data_25215 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Plasmodium falciparum SERA protein peptide analogues having short helical regions induce protection against malaria ; _BMRB_accession_number 25215 _BMRB_flat_file_name bmr25215.str _Entry_type original _Submission_date 2014-09-10 _Accession_date 2014-09-10 _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 Cubillos Marcia . . 2 Alba 'Martha Patricia' . . 3 Bermudez Adriana . . 4 Trujillo Mary . . 5 Patarroyo 'Manuel Elkin' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-02-09 original author . stop_ _Original_release_date 2015-02-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Plasmodium falciparum SERA protein analogues having short helical regions induce protection against malaria' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14505820 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cubillos Marcia . . 2 Alba 'Martha Patricia' . . 3 Bermudez Adriana . . 4 Trujillo Mary . . 5 Patarroyo 'Manuel Elkin' . . stop_ _Journal_abbreviation Biochimie _Journal_volume 85 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 651 _Page_last 657 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SERA protein peptide analogue 6737' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 2531.876 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; YDNILVKMFKTNENNDKSEL I ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 ASP 3 ASN 4 ILE 5 LEU 6 VAL 7 LYS 8 MET 9 PHE 10 LYS 11 THR 12 ASN 13 GLU 14 ASN 15 ASN 16 ASP 17 LYS 18 SER 19 GLU 20 LEU 21 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MUJ "Plasmodium Falciparum Sera Protein Peptide Analogues Having Short Helical Regions Induce Protection Against Malaria" 100.00 21 100.00 100.00 2.81e-04 DBJ BAM10442 "serine repeat antigen 5, partial [Plasmodium falciparum]" 95.24 981 100.00 100.00 1.69e-02 DBJ BAM10443 "serine repeat antigen 5, partial [Plasmodium falciparum]" 95.24 981 100.00 100.00 1.77e-02 DBJ BAM10444 "serine repeat antigen 5, partial [Plasmodium falciparum]" 95.24 989 100.00 100.00 1.72e-02 DBJ BAM10445 "serine repeat antigen 5, partial [Plasmodium falciparum]" 95.24 1019 100.00 100.00 1.43e-02 DBJ BAM10446 "serine repeat antigen 5, partial [Plasmodium falciparum]" 95.24 979 100.00 100.00 1.82e-02 GB AAA16791 "serine-repeat antigen protein [Plasmodium falciparum]" 95.24 989 100.00 100.00 1.74e-02 GB AAA29714 "parasitophorous vacuole antigen, partial [Plasmodium falciparum]" 95.24 427 100.00 100.00 2.16e-02 GB AAA29763 "serine repeat protein [Plasmodium falciparum]" 95.24 989 100.00 100.00 1.74e-02 GB AAA29765 "serine rich protein (SERP I) [Plasmodium