data_25957 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of D19S variant of the Penicillium Antifungal Protein (PAF) ; _BMRB_accession_number 25957 _BMRB_flat_file_name bmr25957.str _Entry_type original _Submission_date 2016-01-18 _Accession_date 2016-01-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; This variant of Penicillium Antifungal Protein (PAF) is produced by a aspartic acid to serine mutation of residue 19. By this single residue exchange the antifungal function of the protein has been dramatically modified. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fizil Adam . . 2 Batta Gyula . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 252 "13C chemical shifts" 112 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-01-12 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19657 'Chemical shift list of 15N-13C labelled PAF with the native sequence' stop_ _Original_release_date 2016-01-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; D19S Mutation of the Cationic, Cysteine-Rich Protein PAF: Novel Insights into Its Structural Dynamics, Thermal Unfolding and Antifungal Function ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28072824 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sonderegger Christoph . . 2 Fizil Adam . . 3 Burtscher Laura . . 4 Komaromi Istvan . . 5 Czajlik Andras . . 6 Munoz Alberto . . 7 Hegedus Nikoletta . . 8 Read Nick . . 9 Batta Gyula . . 10 Marx Florentine . . stop_ _Journal_abbreviation 'Plos One' _Journal_volume 12 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0169920 _Page_last e0169920 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'D19S variant of the Penicillium Antifungal Protein (PAF)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PAFD19S $PAFD19S 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_PAFD19S _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PAFD19S _Molecular_mass 6235.121 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 55 _Mol_residue_sequence ; AKYTGKCTKSKNECKYKNSA GKDTFIKCPKFDNKKCTKDN NKCTVDTYNNAVDCD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 LYS 3 3 TYR 4 4 THR 5 5 GLY 6 6 LYS 7 7 CYS 8 8 THR 9 9 LYS 10 10 SER 11 11 LYS 12 12 ASN 13 13 GLU 14 14 CYS 15 15 LYS 16 16 TYR 17 17 LYS 18 18 ASN 19 19 SER 20 20 ALA 21 21 GLY 22 22 LYS 23 23 ASP 24 24 THR 25 25 PHE 26 26 ILE 27 27 LYS 28 28 CYS 29 29 PRO 30 30 LYS 31 31 PHE 32 32 ASP 33 33 ASN 34 34 LYS 35 35 LYS 36 36 CYS 37 37 THR 38 38 LYS 39 39 ASP 40 40 