data_7010 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure and Immune Response to an Epidermal Growth Factor Domain from Plasmodium Falciparum Merozoite Surface Protein 1 ; _BMRB_accession_number 7010 _BMRB_flat_file_name bmr7010.str _Entry_type original _Submission_date 2006-02-28 _Accession_date 2006-02-28 _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 James S. . . 2 Moehle K. . . 3 Pluschke G. . . 4 Robinson J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 533 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-11-17 original author 'original release' 2007-11-16 update BMRB 'complete entry citation' stop_ _Original_release_date 2006-02-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Synthesis, Solution Structure and Immune Recognition of an Epidermal Growth Factor-Like Domain from Plasmodium falciparum Merozoite Surface Protein-1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17068840 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 James S. . . 2 Moehle K. . . 3 Renard A. . . 4 Mueller M. S. . 5 Vogel D. . . 6 Zurbriggen R. . . 7 Pluschke G. . . 8 Robinson J. A. . stop_ _Journal_abbreviation ChemBioChem _Journal_volume 7 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1943 _Page_last 1950 _Year 2006 _Details . loop_ _Keyword 'EGF-LIKE DOMAIN' EXTRACELLULAR 'MALARIA VACCINE COMPONENT' 'MODULAR PROTEIN' 'SURFACE ANTIGEN' 'SURFACE PROTEIN' stop_ save_ ################################## # Molecular system description # ################################## save_system_MSP1 _Saveframe_category molecular_system _Mol_system_name 'Merozoite surface protein 1' _Abbreviation_common 'Merozoite surface protein 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Merozoite surface protein 1' $MSP1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MSP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Merozoite surface protein 1' _Abbreviation_common 'Merozoite surface protein 1' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; NISQHQCVKKQCPQNSGCFR HLDEREECKCLLNYKQEGDK CVENPNPTX ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 ILE 3 SER 4 GLN 5 HIS 6 GLN 7 CYS 8 VAL 9 LYS 10 LYS 11 GLN 12 CYS 13 PRO 14 GLN 15 ASN 16 SER 17 GLY 18 CYS 19 PHE 20 ARG 21 HIS 22 LEU 23 ASP 24 GLU 25 ARG 26 GLU 27 GLU 28 CYS 29 LYS 30 CYS 31 LEU 32 LEU 33 ASN 34 TYR 35 LYS 36 GLN 37 GLU 38 GLY 39 ASP 40 LYS 41 CYS 42 VAL 43 GLU 44 ASN 45 PRO 46 ASN 47 PRO 48 THR 49 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 . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 13:59:18 2011 ; 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 $MSP1 'malaria parasite P. 