data_50203 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments of the cGMP-Binding Domain D of the Plasmodium falciparum PKG (cGMP-bound) ; _BMRB_accession_number 50203 _BMRB_flat_file_name bmr50203.str _Entry_type original _Submission_date 2020-02-24 _Accession_date 2020-02-24 _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 Byun 'Jung Ah' . . 2 Van Katherine . . 3 Akimoto Madoka . . 4 Melacini Giuseppe . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 114 "13C chemical shifts" 219 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-25 update BMRB 'update entry citation' 2020-04-21 original author 'original release' stop_ _Original_release_date 2020-02-25 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Mechanism of allosteric inhibition in the Plasmodium falciparum cGMP-dependent protein kinase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32317283 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Byun 'Jung Ah' . . 2 Van Katherine . . 3 Huang Jinfeng . . 4 Henning Philipp . . 5 Franz Eugen . . 6 Akimoto Madoka . . 7 Herberg Friedrich W. . 8 Kim Choel . . 9 Melacini Giuseppe . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 295 _Journal_issue 25 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8480 _Page_last 8491 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'cGMP-bound CBD-D of Plasmodium falciparum PKG' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PfPKG CBD-D' $entity_1 cGMP $entity_PCG 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 142 _Mol_residue_sequence ; DASIDYNNKKSIIKKMYIFR YLTDKQCNLLIEAFRTTRYE EGDYIIQEGEVGSRFYIIKN GEVEIVKNKKRLRTLGKNDY FGERALLYDEPRTASVISKV NNVECWFVDKSVFLQIIQGP MLAHLEERIKMQDTKVEMDE LE ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ALA 3 SER 4 ILE 5 ASP 6 TYR 7 ASN 8 ASN 9 LYS 10 LYS 11 SER 12 ILE 13 ILE 14 LYS 15 LYS 16 MET 17 TYR 18 ILE 19 PHE 20 ARG 21 TYR 22 LEU 23 THR 24 ASP 25 LYS 26 GLN 27 CYS 28 ASN 29 LEU 30 LEU 31 ILE 32 GLU 33 ALA 34 PHE 35 ARG 36 THR 37 THR 38 ARG 39 TYR 40 GLU 41 GLU 42 GLY 43 ASP 44 TYR 45 ILE 46 ILE 47 GLN 48 GLU 49 GLY 50 GLU 51 VAL 52 GLY 53 SER 54 ARG 55 PHE 56 TYR 57 ILE 58 ILE 59 LYS 60 ASN 61 GLY 62 GLU 63 VAL 64 GLU 65 ILE 66 VAL 67 LYS 68 ASN 69 LYS 70 LYS 71 ARG 72 LEU 73 ARG 74 THR 75 LEU 76 GLY 77 LYS 78 ASN 79 ASP 80 TYR 81 PHE 82 GLY 83 GLU 84 ARG 85 ALA 86 LEU 87 LEU 88 TYR 89 ASP 90 GLU 91 PRO 92 ARG 93 THR 94 ALA 95 SER 96 VAL 97 ILE 98 SER 99 LYS 100 VAL 101 ASN 102 ASN 103 VAL 104 GLU 105 CYS 106 TRP 107 PHE 108 VAL 109 ASP 110 LYS 111 SER 112 VAL 113 PHE 114 LEU 115 GLN 116 ILE 117 ILE 118 GLN 119 GLY 120 PRO 121 MET 122 LEU 123 ALA 124 HIS 125 LEU 