ASN 41 41 ASN 42 42 LYS 43 43 CYS 44 44 THR 45 45 VAL 46 46 ASP 47 47 THR 48 48 TYR 49 49 ASN 50 50 ASN 51 51 ALA 52 52 VAL 53 53 ASP 54 54 CYS 55 55 ASP 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 $PAFD19S ascomycetes 5076 Eukaryota Fungi Penicillium chrisogenum 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 $PAFD19S 'recombinant technology' . Penicillium chrisogenum . pSK275 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 $PAFD19S 1.7 mM '[U-100% 15N]' D2O 5 v/v [U-2H] H2O 95 v/v 'natural abundance' 'sodium chloride' 40 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'potassium phosphate' 0.04 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.9 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ATNOS-CANDID _Saveframe_category software _Name ATNOS-CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 'Talos +' loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_9 _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 'ionic strength' 0.02 . M pH 5.8 . pH pressure 1 . atm temperature 298 . K 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D HNHA' 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 PAFD19S _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 LYS H H 8.204 0.020 1 2 2 2 LYS HA H 4.693 0.020 1 3 2 2 LYS HB2 H 1.462 0.020 1 4 2 2 LYS HB3 H 1.462 0.020 1 5 2 2 LYS HG2 H 1.225 0.020 1 6 2 2 LYS HG3 H 1.225 0.020 1 7 2 2 LYS HZ H 5.238 0.020 1 8 2 2 LYS CG C 25.275 0.3 1 9 2 2 LYS N N 119.884 0.3 1 10 3 3 TYR H H 8.958 0.020 1 11 3 3 TYR HA H 4.84 0.020 1 12 3 3 TYR HB2 H 2.867 0.020 2 13 3 3 TYR HB3 H 1.897 0.020 2 14 3 3 TYR CA C 56.414 0.3 1 15 3 3 TYR CB C 42.293 0.3 1 16 3 3 TYR N N 122.994 0.3 1 17 4 4 THR H H 8.859 0.020 1 18 4 4 THR HA H 5.047 0.020 1 19 4 4 THR HB H 4.067 0.020 1 20 4 4 THR HG2 H 1.278 0.020 1 21 4 4 THR CA C 61.471 0.3 1 22 4 4 THR CB C 70.39 0.3 1 23 4 4 THR N N 116.889 0.3 1 24 5 5 GLY H H 9.107 0.020 1 25 5 5 GLY HA2 H 4.625 0.020 2 26 5 5 GLY HA3 H 3.993 0.020 2 27 5 5 GLY CA C 44.752 0.3 1 28 5 5 GLY N N 115.377 0.3 1 29 6 6 LYS H H 8.391 0.020 1 30 6 6 LYS HA H 5.393 0.020 1 31 6 6 LYS HB2 H 1.648 0.020 1 32 6 6 LYS HB3 H 1.648 0.020 1 33 6 6 LYS HG2 H 1.37 0.020 2 34 6 6 LYS HG3 H 1.233 0.020 2 35 6 6 LYS CA C 54.253 0.3 1 36 6 6 LYS CB C 37.641 0.3 1 37 6 6 LYS CG C 25.311 0.3 1 38 6 6 LYS N N 121.194 0.3 1 39 7 7 CYS H H 9.802 0.020 1 40 7 7 CYS HA H 6.35 0.020 1 41 7 7 CYS HB2 H 3.35 0.020 2 42 7 7 CYS HB3 H 2.871 0.020 2 43 7 7 CYS CA C 53.048 