data_26734 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; D53S/D55S variant of Penicillium Antifungal Protein, PAF ; _BMRB_accession_number 26734 _BMRB_flat_file_name bmr26734.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 ; PAF-D53S/D55 is a variant of the antifungal protein PAF, where two terminal aspartic acids in position 53 and 55 were replaced by serine residues. By this modification PAF is no longer capable to bind calcium ions. ; 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" 227 "13C chemical shifts" 103 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-24 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 16087 'Chemical shift list of 15N-labelled PAF' 19657 'Chemical shift list of 15N-13C labelled PAF' stop_ _Original_release_date 2016-01-19 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 . loop_ _Keyword Penicillium antifungal aspartate 'calcium binding' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PAF D53S-D55S' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PAF D53S-D55S' $Penicillium_Antifungal_Protein_D53S-D55S 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_Penicillium_Antifungal_Protein_D53S-D55S _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Penicillium_Antifungal_Protein_D53S/D55S _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 55 _Mol_residue_sequence ; AKYTGKCTKSKNECKYKNDA GKDTFIKCPKFDNKKCTKDN NKCTVDTYNNAVSCS ; 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 ASP 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 SER 54 54 CYS 55 55 SER 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 $Penicillium_Antifungal_Protein_D53S-D55S 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 $Penicillium_Antifungal_Protein_D53S-D55S '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 $Penicillium_Antifungal_Protein_D53S-D55S 0.7 mM '[U-100% 15N]' D2O 5 % [U-2H] H2O 95 % 'natural abundance' 'potassium phosphate' 0.1 mM 'natural abundance' 'sodium azide' 0.04 % 'natural abundance' 'sodium chloride' 40 mM '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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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' 20 . mM 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' '3D 1H-15N TOCSY' '3D 1H-15N 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 'PAF D53S-D55S' _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 8.193 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 5.204 0.020 1 8 2 2 LYS CG C 25.275 0.3 1 9 2 2 LYS N N 119.938 0.3 1 10 3 3 TYR H H 8.955 0.020 1 11 3 3 TYR HA H 4.840 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 122.332 0.3 1 17 4 4 THR H H 8.908 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 70.390 0.3 1 23 4 4 THR N N 117.343 0.3 1 24 5 5 GLY H H 9.053 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 114.748 0.3 1 29 6 6 LYS H H 8.455 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 1.370 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 121.467 0.3 1 39 7 7 CYS H H 9.799 0.020 1 40 7 7 CYS HA H 6.350 0.020 1 41 7 7 CYS HB2 H 3.468 0.020 2 42 7 7 CYS HB3 H 2.908 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 122.797 0.3 1 46 8 8 THR H H 8.855 0.020 1 47 8 8 THR HA H 4.736 0.020 1 48 8 8 THR HB H 4.103 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 114.005 0.3 1 53 9 9 LYS H H 8.954 0.020 1 54 9 9 LYS HA H 3.450 0.020 1 55 9 9 LYS HB2 H 1.731 0.020 1 56 9 9 LYS CA C 59.839 0.3 1 57 9 9 LYS CB C 33.736 0.3 1 58 9 9 LYS N N 127.914 0.3 1 59 10 10 SER H H 9.525 0.020 1 60 10 10 SER HA H 4.695 0.020 1 61 10 10 SER HB2 H 4.018 0.020 2 62 10 10 SER HB3 H 3.853 0.020 2 63 10 10 SER CB C 61.749 0.3 1 64 10 10 SER N N 116.595 0.3 1 65 11 11 LYS H H 6.996 0.020 1 66 11 11 LYS HA H 4.182 0.020 1 67 11 11 LYS HB2 H 1.710 0.020 2 68 11 11 LYS HB3 H 1.370 0.020 2 69 11 11 LYS CA C 55.960 0.3 1 70 11 11 LYS CB C 33.248 0.3 1 71 11 11 LYS N N 117.401 0.3 1 72 12 12 