 0.02 1 36 8 8 ASP HA H 4.60 0.02 1 37 8 8 ASP HB2 H 2.67 0.02 2 38 8 8 ASP HB3 H 2.75 0.02 2 39 9 9 ILE H H 8.16 0.02 1 40 9 9 ILE HA H 4.07 0.02 1 41 9 9 ILE HB H 1.81 0.02 1 42 9 9 ILE HG12 H 1.15 0.02 1 43 9 9 ILE HG13 H 1.42 0.02 1 44 9 9 ILE HG2 H 0.80 0.02 1 45 9 9 ILE HD1 H 0.83 0.02 1 46 10 10 ALA H H 8.37 0.02 1 47 10 10 ALA HA H 4.26 0.02 1 48 10 10 ALA HB H 1.32 0.02 1 49 11 11 TRP H H 8.06 0.02 1 50 11 11 TRP HA H 4.58 0.02 1 51 11 11 TRP HB3 H 3.25 0.02 1 52 11 11 TRP HD1 H 7.22 0.02 1 53 11 11 TRP HE1 H 10.16 0.02 1 54 11 11 TRP HE3 H 7.56 0.02 1 55 11 11 TRP HZ2 H 7.45 0.02 1 56 11 11 TRP HZ3 H 7.11 0.02 1 57 11 11 TRP HH2 H 7.20 0.02 1 58 12 12 VAL H H 7.87 0.02 1 59 12 12 VAL HA H 3.89 0.02 1 60 12 12 VAL HB H 1.91 0.02 1 61 12 12 VAL HG1 H 0.83 0.02 2 62 13 13 ARG H H 8.23 0.02 1 63 13 13 ARG HA H 4.16 0.02 1 64 13 13 ARG HB2 H 1.67 0.02 2 65 13 13 ARG HB3 H 1.76 0.02 2 66 13 13 ARG HG2 H 1.53 0.02 2 67 13 13 ARG HG3 H 1.58 0.02 2 68 13 13 ARG HD3 H 3.12 0.02 1 69 13 13 ARG HE H 7.22 0.02 1 70 14 14 LEU H H 8.31 0.02 1 71 14 14 LEU HA H 4.56 0.02 1 72 14 14 LEU HB2 H 1.49 0.02 2 73 14 14 LEU HB3 H 1.57 0.02 2 74 14 14 LEU HG H 1.65 0.02 1 75 14 14 LEU HD1 H 0.87 0.02 1 76 14 14 LEU HD2 H 0.90 0.02 1 77 15 15 PRO HA H 4.34 0.02 1 78 15 15 PRO HB2 H 1.79 0.02 2 79 15 15 PRO HB3 H 2.24 0.02 2 80 15 15 PRO HG3 H 1.98 0.02 1 81 15 15 PRO HD2 H 3.60 0.02 2 82 15 15 PRO HD3 H 3.79 0.02 2 83 16 16 ASN H H 8.57 0.02 1 84 16 16 ASN HA H 4.53 0.02 1 85 16 16 ASN HB3 H 2.69 0.02 1 86 16 16 ASN HD21 H 7.66 0.02 1 87 16 16 ASN HD22 H 7.02 0.02 1 88 17 17 HIS H H 8.76 0.02 1 89 17 17 HIS HA H 4.63 0.02 1 90 17 17 HIS HB3 H 2.69 0.02 1 91 17 17 HIS HD2 H 7.11 0.02 1 92 17 17 HIS HE1 H 8.52 0.02 1 93 18 18 TYR H H 8.40 0.02 1 94 18 18 TYR HA H 4.56 0.02 1 95 18 18 TYR HB2 H 2.93 0.02 2 96 18 18 TYR HB3 H 3.09 0.02 2 97 18 18 TYR HD1 H 7.12 0.02 1 98 18 18 TYR HE1 H 6.82 0.02 1 99 19 19 GLY H H 8.46 0.02 1 100 19 19 GLY HA2 H 3.88 0.02 2 101 19 19 GLY HA3 H 3.91 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 J1 _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 3 SER H 3 SER HA 6.3 . . 0.1 2 3JHNHA 4 THR H 4 THR HA 7.6 . . 0.1 3 3JHNHA 5 ALA H 5 ALA HA 5.4 . . 0.1 4 3JHNHA 6 PHE H 6 PHE HA 6.4 . . 0.1 5 3JHNHA 7 THR H 7 THR HA 7.9 . . 0.1 6 3JHNHA 8 ASP H 8 ASP HA 7.2 . . 0.1 7 3JHNHA 9 ILE H 9 ILE HA 6.1 . . 0.1 8 3JHNHA 10 ALA H 10 ALA HA 4.8 . . 0.1 9 3JHNHA 11 TRP H 11 TRP HA 6.9 . . 0.1 10 3JHNHA 12 VAL H 12 VAL HA 7.8 . . 0.1 11 3JHNHA 13 ARG H 13 ARG HA 7.6 . . 0.1 12 3JHNHA 14 LEU H 14 LEU HA 4.3 . . 0.1 13 3JHNHA 16 ASN H 16 ASN HA 7.0 . . 0.1 14 3JHNHA 17 HIS H 17 HIS HA 8.1 . . 0.1 15 3JHNHA 18 TYR H 18 TYR HA 7.3 . . 0.1 stop_ save_