data_19864 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; H, N, Halpha, Calpha and Cbeta assignments of R1 peptide at pH 5 and 313 K ; _BMRB_accession_number 19864 _BMRB_flat_file_name bmr19864.str _Entry_type original _Submission_date 2014-03-18 _Accession_date 2014-03-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR assignment of malarial invasion-inhibitory peptide R1' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Geqing . . 2 MacRaild Christopher A. . 3 Mohanty Biswaranjan . . 4 Mobli Mehdi . . 5 Norton Raymond S. . 6 Scanlon Martin J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 113 "13C chemical shifts" 65 "15N chemical shifts" 18 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-12 original BMRB . stop_ _Original_release_date 2014-03-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular insights into the interaction between Plasmodium falciparum apical membrane antigen 1 and an invasion-inhibitory peptide ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25343578 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Geqing . . 2 MacRaild Christopher A. . 3 Mohanty Biswaranjan . . 4 Mobli Mehdi . . 5 McGowen Sheena . . 6 Cowieson Nathan . . 7 Anders Robin F. . 8 Simpson Jamie S. . 9 Norton Raymond S. . 10 Scanlon Martin J. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 9 _Journal_issue 10 _Journal_ISSN 1932-6203 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e109674 _Page_last e109674 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'R1 peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'R1 peptide' $R1_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_R1_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common R1_peptide _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; VFAEFLPLFSKFGSRMHILK ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 PHE 3 ALA 4 GLU 5 PHE 6 LEU 7 PRO 8 LEU 9 PHE 10 SER 11 LYS 12 PHE 13 GLY 14 SER 15 ARG 16 MET 17 HIS 18 ILE 19 LEU 20 LYS 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 $R1_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 $R1_peptide 'recombinant technology' . Escherichia coli . pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM sodium phosphate pH 5, 1 mM EDTA, 0.01% (w/v) sodium azide,0.2% (w/v)complete protease inhibitor cocktail (Roche)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $R1_peptide 0.4 mM '[U-95% 13C, 90% 15N]' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium azide' 0.01 '% (w/v)' 'natural abundance' 'complete protease inhibitor cocktail (Roche)' 0.2 '% (w/v)' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . http://cara.nmr.ch stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address BRUKER . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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' 20 . mM pH 5.0 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_Linear_analysis_of_chemical_shifts _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 . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $Linear_analysis_of_chemical_shifts _Mol_system_component_name 'R1 peptide' _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 VAL HA H 3.893 0.025 . 