0.3 1 44 7 7 CYS CB C 45.263 0.3 1 45 7 7 CYS N N 122.568 0.3 1 46 8 8 THR H H 8.627 0.020 1 47 8 8 THR HA H 4.715 0.020 1 48 8 8 THR HB H 4.121 0.020 1 49 8 8 THR HG2 H 1.266 0.020 1 50 8 8 THR CA C 59.952 0.3 1 51 8 8 THR CB C 71.034 0.3 1 52 8 8 THR N N 112.882 0.3 1 53 9 9 LYS H H 8.919 0.020 1 54 9 9 LYS HA H 3.576 0.020 1 55 9 9 LYS HB2 H 1.731 0.020 1 56 9 9 LYS HD2 H 1.501 0.020 1 57 9 9 LYS HD3 H 1.501 0.020 1 58 9 9 LYS CA C 59.839 0.3 1 59 9 9 LYS CB C 33.736 0.3 1 60 9 9 LYS N N 127.151 0.3 1 61 10 10 SER H H 9.376 0.020 1 62 10 10 SER HA H 4.695 0.020 1 63 10 10 SER HB2 H 4.018 0.020 2 64 10 10 SER HB3 H 3.853 0.020 2 65 10 10 SER CB C 61.749 0.3 1 66 10 10 SER N N 116.36 0.3 1 67 11 11 LYS H H 7.088 0.020 1 68 11 11 LYS HA H 4.182 0.020 1 69 11 11 LYS HB2 H 1.71 0.020 2 70 11 11 LYS HB3 H 1.37 0.020 2 71 11 11 LYS CA C 55.96 0.3 1 72 11 11 LYS CB C 33.248 0.3 1 73 11 11 LYS N N 116.973 0.3 1 74 12 12 ASN H H 7.592 0.020 1 75 12 12 ASN HA H 4.595 0.020 1 76 12 12 ASN HB2 H 3.171 0.020 2 77 12 12 ASN HB3 H 2.252 0.020 2 78 12 12 ASN HD21 H 6.985 0.020 1 79 12 12 ASN HD22 H 6.198 0.020 1 80 12 12 ASN CA C 53.551 0.3 1 81 12 12 ASN CB C 37.175 0.3 1 82 12 12 ASN N N 120.352 0.3 1 83 12 12 ASN ND2 N 110.487 0.3 1 84 13 13 GLU H H 7.234 0.020 1 85 13 13 GLU HA H 4.886 0.020 1 86 13 13 GLU HB2 H 1.74 0.020 1 87 13 13 GLU HB3 H 1.74 0.020 1 88 13 13 GLU HG2 H 2.073 0.020 2 89 13 13 GLU HG3 H 1.927 0.020 2 90 13 13 GLU CA C 54.824 0.3 1 91 13 13 GLU CB C 35.167 0.3 1 92 13 13 GLU CG C 36.636 0.3 1 93 13 13 GLU N N 114.681 0.3 1 94 14 14 CYS H H 9.649 0.020 1 95 14 14 CYS HA H 4.647 0.020 1 96 14 14 CYS HB2 H 2.892 0.020 2 97 14 14 CYS HB3 H 2.583 0.020 2 98 14 14 CYS CA C 53.777 0.3 1 99 14 14 CYS CB C 42.136 0.3 1 100 14 14 CYS N N 123.347 0.3 1 101 15 15 LYS H H 8.65 0.020 1 102 15 15 LYS HA H 4.948 0.020 1 103 15 15 LYS HB2 H 1.447 0.020 1 104 15 15 LYS HB3 H 1.447 0.020 1 105 15 15 LYS HG2 H 0.587 0.020 2 106 15 15 LYS HG3 H 0.216 0.020 2 107 15 15 LYS HD2 H 1.745 0.020 1 108 15 15 LYS HD3 H 1.745 0.020 1 109 15 15 LYS CA C 54.358 0.3 1 110 15 15 LYS CB C 34.313 0.3 1 111 15 15 LYS CG C 24.095 0.3 1 112 15 15 LYS N N 130.816 0.3 1 113 16 16 TYR H H 8.995 0.020 1 114 16 16 TYR HA H 4.934 0.020 1 115 16 16 TYR HB2 H 2.625 0.020 2 116 16 16 TYR HB3 H 2.334 0.020 2 117 16 16 TYR CA C 54.796 0.3 1 118 16 16 TYR CB C 41.201 0.3 1 119 16 16 TYR N N 126.576 0.3 1 120 17 17 LYS H H 8.399 0.020 1 121 17 17 LYS HA H 4.403 0.020 1 122 17 17 LYS