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 $MSP1 'recombinant technology' . . . . . 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 $MSP1 1.25 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MSP1 1.25 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.53 loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Task refinement 'structure solution' stop_ _Details 'P.GUNTERT ET AL.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' DQF-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Merozoite surface protein 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 ASN HA H 4.388 0.000 1 2 . 1 ASN HB2 H 2.962 0.006 1 3 . 1 ASN HB3 H 2.962 0.006 1 4 . 1 ASN HD21 H 7.705 0.001 1 5 . 1 ASN HD22 H 7.045 0.004 1 6 . 2 ILE H H 8.615 0.000 1 7 . 2 ILE HA H 4.265 0.002 1 8 . 2 ILE HB H 1.876 0.000 1 9 . 2 ILE HD1 H 0.922 0.000 1 10 . 3 SER H H 8.461 0.000 1 11 . 3 SER HA H 4.435 0.000 1 12 . 3 SER HB2 H 3.815 0.000 2 13 . 3 SER HB3 H 3.898 0.000 2 14 . 4 GLN H H 8.468 0.000 1 15 . 4 GLN HA H 4.215 0.003 1 16 . 4 GLN HB2 H 1.848 0.003 2 17 . 4 GLN HB3 H 1.941 0.003 2 18 . 4 GLN HG2 H 2.234 0.003 1 19 . 4 GLN HG3 H 2.234 0.003 1 20 . 4 GLN HE21 H 7.482 0.002 1 21 . 4 GLN HE22 H 6.860 0.000 1 22 . 5 HIS H H 8.363 0.000 1 23 . 5 HIS HA H 4.854 0.000 1 24 . 5 HIS HB2 H 2.999 0.003 1 25 . 5 HIS HB3 H 2.999 0.003 1 26 . 5 HIS HD2 H 7.306 0.001 1 27 . 5 HIS HE1 H 8.522 0.000 1 28 . 6 GLN H H 7.975 0.004 1 29 . 6 GLN HA H 4.419 0.003 1 30 . 6 GLN HB2 H 2.004 0.000 1 31 . 6 GLN HB3 H 2.067 0.006 1 32 . 6 GLN HG2 H 2.385 0.003 1 33 . 6 GLN HG3 H 2.385 0.003 1 34 . 6 GLN HE21 H 7.580 0.001 1 35 . 6 GLN HE22 H 6.913 0.001 1 36 . 7 CYS H H 8.907 0.004 1 37 . 7 CYS HA H 4.271 0.004 1 38 . 7 CYS HB2 H 3.126 0.003 1 39 . 7 CYS HB3 H 3.317 0.002 1 40 . 8 VAL H H 10.307 0.002 1 41 . 8 VAL HA H 4.274 0.000 1 42 . 8 VAL HB H 2.153 0.002 1 43 . 8 VAL HG1 H 0.879 0.004 1 44 . 8 VAL HG2 H 0.879 0.004 1 45 . 9 LYS H H 9.332 0.002 1 46 . 9 LYS HA H 4.463 0.002 1 47 . 9 LYS HB2 H 1.819 0.010 1 48 . 9 LYS HB3 H 1.819 0.010 1 49 . 9 LYS HG2 H 1.397 0.008 2 50 . 9 LYS HG3 H 1.437 0.009 2 51 . 9 LYS HD2 H 1.680 0.003 1 52 . 9 LYS HD3 H 1.680 0.003 1 53 . 9 LYS HE2 H 2.988 0.002 1 54 . 9 LYS HE3 H 2.988 0.002 1 55 . 10 LYS H H 8.554 0.005 1 56 . 10 LYS HA H 4.125 0.004 1 57 . 10 LYS HB2 H 1.822 0.009 1 58 . 10 LYS HB3 H 1.822 0.009 1 59 . 10 LYS HG2 H 1.295 0.004 1 60 . 10 LYS HG3 H 1.295 0.004 1 61 . 10 LYS HD2 H 1.589 0.002 2 62 . 10 LYS HD3 H 1.680 0.007 2 63 . 