falciparum]" 95.24 984 100.00 100.00 1.75e-02 GB AAA74911 "serine repeat antigen [Plasmodium falciparum]" 95.24 989 100.00 100.00 1.74e-02 REF XP_001349586 "serine repeat antigen 5 (SERA-5) [Plasmodium falciparum 3D7]" 95.24 997 100.00 100.00 1.76e-02 SP P69192 "RecName: Full=Serine-repeat antigen protein; AltName: Full=111 kDa antigen; AltName: Full=p126; Flags: Precursor" 95.24 989 100.00 100.00 1.74e-02 SP P69193 "RecName: Full=Serine-repeat antigen protein; AltName: Full=111 kDa antigen; AltName: Full=p126; Flags: Precursor" 95.24 989 100.00 100.00 1.74e-02 SP Q9TY95 "RecName: Full=Serine-repeat antigen protein; AltName: Full=111 kDa antigen; AltName: Full=p126; Flags: Precursor" 95.24 997 100.00 100.00 1.76e-02 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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 '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 $entity 8 mM 'natural abundance' trifluoroethanol 30 % 'natural abundance' H2O 70 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_InsightII _Saveframe_category software _Name InsightII _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 temperature 295 . K pH 3.7 . pH pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 TYR HA H 4.100 0.02 1 2 1 1 TYR HB2 H 2.960 0.02 2 3 1 1 TYR HB3 H 3.040 0.02 2 4 1 1 TYR H H 8.510 0.02 1 5 2 2 ASP H H 8.470 0.02 1 6 2 2 ASP HA H 4.630 0.02 1 7 2 2 ASP HB2 H 2.650 0.02 2 8 2 2 ASP HB3 H 2.740 0.02 2 9 3 3 ASN H H 8.220 0.02 1 10 3 3 ASN HA H 4.490 0.02 1 11 3 3 ASN HB2 H 2.770 0.02 1 12 3 3 ASN HB3 H 2.770 0.02 1 13 3 3 ASN HD21 H 6.550 0.02 2 14 3 3 ASN HD22 H 7.440 0.02 2 15 4 4 ILE H H 7.990 0.02 1 16 4 4 ILE HA H 3.840 0.02 1 17 4 4 ILE HB H 1.820 0.02 1 18 4 4 ILE HG12 H 1.180 0.02 1 19 4 4 ILE HG13 H 1.180 0.02 1 20 4 4 ILE HG2 H 0.850 0.02 1 21 4 4 ILE HD1 H 0.850 0.02 1 22 5 5 LEU H H 7.510 0.02 1 23 5 5 LEU HA H 4.030 0.02 1 24 5 5 LEU HB2 H 1.650 0.02 1 25 5 5 LEU HB3 H 1.650 0.02 1 26 5 5 LEU HD1 H 0.760 0.02 2 27 5 5 LEU HD2 H 0.830 0.02 2 28 6 6 VAL H H 7.410 0.02 1 29 6 6 VAL HA H 3.590 0.02 1 30 6 6 VAL HB H 2.000 0.02 1 31 6 6 VAL HG1 H 0.940 0.02 2 32 6 6 VAL HG2 H 0.880 0.02 2 33 7 7 LYS H H 7.660 0.02 1 34 7 7 LYS HA H 3.910 0.02 1 35 7 7 LYS HB2 H 1.820 0.02 1 36 7 7 LYS HB3 H 1.820 0.02 1 37 7 7 LYS HG2 H 1.420 0.02 2 38 7 7 LYS HG3 H 1.310 0.02 2 39 7 7 LYS HD2 H 1.580 0.02 1 40 7 7 LYS HD3 H 1.580 0.02 1 41 7 7 LYS HE2 H 2.850 0.02 1 42 7 7 LYS HE3 H 2.850 0.02 1 43 8 8 MET H H 8.260 0.02 1 44 8 8 MET HA H 4.020 0.02 1 45 8 8 MET HB2 H 2.100 0.02 2 46 8 8 MET HB3 H 1.970 0.02 2 47 8 8 MET HG2 H 2.360 0.02 2 48 8 8 MET HG3 H 2.550 0.02 2 49 9 9 PHE