HB2 H 1.657 0.020 2 123 17 17 LYS HB3 H 1.44 0.020 2 124 17 17 LYS HG2 H 1.205 0.020 1 125 17 17 LYS HG3 H 1.205 0.020 1 126 17 17 LYS CA C 54.49 0.3 1 127 17 17 LYS CB C 32.783 0.3 1 128 17 17 LYS N N 120.916 0.3 1 129 18 18 ASN H H 7.735 0.020 1 130 18 18 ASN HA H 4.019 0.020 1 131 18 18 ASN HB2 H 3.394 0.020 2 132 18 18 ASN HB3 H 2.571 0.020 2 133 18 18 ASN HD21 H 7.345 0.020 1 134 18 18 ASN HD22 H 6.784 0.020 1 135 18 18 ASN CA C 50.961 0.3 1 136 18 18 ASN CB C 37.924 0.3 1 137 18 18 ASN N N 122.206 0.3 1 138 18 18 ASN ND2 N 111.09 0.3 1 139 19 19 SER H H 8.196 0.020 1 140 19 19 SER HA H 4.695 0.020 1 141 19 19 SER HB2 H 4.218 0.020 1 142 19 19 SER HB3 H 4.218 0.020 1 143 19 19 SER CB C 63.217 0.3 1 144 19 19 SER N N 113.607 0.3 1 145 20 20 ALA H H 7.409 0.020 1 146 20 20 ALA HA H 4.463 0.020 1 147 20 20 ALA HB H 1.354 0.020 1 148 20 20 ALA CA C 51.511 0.3 1 149 20 20 ALA CB C 18.833 0.3 1 150 20 20 ALA N N 123.347 0.3 1 151 21 21 GLY H H 8.162 0.020 1 152 21 21 GLY HA2 H 4.093 0.020 2 153 21 21 GLY HA3 H 3.513 0.020 2 154 21 21 GLY CA C 45.448 0.3 1 155 21 21 GLY N N 107.557 0.3 1 156 22 22 LYS H H 7.621 0.020 1 157 22 22 LYS HA H 4.327 0.020 1 158 22 22 LYS HB2 H 1.503 0.020 1 159 22 22 LYS HB3 H 1.503 0.020 1 160 22 22 LYS HG2 H 1.211 0.020 1 161 22 22 LYS HG3 H 1.211 0.020 1 162 22 22 LYS CA C 54.33 0.3 1 163 22 22 LYS CB C 32.778 0.3 1 164 22 22 LYS CG C 21.966 0.3 1 165 22 22 LYS N N 120.341 0.3 1 166 23 23 ASP H H 8.636 0.020 1 167 23 23 ASP HA H 4.319 0.020 1 168 23 23 ASP HB2 H 2.417 0.020 2 169 23 23 ASP HB3 H 1.884 0.020 2 170 23 23 ASP CA C 55.687 0.3 1 171 23 23 ASP CB C 40.724 0.3 1 172 23 23 ASP N N 126.799 0.3 1 173 24 24 THR H H 8.791 0.020 1 174 24 24 THR HA H 4.045 0.020 1 175 24 24 THR HB H 2.352 0.020 1 176 24 24 THR HG2 H 0.83 0.020 1 177 24 24 THR CA C 61.839 0.3 1 178 24 24 THR CB C 70.615 0.3 1 179 24 24 THR N N 122.688 0.3 1 180 25 25 PHE H H 8.316 0.020 1 181 25 25 PHE HB2 H 2.691 0.020 1 182 25 25 PHE HB3 H 2.691 0.020 1 183 25 25 PHE CA C 56.294 0.3 1 184 25 25 PHE CB C 41.891 0.3 1 185 25 25 PHE N N 122.187 0.3 1 186 26 26 ILE H H 9.104 0.020 1 187 26 26 ILE HA H 4.626 0.020 1 188 26 26 ILE HB H 1.813 0.020 1 189 26 26 ILE HG12 H 1.364 0.020 1 190 26 26 ILE HG13 H 1.364 0.020 1 191 26 26 ILE HG2 H 0.831 0.020 1 192 26 26 ILE CA C 59.686 0.3 1 193 26 26 ILE CB C 42.156 0.3 1 194 26 26 ILE CG1 C 28.618 0.3 1 195 26 26 ILE CG2 C 20.705 0.3 1 196 26 26 ILE N N 123.106 0.3 1 197 27 27 LYS H H 8.317 0.020 1 198 