data_25211 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Protective cellular immunity against P. falciparum malaria merozoite is associated with a different P7 and P8 residue orientation in the MHC-peptide-TCR complex ; _BMRB_accession_number 25211 _BMRB_flat_file_name bmr25211.str _Entry_type original _Submission_date 2014-09-09 _Accession_date 2014-09-09 _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 Patarroyo 'Manuel Elkin' . . 2 Salazar 'Luz Mary' . . 3 Cifuentes Gladys . . 4 Lozano 'Jose Manuel' . . 5 Delgado Gabriela . . 6 Rivera Zuly . . 7 Rosas Jaiver . . 8 Vargas 'Luis E.' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 136 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-29 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25209 'synthetic peptide 36075' stop_ _Original_release_date 2014-09-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Protective cellular immunity against P. falciparum malaria merozoite is associated with a different P7 and P8 residue orientation in the MHC-peptide-TCR complex' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16126320 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Patarroyo 'Manuel Elkin' . . 2 Salazar 'Luz Mary' . . 3 Cifuentes Gladys . . 4 Lozano 'Jose Manuel' . . 5 Delgado Gabriela . . 6 Rivera Zuly . . 7 Rosas Jaiver . . 8 Vargas 'Luis E.' . . stop_ _Journal_abbreviation Biochimie _Journal_volume 88 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 219 _Page_last 230 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'peptide 6762' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'peptide 6762' $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 2408.802 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence NEVSERVHVYHILKHIKDGK loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASN 2 2 GLU 3 3 VAL 4 4 SER 5 5 GLU 6 6 ARG 7 7 VAL 8 8 HIS 9 9 VAL 10 10 TYR 11 11 HIS 12 12 ILE 13 13 LEU 14 14 LYS 15 15 HIS 16 16 ILE 17 17 LYS 18 18 ASP 19 19 GLY 20 20 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 DBJ BAM10442 "serine repeat antigen 5, partial [Plasmodium falciparum]" 100.00 981 100.00 100.00 3.07e-03 DBJ BAM10443 "serine repeat antigen 5, partial [Plasmodium falciparum]" 100.00 981 100.00 100.00 3.07e-03 DBJ BAM10444 "serine repeat antigen 5, partial [Plasmodium falciparum]" 100.00 989 100.00 100.00 2.99e-03 DBJ BAM10445 "serine repeat antigen 5, partial [Plasmodium falciparum]" 100.00 1019 100.00 100.00 1.53e-03 DBJ BAM10446 "serine repeat antigen 5, partial [Plasmodium falciparum]" 100.00 979 100.00 100.00 3.07e-03 EMBL CDO62306 "serine repeat antigen 5 [Plasmodium reichenowi]" 95.00 1025 100.00 100.00 8.16e-03 GB AAA16791 "serine-repeat antigen protein [Plasmodium falciparum]" 100.00 989 100.00 100.00 3.02e-03 GB AAA29763 "serine repeat protein [Plasmodium falciparum]" 100.00 989 100.00 