H H 8.360 0.02 1 50 9 9 PHE HA H 4.290 0.02 1 51 9 9 PHE HB2 H 3.130 0.02 1 52 9 9 PHE HB3 H 3.130 0.02 1 53 9 9 PHE HD1 H 7.110 0.02 1 54 9 9 PHE HD2 H 7.110 0.02 1 55 9 9 PHE HE1 H 7.290 0.02 1 56 9 9 PHE HE2 H 7.290 0.02 1 57 10 10 LYS H H 8.470 0.02 1 58 10 10 LYS HA H 4.020 0.02 1 59 10 10 LYS HB2 H 1.890 0.02 2 60 10 10 LYS HB3 H 1.830 0.02 2 61 10 10 LYS HG2 H 1.430 0.02 2 62 10 10 LYS HG3 H 1.470 0.02 2 63 10 10 LYS HD2 H 1.200 0.02 1 64 10 10 LYS HD3 H 1.200 0.02 1 65 10 10 LYS HE2 H 2.880 0.02 1 66 10 10 LYS HE3 H 2.880 0.02 1 67 11 11 THR H H 7.970 0.02 1 68 11 11 THR HA H 4.020 0.02 1 69 11 11 THR HB H 4.230 0.02 1 70 11 11 THR HG2 H 1.160 0.02 1 71 12 12 ASN H H 8.080 0.02 1 72 12 12 ASN HA H 4.500 0.02 1 73 12 12 ASN HB2 H 2.720 0.02 1 74 12 12 ASN HB3 H 2.720 0.02 1 75 12 12 ASN HD21 H 6.720 0.02 2 76 12 12 ASN HD22 H 7.490 0.02 2 77 13 13 GLU H H 8.080 0.02 1 78 13 13 GLU HA H 4.040 0.02 1 79 13 13 GLU HB2 H 1.990 0.02 2 80 13 13 GLU HB3 H 1.910 0.02 2 81 13 13 GLU HG2 H 2.260 0.02 1 82 13 13 GLU HG3 H 2.260 0.02 1 83 14 14 ASN H H 8.000 0.02 1 84 14 14 ASN HA H 4.490 0.02 1 85 14 14 ASN HB2 H 2.720 0.02 1 86 14 14 ASN HB3 H 2.720 0.02 1 87 14 14 ASN HD21 H 6.680 0.02 2 88 14 14 ASN HD22 H 7.380 0.02 2 89 15 15 ASN H H 8.060 0.02 1 90 15 15 ASN HA H 4.570 0.02 1 91 15 15 ASN HB2 H 2.770 0.02 1 92 15 15 ASN HB3 H 2.770 0.02 1 93 15 15 ASN HD21 H 6.680 0.02 1 94 15 15 ASN HD22 H 7.490 0.02 1 95 16 16 ASP H H 8.180 0.02 1 96 16 16 ASP HA H 4.570 0.02 1 97 16 16 ASP HB2 H 2.840 0.02 1 98 16 16 ASP HB3 H 2.840 0.02 1 99 17 17 LYS H H 8.040 0.02 1 100 17 17 LYS HA H 4.130 0.02 1 101 17 17 LYS HB2 H 1.770 0.02 2 102 17 17 LYS HB3 H 1.830 0.02 2 103 17 17 LYS HG2 H 1.420 0.02 1 104 17 17 LYS HG3 H 1.420 0.02 1 105 17 17 LYS HD2 H 1.620 0.02 1 106 17 17 LYS HD3 H 1.620 0.02 1 107 17 17 LYS HE2 H 2.910 0.02 1 108 17 17 LYS HE3 H 2.910 0.02 1 109 18 18 SER H H 8.010 0.02 1 110 18 18 SER HA H 4.210 0.02 1 111 18 18 SER HB2 H 3.810 0.02 2 112 18 18 SER HB3 H 3.860 0.02 2 113 19 19 GLU H H 7.940 0.02 1 114 19 19 GLU HA H 4.210 0.02 1 115 19 19 GLU HB2 H 2.060 0.02 2 116 19 19 GLU HB3 H 1.970 0.02 2 117 19 19 GLU HG2 H 2.390 0.02 1 118 19 19 GLU HG3 H 2.390 0.02 1 119 20 20 LEU H H 7.800 0.02 1 120 20 20 LEU HA H 4.220 0.02 1 121 20 20 LEU HB2 H 1.560 0.02 2 122 20 20 LEU HB3 H 1.630 0.02 2 123 20 20 LEU HD1 H 0.780 0.02 2 124 20 20 LEU HD2 H 0.830 0.02 2 125 21 21 ILE H H 7.550 0.02 1 126 21 21 ILE HA H 4.030 0.02 1 127 21 21 ILE HB H 1.780 0.02 1 128 21 21 ILE HG12 H 1.110 0.02 2 129 21 21 ILE HG13 H 1.420 0.02 2 130 21 21 ILE HG2 H 0.830 0.02 1 131 21 21 ILE HD1 H 0.760 0.02 1 stop_ save_