126 GLU 127 GLU 128 ARG 129 ILE 130 LYS 131 MET 132 GLN 133 ASP 134 THR 135 LYS 136 VAL 137 GLU 138 MET 139 ASP 140 GLU 141 LEU 142 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_PCG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CYCLIC GUANOSINE MONOPHOSPHATE' _BMRB_code PCG _PDB_code PCG _Molecular_mass 345.205 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HO1A HO1A H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 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 PA O1A ? ? DOUB PA O2A ? ? SING PA O5' ? ? SING PA O3' ? ? SING O1A HO1A ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'plasdmodium falciparum' 5833 Eukaryota . Plasdmodium falciparum stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pQTEV 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_1 350 mM '[U-100% 13C; U-100% 15N]' cGMP 2 mM 'natural abundance' TRIS 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'magnesium chloride' 10 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRFAM-SPARKY _Version . loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_1D_1H_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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 7 . pH temperature 306 . 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 15N-Acetyl-Glycine H 1 protons ppm 7.917 internal direct . . . 1 15N-Acetyl-Glycine N 15 nitrogen ppm 121.088 internal direct . . . 1 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_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D HN(CO)CA' '3D HNCA' '3D CBCA(CO)NH' 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 'PfPKG CBD-D' _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 2 2 ALA H H 8.334 0.02 1 2 2 2 ALA CA C 53.2 0.15 1 3 2 2 ALA CB C 19.2 0.15 1 4 2 2 ALA N N 124.8 0.15 1 5 3 3 SER H H 8.255 0.02 1 6 3 3 SER CA C 59.4 0.15 1 7 3 3 SER CB C 63.6 0.15 1 8 3 3 SER N N 115.11 0.15 1 9 11 11 SER H H 7.843 0.02 1 10 11 11 SER CA C 61.5 0.15 1 11 11 11 SER CB C 63 0.15 1 12 11 11 SER N N 112.47 0.15 1 13 12 12 ILE H H 7.444 0.02 1 14 12 12 ILE CA C 63.9 0.15 1 15 12 12 ILE CB C 37.8 0.15 1 16 12 12 ILE N N 120.85 0.15 1 17 13 13 ILE H H 7.737 0.02 1 18 13 13 ILE CA C 64.5 0.15 1 19 13 13 ILE CB C 37.8 0.15 1 20 13 13 ILE N N 119.65 0.15 1 21 14 14 LYS H H 7.833 0.02 1 22 14 14 LYS CA C 57.6 0.15 1 23 14 14 LYS CB C 31.7 0.15 1 24 14 14 LYS N N 115.37 0.15 1 25 15 15 LYS H H 7.369 0.02 1 26 15 15 LYS CA C 56.6 0.15 1 27 15 15 LYS CB C 33.3 0.15 1 28 15 15 LYS N N 116.94 0.15 1 29 20 20 ARG H H 7.435 0.02 1 30 20 20 ARG CA C 58.3 0.15 1 31 20 20 ARG CB C 29.6 0.15 1 32 20 20 ARG N N 119.29 0.15 1 33 21 21 TYR H H 7.803 