27 27 LYS HA H 4.217 0.020 1 199 27 27 LYS HB2 H 2 0.020 2 200 27 27 LYS HB3 H 1.747 0.020 2 201 27 27 LYS HG3 H 1.57 0.020 1 202 27 27 LYS CA C 57.851 0.3 1 203 27 27 LYS CB C 32.243 0.3 1 204 27 27 LYS CG C 25.048 0.3 1 205 27 27 LYS N N 127.012 0.3 1 206 28 28 CYS H H 8.402 0.020 1 207 28 28 CYS HA H 4.563 0.020 1 208 28 28 CYS HB2 H 3.128 0.020 2 209 28 28 CYS HB3 H 2.815 0.020 2 210 28 28 CYS CA C 56.607 0.3 1 211 28 28 CYS CB C 41.134 0.3 1 212 28 28 CYS N N 119.357 0.3 1 213 30 30 LYS H H 8.007 0.020 1 214 30 30 LYS HA H 3.975 0.020 1 215 30 30 LYS HB2 H 1.497 0.020 1 216 30 30 LYS HB3 H 1.497 0.020 1 217 30 30 LYS HG2 H 0.985 0.020 1 218 30 30 LYS HG3 H 0.985 0.020 1 219 30 30 LYS HZ H 4.67 0.020 1 220 30 30 LYS CA C 56.189 0.3 1 221 30 30 LYS CB C 32.781 0.3 1 222 30 30 LYS CG C 24.267 0.3 1 223 30 30 LYS N N 116.694 0.3 1 224 31 31 PHE H H 6.453 0.020 1 225 31 31 PHE HA H 4.502 0.020 1 226 31 31 PHE HB2 H 3.422 0.020 2 227 31 31 PHE HB3 H 2.57 0.020 2 228 31 31 PHE CA C 56.735 0.3 1 229 31 31 PHE CB C 40.281 0.3 1 230 31 31 PHE N N 117.093 0.3 1 231 32 32 ASP H H 8.788 0.020 1 232 32 32 ASP HA H 4.159 0.020 1 233 32 32 ASP HB2 H 2.595 0.020 1 234 32 32 ASP HB3 H 2.595 0.020 1 235 32 32 ASP CB C 40.581 0.3 1 236 32 32 ASP N N 121.556 0.3 1 237 33 33 ASN H H 8.446 0.020 1 238 33 33 ASN HA H 4.567 0.020 1 239 33 33 ASN HB2 H 3.048 0.020 2 240 33 33 ASN HB3 H 2.853 0.020 2 241 33 33 ASN HD21 H 7.386 0.020 1 242 33 33 ASN HD22 H 6.591 0.020 1 243 33 33 ASN CA C 54.047 0.3 1 244 33 33 ASN CB C 37.472 0.3 1 245 33 33 ASN N N 113.28 0.3 1 246 33 33 ASN ND2 N 111.862 0.3 1 247 34 34 LYS H H 7.652 0.020 1 248 34 34 LYS HA H 4.846 0.020 1 249 34 34 LYS HB2 H 2.208 0.020 2 250 34 34 LYS HB3 H 1.554 0.020 2 251 34 34 LYS HG2 H 1.418 0.020 1 252 34 34 LYS HG3 H 1.418 0.020 1 253 34 34 LYS CA C 55.209 0.3 1 254 34 34 LYS CB C 35.446 0.3 1 255 34 34 LYS CG C 24.641 0.3 1 256 34 34 LYS N N 117.362 0.3 1 257 35 35 LYS H H 6.918 0.020 1 258 35 35 LYS HA H 4.512 0.020 1 259 35 35 LYS HB2 H 1.687 0.020 2 260 35 35 LYS HB3 H 1.286 0.020 2 261 35 35 LYS HG2 H 0.957 0.020 1 262 35 35 LYS HG3 H 0.957 0.020 1 263 35 35 LYS HD2 H 1.48 0.020 1 264 35 35 LYS HD3 H 1.48 0.020 1 265 35 35 LYS CA C 55.038 0.3 1 266 35 35 LYS CB C 33.436 0.3 1 267 35 35 LYS CG C 23.389 0.3 1 268 35 35 LYS CD C 29.361 0.3 1 269 35 35 LYS N N 116.833 0.3 1 270 36 36 CYS H H 8.542 0.020 1 271 36 36 CYS HA H 4.705 0.020 1 272 36 36 CYS HB2 H 3.271 0.020 2 273 36 36 CYS HB3 H 2.97 