data_30265 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Peptide 38148 modified from fragment 41-60 of Plasmodium falciparum Thrombospondin-Related Sporozoite Protein (TRSP) ; _BMRB_accession_number 30265 _BMRB_flat_file_name bmr30265.str _Entry_type original _Submission_date 2017-03-03 _Accession_date 2017-03-03 _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" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-07-30 original BMRB . stop_ _Original_release_date 2017-05-31 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Peptide 38148 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 'Thrombospondin-related sporozoite protein' _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 2431.622 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; SDTRYNKSFINNKHLNEHAH ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ASP 3 THR 4 ARG 5 TYR 6 ASN 7 LYS 8 SER 9 PHE 10 ILE 11 ASN 12 ASN 13 LYS 14 HIS 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' 36329 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '16.6 mg/mL 38148, 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_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'geometry optimization' 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 . . 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 . . 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 . . 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 . . 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 8.160 0.02 1 2 1 1 SER HA H 4.250 0.02 1 3 1 1 SER HB2 H 3.730 0.02 1 4 1 1 SER HB3 H 3.780 0.02 1 5 2 2 ASP H H 8.460 0.02 1 6 2 2 ASP HA H 4.631 0.02 1 7 2 2 ASP HB2 H 2.763 0.02 1 8 2 2 ASP HB3 H 2.831 0.02 1 9 3 3 THR H H 7.880 0.02 1 10 3 3 THR HA H 4.120 0.02 1 11 3 3 THR HB H 4.050 0.02 1 12 3 3 THR HG2 H 1.120 0.02 1 13 4 4 ARG H H 7.936 0.02 1 14 4 4 ARG HA H 4.080 0.02 1 15 4 4 ARG HB2 H 1.734 0.02 2 16 4 4 ARG HB3 H 1.734 0.02 2 17 4 4 ARG HG2 H 1.680 0.02 2 18 4 4 ARG HG3 H 1.680 0.02 2 19 4 4 ARG HD2 H 2.802 0.02 2 20 4 4 ARG HD3 H 2.802 0.02 2 21 5 5 TYR H H 7.710 0.02 1 22 5 5 TYR HA H 4.350 0.02 1 23 5 5 TYR HB2 H 2.780 0.02 1 24 5 5 TYR HB3 H 2.980 0.02 1 25 5 5 TYR HD1 H 7.078 0.02 3 26 5 5 TYR HD2 H 7.078 0.02 3 27 5 5 TYR HE1 H 6.962 0.02 3 28 5 5 TYR HE2 H 6.962 0.02 3 29 6 6 ASN H H 7.870 0.02 1 30 6 6 ASN HA H 4.500 0.02 1 31 6 6 ASN HB2 H 2.990 0.02 1 32 6 6 ASN HB3 H 2.700 0.02 1 33 6 6 ASN HD21 H 7.186 0.02 1 34 6 6 ASN HD22 H 7.078 0.02 1 35 7 7 LYS H H 8.180 0.02 1 36 7 7 LYS HA H 4.080 0.02 1 