data_30292 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Peptide 38142 modified from fragment 41-60 of Plasmodium falciparum Thrombospondin-Related Sporozoite Protein (TRSP) ; _BMRB_accession_number 30292 _BMRB_flat_file_name bmr30292.str _Entry_type original _Submission_date 2017-05-10 _Accession_date 2017-05-10 _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 Bermudez A. . . 2 Patarroyo M. E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 128 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-09-12 original BMRB . stop_ _Original_release_date 2017-05-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Peptide 38142 modified from fragment 41-60 of Plasmodium falciparum Thrombospondin-Related Sporozoite Protein (TRSP) ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bermudez A. . . 2 Patarroyo M. E. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ASN-VAL-HIS-THR-PHE-ARG-GLY-ASP-ASN-VAL-HIS-ASN-SER-SER-SER-SER-LEU _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2434.643 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; SDTRYNKDFINNKLLNEHAH ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ASP 3 THR 4 ARG 5 TYR 6 ASN 7 LYS 8 ASP 9 PHE 10 ILE 11 ASN 12 ASN 13 LYS 14 LEU 15 LEU 16 ASN 17 GLU 18 HIS 19 ALA 20 HIS 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 $entity_1 'Plasmodium falciparum' 5833 Eukaryota . Plasmodium falciparum 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '16.6 mg/mL 38142, trifluoroethanol/water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 16.6 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name InsightII _Version . loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY;_2D_1H-1H_TOCSY;_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY; 2D 1H-1H TOCSY; 2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 pH 3.7 0.1 pH pressure 1 . atm temperature 295 0.1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.7 0.1 pH pressure 1 . atm temperature 285 0.1 K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.7 0.1 pH pressure 1 . atm temperature 305 0.1 K stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.7 0.1 pH pressure 1 . atm temperature 315 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 H 1 'methyl protons' ppm 0.000 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY; 2D 1H-1H TOCSY; 2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 SER H H 8.080 0.02 1 2 1 1 SER HA H 4.270 0.02 1 3 1 1 SER HB2 H 3.730 0.02 1 4 1 1 SER HB3 H 3.660 0.02 1 5 2 2 ASP H H 8.380 0.02 1 6 2 2 ASP HA H 4.660 0.02 1 7 2 2 ASP HB2 H 2.750 0.02 1 8 2 2 ASP HB3 H 2.840 0.02 1 9 3 3 THR H H 7.930 0.02 1 10 3 3 THR HA H 4.070 0.02 1 11 3 3 THR HB H 3.690 0.02 1 12 3 3 THR HG2 H 1.050 0.02 1 13 4 4 ARG H H 8.150 0.02 1 14 4 4 ARG HA H 3.950 0.02 1 15 4 4 ARG HB2 H 1.610 0.02 2 16 4 4 ARG HB3 H 1.610 0.02 2 17 4 4 ARG HG2 H 1.490 0.02 2 18 4 4 ARG HG3 H 1.490 0.02 2 19 4 4 ARG HD2 H 3.120 0.02 2 20 4 4 ARG HD3 H 3.120 0.02 2 21 4 4 ARG HH11 H 7.320 0.02 2 22 4 4 ARG HH12 H 7.320 0.02 2 23 5 5 TYR H H 7.620 0.02 1 24 5 5 TYR HA H 4.380 0.02 1 25 5 5 TYR HB2 H 2.980 0.02 2 26 5 5 TYR HB3 H 2.800 0.02 2 27 5 5 TYR HD1 H 7.300 0.02 