10 LYS HE2 H 3.056 0.001 1 64 . 10 LYS HE3 H 3.056 0.001 1 65 . 11 GLN H H 8.396 0.001 1 66 . 11 GLN HA H 4.469 0.002 1 67 . 11 GLN HB2 H 1.908 0.005 1 68 . 11 GLN HB3 H 2.059 0.003 1 69 . 11 GLN HG2 H 2.301 0.002 1 70 . 11 GLN HG3 H 2.301 0.002 1 71 . 11 GLN HE21 H 7.449 0.001 1 72 . 11 GLN HE22 H 6.819 0.000 1 73 . 12 CYS H H 8.561 0.002 1 74 . 12 CYS HA H 5.150 0.003 1 75 . 12 CYS HB2 H 2.374 0.005 1 76 . 12 CYS HB3 H 3.462 0.002 1 77 . 13 PRO HA H 4.564 0.007 1 78 . 13 PRO HB2 H 2.033 0.000 1 79 . 13 PRO HB3 H 2.408 0.000 1 80 . 13 PRO HG2 H 1.790 0.003 2 81 . 13 PRO HG3 H 2.068 0.002 2 82 . 13 PRO HD2 H 3.516 0.006 1 83 . 13 PRO HD3 H 3.822 0.003 1 84 . 14 GLN H H 8.467 0.003 1 85 . 14 GLN HA H 4.020 0.004 1 86 . 14 GLN HB2 H 1.939 0.003 1 87 . 14 GLN HB3 H 1.989 0.005 1 88 . 14 GLN HG2 H 2.417 0.004 1 89 . 14 GLN HG3 H 2.417 0.004 1 90 . 14 GLN HE21 H 7.241 0.000 1 91 . 14 GLN HE22 H 6.936 0.001 1 92 . 15 ASN H H 8.886 0.002 1 93 . 15 ASN HA H 3.889 0.004 1 94 . 15 ASN HB2 H 1.493 0.005 1 95 . 15 ASN HB3 H 2.646 0.004 1 96 . 15 ASN HD21 H 7.243 0.002 1 97 . 15 ASN HD22 H 6.934 0.004 1 98 . 16 SER H H 7.629 0.002 1 99 . 16 SER HA H 4.967 0.003 1 100 . 16 SER HB2 H 3.515 0.003 2 101 . 16 SER HB3 H 3.754 0.003 2 102 . 17 GLY H H 8.778 0.002 1 103 . 17 GLY HA2 H 3.697 0.004 1 104 . 17 GLY HA3 H 4.524 0.005 1 105 . 18 CYS H H 8.569 0.002 1 106 . 18 CYS HA H 5.255 0.003 1 107 . 18 CYS HB2 H 2.965 0.003 1 108 . 18 CYS HB3 H 3.032 0.004 1 109 . 19 PHE H H 9.471 0.002 1 110 . 19 PHE HB2 H 2.907 0.005 1 111 . 19 PHE HB3 H 2.907 0.005 1 112 . 19 PHE HD1 H 6.913 0.004 1 113 . 19 PHE HD2 H 6.913 0.004 1 114 . 19 PHE HE1 H 6.944 0.003 1 115 . 19 PHE HE2 H 6.944 0.003 1 116 . 20 ARG H H 8.221 0.001 1 117 . 20 ARG HA H 4.903 0.003 1 118 . 20 ARG HB2 H 1.283 0.006 2 119 . 20 ARG HB3 H 1.496 0.004 2 120 . 20 ARG HG2 H 1.482 0.006 2 121 . 20 ARG HG3 H 1.585 0.003 2 122 . 20 ARG HD2 H 3.065 0.000 2 123 . 20 ARG HD3 H 3.318 0.002 2 124 . 20 ARG HE H 7.318 0.001 1 125 . 21 HIS H H 9.127 0.001 1 126 . 21 HIS HB2 H 3.506 0.004 1 127 . 21 HIS HB3 H 3.506 0.004 1 128 . 21 HIS HD2 H 7.078 0.002 1 129 . 21 HIS HE1 H 8.483 0.001 1 130 . 22 LEU H H 8.889 0.001 1 131 . 22 LEU HA H 4.141 0.003 1 132 . 22 LEU HB2 H 1.679 0.000 2 133 . 22 LEU HB3 H 1.825 0.003 2 134 . 22 LEU HG H 1.743 0.002 1 135 . 22 LEU HD1 H 0.890 0.009 1 136 . 22 LEU HD2 H 0.989 0.000 1 137 . 23 ASP H H 7.950 0.002 1 138 . 23 ASP HA H 4.551 0.002 1 139 . 23 ASP HB2 H 2.592 0.001 2 140 . 23 ASP HB3 H 3.060 0.004 2 141 . 24 GLU H H 8.017 0.002 1 142 . 24 GLU HA H 3.829 0.002 1 143 . 