0.02 1 34 21 21 TYR CA C 57.1 0.15 1 35 21 21 TYR CB C 38.1 0.15 1 36 21 21 TYR N N 115.67 0.15 1 37 22 22 LEU H H 7.201 0.02 1 38 22 22 LEU CA C 55.4 0.15 1 39 22 22 LEU CB C 42.8 0.15 1 40 22 22 LEU N N 119.62 0.15 1 41 26 26 GLN H H 7.612 0.02 1 42 26 26 GLN CA C 58.7 0.15 1 43 26 26 GLN CB C 29.5 0.15 1 44 26 26 GLN N N 118.74 0.15 1 45 27 27 CYS H H 8.703 0.02 1 46 27 27 CYS CA C 63.5 0.15 1 47 27 27 CYS CB C 26.4 0.15 1 48 27 27 CYS N N 118.07 0.15 1 49 28 28 ASN H H 8.003 0.02 1 50 28 28 ASN CA C 56.5 0.15 1 51 28 28 ASN CB C 38.1 0.15 1 52 28 28 ASN N N 117.03 0.15 1 53 29 29 LEU H H 7.51 0.02 1 54 29 29 LEU CA C 57.93 0.15 1 55 29 29 LEU CB C 42.09 0.15 1 56 29 29 LEU N N 120.4 0.15 1 57 30 30 LEU H H 7.579 0.02 1 58 30 30 LEU CA C 57.9 0.15 1 59 30 30 LEU CB C 42.11 0.15 1 60 30 30 LEU N N 118.76 0.15 1 61 31 31 ILE H H 8.023 0.02 1 62 31 31 ILE CA C 65.3 0.15 1 63 31 31 ILE CB C 37.8 0.15 1 64 31 31 ILE N N 115.77 0.15 1 65 32 32 GLU H H 7.572 0.02 1 66 32 32 GLU CA C 58.4 0.15 1 67 32 32 GLU CB C 29.6 0.15 1 68 32 32 GLU N N 117.01 0.15 1 69 33 33 ALA H H 7.595 0.02 1 70 33 33 ALA CA C 52.8 0.15 1 71 33 33 ALA CB C 21.2 0.15 1 72 33 33 ALA N N 120.09 0.15 1 73 34 34 PHE H H 7.566 0.02 1 74 34 34 PHE CA C 58.1 0.15 1 75 34 34 PHE CB C 39.4 0.15 1 76 34 34 PHE N N 118.46 0.15 1 77 35 35 ARG H H 8.114 0.02 1 78 35 35 ARG CA C 53.8 0.15 1 79 35 35 ARG CB C 33.4 0.15 1 80 35 35 ARG N N 122.75 0.15 1 81 36 36 THR H H 8.282 0.02 1 82 36 36 THR CA C 61.3 0.15 1 83 36 36 THR CB C 70.7 0.15 1 84 36 36 THR N N 113.82 0.15 1 85 37 37 THR H H 9.005 0.02 1 86 37 37 THR CA C 61 0.15 1 87 37 37 THR CB C 71.2 0.15 1 88 37 37 THR N N 119.38 0.15 1 89 38 38 ARG H H 7.579 0.02 1 90 38 38 ARG CA C 54.4 0.15 1 91 38 38 ARG CB C 33.7 0.15 1 92 38 38 ARG N N 123.263 0.15 1 93 39 39 TYR H H 8.841 0.02 1 94 39 39 TYR CA C 57.7 0.15 1 95 39 39 TYR CB C 43.3 0.15 1 96 39 39 TYR N N 120.36 0.15 1 97 40 40 GLU H H 8.952 0.02 1 98 40 40 GLU CA C 53.7 0.15 1 99 40 40 GLU CB C 31.2 0.15 1 100 40 40 GLU N N 119.66 0.15 1 101 41 41 GLU H H 8.385 0.02 1 102 41 41 GLU CA C 59 0.15 1 103 41 41 GLU CB C 29.6 0.15 1 104 41 41 GLU N N 121.86 0.15 1 105 42 42 GLY H H 8.484 0.02 1 106 42 42 GLY CA C 45 0.15 1 107 42 42 GLY N N 114.85 0.15 1 108 43 43 ASP H H 7.733 0.02 1 109 43 43 ASP CA C 55.1 0.15 1 110 43 43 ASP CB C 41.5 0.15 1 111 43 43 ASP N N 120.58 0.15 1 112 44 44 TYR H H 9.025 0.02 1 113 44 44 TYR CA C 59 0.15 1 114 44 44 TYR CB C 37.7 0.15 1 115 44 44 TYR N N 122 0.15 1 116 45 45 ILE H H 8.616 0.02 1 117 45 45 ILE CA C 63.8 0.15 1 118 45 45 ILE N N 127.72 0.15 1 119 46 46 ILE H H 7.552 0.02 1 120 46 46 ILE CA