data_30270 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Peptide 38136 modified from fragment 21-37 of Plasmodium falciparum Cell-Traversal Protein for Ookinetes and Sporozoites (CelTOS) ; _BMRB_accession_number 30270 _BMRB_flat_file_name bmr30270.str _Entry_type original _Submission_date 2017-03-09 _Accession_date 2017-03-09 _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 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" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-07-30 original BMRB . stop_ _Original_release_date 2017-04-17 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Peptide 38136 modified from fragment 21-37 of Plasmodium falciparum Cell-Traversal Protein for Ookinetes and Sporozoites (CelTOS) ; _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 'Peptide 38136:ASN-VAL-HIS-THR-PHE-ARG-GLY-ILE-ASN-GLY-HIS-ASN-SER-SER-SER-SER-LEU' _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 1829.950 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; NVHTFRGINGHNSSSSL ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 VAL 3 HIS 4 THR 5 PHE 6 ARG 7 GLY 8 ILE 9 ASN 10 GLY 11 HIS 12 ASN 13 SER 14 SER 15 SER 16 SER 17 LEU 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 '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 $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 38136, 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 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 . atm 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 . atm 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 . atm 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 . atm 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 ASN H H 8.410 0.02 1 2 1 1 ASN HA H 4.600 0.02 1 3 1 1 ASN HB2 H 2.640 0.02 2 4 1 1 ASN HB3 H 2.550 0.02 2 5 1 1 ASN HD21 H 7.880 0.02 1 6 1 1 ASN HD22 H 7.105 0.02 1 7 2 2 VAL H H 7.880 0.02 1 8 2 2 VAL HA H 3.790 0.02 1 9 2 2 VAL HB H 1.910 0.02 1 10 2 2 VAL HG1 H 0.750 0.02 1 11 3 3 HIS H H 8.330 0.02 1 12 3 3 HIS HA H 4.520 0.02 1 13 3 3 HIS HB2 H 3.018 0.02 1 14 3 3 HIS HB3 H 3.114 0.02 1 15 3 3 HIS HD2 H 7.103 0.02 1 16 4 4 THR H H 7.745 0.02 1 17 4 4 THR HA H 4.140 0.02 1 18 4 4 THR HB H 3.991 0.02 1 19 4 4 THR HG2 H 1.303 0.02 1 20 5 5 PHE H H 7.995 0.02 1 21 5 5 PHE HA H 4.417 0.02 1 22 5 5 PHE HB2 H 2.902 0.02 1 23 5 5 PHE HB3 H 2.980 0.02 1 24 5 5 PHE HD1 H 7.402 0.02 3 25 5 5 PHE HD2 H 7.134 0.02 3 26 5 5 PHE HE1 H 7.074 0.02 3 27 5 5 PHE HE2 H 7.074 0.02 3 28 6 6 ARG H H 8.059 0.02 1 29 6 6 ARG HA H 4.095 0.02 1 30 6 6 ARG HB2 H 1.677 0.02 2 31 6 6 ARG HB3 H 1.677 0.02 2 32 6 6 ARG HG2 H 1.535 0.02 2 33 6 6 ARG HG3 H 1.535 0.02 2 34 6 6 ARG HD2 H 2.990 0.02 2 35 6 6 ARG HD3 H 2.990 0.02 2 36 6 6 ARG HH11 H 7.086 0.02 2 37 6 6 ARG HH12 H 7.086 0.02 2 38 7 7 GLY H H 7.404 0.02 1 39 7 7 GLY HA2 H 3.701 0.02 2 40 7 7 GLY HA3 H 3.701 0.02 2 41 8 8 ILE H H 7.746 0.02 1 42 8 8 ILE HA H 3.980 0.02 1 43 8 8 ILE HB H 1.701 0.02 1 44 8 8 ILE HG12 H 0.988 0.02 1 45 8 8 ILE HG13 H 1.316 0.02 1 46 8 8 ILE HD1 H 0.732 0.02 1 47 9 9 ASN H H 8.241 0.02 1 48 9 9 ASN HA H 4.532 0.02 1 49 9 9 ASN HB2 H 2.670 0.02 2 50 9 9 ASN HB3 H 2.593 0.02 2 51 9 9 ASN HD21 H 7.756 0.02 1 52 9 9 ASN HD22 H 7.102 0.02 1 53 10 10 GLY H H 8.103 0.02 1 54 10 10 GLY HA2 H 3.723 0.02 1 55 10 10 GLY HA3 H 3.723 0.02 1 56 11 11 HIS H H 7.997 0.02 1 57 11 11 HIS HA H 4.416 0.02 1 58 11 11 HIS HB2 H 2.880 0.02 1 59 11 11 HIS HB3 H 2.946 0.02 1 60 11 11 HIS HD2 H 7.135 0.02 1 61 11 11 HIS HE1 H 7.401 0.02 1 62 12 12 ASN H H 8.279 0.02 1 63 12 12 ASN HA H 4.609 0.02 1 64 12 12 ASN HB2 H 2.600 0.02 2 65 12 12 ASN HB3 H 2.700 0.02 2 66 12 12 ASN HD21 H 7.099 0.02 1 67 13 13 SER H H 8.239 0.02 1 68 13 13 SER HA H 4.320 0.02 1 69 13 13 SER HB2 H 3.723 0.02 1 70 13 13 SER HB3 H 3.806 0.02 1 71 14 14 SER H H 8.186 0.02 1 72 14 14 SER HA H 4.330 0.02 1 73 14 14 SER HB2 H 3.716 0.02 1 74 14 14 SER HB3 H 3.781 0.02 1 75 15 15 SER H H 8.083 0.02 1 76 15 15 SER HA H 4.301 0.02 1 77 15 15 SER HB2 H 3.697 0.02 1 78 15 15 SER HB3 H 3.787 0.02 1 79 16 16 SER H H 8.068 0.02 1 80 16 16 SER HA H 4.294 0.02 1 81 16 16 SER HB2 H 3.716 0.02 1 82 16 16 SER HB3 H 3.806 0.02 1 83 17 17 LEU H H 7.841 0.02 1 84 17 17 LEU HA H 4.147 0.02 1 85 17 17 LEU HB2 H 1.508 0.02 2 86 17 17 LEU HB3 H 1.508 0.02 2 87 17 17 LEU HG H 1.508 0.02 1 88 17 17 LEU HD2 H 0.710 0.02 2 stop_ save_