data_25112 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural and immunological analysis of circumsporozoite protein peptides: a further step in the identification of potential components of a minimal subunit-based, chemically synthesised antimalarial vaccine. ; _BMRB_accession_number 25112 _BMRB_flat_file_name bmr25112.str _Entry_type original _Submission_date 2014-07-28 _Accession_date 2014-07-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Peptide synthetic modified derived of N-terminal and central region of Circumsporozoite protein (CSP)from Plasmodium falciparum. The person responsible for the deposition is a chemist with wide experience in NMR in solution of peptides synthetics. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Adriana Bermudez . . 2 Magnolia Vanegas . . 3 Manuel Patarroyo E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-02 original author . stop_ _Original_release_date 2014-09-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and immunological analysis of circumsporozoite protein peptides: a further step in the identification of potential components of a minimal subunit-based, chemically synthesised antimalarial vaccine.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18930095 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bermudez Adriana . . 2 Vanegas Magnolia . . 3 Patarroyo Manuel E. . stop_ _Journal_abbreviation Vaccine _Journal_volume 26 _Journal_issue 52 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6908 _Page_last 6918 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'circumsporozoite protein peptide' _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 1487.588 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence KNSFSLGENPNANPX loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 ASN 3 3 SER 4 4 PHE 5 5 SER 6 6 LEU 7 7 GLY 8 8 GLU 9 9 ASN 10 10 PRO 11 11 ASN 12 12 ALA 13 13 ASN 14 14 PRO 15 15 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? 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 v/v)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 8 mM 'natural abundance' trifluoroethanol 30 v/v 'natural abundance' water 70 v/v '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 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' '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 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 LYS HA H 4.100 0.02 1 2 1 1 LYS HB2 H 1.970 0.02 1 3 1 1 LYS HB3 H 1.970 0.02 1 4 1 1 LYS HG2 H 1.510 0.02 1 5 1 1 LYS HG3 H 1.510 0.02 1 6 1 1 LYS HD2 H 1.770 0.02 1 7 1 1 LYS HD3 H 1.770 0.02 1 8 1 1 LYS HE2 H 3.000 0.02 1 9 1 1 LYS HE3 H 3.000 0.02 1 10 2 2 ASN H H 8.930 0.02 1 11 2 2 ASN HA H 4.840 0.02 1 12 2 2 ASN HB2 H 2.830 0.02 2 13 2 2 ASN HB3 H 2.700 0.02 2 14 2 2 ASN HD21 H 7.450 0.02 2 15 2 2 ASN HD22 H 6.850 0.02 2 16 3 3 SER H H 8.450 0.02 1 17 3 3 SER HA H 4.480 0.02 1 18 3 3 SER HB2 H 3.850 0.02 2 19 3 3 SER HB3 H 3.900 0.02 2 20 4 4 PHE H H 8.260 0.02 1 21 4 4 PHE HA H 4.750 0.02 1 22 4 4 PHE HB2 H 3.240 0.02 2 23 4 4 PHE HB3 H 3.120 0.02 2 24 4 4 PHE HD1 H 7.300 0.02 1 25 4 4 PHE HD2 H 7.300 0.02 1 26 4 4 PHE HE1 H 7.400 0.02 1 27 4 4 PHE HE2 H 7.400 0.02 1 28 5 5 SER H H 8.140 0.02 1 29 5 5 SER HA H 4.520 0.02 1 30 5 5 SER HB2 H 3.870 0.02 2 31 5 5 SER HB3 H 3.920 0.02 2 32 6 6 LEU H H 8.240 0.02 1 33 6 6 LEU HA H 4.390 0.02 1 34 6 6 LEU HB2 H 1.730 0.02 1 35 6 6 LEU HB3 H 1.730 0.02 1 36 6 6 LEU HD1 H 0.990 0.02 1 37 6 6 LEU HD2 H 0.990 0.02 1 38 7 7 GLY H H 8.410 0.02 1 39 7 7 GLY HA2 H 4.000 0.02 1 40 7 7 GLY HA3 H 4.000 0.02 1 41 8 8 GLU H H 8.070 0.02 1 42 8 8 GLU HA H 4.430 0.02 1 43 8 8 GLU HB2 H 2.160 0.02 2 44 8 8 GLU HB3 H 2.040 0.02 2 45 8 8 GLU HG2 H 2.450 0.02 2 46 8 8 GLU HG3 H 2.470 0.02 2 47 9 9 ASN H H 8.480 0.02 1 48 9 9 ASN HA H 5.040 0.02 1 49 9 9 ASN HB2 H 2.970 0.02 2 50 9 9 ASN HB3 H 2.810 0.02 2 51 9 9 ASN HD21 H 7.590 0.02 2 52 9 9 ASN HD22 H 6.910 0.02 2 53 10 10 PRO HA H 4.440 0.02 1 54 10 10 PRO HB2 H 2.300 0.02 1 55 10 10 PRO HB3 H 2.300 0.02 1 56 10 10 PRO HG2 H 2.030 0.02 1 57 10 10 PRO HG3 H 2.030 0.02 1 58 10 10 PRO HD2 H 3.680 0.02 2 59 10 10 PRO HD3 H 3.650 0.02 2 60 11 11 ASN H H 8.290 0.02 1 61 11 11 ASN HA H 4.760 0.02 1 62 11 11 ASN HB2 H 2.770 0.02 2 63 11 11 ASN HB3 H 2.920 0.02 2 64 11 11 ASN HD21 H 7.620 0.02 2 65 11 11 ASN HD22 H 6.810 0.02 2 66 12 12 ALA H H 7.910 0.02 1 67 12 12 ALA HA H 4.360 0.02 1 68 12 12 ALA HB H 1.460 0.02 1 69 13 13 ASN H H 8.290 0.02 1 70 13 13 ASN HA H 5.060 0.02 1 71 13 13 ASN HB2 H 2.770 0.02 2 72 13 13 ASN HB3 H 2.930 0.02 2 73 13 13 ASN HD21 H 7.590 0.02 2 74 13 13 ASN HD22 H 6.650 0.02 2 75 14 14 PRO HA H 4.550 0.02 1 76 14 14 PRO HB2 H 2.450 0.02 1 77 14 14 PRO HB3 H 2.450 0.02 1 78 14 14 PRO HG2 H 2.030 0.02 1 79 14 14 PRO HG3 H 2.030 0.02 1 80 14 14 PRO HD2 H 3.680 0.02 2 81 14 14 PRO HD3 H 3.650 0.02 2 stop_ save_