C 60.3 0.15 1 121 46 46 ILE CB C 43.9 0.15 1 122 46 46 ILE N N 116.41 0.15 1 123 47 47 GLN H H 8.644 0.02 1 124 47 47 GLN CA C 53.9 0.15 1 125 47 47 GLN CB C 31.1 0.15 1 126 47 47 GLN N N 126.71 0.15 1 127 48 48 GLU H H 8.451 0.02 1 128 48 48 GLU CA C 57.9 0.15 1 129 48 48 GLU CB C 29.7 0.15 1 130 48 48 GLU N N 125.84 0.15 1 131 49 49 GLY H H 8.882 0.02 1 132 49 49 GLY CA C 45.2 0.15 1 133 49 49 GLY N N 112.46 0.15 1 134 50 50 GLU H H 7.509 0.02 1 135 50 50 GLU CA C 55.3 0.15 1 136 50 50 GLU CB C 31.1 0.15 1 137 50 50 GLU N N 119.82 0.15 1 138 51 51 VAL H H 8.41 0.02 1 139 51 51 VAL CA C 63.2 0.15 1 140 51 51 VAL CB C 32 0.15 1 141 51 51 VAL N N 120.11 0.15 1 142 52 52 GLY H H 9.424 0.02 1 143 52 52 GLY CA C 45.4 0.15 1 144 52 52 GLY N N 114.06 0.15 1 145 55 55 PHE H H 8.603 0.02 1 146 55 55 PHE CA C 56.1 0.15 1 147 55 55 PHE CB C 42 0.15 1 148 55 55 PHE N N 123.59 0.15 1 149 56 56 TYR H H 7.673 0.02 1 150 56 56 TYR CA C 57.2 0.15 1 151 56 56 TYR CB C 42.4 0.15 1 152 56 56 TYR N N 122.85 0.15 1 153 57 57 ILE H H 8.908 0.02 1 154 57 57 ILE CA C 59.7 0.15 1 155 57 57 ILE CB C 42.5 0.15 1 156 57 57 ILE N N 115.39 0.15 1 157 58 58 ILE H H 8.708 0.02 1 158 58 58 ILE CA C 63.1 0.15 1 159 58 58 ILE CB C 37.7 0.15 1 160 58 58 ILE N N 125.69 0.15 1 161 59 59 LYS H H 8.719 0.02 1 162 59 59 LYS CA C 60 0.15 1 163 59 59 LYS N N 131.4 0.15 1 164 60 60 ASN H H 8.009 0.02 1 165 60 60 ASN CA C 53.9 0.15 1 166 60 60 ASN CB C 43.7 0.15 1 167 60 60 ASN N N 115.19 0.15 1 168 61 61 GLY H H 8.473 0.02 1 169 61 61 GLY CA C 44.1 0.15 1 170 61 61 GLY N N 110.7 0.15 1 171 63 63 VAL H H 8.655 0.02 1 172 63 63 VAL CA C 57.8 0.15 1 173 63 63 VAL CB C 34.1 0.15 1 174 63 63 VAL N N 111.47 0.15 1 175 64 64 GLU H H 9.132 0.02 1 176 64 64 GLU CA C 54.3 0.15 1 177 64 64 GLU CB C 33.3 0.15 1 178 64 64 GLU N N 120.38 0.15 1 179 65 65 ILE H H 8.377 0.02 1 180 65 65 ILE CA C 57.3 0.15 1 181 65 65 ILE CB C 35.6 0.15 1 182 65 65 ILE N N 123.27 0.15 1 183 66 66 VAL H H 8.748 0.02 1 184 66 66 VAL CA C 60.5 0.15 1 185 66 66 VAL CB C 35.7 0.15 1 186 66 66 VAL N N 128.54 0.15 1 187 67 67 LYS H H 8.833 0.02 1 188 67 67 LYS CA C 55.2 0.15 1 189 67 67 LYS CB C 37.3 0.15 1 190 67 67 LYS N N 127.78 0.15 1 191 70 70 LYS H H 7.873 0.02 1 192 70 70 LYS CA C 54.8 0.15 1 193 70 70 LYS CB C 34.4 0.15 1 194 70 70 LYS N N 122 0.15 1 195 71 71 ARG H H 8.613 0.02 1 196 71 71 ARG CA C 56.7 0.15 1 197 71 71 ARG CB C 30 0.15 1 198 71 71 ARG N N 125.31 0.15 1 199 72 72 LEU H H 9.31 0.02 1 200 72 72 LEU CA C 56.16 0.15 1 201 72 72 LEU CB C 43.38 0.15 1 202 72 72 LEU N N 126.58 0.15 1 203 73 73 ARG H H 7.218 0.02 1 204 73 73 ARG CA C 55.4 0.15 1 205 73 73 