24 GLU HB2 H 2.181 0.000 2 144 . 24 GLU HB3 H 2.494 0.001 2 145 . 24 GLU HG2 H 2.256 0.000 2 146 . 24 GLU HG3 H 2.280 0.000 2 147 . 25 ARG H H 7.994 0.004 1 148 . 25 ARG HA H 4.248 0.002 1 149 . 25 ARG HB2 H 1.744 0.003 1 150 . 25 ARG HB3 H 1.848 0.001 1 151 . 25 ARG HG2 H 1.514 0.004 2 152 . 25 ARG HG3 H 1.600 0.005 2 153 . 25 ARG HD2 H 3.179 0.004 1 154 . 25 ARG HD3 H 3.179 0.004 1 155 . 25 ARG HE H 7.762 0.001 1 156 . 26 GLU H H 8.615 0.003 1 157 . 26 GLU HA H 5.107 0.004 1 158 . 26 GLU HB2 H 1.908 0.004 1 159 . 26 GLU HB3 H 1.908 0.004 1 160 . 26 GLU HG2 H 2.107 0.009 2 161 . 26 GLU HG3 H 2.586 0.003 2 162 . 27 GLU H H 8.920 0.003 1 163 . 27 GLU HA H 4.720 0.000 1 164 . 27 GLU HB2 H 1.994 0.002 2 165 . 27 GLU HB3 H 2.142 0.001 2 166 . 27 GLU HG2 H 2.269 0.008 1 167 . 27 GLU HG3 H 2.269 0.008 1 168 . 28 CYS H H 8.976 0.001 1 169 . 28 CYS HA H 5.396 0.001 1 170 . 28 CYS HB2 H 2.813 0.002 1 171 . 28 CYS HB3 H 3.042 0.003 1 172 . 29 LYS H H 8.858 0.002 1 173 . 29 LYS HB2 H 1.680 0.002 2 174 . 29 LYS HB3 H 1.773 0.002 2 175 . 29 LYS HG2 H 1.393 0.004 1 176 . 29 LYS HG3 H 1.393 0.004 1 177 . 29 LYS HD2 H 1.499 0.003 1 178 . 29 LYS HD3 H 1.499 0.003 1 179 . 29 LYS HE2 H 2.774 0.003 1 180 . 29 LYS HE3 H 2.774 0.003 1 181 . 29 LYS HZ H 6.911 0.000 1 182 . 30 CYS H H 9.078 0.001 1 183 . 30 CYS HB2 H 2.661 0.005 1 184 . 30 CYS HB3 H 3.047 0.000 1 185 . 31 LEU H H 8.091 0.001 1 186 . 31 LEU HA H 4.257 0.003 1 187 . 31 LEU HB2 H 1.492 0.000 1 188 . 31 LEU HB3 H 1.671 0.000 1 189 . 31 LEU HG H 1.234 0.003 1 190 . 31 LEU HD1 H 0.723 0.003 1 191 . 31 LEU HD2 H 0.832 0.005 1 192 . 32 LEU H H 7.945 0.002 1 193 . 32 LEU HA H 4.112 0.004 1 194 . 32 LEU HB2 H 1.597 0.005 2 195 . 32 LEU HB3 H 1.652 0.004 2 196 . 32 LEU HG H 1.652 0.009 1 197 . 32 LEU HD1 H 0.956 0.007 1 198 . 32 LEU HD2 H 0.956 0.007 1 199 . 33 ASN H H 8.699 0.002 1 200 . 33 ASN HA H 4.386 0.003 1 201 . 33 ASN HB2 H 2.862 0.002 1 202 . 33 ASN HB3 H 3.074 0.005 1 203 . 33 ASN HD21 H 7.530 0.003 1 204 . 33 ASN HD22 H 6.916 0.001 1 205 . 34 TYR H H 8.386 0.003 1 206 . 34 TYR HA H 4.867 0.002 1 207 . 34 TYR HB2 H 2.556 0.004 1 208 . 34 TYR HB3 H 3.207 0.005 1 209 . 34 TYR HD1 H 6.774 0.002 1 210 . 34 TYR HD2 H 6.774 0.002 1 211 . 34 TYR HE1 H 6.720 0.002 1 212 . 34 TYR HE2 H 6.720 0.002 1 213 . 35 LYS H H 9.489 0.005 1 214 . 35 LYS HB2 H 1.770 0.004 1 215 . 35 LYS HB3 H 1.770 0.004 1 216 . 35 LYS HG2 H 1.327 0.004 1 217 . 35 LYS HG3 H 1.327 0.004 1 218 . 35 LYS HD2 H 1.607 0.005 2 219 . 35 LYS HD3 H 1.654 0.001 2 220 . 35 LYS HE2 H 2.947 0.000 1 221 . 35 LYS HE3 H 2.947 0.000 1 222 . 