0.020 2 274 36 36 CYS CB C 41.381 0.3 1 275 36 36 CYS N N 117.631 0.3 1 276 37 37 THR H H 10.132 0.020 1 277 37 37 THR HA H 4.217 0.020 1 278 37 37 THR CA C 63.223 0.3 1 279 37 37 THR N N 122.048 0.3 1 280 38 38 LYS H H 7.254 0.020 1 281 38 38 LYS HA H 4.156 0.020 1 282 38 38 LYS HB2 H 1.699 0.020 2 283 38 38 LYS HB3 H 1.53 0.020 2 284 38 38 LYS HG2 H 1.403 0.020 1 285 38 38 LYS HG3 H 1.403 0.020 1 286 38 38 LYS CA C 56.549 0.3 1 287 38 38 LYS CB C 35.172 0.3 1 288 38 38 LYS CG C 24.973 0.3 1 289 38 38 LYS N N 122.048 0.3 1 290 39 39 ASP H H 8.785 0.020 1 291 39 39 ASP HA H 4.586 0.020 1 292 39 39 ASP HB2 H 2.545 0.020 1 293 39 39 ASP HB3 H 2.545 0.020 1 294 39 39 ASP CA C 55.318 0.3 1 295 39 39 ASP CB C 40.053 0.3 1 296 39 39 ASP N N 124.813 0.3 1 297 40 40 ASN H H 9.453 0.020 1 298 40 40 ASN HA H 4.27 0.020 1 299 40 40 ASN HB2 H 3.18 0.020 2 300 40 40 ASN HB3 H 3.078 0.020 2 301 40 40 ASN HD21 H 7.553 0.020 1 302 40 40 ASN HD22 H 6.991 0.020 1 303 40 40 ASN CA C 55.67 0.3 1 304 40 40 ASN CB C 36.827 0.3 1 305 40 40 ASN N N 114.848 0.3 1 306 40 40 ASN ND2 N 114.245 0.3 1 307 41 41 ASN H H 7.732 0.020 1 308 41 41 ASN HA H 4.697 0.020 1 309 41 41 ASN HB2 H 3.327 0.020 2 310 41 41 ASN HB3 H 2.928 0.020 2 311 41 41 ASN HD21 H 7.602 0.020 1 312 41 41 ASN HD22 H 6.349 0.020 1 313 41 41 ASN CB C 39.001 0.3 1 314 41 41 ASN N N 120.276 0.3 1 315 41 41 ASN ND2 N 111.247 0.3 1 316 42 42 LYS H H 8.513 0.020 1 317 42 42 LYS HA H 4.387 0.020 1 318 42 42 LYS HB2 H 1.753 0.020 1 319 42 42 LYS HB3 H 1.753 0.020 1 320 42 42 LYS HG2 H 1.36 0.020 1 321 42 42 LYS HG3 H 1.36 0.020 1 322 42 42 LYS CA C 57.224 0.3 1 323 42 42 LYS CB C 33.259 0.3 1 324 42 42 LYS CG C 24.975 0.3 1 325 42 42 LYS N N 119.784 0.3 1 326 43 43 CYS H H 7.547 0.020 1 327 43 43 CYS HA H 5.368 0.020 1 328 43 43 CYS HB2 H 3.682 0.020 2 329 43 43 CYS HB3 H 2.971 0.020 2 330 43 43 CYS CA C 53.713 0.3 1 331 43 43 CYS CB C 49.869 0.3 1 332 43 43 CYS N N 114.096 0.3 1 333 44 44 THR H H 9.02 0.020 1 334 44 44 THR HA H 5.245 0.020 1 335 44 44 THR HB H 3.982 0.020 1 336 44 44 THR HG2 H 1.072 0.020 1 337 44 44 THR CA C 60.025 0.3 1 338 44 44 THR CB C 72.147 0.3 1 339 44 44 THR CG2 C 21.45 0.3 1 340 44 44 THR N N 113.24 0.3 1 341 45 45 VAL H H 8.583 0.020 1 342 45 45 VAL HA H 4.508 0.020 1 343 45 45 VAL HB H 1.185 0.020 1 344 45 45 VAL HG1 H 0.421 0.020 1 345 45 45 VAL HG2 H 0.421 0.020 1 346 45 45 VAL CA C 60.707 0.3 1 347 45 45 VAL CB C 35.898 0.3 1 348 45 45 VAL CG2 C 19.711 0.3 1 349 45 45 VAL N