ARG CB C 31.9 0.15 1 206 73 73 ARG N N 111.2 0.15 1 207 74 74 THR H H 8.339 0.02 1 208 74 74 THR CA C 61.2 0.15 1 209 74 74 THR CB C 70.9 0.15 1 210 74 74 THR N N 116.03 0.15 1 211 75 75 LEU H H 8.676 0.02 1 212 75 75 LEU CA C 53.2 0.15 1 213 75 75 LEU CB C 45.2 0.15 1 214 75 75 LEU N N 123.67 0.15 1 215 76 76 GLY H H 9.161 0.02 1 216 76 76 GLY CA C 43.9 0.15 1 217 76 76 GLY N N 109.29 0.15 1 218 77 77 LYS H H 7.996 0.02 1 219 77 77 LYS CA C 58.6 0.15 1 220 77 77 LYS CB C 32.8 0.15 1 221 77 77 LYS N N 118.45 0.15 1 222 78 78 ASN H H 8.919 0.02 1 223 78 78 ASN CA C 55.7 0.15 1 224 78 78 ASN CB C 37.2 0.15 1 225 78 78 ASN N N 116.63 0.15 1 226 79 79 ASP H H 8.312 0.02 1 227 79 79 ASP CA C 53.7 0.15 1 228 79 79 ASP CB C 43.6 0.15 1 229 79 79 ASP N N 119.04 0.15 1 230 80 80 TYR H H 8.068 0.02 1 231 80 80 TYR CA C 54.7 0.15 1 232 80 80 TYR CB C 43.2 0.15 1 233 80 80 TYR N N 114.55 0.15 1 234 81 81 PHE H H 8.555 0.02 1 235 81 81 PHE CA C 56.9 0.15 1 236 81 81 PHE CB C 40.7 0.15 1 237 81 81 PHE N N 110.57 0.15 1 238 82 82 GLY H H 9.464 0.02 1 239 82 82 GLY CA C 45 0.15 1 240 82 82 GLY N N 105.31 0.15 1 241 85 85 ALA H H 8.703 0.02 1 242 85 85 ALA CA C 55.43 0.15 1 243 85 85 ALA CB C 20.51 0.15 1 244 85 85 ALA N N 118.067 0.15 1 245 86 86 LEU H H 6.454 0.02 1 246 86 86 LEU CA C 56.5 0.15 1 247 86 86 LEU CB C 41.9 0.15 1 248 86 86 LEU N N 113.16 0.15 1 249 87 87 LEU H H 7.868 0.02 1 250 87 87 LEU CA C 56.87 0.15 1 251 87 87 LEU CB C 42.27 0.15 1 252 87 87 LEU N N 116.75 0.15 1 253 88 88 TYR H H 7.372 0.02 1 254 88 88 TYR CA C 56.1 0.15 1 255 88 88 TYR CB C 38.1 0.15 1 256 88 88 TYR N N 113.11 0.15 1 257 92 92 ARG H H 9.144 0.02 1 258 92 92 ARG CA C 56.1 0.15 1 259 92 92 ARG CB C 33.36 0.15 1 260 92 92 ARG N N 115.93 0.15 1 261 93 93 THR H H 9.528 0.02 1 262 93 93 THR CA C 63.56 0.15 1 263 93 93 THR CB C 70.9 0.15 1 264 93 93 THR N N 117.16 0.15 1 265 94 94 ALA H H 7.681 0.02 1 266 94 94 ALA CA C 51.4 0.15 1 267 94 94 ALA CB C 20.9 0.15 1 268 94 94 ALA N N 118.75 0.15 1 269 95 95 SER H H 9.2 0.02 1 270 95 95 SER CA C 57.8 0.15 1 271 95 95 SER CB C 64.5 0.15 1 272 95 95 SER N N 113.8 0.15 1 273 96 96 VAL H H 8.771 0.02 1 274 96 96 VAL CA C 61.3 0.15 1 275 96 96 VAL CB C 33 0.15 1 276 96 96 VAL N N 122.09 0.15 1 277 97 97 ILE H H 8.882 0.02 1 278 97 97 ILE CA C 59.49 0.1 1 279 97 97 ILE CB C 41.72 0.3 1 280 97 97 ILE N N 127.93 0.15 1 281 98 98 SER H H 8.841 0.02 1 282 98 98 SER CA C 59.4 0.15 1 283 98 98 SER CB C 63.2 0.15 1 284 98 98 SER N N 120.36 0.15 1 285 99 99 LYS H H 8.482 0.02 1 286 99 99 LYS CA C 57.2 0.15 1 287 99 99 LYS CB C 34.8 0.15 1 288 99 99 LYS N N 129.79 0.15 1 289 100 100 VAL H H 7.188 