36 GLN H H 8.771 0.001 1 223 . 36 GLN HA H 4.725 0.000 1 224 . 36 GLN HB2 H 2.077 0.000 1 225 . 36 GLN HB3 H 2.077 0.000 1 226 . 36 GLN HG2 H 2.328 0.003 1 227 . 36 GLN HG3 H 2.388 0.007 1 228 . 36 GLN HE21 H 7.540 0.004 1 229 . 36 GLN HE22 H 6.678 0.001 1 230 . 37 GLU H H 8.921 0.002 1 231 . 37 GLU HA H 4.579 0.001 1 232 . 37 GLU HB2 H 1.802 0.003 2 233 . 37 GLU HB3 H 1.994 0.002 2 234 . 37 GLU HG2 H 2.181 0.000 1 235 . 37 GLU HG3 H 2.181 0.000 1 236 . 38 GLY H H 9.133 0.003 1 237 . 38 GLY HA2 H 3.712 0.002 1 238 . 38 GLY HA3 H 4.060 0.005 1 239 . 39 ASP H H 8.792 0.002 1 240 . 39 ASP HA H 4.694 0.001 1 241 . 39 ASP HB2 H 2.779 0.001 1 242 . 39 ASP HB3 H 2.779 0.001 1 243 . 40 LYS H H 7.869 0.001 1 244 . 40 LYS HA H 4.696 0.000 1 245 . 40 LYS HB2 H 1.844 0.000 2 246 . 40 LYS HB3 H 1.885 0.002 2 247 . 40 LYS HG2 H 1.504 0.004 1 248 . 40 LYS HG3 H 1.504 0.004 1 249 . 40 LYS HD2 H 1.693 0.000 1 250 . 40 LYS HD3 H 1.693 0.000 1 251 . 40 LYS HE2 H 3.033 0.000 1 252 . 40 LYS HE3 H 3.033 0.000 1 253 . 41 CYS H H 8.825 0.002 1 254 . 41 CYS HA H 5.336 0.003 1 255 . 41 CYS HB2 H 2.649 0.004 1 256 . 41 CYS HB3 H 2.881 0.005 1 257 . 42 VAL H H 9.462 0.003 1 258 . 42 VAL HA H 4.722 0.000 1 259 . 42 VAL HB H 2.213 0.003 1 260 . 42 VAL HG1 H 0.918 0.003 2 261 . 42 VAL HG2 H 0.997 0.003 2 262 . 43 GLU H H 9.033 0.001 1 263 . 43 GLU HA H 3.548 0.001 1 264 . 43 GLU HB2 H 1.804 0.000 1 265 . 43 GLU HB3 H 1.804 0.000 1 266 . 43 GLU HG2 H 2.071 0.000 2 267 . 43 GLU HG3 H 2.169 0.002 2 268 . 44 ASN H H 8.285 0.002 1 269 . 44 ASN HA H 4.865 0.002 1 270 . 44 ASN HB2 H 2.351 0.005 2 271 . 44 ASN HB3 H 2.706 0.005 2 272 . 44 ASN HD21 H 7.561 0.001 1 273 . 44 ASN HD22 H 6.876 0.001 1 274 . 45 PRO HA H 4.364 0.003 1 275 . 45 PRO HB2 H 1.906 0.009 1 276 . 45 PRO HB3 H 2.223 0.000 1 277 . 45 PRO HG2 H 1.963 0.006 1 278 . 45 PRO HG3 H 1.963 0.006 1 279 . 45 PRO HD2 H 3.721 0.002 1 280 . 45 PRO HD3 H 3.721 0.002 1 281 . 46 ASN H H 8.329 0.000 1 282 . 46 ASN HA H 4.970 0.004 1 283 . 46 ASN HB2 H 2.663 0.000 2 284 . 46 ASN HB3 H 2.798 0.000 2 285 . 46 ASN HD21 H 7.630 0.000 1 286 . 46 ASN HD22 H 6.907 0.000 1 287 . 47 PRO HA H 4.438 0.002 1 288 . 47 PRO HB2 H 1.997 0.000 1 289 . 47 PRO HB3 H 2.276 0.003 1 290 . 47 PRO HG2 H 2.017 0.004 1 291 . 47 PRO HG3 H 2.017 0.004 1 292 . 47 PRO HD2 H 3.747 0.004 1 293 . 47 PRO HD3 H 3.747 0.004 1 294 . 48 THR H H 8.123 0.001 1 295 . 48 THR HA H 4.306 0.002 1 296 . 48 THR HB H 4.272 0.000 1 297 . 48 THR HG2 H 1.229 0.000 1 298 . 49 NH2 HN1 H 7.423 0.002 2 299 . 