N 121.946 0.3 1 350 46 46 ASP H H 8.574 0.020 1 351 46 46 ASP HA H 5.266 0.020 1 352 46 46 ASP HB2 H 3.329 0.020 2 353 46 46 ASP HB3 H 2.365 0.020 2 354 46 46 ASP CA C 52.08 0.3 1 355 46 46 ASP CB C 42.744 0.3 1 356 46 46 ASP N N 126.557 0.3 1 357 47 47 THR H H 9.049 0.020 1 358 47 47 THR HA H 4.168 0.020 1 359 47 47 THR HB H 4.585 0.020 1 360 47 47 THR CA C 63.363 0.3 1 361 47 47 THR CB C 68.965 0.3 1 362 47 47 THR N N 114.542 0.3 1 363 48 48 TYR H H 8.829 0.020 1 364 48 48 TYR HA H 4.396 0.020 1 365 48 48 TYR HB2 H 3.102 0.020 2 366 48 48 TYR HB3 H 2.886 0.020 2 367 48 48 TYR CA C 60.24 0.3 1 368 48 48 TYR CB C 38.415 0.3 1 369 48 48 TYR N N 123.857 0.3 1 370 49 49 ASN H H 7.48 0.020 1 371 49 49 ASN HA H 4.495 0.020 1 372 49 49 ASN HB2 H 2.766 0.020 2 373 49 49 ASN HB3 H 2.475 0.020 2 374 49 49 ASN HD21 H 7.573 0.020 1 375 49 49 ASN HD22 H 6.713 0.020 1 376 49 49 ASN CA C 51.895 0.3 1 377 49 49 ASN CB C 38.44 0.3 1 378 49 49 ASN N N 113.728 0.3 1 379 49 49 ASN ND2 N 110.263 0.3 1 380 50 50 ASN H H 7.916 0.020 1 381 50 50 ASN HA H 4.216 0.020 1 382 50 50 ASN HB2 H 2.914 0.020 2 383 50 50 ASN HB3 H 2.722 0.020 2 384 50 50 ASN HD21 H 7.548 0.020 1 385 50 50 ASN HD22 H 6.757 0.020 1 386 50 50 ASN CA C 54.345 0.3 1 387 50 50 ASN CB C 36.942 0.3 1 388 50 50 ASN N N 117.093 0.3 1 389 50 50 ASN ND2 N 112.117 0.3 1 390 51 51 ALA H H 7.796 0.020 1 391 51 51 ALA HA H 4.408 0.020 1 392 51 51 ALA HB H 1.305 0.020 1 393 51 51 ALA CA C 52.383 0.3 1 394 51 51 ALA CB C 20.293 0.3 1 395 51 51 ALA N N 121.083 0.3 1 396 52 52 VAL H H 8.247 0.020 1 397 52 52 VAL HA H 4.917 0.020 1 398 52 52 VAL HB H 1.906 0.020 1 399 52 52 VAL HG1 H 0.928 0.020 1 400 52 52 VAL HG2 H 0.928 0.020 1 401 52 52 VAL CA C 60.589 0.3 1 402 52 52 VAL CB C 35.047 0.3 1 403 52 52 VAL N N 125.472 0.3 1 404 53 53 ASP H H 8.613 0.020 1 405 53 53 ASP HA H 4.934 0.020 1 406 53 53 ASP HB2 H 2.612 0.020 2 407 53 53 ASP HB3 H 2.414 0.020 2 408 53 53 ASP CA C 53.003 0.3 1 409 53 53 ASP CB C 43.518 0.3 1 410 53 53 ASP N N 125.852 0.3 1 411 54 54 CYS H H 8.621 0.020 1 412 54 54 CYS HA H 4.726 0.020 1 413 54 54 CYS HB2 H 3.489 0.020 2 414 54 54 CYS HB3 H 3.405 0.020 2 415 54 54 CYS CA C 56.154 0.3 1 416 54 54 CYS CB C 44.454 0.3 1 417 54 54 CYS N N 122.53 0.3 1 418 55 55 ASP H H 7.691 0.020 1 419 55 55 ASP HA H 4.554 0.020 1 420 55 55 ASP HB2 H 2.732 0.020 2 421 55 55 ASP HB3 H 2.608 0.020 2 422 55 55 ASP CA C 55.448 0.3 1 423 55 55 ASP CB C 42.249 0.3 1 424 55 55 ASP N N 126.464 0.3 1 stop_ save_