0.02 1 290 100 100 VAL CA C 58.2 0.15 1 291 100 100 VAL CB C 36.4 0.15 1 292 100 100 VAL N N 107.83 0.15 1 293 101 101 ASN H H 8.273 0.02 1 294 101 101 ASN CA C 53.4 0.15 1 295 101 101 ASN CB C 39 0.15 1 296 101 101 ASN N N 115.75 0.15 1 297 102 102 ASN H H 8.738 0.02 1 298 102 102 ASN CA C 54.2 0.15 1 299 102 102 ASN CB C 37.2 0.15 1 300 102 102 ASN N N 115.49 0.15 1 301 103 103 VAL H H 7.845 0.02 1 302 103 103 VAL CA C 63.6 0.15 1 303 103 103 VAL CB C 32.5 0.15 1 304 103 103 VAL N N 120.66 0.15 1 305 104 104 GLU H H 8.547 0.02 1 306 104 104 GLU CA C 54.6 0.15 1 307 104 104 GLU CB C 34.1 0.15 1 308 104 104 GLU N N 126.94 0.15 1 309 105 105 CYS H H 9.101 0.02 1 310 105 105 CYS CA C 57.5 0.15 1 311 105 105 CYS CB C 32.4 0.15 1 312 105 105 CYS N N 120.85 0.15 1 313 106 106 TRP H H 9.225 0.02 1 314 106 106 TRP CA C 55.1 0.15 1 315 106 106 TRP CB C 31.4 0.15 1 316 106 106 TRP N N 122.79 0.15 1 317 107 107 PHE H H 9.121 0.02 1 318 107 107 PHE CA C 55.4 0.15 1 319 107 107 PHE CB C 43.3 0.15 1 320 107 107 PHE N N 117.31 0.15 1 321 108 108 VAL H H 8.61 0.02 1 322 108 108 VAL CA C 59 0.15 1 323 108 108 VAL CB C 35.9 0.15 1 324 108 108 VAL N N 111.29 0.15 1 325 109 109 ASP H H 8.8 0.02 1 326 109 109 ASP CA C 54.5 0.15 1 327 109 109 ASP CB C 43.6 0.15 1 328 109 109 ASP N N 122.32 0.15 1 329 110 110 LYS H H 8.067 0.02 1 330 110 110 LYS CA C 60.4 0.15 1 331 110 110 LYS CB C 33.9 0.15 1 332 110 110 LYS N N 122.12 0.15 1 333 111 111 SER H H 8.646 0.02 1 334 111 111 SER CA C 61.6 0.15 1 335 111 111 SER CB C 62.2 0.15 1 336 111 111 SER N N 113.06 0.15 1 337 112 112 VAL H H 7.271 0.02 1 338 112 112 VAL CA C 65.7 0.15 1 339 112 112 VAL CB C 32.2 0.15 1 340 112 112 VAL N N 122.8 0.15 1 341 113 113 PHE H H 8.033 0.02 1 342 113 113 PHE CA C 61.7 0.15 1 343 113 113 PHE CB C 39.8 0.15 1 344 113 113 PHE N N 120.46 0.15 1 345 114 114 LEU H H 8.463 0.02 1 346 114 114 LEU CA C 57 0.15 1 347 114 114 LEU CB C 41.3 0.15 1 348 114 114 LEU N N 113.48 0.15 1 349 115 115 GLN H H 7.256 0.02 1 350 115 115 GLN CA C 58.1 0.15 1 351 115 115 GLN CB C 29.9 0.15 1 352 115 115 GLN N N 115.03 0.15 1 353 116 116 ILE H H 7.419 0.02 1 354 116 116 ILE CA C 63.02 0.15 1 355 116 116 ILE CB C 37.6 0.15 1 356 116 116 ILE N N 112.37 0.15 1 357 117 117 ILE H H 6.757 0.02 1 358 117 117 ILE CA C 61.4 0.15 1 359 117 117 ILE CB C 37.5 0.15 1 360 117 117 ILE N N 112.37 0.15 1 361 118 118 GLN H H 6.668 0.02 1 362 118 118 GLN CA C 55.5 0.15 1 363 118 118 GLN CB C 28.3 0.15 1 364 118 118 GLN N N 118.89 0.15 1 365 119 119 GLY H H 8.37 0.02 1 366 119 119 GLY CA C 44.9 0.15 1 367 119 119 GLY N N 112.91 0.15 1 368 121 121 MET H H 8.434 0.02 1 369 121 121 MET