100.00 3.02e-03 GB AAA29765 "serine rich protein (SERP I) [Plasmodium falciparum]" 100.00 984 100.00 100.00 2.96e-03 GB AAA74911 "serine repeat antigen [Plasmodium falciparum]" 100.00 989 100.00 100.00 3.02e-03 GB AAC71857 "serine repeat antigen 5 (SERA-5) [Plasmodium falciparum 3D7]" 100.00 997 100.00 100.00 3.05e-03 REF XP_001349586 "serine repeat antigen 5 (SERA-5) [Plasmodium falciparum 3D7]" 100.00 997 100.00 100.00 3.05e-03 REF XP_012760956 "serine repeat antigen 5 [Plasmodium reichenowi]" 95.00 1025 100.00 100.00 8.16e-03 SP P69192 "RecName: Full=Serine-repeat antigen protein; AltName: Full=111 kDa antigen; AltName: Full=p126; Flags: Precursor" 100.00 989 100.00 100.00 3.02e-03 SP P69193 "RecName: Full=Serine-repeat antigen protein; AltName: Full=111 kDa antigen; AltName: Full=p126; Flags: Precursor" 100.00 989 100.00 100.00 3.02e-03 SP Q9TY95 "RecName: Full=Serine-repeat antigen protein; AltName: Full=111 kDa antigen; AltName: Full=p126; Flags: Precursor" 100.00 997 100.00 100.00 3.05e-03 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 'trifluoroethanol/water 30%/70%' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 10 mM 'natural abundance' TFE 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' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _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' '2D 1H-1H NOESY' 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 'peptide 6762' _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 ASN HA H 4.720 0.02 . 2 1 1 ASN HB2 H 2.910 0.02 . 3 1 1 ASN HB3 H 2.910 0.02 . 4 1 1 ASN HD21 H 7.660 0.02 . 5 1 1 ASN HD22 H 6.780 0.02 . 6 1 1 ASN H H 8.260 0.02 . 7 2 2 GLU H H 8.590 0.02 . 8 2 2 GLU HA H 4.230 0.02 . 9 2 2 GLU HB2 H 2.170 0.02 . 10 2 2 GLU HB3 H 2.120 0.02 . 11 2 2 GLU HG2 H 2.520 0.02 . 12 2 2 GLU HG3 H 2.520 0.02 . 13 3 3 VAL H H 7.940 0.02 . 14 3 3 VAL HA H 3.740 0.02 . 15 3 3 VAL HB H 2.160 0.02 . 16 3 3 VAL HG1 H 1.060 0.02 . 17 3 3 VAL HG2 H 0.960 0.02 . 18 4 4 SER H H 8.120 0.02 . 19 4 4 SER HA H 4.170 0.02 . 20 4 4 SER HB2 H 3.980 0.02 . 21 4 4 SER HB3 H 3.980 0.02 . 22 5 5 GLU H H 8.250 0.02 . 23 5 5 GLU HA H 4.180 0.02 . 24 5 5 GLU HB2 H 2.240 0.02 . 25 5 5 GLU HB3 H 2.180 0.02 . 26 5 5 GLU HG2 H 2.460 0.02 . 27 5 5 GLU HG3 H 2.570 0.02 . 28 6 6 ARG H H 7.990 0.02 . 29 6 6 ARG HA H 3.980 0.02 . 30 6 6 ARG HB2 H 2.040 0.02 . 31 6 6 ARG HB3 H 1.940 0.02 . 32 6 6 ARG HG2 H 1.850 0.02 . 33 6 6 ARG HG3 H 1.630 0.02 . 34 6 6 ARG HD2 H 3.190 0.02 . 35 6 6 ARG HD3 H 3.190 0.02 . 36 6 6 ARG HH11 H 7.130 0.02 . 37 6 6 ARG HH12 H 7.130 0.02 . 38 6 6 ARG HH21 H 7.130 0.02 . 39 6 6 ARG HH22 H 7.130 0.02 . 40 7 7 VAL H H 8.330 0.02 . 41 7 7 VAL HA H 3.700 0.02 . 42 7 7 VAL HB H 2.170 0.02 . 43 7 7 VAL HG1 H 0.940 0.02 . 44 7 7 VAL HG2 H 1.090 0.02 . 45 8 8 HIS H H 8.150 0.02 . 46 8 8 HIS HA H 4.450 0.02 . 47 8 8 HIS HB2 H 3.470 0.02 . 