49 NH2 HN2 H 7.172 0.000 2 stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' DQF-COSY stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Merozoite surface protein 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 ASN HA H 4.396 0.000 1 2 . 1 ASN HB2 H 2.961 0.000 1 3 . 1 ASN HB3 H 2.961 0.000 1 4 . 2 ILE HA H 4.268 0.000 1 5 . 2 ILE HB H 1.876 0.000 1 6 . 3 SER HA H 4.433 0.000 1 7 . 3 SER HB2 H 3.813 0.000 2 8 . 3 SER HB3 H 3.895 0.000 2 9 . 4 GLN HA H 4.216 0.002 1 10 . 4 GLN HB2 H 1.843 0.001 2 11 . 4 GLN HB3 H 1.939 0.001 2 12 . 4 GLN HG2 H 2.239 0.003 1 13 . 4 GLN HG3 H 2.239 0.003 1 14 . 5 HIS HA H 4.855 0.001 1 15 . 5 HIS HB2 H 3.014 0.004 1 16 . 5 HIS HB3 H 3.014 0.004 1 17 . 5 HIS HD2 H 7.324 0.001 1 18 . 5 HIS HE1 H 8.586 0.001 1 19 . 6 GLN HA H 4.420 0.001 1 20 . 6 GLN HB2 H 1.995 0.000 1 21 . 6 GLN HB3 H 2.067 0.000 1 22 . 6 GLN HG2 H 2.378 0.000 1 23 . 6 GLN HG3 H 2.378 0.000 1 24 . 7 CYS HA H 4.287 0.003 1 25 . 7 CYS HB2 H 3.114 0.000 1 26 . 7 CYS HB3 H 3.308 0.000 1 27 . 8 VAL HA H 4.270 0.001 1 28 . 8 VAL HB H 2.146 0.000 1 29 . 8 VAL HG1 H 0.880 0.000 1 30 . 8 VAL HG2 H 0.880 0.000 1 31 . 9 LYS HA H 4.453 0.000 1 32 . 9 LYS HB2 H 1.819 0.001 1 33 . 9 LYS HB3 H 1.819 0.001 1 34 . 9 LYS HG2 H 1.390 0.004 2 35 . 9 LYS HG3 H 1.430 0.001 2 36 . 9 LYS HD2 H 1.679 0.003 1 37 . 9 LYS HD3 H 1.679 0.003 1 38 . 9 LYS HE2 H 2.982 0.000 1 39 . 9 LYS HE3 H 2.982 0.000 1 40 . 10 LYS HA H 4.123 0.000 1 41 . 10 LYS HB2 H 1.834 0.000 1 42 . 10 LYS HB3 H 1.834 0.000 1 43 . 10 LYS HG2 H 1.295 0.000 1 44 . 10 LYS HG3 H 1.295 0.000 1 45 . 10 LYS HD2 H 1.590 0.000 2 46 . 10 LYS HD3 H 1.684 0.000 2 47 . 10 LYS HE2 H 3.044 0.000 1 48 . 10 LYS HE3 H 3.044 0.000 1 49 . 11 GLN HA H 4.464 0.000 1 50 . 11 GLN HB2 H 1.907 0.000 1 51 . 11 GLN HB3 H 2.056 0.000 1 52 . 11 GLN HG2 H 2.296 0.000 1 53 . 11 GLN HG3 H 2.296 0.000 1 54 . 12 CYS HA H 5.152 0.003 1 55 . 12 CYS HB2 H 2.373 0.007 1 56 . 12 CYS HB3 H 3.462 0.003 1 57 . 13 PRO HA H 4.562 0.004 1 58 . 13 PRO HB2 H 2.034 0.000 1 59 . 13 PRO HB3 H 2.405 0.000 1 60 . 13 PRO HG2 H 1.790 0.002 2 61 . 13 PRO HG3 H 2.064 0.001 2 62 . 13 PRO HD2 H 3.516 0.004 1 63 . 13 PRO HD3 H 3.820 0.002 1 64 . 14 GLN HA H 4.018 0.000 1 65 . 14 GLN HB2 H 1.942 0.000 1 66 . 14 GLN HB3 H 1.987 0.000 1 67 . 14 GLN HG2 H 2.417 0.000 1 68 . 14 GLN HG3 H 2.417 0.000 1 69 . 15 ASN HA H 3.882 0.000 1 70 . 15 ASN HB2 H 1.483 0.000 1 71 . 15 ASN HB3 H 2.636 0.000 1 72 . 16 SER HA H 4.968 0.002 1 73 . 16 SER HB2 H 3.511 0.002 2 74 . 16 SER HB3 H 3.753 0.003 2 75 . 17 GLY HA2 H 3.695 0.002 1 76 . 17 GLY HA3 H 4.523 0.002 1 77 . 18 CYS HA H 5.254 0.000 1 78 . 