CA C 59.2 0.15 1 370 121 121 MET CB C 32.6 0.15 1 371 121 121 MET N N 117.42 0.15 1 372 122 122 LEU H H 7.482 0.02 1 373 122 122 LEU CA C 59.2 0.15 1 374 122 122 LEU CB C 41 0.15 1 375 122 122 LEU N N 119.45 0.15 1 376 123 123 ALA H H 7.558 0.02 1 377 123 123 ALA CA C 54.9 0.15 1 378 123 123 ALA CB C 17.8 0.15 1 379 123 123 ALA N N 119.34 0.15 1 380 124 124 HIS H H 7.573 0.02 1 381 124 124 HIS CA C 59.5 0.15 1 382 124 124 HIS CB C 30 0.15 1 383 124 124 HIS N N 117.59 0.15 1 384 125 125 LEU H H 8.461 0.02 1 385 125 125 LEU CA C 57.8 0.15 1 386 125 125 LEU CB C 41.9 0.15 1 387 125 125 LEU N N 119.47 0.15 1 388 126 126 GLU H H 8.624 0.02 1 389 126 126 GLU CA C 60.6 0.15 1 390 126 126 GLU CB C 29.445 0.15 1 391 126 126 GLU N N 118.46 0.15 1 392 127 127 GLU H H 8.199 0.02 1 393 127 127 GLU CA C 59.48 0.15 1 394 127 127 GLU CB C 29.39 0.15 1 395 127 127 GLU N N 121.52 0.15 1 396 128 128 ARG H H 7.61 0.02 1 397 128 128 ARG CA C 59.1 0.15 1 398 128 128 ARG CB C 29.37 0.15 1 399 128 128 ARG N N 119.53 0.15 1 400 129 129 ILE H H 7.62 0.02 1 401 129 129 ILE CA C 65.55 0.15 1 402 129 129 ILE CB C 38.4 0.15 1 403 129 129 ILE N N 121.16 0.15 1 404 130 130 LYS H H 7.821 0.02 1 405 130 130 LYS CA C 59.59 0.15 1 406 130 130 LYS CB C 31.864 0.15 1 407 130 130 LYS N N 118.36 0.15 1 408 131 131 MET H H 7.952 0.02 1 409 131 131 MET CA C 58.53 0.15 1 410 131 131 MET CB C 32.35 0.15 1 411 131 131 MET N N 119.06 0.15 1 412 132 132 GLN H H 8.316 0.02 1 413 132 132 GLN CA C 58.54 0.15 1 414 132 132 GLN CB C 27.66 0.15 1 415 132 132 GLN N N 120.09 0.15 1 416 133 133 ASP H H 8.211 0.02 1 417 133 133 ASP CA C 55.9 0.15 1 418 133 133 ASP CB C 40.121 0.15 1 419 133 133 ASP N N 118.48 0.15 1 420 134 134 THR H H 7.696 0.02 1 421 134 134 THR CA C 63.62 0.15 1 422 134 134 THR CB C 69.99 0.15 1 423 134 134 THR N N 113.36 0.15 1 424 135 135 LYS H H 7.977 0.02 1 425 135 135 LYS CA C 56.6 0.15 1 426 135 135 LYS CB C 32.6 0.15 1 427 135 135 LYS N N 123.735 0.15 1 428 136 136 VAL H H 8.107 0.02 1 429 136 136 VAL CA C 62.73 0.15 1 430 136 136 VAL CB C 32.88 0.15 1 431 136 136 VAL N N 121.62 0.15 1 432 139 139 ASP H H 8.328 0.02 1 433 139 139 ASP CA C 54.7 0.15 1 434 139 139 ASP CB C 41.3 0.15 1 435 139 139 ASP N N 121.5 0.15 1 436 140 140 GLU H H 8.276 0.02 1 437 140 140 GLU CA C 56.4 0.15 1 438 140 140 GLU CB C 30.4 0.15 1 439 140 140 GLU N N 120.7 0.15 1 440 141 141 LEU H H 8.174 0.02 1 441 141 141 LEU CA C 55.2 0.15 1 442 141 141 LEU CB C 42.5 0.15 1 443 141 141 LEU N N 123.22 0.15 1 444 142 142 GLU H H 7.838 0.02 1 445 142 142 GLU CA C 58.007 0.15 1 446 142 142 GLU CB C 31.238 0.15 1 447 142 142 GLU N N 126.34 0.15 1 stop_ save_