2 1 1 VAL HB H 2.298 0.025 . 3 1 1 VAL HG1 H 1.091 0.025 . 4 1 1 VAL HG2 H 1.102 0.025 . 5 1 1 VAL CA C 61.293 0.4 . 6 1 1 VAL CB C 32.775 0.4 . 7 1 1 VAL CG1 C 19.622 0.4 . 8 1 1 VAL CG2 C 20.203 0.4 . 9 2 2 PHE H H 8.643 0.025 . 10 2 2 PHE HA H 4.782 0.025 . 11 2 2 PHE HB2 H 3.143 0.025 . 12 2 2 PHE HB3 H 3.234 0.025 . 13 2 2 PHE CA C 58.197 0.4 . 14 2 2 PHE CB C 39.601 0.4 . 15 2 2 PHE N N 123.120 0.4 . 16 3 3 ALA H H 8.236 0.025 . 17 3 3 ALA HA H 4.333 0.025 . 18 3 3 ALA HB H 1.372 0.025 . 19 3 3 ALA CA C 52.306 0.4 . 20 3 3 ALA CB C 19.518 0.4 . 21 3 3 ALA N N 124.892 0.4 . 22 4 4 GLU H H 8.018 0.025 . 23 4 4 GLU HA H 4.290 0.025 . 24 4 4 GLU HB2 H 2.016 0.025 . 25 4 4 GLU HB3 H 1.959 0.025 . 26 4 4 GLU HG2 H 2.330 0.025 . 27 4 4 GLU HG3 H 2.359 0.025 . 28 4 4 GLU CA C 56.295 0.4 . 29 4 4 GLU CB C 29.374 0.4 . 30 4 4 GLU CG C 33.477 0.4 . 31 4 4 GLU N N 117.443 0.4 . 32 5 5 PHE H H 8.164 0.025 . 33 5 5 PHE HA H 4.748 0.025 . 34 5 5 PHE HB2 H 3.110 0.025 . 35 5 5 PHE HB3 H 3.288 0.025 . 36 5 5 PHE CA C 57.413 0.4 . 37 5 5 PHE CB C 39.564 0.4 . 38 5 5 PHE N N 118.933 0.4 . 39 6 6 LEU H H 7.995 0.025 . 40 6 6 LEU HA H 4.678 0.025 . 41 6 6 LEU HB2 H 1.645 0.025 . 42 6 6 LEU HB3 H 1.645 0.025 . 43 6 6 LEU HG H 1.712 0.025 . 44 6 6 LEU HD1 H 1.012 0.025 . 45 6 6 LEU HD2 H 1.012 0.025 . 46 6 6 LEU CA C 53.126 0.4 . 47 6 6 LEU CB C 42.259 0.4 . 48 6 6 LEU CG C 27.257 0.4 . 49 6 6 LEU CD2 C 24.912 0.4 . 50 6 6 LEU N N 123.482 0.4 . 51 7 7 PRO HA H 4.426 0.025 . 52 7 7 PRO HB2 H 2.317 0.025 . 53 7 7 PRO HB3 H 1.886 0.025 . 54 7 7 PRO HG2 H 2.080 0.025 . 55 7 7 PRO HG3 H 2.080 0.025 . 56 7 7 PRO HD2 H 3.661 0.025 . 57 7 7 PRO HD3 H 3.791 0.025 . 58 7 7 PRO CA C 63.226 0.4 . 59 7 7 PRO CB C 31.768 0.4 . 60 7 7 PRO CG C 27.380 0.4 . 61 7 7 PRO CD C 50.504 0.4 . 62 8 8 LEU H H 8.071 0.025 . 63 8 8 LEU HA H 4.298 0.025 . 64 8 8 LEU HB3 H 1.528 0.025 . 65 8 8 LEU HG H 1.654 0.025 . 66 8 8 LEU HD1 H 0.999 0.025 . 67 8 8 LEU HD2 H 0.933 0.025 . 68 8 8 LEU CA C 55.838 0.4 . 69 8 8 LEU CB C 42.285 0.4 . 70 8 8 LEU CG C 26.926 0.4 . 71 8 8 LEU CD1 C 23.475 0.4 . 72 8 8 LEU CD2 C 24.158 0.4 . 73 8 8 LEU N N 119.100 0.4 . 74 9 9 PHE H H 8.034 0.025 . 75 9 9 PHE HA H 4.718 0.025 . 76 9 9 PHE HB2 H 3.202 0.025 . 77 9 9 PHE HB3 H 3.202 0.025 . 78 9 9 PHE CA C 57.915 0.4 . 79 9 9 PHE CB C 39.487 0.4 . 80 9 9 PHE N N 117.650 0.4 . 81 10 10 SER H H 8.086 0.025 . 82 10 10 SER HA H 4.492 0.025 . 83 10 10 SER HB2 H 3.893 0.025 . 84 10 10 SER HB3 H 3.893 0.025 . 85 10 10 SER CA C 58.401 0.4 . 86 10 10 SER CB C 63.925 0.4 . 87 10 10 SER N N 114.580 0.4 . 88 11 11 LYS H H 8.170 0.025 . 89 11 11 LYS HA H 4.303 0.025 . 90 11 11 LYS HB2 H 1.722 0.025 . 91 11 11 LYS HB3 H 1.722 0.025 . 92 11 11 LYS HG2 H 1.313 0.025 . 93 11 11 LYS HG3 H 1.313 0.025 . 94 11 11 LYS HD2 H 1.700 0.025 . 95 11 11 LYS HD3 H 1.700 0.025 . 96 11 11 LYS HE2 H 3.021 0.025 . 97 11 11 LYS HE3 H 3.021 0.025 . 98 11 11 LYS CA C 56.988 0.4 . 99 11 11 LYS CB C 32.723 0.4 . 100 11 11 LYS CG C 24.800 0.4 . 101 11 11 LYS CD C 29.162 0.4 . 102 11 11 LYS CE C 42.236 0.4 . 