18 CYS HB2 H 2.968 0.000 1 79 . 18 CYS HB3 H 3.029 0.000 1 80 . 19 PHE HA H 4.748 0.006 1 81 . 19 PHE HB2 H 2.908 0.001 1 82 . 19 PHE HB3 H 2.908 0.001 1 83 . 19 PHE HD1 H 6.920 0.001 1 84 . 19 PHE HD2 H 6.920 0.001 1 85 . 19 PHE HE1 H 6.949 0.002 1 86 . 19 PHE HE2 H 6.949 0.002 1 87 . 20 ARG HA H 4.890 0.001 1 88 . 20 ARG HB2 H 1.294 0.000 2 89 . 20 ARG HB3 H 1.508 0.002 2 90 . 20 ARG HG2 H 1.481 0.001 2 91 . 20 ARG HG3 H 1.587 0.000 2 92 . 20 ARG HD2 H 3.072 0.001 2 93 . 20 ARG HD3 H 3.318 0.002 2 94 . 21 HIS HA H 4.732 0.001 1 95 . 21 HIS HB2 H 3.522 0.000 1 96 . 21 HIS HB3 H 3.522 0.000 1 97 . 21 HIS HD2 H 7.111 0.000 1 98 . 21 HIS HE1 H 8.581 0.001 1 99 . 22 LEU HA H 4.140 0.000 1 100 . 22 LEU HB2 H 1.679 0.000 2 101 . 22 LEU HB3 H 1.822 0.000 2 102 . 22 LEU HG H 1.746 0.000 1 103 . 22 LEU HD1 H 0.884 0.006 1 104 . 22 LEU HD2 H 0.984 0.004 1 105 . 23 ASP HA H 4.546 0.001 1 106 . 23 ASP HB2 H 2.591 0.000 2 107 . 23 ASP HB3 H 3.051 0.000 2 108 . 24 GLU HA H 3.846 0.000 1 109 . 24 GLU HB2 H 2.217 0.000 2 110 . 24 GLU HB3 H 2.487 0.000 2 111 . 24 GLU HG2 H 2.210 0.000 2 112 . 24 GLU HG3 H 2.302 0.000 2 113 . 25 ARG HA H 4.251 0.002 1 114 . 25 ARG HB2 H 1.741 0.001 1 115 . 25 ARG HB3 H 1.844 0.001 1 116 . 25 ARG HG2 H 1.514 0.005 2 117 . 25 ARG HG3 H 1.597 0.003 2 118 . 25 ARG HD2 H 3.184 0.002 1 119 . 25 ARG HD3 H 3.184 0.002 1 120 . 26 GLU HA H 5.087 0.001 1 121 . 26 GLU HB2 H 1.912 0.003 1 122 . 26 GLU HB3 H 1.912 0.003 1 123 . 26 GLU HG2 H 2.114 0.001 2 124 . 26 GLU HG3 H 2.579 0.002 2 125 . 27 GLU HA H 4.736 0.001 1 126 . 27 GLU HB2 H 1.992 0.001 2 127 . 27 GLU HB3 H 2.142 0.001 2 128 . 27 GLU HG2 H 2.261 0.000 1 129 . 27 GLU HG3 H 2.261 0.000 1 130 . 28 CYS HA H 5.398 0.002 1 131 . 28 CYS HB2 H 2.813 0.001 1 132 . 28 CYS HB3 H 3.041 0.002 1 133 . 29 LYS HA H 4.750 0.000 1 134 . 29 LYS HB2 H 1.682 0.001 2 135 . 29 LYS HB3 H 1.775 0.001 2 136 . 29 LYS HG2 H 1.393 0.001 1 137 . 29 LYS HG3 H 1.393 0.001 1 138 . 29 LYS HD2 H 1.499 0.002 1 139 . 29 LYS HD3 H 1.499 0.002 1 140 . 29 LYS HE2 H 2.764 0.001 1 141 . 29 LYS HE3 H 2.764 0.001 1 142 . 30 CYS HA H 4.768 0.002 1 143 . 30 CYS HB2 H 2.656 0.005 1 144 . 30 CYS HB3 H 3.051 0.004 1 145 . 31 LEU HA H 4.256 0.001 1 146 . 31 LEU HB2 H 1.485 0.005 1 147 . 31 LEU HB3 H 1.670 0.002 1 148 . 31 LEU HG H 1.231 0.000 1 149 . 31 LEU HD1 H 0.717 0.001 1 150 . 31 LEU HD2 H 0.834 0.001 1 151 . 32 LEU HA H 4.109 0.000 1 152 . 32 LEU HB2 H 1.600 0.000 2 153 . 32 LEU HB3 H 1.646 0.000 2 154 . 32 LEU HG H 1.641 0.000 1 155 . 32 LEU HD1 H 0.957 0.000 1 156 . 32 LEU HD2 H 0.957 0.000 1 157 . 