3 28 5 5 TYR HD2 H 7.300 0.02 3 29 5 5 TYR HE1 H 7.330 0.02 3 30 5 5 TYR HE2 H 7.330 0.02 3 31 6 6 ASN H H 7.790 0.02 1 32 6 6 ASN HA H 4.520 0.02 1 33 6 6 ASN HB2 H 2.740 0.02 2 34 6 6 ASN HB3 H 2.740 0.02 2 35 6 6 ASN HD21 H 7.400 0.02 1 36 6 6 ASN HD22 H 6.980 0.02 1 37 7 7 LYS H H 8.150 0.02 1 38 7 7 LYS HA H 3.980 0.02 1 39 7 7 LYS HB2 H 1.790 0.02 2 40 7 7 LYS HB3 H 1.790 0.02 2 41 7 7 LYS HG2 H 1.490 0.02 2 42 7 7 LYS HG3 H 1.490 0.02 2 43 7 7 LYS HD2 H 1.600 0.02 2 44 7 7 LYS HD3 H 1.600 0.02 2 45 7 7 LYS HE2 H 2.950 0.02 2 46 7 7 LYS HE3 H 2.950 0.02 2 47 8 8 ASP H H 8.030 0.02 1 48 8 8 ASP HA H 4.400 0.02 1 49 8 8 ASP HB2 H 2.780 0.02 2 50 8 8 ASP HB3 H 2.780 0.02 2 51 9 9 PHE H H 7.920 0.02 1 52 9 9 PHE HA H 4.450 0.02 1 53 9 9 PHE HB2 H 3.150 0.02 1 54 9 9 PHE HB3 H 3.000 0.02 1 55 9 9 PHE HD1 H 7.280 0.02 3 56 9 9 PHE HD2 H 7.280 0.02 3 57 9 9 PHE HE1 H 7.390 0.02 3 58 9 9 PHE HE2 H 7.390 0.02 3 59 10 10 ILE H H 7.820 0.02 1 60 10 10 ILE HA H 3.620 0.02 1 61 10 10 ILE HB H 1.790 0.02 1 62 10 10 ILE HG12 H 1.550 0.02 2 63 10 10 ILE HG13 H 1.550 0.02 2 64 10 10 ILE HG2 H 1.100 0.02 1 65 10 10 ILE HD1 H 0.800 0.02 1 66 11 11 ASN H H 8.150 0.02 1 67 11 11 ASN HA H 4.350 0.02 1 68 11 11 ASN HB2 H 2.700 0.02 . 69 11 11 ASN HB3 H 2.700 0.02 . 70 11 11 ASN HD21 H 7.340 0.02 . 71 11 11 ASN HD22 H 7.340 0.02 . 72 12 12 ASN H H 7.880 0.02 1 73 12 12 ASN HA H 4.500 0.02 1 74 12 12 ASN HB2 H 2.800 0.02 1 75 12 12 ASN HB3 H 2.700 0.02 1 76 12 12 ASN HD21 H 7.330 0.02 1 77 12 12 ASN HD22 H 6.850 0.02 1 78 13 13 LYS H H 8.150 0.02 1 79 13 13 LYS HA H 3.950 0.02 1 80 13 13 LYS HB2 H 1.700 0.02 2 81 13 13 LYS HB3 H 1.700 0.02 2 82 13 13 LYS HG2 H 1.450 0.02 2 83 13 13 LYS HG3 H 1.450 0.02 2 84 13 13 LYS HD2 H 1.620 0.02 2 85 13 13 LYS HD3 H 1.620 0.02 2 86 13 13 LYS HE2 H 2.950 0.02 2 87 13 13 LYS HE3 H 2.950 0.02 2 88 14 14 LEU H H 8.110 0.02 1 89 14 14 LEU HA H 3.900 0.02 1 90 14 14 LEU HB2 H 1.650 0.02 2 91 14 14 LEU HB3 H 1.650 0.02 2 92 14 14 LEU HG H 1.600 0.02 1 93 14 14 LEU HD1 H 0.780 0.02 2 94 14 14 LEU HD2 H 0.780 0.02 2 95 15 15 LEU H H 8.250 0.02 1 96 15 15 LEU HA H 4.000 0.02 1 97 15 15 LEU HB2 H 1.700 0.02 2 98 15 15 LEU HB3 H 1.700 0.02 2 99 15 15 LEU HG H 1.400 0.02 1 100 15 15 LEU HD1 H 0.750 0.02 2 101 15 15 LEU HD2 H 0.750 0.02 2 102 16 16 ASN H H 7.890 0.02 1 103 16 16 ASN HA H 4.380 0.02 1 104 16 16 ASN HB2 H 2.800 0.02 2 105 16 16 ASN HB3 H 2.800 0.02 2 106 16 16 ASN HD21 H 7.420 0.02 1 107 16 16 ASN HD22 H 7.330 0.02 1 108 17 17 GLU H H 8.170 0.02 1 109 17 17 GLU HA H 4.050 0.02 1 110 17 17 GLU HB2 H 2.000 0.02 2 111 17 17 GLU HB3 H 2.000 0.02 2 112 17 17 GLU HG2 H 2.400 0.02 2 113 17 17 GLU HG3 H 2.400 0.02 2 114 18 18 HIS H H 8.150 0.02 1 115 18 18 HIS HA H 4.400 0.02 1 116 18 18 HIS HB2 H 3.280 0.02 1 117 18 18 HIS HB3 H 3.150 0.02 1 118 18 18 HIS HD2 H 7.100 0.02 1 119 18 18 HIS HE1 H 8.000 0.02 1 120 19 19 ALA H H 8.850 0.02 1 121 19 19 ALA HA H 4.080 0.02 1 122 19 19 ALA HB H 1.300 0.02 1 123 20 20 HIS H H 7.850 0.02 1 124 20 20 HIS HA H 4.490 0.02 1 125 20 20 HIS HB2 H 3.070 0.02 1 126 20 20 HIS HB3 H 3.330 0.02 1 127 20 20 HIS HD2 H 7.000 0.02 1 128 20 20 HIS HE1 H 8.200 0.02 1 stop_ save_