37 7 7 LYS HB2 H 1.780 0.02 2 38 7 7 LYS HB3 H 1.780 0.02 2 39 7 7 LYS HG2 H 1.320 0.02 2 40 7 7 LYS HG3 H 1.320 0.02 2 41 7 7 LYS HE2 H 2.960 0.02 2 42 7 7 LYS HE3 H 2.960 0.02 2 43 8 8 SER H H 8.040 0.02 1 44 8 8 SER HA H 4.170 0.02 1 45 8 8 SER HB2 H 3.650 0.02 1 46 8 8 SER HB3 H 3.750 0.02 1 47 9 9 PHE H H 7.860 0.02 1 48 9 9 PHE HA H 4.320 0.02 1 49 9 9 PHE HB2 H 2.780 0.02 1 50 9 9 PHE HB3 H 3.050 0.02 1 51 9 9 PHE HD1 H 7.088 0.02 3 52 9 9 PHE HD2 H 7.088 0.02 3 53 9 9 PHE HE1 H 7.088 0.02 3 54 9 9 PHE HE2 H 7.088 0.02 3 55 10 10 ILE H H 7.670 0.02 1 56 10 10 ILE HA H 3.720 0.02 1 57 10 10 ILE HB H 1.780 0.02 1 58 10 10 ILE HG12 H 1.420 0.02 1 59 10 10 ILE HG13 H 1.300 0.02 1 60 10 10 ILE HD1 H 0.750 0.02 1 61 11 11 ASN H H 8.060 0.02 1 62 11 11 ASN HA H 4.480 0.02 1 63 11 11 ASN HB2 H 2.730 0.02 1 64 11 11 ASN HB3 H 2.610 0.02 1 65 11 11 ASN HD21 H 7.210 0.02 1 66 11 11 ASN HD22 H 7.073 0.02 1 67 12 12 ASN H H 8.013 0.02 1 68 12 12 ASN HA H 4.412 0.02 1 69 12 12 ASN HB2 H 2.600 0.02 1 70 12 12 ASN HB3 H 2.700 0.02 1 71 12 12 ASN HD21 H 7.210 0.02 1 72 12 12 ASN HD22 H 7.073 0.02 1 73 13 13 LYS H H 8.050 0.02 1 74 13 13 LYS HA H 3.920 0.02 1 75 13 13 LYS HB2 H 1.620 0.02 1 76 13 13 LYS HB3 H 1.700 0.02 1 77 13 13 LYS HG2 H 1.530 0.02 2 78 13 13 LYS HG3 H 1.530 0.02 2 79 13 13 LYS HE2 H 2.964 0.02 2 80 13 13 LYS HE3 H 2.964 0.02 2 81 14 14 HIS H H 8.140 0.02 1 82 14 14 HIS HA H 4.430 0.02 1 83 14 14 HIS HB2 H 3.180 0.02 1 84 14 14 HIS HB3 H 3.000 0.02 1 85 14 14 HIS HD2 H 7.078 0.02 1 86 15 15 LEU H H 7.974 0.02 1 87 15 15 LEU HA H 4.077 0.02 1 88 15 15 LEU HB2 H 1.597 0.02 2 89 15 15 LEU HB3 H 1.597 0.02 2 90 15 15 LEU HG H 1.489 0.02 1 91 15 15 LEU HD1 H 0.769 0.02 2 92 15 15 LEU HD2 H 0.769 0.02 2 93 16 16 ASN H H 8.149 0.02 1 94 16 16 ASN HA H 4.475 0.02 1 95 16 16 ASN HB2 H 2.690 0.02 1 96 16 16 ASN HB3 H 2.624 0.02 1 97 16 16 ASN HD21 H 7.210 0.02 1 98 16 16 ASN HD22 H 7.070 0.02 1 99 17 17 GLU H H 8.013 0.02 1 100 17 17 GLU HA H 4.065 0.02 1 101 17 17 GLU HB2 H 1.853 0.02 1 102 17 17 GLU HB3 H 1.924 0.02 1 103 17 17 GLU HG2 H 2.270 0.02 2 104 17 17 GLU HG3 H 2.270 0.02 2 105 18 18 HIS H H 8.188 0.02 1 106 18 18 HIS HA H 4.459 0.02 1 107 18 18 HIS HB2 H 3.018 0.02 1 108 18 18 HIS HB3 H 3.188 0.02 1 109 19 19 ALA H H 8.042 0.02 1 110 19 19 ALA HA H 4.135 0.02 1 111 19 19 ALA HB H 1.580 0.02 1 112 20 20 HIS H H 8.108 0.02 1 113 20 20 HIS HA H 4.482 0.02 1 114 20 20 HIS HB2 H 3.024 0.02 1 115 20 20 HIS HB3 H 3.165 0.02 1 116 20 20 HIS HD2 H 7.070 0.02 1 stop_ save_