33 ASN HA H 4.376 0.002 1 158 . 33 ASN HB2 H 2.865 0.001 1 159 . 33 ASN HB3 H 3.075 0.012 1 160 . 34 TYR HA H 4.861 0.002 1 161 . 34 TYR HB2 H 2.533 0.000 1 162 . 34 TYR HB3 H 3.228 0.000 1 163 . 34 TYR HD1 H 6.778 0.000 1 164 . 34 TYR HD2 H 6.778 0.000 1 165 . 34 TYR HE1 H 6.714 0.001 1 166 . 34 TYR HE2 H 6.714 0.001 1 167 . 35 LYS HA H 4.700 0.001 1 168 . 35 LYS HB2 H 1.773 0.002 1 169 . 35 LYS HB3 H 1.773 0.002 1 170 . 35 LYS HG2 H 1.338 0.000 1 171 . 35 LYS HG3 H 1.338 0.000 1 172 . 35 LYS HD2 H 1.614 0.001 2 173 . 35 LYS HD3 H 1.657 0.002 2 174 . 35 LYS HE2 H 2.947 0.000 1 175 . 35 LYS HE3 H 2.947 0.000 1 176 . 36 GLN HA H 4.729 0.002 1 177 . 36 GLN HB2 H 2.081 0.000 1 178 . 36 GLN HB3 H 2.081 0.000 1 179 . 36 GLN HG2 H 2.311 0.000 1 180 . 36 GLN HG3 H 2.385 0.000 1 181 . 37 GLU HA H 4.592 0.000 1 182 . 37 GLU HB2 H 1.806 0.000 2 183 . 37 GLU HB3 H 2.000 0.000 2 184 . 37 GLU HG2 H 2.216 0.000 1 185 . 37 GLU HG3 H 2.216 0.000 1 186 . 38 GLY HA2 H 3.704 0.001 1 187 . 38 GLY HA3 H 4.055 0.001 1 188 . 39 ASP HA H 4.699 0.000 1 189 . 39 ASP HB2 H 2.781 0.000 1 190 . 39 ASP HB3 H 2.781 0.000 1 191 . 40 LYS HA H 4.711 0.000 1 192 . 40 LYS HB2 H 1.822 0.000 2 193 . 40 LYS HB3 H 1.871 0.000 2 194 . 40 LYS HG2 H 1.505 0.001 1 195 . 40 LYS HG3 H 1.505 0.001 1 196 . 40 LYS HD2 H 1.693 0.000 1 197 . 40 LYS HD3 H 1.693 0.000 1 198 . 40 LYS HE2 H 3.032 0.001 1 199 . 40 LYS HE3 H 3.032 0.001 1 200 . 41 CYS HA H 5.331 0.000 1 201 . 41 CYS HB2 H 2.645 0.000 1 202 . 41 CYS HB3 H 2.885 0.000 1 203 . 42 VAL HA H 4.713 0.002 1 204 . 42 VAL HB H 2.196 0.004 1 205 . 42 VAL HG1 H 0.916 0.003 2 206 . 42 VAL HG2 H 0.997 0.001 2 207 . 43 GLU HA H 3.543 0.002 1 208 . 43 GLU HB2 H 1.790 0.003 1 209 . 43 GLU HB3 H 1.790 0.003 1 210 . 43 GLU HG2 H 2.052 0.002 2 211 . 43 GLU HG3 H 2.183 0.003 2 212 . 44 ASN HA H 4.851 0.001 1 213 . 44 ASN HB2 H 2.369 0.000 2 214 . 44 ASN HB3 H 2.708 0.005 2 215 . 45 PRO HA H 4.362 0.000 1 216 . 45 PRO HB2 H 1.900 0.001 1 217 . 45 PRO HB3 H 2.222 0.000 1 218 . 45 PRO HG2 H 1.968 0.001 1 219 . 45 PRO HG3 H 1.968 0.001 1 220 . 45 PRO HD2 H 3.719 0.002 1 221 . 45 PRO HD3 H 3.719 0.002 1 222 . 46 ASN HA H 4.963 0.001 1 223 . 46 ASN HB2 H 2.658 0.000 2 224 . 46 ASN HB3 H 2.802 0.000 2 225 . 47 PRO HA H 4.434 0.000 1 226 . 47 PRO HB2 H 1.997 0.000 1 227 . 47 PRO HB3 H 2.274 0.001 1 228 . 47 PRO HG2 H 2.013 0.000 1 229 . 47 PRO HG3 H 2.013 0.000 1 230 . 47 PRO HD2 H 3.747 0.002 1 231 . 47 PRO HD3 H 3.747 0.002 1 232 . 48 THR HA H 4.259 0.000 1 233 . 48 THR HB H 4.288 0.000 1 234 . 48 THR HG2 H 1.220 0.000 1 stop_ save_