48 8 8 HIS HB3 H 3.470 0.02 . 49 8 8 HIS HD2 H 7.260 0.02 . 50 8 8 HIS HE1 H 8.570 0.02 . 51 9 9 VAL H H 8.520 0.02 . 52 9 9 VAL HA H 3.630 0.02 . 53 9 9 VAL HB H 2.250 0.02 . 54 9 9 VAL HG1 H 0.980 0.02 . 55 9 9 VAL HG2 H 1.140 0.02 . 56 10 10 TYR H H 8.640 0.02 . 57 10 10 TYR HA H 4.220 0.02 . 58 10 10 TYR HB2 H 3.140 0.02 . 59 10 10 TYR HB3 H 3.230 0.02 . 60 10 10 TYR HD1 H 6.940 0.02 . 61 10 10 TYR HD2 H 6.940 0.02 . 62 10 10 TYR HE1 H 6.740 0.02 . 63 10 10 TYR HE2 H 6.740 0.02 . 64 11 11 HIS H H 8.140 0.02 . 65 11 11 HIS HA H 4.180 0.02 . 66 11 11 HIS HB2 H 3.350 0.02 . 67 11 11 HIS HB3 H 3.530 0.02 . 68 11 11 HIS HD2 H 7.400 0.02 . 69 11 11 HIS HE1 H 8.590 0.02 . 70 12 12 ILE H H 8.140 0.02 . 71 12 12 ILE HA H 3.750 0.02 . 72 12 12 ILE HB H 2.120 0.02 . 73 12 12 ILE HG12 H 1.720 0.02 . 74 12 12 ILE HG13 H 1.090 0.02 . 75 12 12 ILE HG2 H 0.950 0.02 . 76 12 12 ILE HD1 H 0.770 0.02 . 77 13 13 LEU H H 8.780 0.02 . 78 13 13 LEU HA H 4.040 0.02 . 79 13 13 LEU HB2 H 1.420 0.02 . 80 13 13 LEU HB3 H 1.890 0.02 . 81 13 13 LEU HG H 1.890 0.02 . 82 13 13 LEU HD1 H 0.860 0.02 . 83 13 13 LEU HD2 H 0.860 0.02 . 84 14 14 LYS H H 8.260 0.02 . 85 14 14 LYS HA H 3.900 0.02 . 86 14 14 LYS HB2 H 1.680 0.02 . 87 14 14 LYS HB3 H 1.680 0.02 . 88 14 14 LYS HG2 H 1.270 0.02 . 89 14 14 LYS HG3 H 1.270 0.02 . 90 14 14 LYS HD2 H 1.580 0.02 . 91 14 14 LYS HD3 H 1.580 0.02 . 92 14 14 LYS HE2 H 2.950 0.02 . 93 14 14 LYS HE3 H 2.950 0.02 . 94 14 14 LYS HZ H 7.620 0.02 . 95 15 15 HIS H H 7.890 0.02 . 96 15 15 HIS HA H 4.410 0.02 . 97 15 15 HIS HB2 H 3.540 0.02 . 98 15 15 HIS HB3 H 3.340 0.02 . 99 15 15 HIS HD2 H 7.210 0.02 . 100 15 15 HIS HE1 H 8.690 0.02 . 101 16 16 ILE H H 8.240 0.02 . 102 16 16 ILE HA H 3.900 0.02 . 103 16 16 ILE HB H 1.890 0.02 . 104 16 16 ILE HG12 H 1.830 0.02 . 105 16 16 ILE HG13 H 1.200 0.02 . 106 16 16 ILE HG2 H 0.940 0.02 . 107 16 16 ILE HD1 H 0.870 0.02 . 108 17 17 LYS H H 8.380 0.02 . 109 17 17 LYS HA H 4.220 0.02 . 110 17 17 LYS HB2 H 1.880 0.02 . 111 17 17 LYS HB3 H 1.880 0.02 . 112 17 17 LYS HG2 H 1.530 0.02 . 113 17 17 LYS HG3 H 1.480 0.02 . 114 17 17 LYS HD2 H 1.680 0.02 . 115 17 17 LYS HD3 H 1.680 0.02 . 116 17 17 LYS HE2 H 2.980 0.02 . 117 17 17 LYS HE3 H 2.980 0.02 . 118 17 17 LYS HZ H 7.620 0.02 . 119 18 18 ASP H H 8.120 0.02 . 120 18 18 ASP HA H 4.700 0.02 . 121 18 18 ASP HB2 H 2.850 0.02 . 122 18 18 ASP HB3 H 3.260 0.02 . 123 19 19 GLY H H 8.000 0.02 . 124 19 19 GLY HA2 H 3.900 0.02 . 125 19 19 GLY HA3 H 4.080 0.02 . 126 20 20 LYS H H 8.480 0.02 . 127 20 20 LYS HA H 4.330 0.02 . 128 20 20 LYS HB2 H 1.830 0.02 . 129 20 20 LYS HB3 H 1.920 0.02 . 130 20 20 LYS HG2 H 1.510 0.02 . 131 20 20 LYS HG3 H 1.450 0.02 . 132 20 20 LYS HD2 H 1.720 0.02 . 133 20 20 LYS HD3 H 1.720 0.02 . 134 20 20 LYS HE2 H 3.020 0.02 . 135 20 20 LYS HE3 H 3.020 0.02 . 136 20 20 LYS HZ H 7.620 0.02 . stop_ save_