103 11 11 LYS N N 120.879 0.4 . 104 12 12 PHE H H 8.098 0.025 . 105 12 12 PHE HA H 4.738 0.025 . 106 12 12 PHE HB2 H 3.310 0.025 . 107 12 12 PHE HB3 H 3.064 0.025 . 108 12 12 PHE CA C 58.083 0.4 . 109 12 12 PHE CB C 39.650 0.4 . 110 12 12 PHE N N 117.580 0.4 . 111 13 13 GLY H H 8.203 0.025 . 112 13 13 GLY HA2 H 4.073 0.025 . 113 13 13 GLY HA3 H 4.006 0.025 . 114 13 13 GLY CA C 45.556 0.4 . 115 13 13 GLY N N 107.972 0.4 . 116 14 14 SER H H 8.178 0.025 . 117 14 14 SER HA H 4.538 0.025 . 118 14 14 SER HB2 H 3.972 0.025 . 119 14 14 SER HB3 H 3.972 0.025 . 120 14 14 SER CA C 58.589 0.4 . 121 14 14 SER CB C 63.939 0.4 . 122 14 14 SER N N 113.674 0.4 . 123 15 15 ARG H H 8.351 0.025 . 124 15 15 ARG HA H 4.444 0.025 . 125 15 15 ARG HB2 H 1.871 0.025 . 126 15 15 ARG HB3 H 1.979 0.025 . 127 15 15 ARG HG2 H 1.736 0.025 . 128 15 15 ARG HG3 H 1.736 0.025 . 129 15 15 ARG HD2 H 3.285 0.025 . 130 15 15 ARG HD3 H 3.285 0.025 . 131 15 15 ARG CA C 56.586 0.4 . 132 15 15 ARG CB C 30.594 0.4 . 133 15 15 ARG CG C 27.354 0.4 . 134 15 15 ARG CD C 43.500 0.4 . 135 15 15 ARG N N 120.390 0.4 . 136 16 16 MET H H 8.167 0.025 . 137 16 16 MET HA H 4.482 0.025 . 138 16 16 MET HB2 H 2.059 0.025 . 139 16 16 MET HB3 H 2.059 0.025 . 140 16 16 MET HG2 H 2.625 0.025 . 141 16 16 MET HG3 H 2.567 0.025 . 142 16 16 MET HE H 2.167 0.025 . 143 16 16 MET CA C 55.737 0.4 . 144 16 16 MET CB C 33.071 0.4 . 145 16 16 MET CG C 31.940 0.4 . 146 16 16 MET CE C 17.005 0.4 . 147 16 16 MET N N 118.150 0.4 . 148 17 17 HIS H H 8.481 0.025 . 149 17 17 HIS HA H 4.833 0.025 . 150 17 17 HIS HB2 H 3.351 0.025 . 151 17 17 HIS HB3 H 3.240 0.025 . 152 17 17 HIS CA C 55.029 0.4 . 153 17 17 HIS CB C 28.887 0.4 . 154 17 17 HIS N N 117.838 0.4 . 155 18 18 ILE H H 8.146 0.025 . 156 18 18 ILE HA H 4.252 0.025 . 157 18 18 ILE HB H 1.927 0.025 . 158 18 18 ILE HG12 H 1.533 0.025 . 159 18 18 ILE HG13 H 1.247 0.025 . 160 18 18 ILE HG2 H 0.982 0.025 . 161 18 18 ILE HD1 H 0.945 0.025 . 162 18 18 ILE CA C 61.168 0.4 . 163 18 18 ILE CB C 38.835 0.4 . 164 18 18 ILE CG1 C 27.380 0.4 . 165 18 18 ILE CG2 C 17.629 0.4 . 166 18 18 ILE CD1 C 12.725 0.4 . 167 18 18 ILE N N 120.557 0.4 . 168 19 19 LEU H H 8.320 0.025 . 169 19 19 LEU HA H 4.495 0.025 . 170 19 19 LEU HB2 H 1.652 0.025 . 171 19 19 LEU HB3 H 1.716 0.025 . 172 19 19 LEU HG H 1.723 0.025 . 173 19 19 LEU HD1 H 0.956 0.025 . 174 19 19 LEU HD2 H 1.013 0.025 . 175 19 19 LEU CA C 55.379 0.4 . 176 19 19 LEU CB C 42.470 0.4 . 177 19 19 LEU CG C 26.891 0.4 . 178 19 19 LEU CD1 C 23.724 0.4 . 179 19 19 LEU CD2 C 24.514 0.4 . 180 19 19 LEU N N 125.212 0.4 . 181 20 20 LYS H H 7.915 0.025 . 182 20 20 LYS HA H 4.299 0.025 . 183 20 20 LYS HB2 H 1.823 0.025 . 184 20 20 LYS HB3 H 1.924 0.025 . 185 20 20 LYS HG2 H 1.493 0.025 . 186 20 20 LYS HG3 H 1.493 0.025 . 187 20 20 LYS HD2 H 1.777 0.025 . 188 20 20 LYS HD3 H 1.777 0.025 . 189 20 20 LYS HE2 H 3.090 0.025 . 190 20 20 LYS HE3 H 3.090 0.025 . 191 20 20 LYS CA C 57.435 0.4 . 192 20 20 LYS CB C 33.703 0.4 . 193 20 20 LYS CG C 24.616 0.4 . 194 20 20 LYS CD C 29.249 0.4 . 195 20 20 LYS CE C 42.190 0.4 . 196 20 20 LYS N N 124.287 0.4 . stop_ save_