ASN H H 7.608 0.020 1 73 12 12 ASN HA H 4.595 0.020 1 74 12 12 ASN HB2 H 3.171 0.020 2 75 12 12 ASN HB3 H 2.252 0.020 2 76 12 12 ASN HD21 H 7.006 0.020 1 77 12 12 ASN HD22 H 6.099 0.020 1 78 12 12 ASN CA C 53.551 0.3 1 79 12 12 ASN CB C 37.175 0.3 1 80 12 12 ASN N N 120.485 0.3 1 81 12 12 ASN ND2 N 110.392 0.3 1 82 13 13 GLU H H 7.287 0.020 1 83 13 13 GLU HA H 4.924 0.020 1 84 13 13 GLU HB2 H 1.740 0.020 1 85 13 13 GLU HB3 H 1.740 0.020 1 86 13 13 GLU HG2 H 2.073 0.020 2 87 13 13 GLU HG3 H 1.927 0.020 2 88 13 13 GLU CA C 54.824 0.3 1 89 13 13 GLU CB C 35.167 0.3 1 90 13 13 GLU CG C 36.636 0.3 1 91 13 13 GLU N N 114.888 0.3 1 92 14 14 CYS H H 9.662 0.020 1 93 14 14 CYS HA H 4.647 0.020 1 94 14 14 CYS HB2 H 2.892 0.020 2 95 14 14 CYS HB3 H 2.583 0.020 2 96 14 14 CYS CA C 53.777 0.3 1 97 14 14 CYS CB C 42.136 0.3 1 98 14 14 CYS N N 122.598 0.3 1 99 15 15 LYS H H 8.567 0.020 1 100 15 15 LYS HA H 4.948 0.020 1 101 15 15 LYS HB2 H 1.447 0.020 1 102 15 15 LYS HB3 H 1.447 0.020 1 103 15 15 LYS HG2 H 0.587 0.020 2 104 15 15 LYS HG3 H 0.216 0.020 2 105 15 15 LYS HD2 H 1.745 0.020 1 106 15 15 LYS HD3 H 1.745 0.020 1 107 15 15 LYS CA C 54.358 0.3 1 108 15 15 LYS CB C 34.313 0.3 1 109 15 15 LYS CG C 24.095 0.3 1 110 15 15 LYS N N 130.687 0.3 1 111 16 16 TYR H H 8.995 0.020 1 112 16 16 TYR HA H 4.934 0.020 1 113 16 16 TYR HB2 H 2.625 0.020 2 114 16 16 TYR HB3 H 2.334 0.020 2 115 16 16 TYR CA C 54.796 0.3 1 116 16 16 TYR CB C 41.201 0.3 1 117 16 16 TYR N N 126.576 0.3 1 118 17 17 LYS H H 8.413 0.020 1 119 17 17 LYS HA H 4.403 0.020 1 120 17 17 LYS HB2 H 1.657 0.020 2 121 17 17 LYS HB3 H 1.440 0.020 2 122 17 17 LYS HG2 H 1.205 0.020 1 123 17 17 LYS HG3 H 1.205 0.020 1 124 17 17 LYS CA C 54.490 0.3 1 125 17 17 LYS CB C 32.783 0.3 1 126 17 17 LYS N N 120.916 0.3 1 127 18 18 ASN H H 7.745 0.020 1 128 18 18 ASN HA H 4.114 0.020 1 129 18 18 ASN HB2 H 3.361 0.020 2 130 18 18 ASN HB3 H 2.571 0.020 2 131 18 18 ASN HD21 H 7.360 0.020 1 132 18 18 ASN HD22 H 6.745 0.020 1 133 18 18 ASN CA C 50.961 0.3 1 134 18 18 ASN CB C 37.924 0.3 1 135 18 18 ASN N N 122.241 0.3 1 136 18 18 ASN ND2 N 110.913 0.3 1 137 20 20 ALA H H 7.427 0.020 1 138 20 20 ALA HA H 4.463 0.020 1 139 20 20 ALA HB H 1.354 0.020 1 140 20 20 ALA CA C 51.511 0.3 1 141 20 20 ALA CB C 18.833 0.3 1 142 20 20 ALA N N 120.927 0.3 1 143 21 21 GLY H H 8.171 0.020 1 144 21 21 GLY HA2 H 4.093 0.020 2 145 21 21 GLY HA3 H 3.513 0.020 2 146 21 21 GLY CA C 45.448 0.3 1 147 21 21 GLY N N 107.824 0.3 1 148 22 22 LYS H H 7.684 0.020 1 149 22 22 LYS HA H 4.327 0.020 1 150 22 22 LYS HB2 H 1.503 0.020 1 151 22 22 LYS HB3 H 1.503 0.020 1 152 22 22 LYS HG2 H 1.211 0.020 1 153 22 22 LYS HG3 H 1.211 0.020 1 154 22 22 LYS CA C 54.330 0.3 1 155 22 22 LYS CB C 32.778 0.3 1 156 22 22 LYS CG C 21.966 0.3 1 157 22 22 LYS N N 120.402 0.3 1 158 23 23 ASP H H 8.632 0.020 1 159 23 23 ASP HA H 4.319 0.020 1 160 23 23 ASP HB2 H 2.417 0.020 2 161 23 23 ASP HB3 H 1.884 0.020 2 162 23 23 ASP CA C 55.687 0.3 1 163 23 23 ASP CB C 40.724 0.3 1 164 23 23 ASP N N 126.560 0.3 1 165 24 24 THR H H 8.783 0.020 1 166 24 24 THR HA H 4.045 0.020 1 167 24 24 THR HB H 2.352 0.020 1 168 24 24 THR HG2 H 0.830 0.020 1 169 24 24 THR CA C 61.839 0.3 1 170 24 24 THR CB C 70.615 0.3 1 171 24 24 THR N N 122.786 0.3 1 172 25 25 PHE H H 8.338 0.020 1 173 25 25 PHE HB2 H 2.691 0.020 1 174 25 25 PHE HB3 H 2.691 0.020 1 175 25 25 PHE CA C 56.294 0.3 1 176 25 25 PHE CB C 41.891 0.3 1 177 25 25 PHE N N 122.278 0.3 1 178 26 26 ILE H H 9.018 0.020 1 179 26 26 ILE HA H 4.626 0.020 1 180 26 26 ILE HB H 1.813 0.020 1 181 26 26 ILE HG12 H 1.364 0.020 1 182 26 26 ILE HG13 H 1.364 0.020 1 183 26 26 ILE HG2 H 0.831 0.020 1 184 26 26 ILE CA C 59.686 0.3 1 185 26 26 ILE CB C 42.156 0.3 1 186 26 26 ILE CG1 C 28.618 0.3 1 187 26 26 ILE CG2 C 20.705 0.3 1 188 26 26 ILE N N 122.860 0.3 1 189 27 27 LYS H H 8.335 0.020 1 190 27 27 LYS HA H 4.217 0.020 1 191 27 27 LYS HB2 H 2.000 0.020 2 192 27 27 LYS HB3 H 1.747 0.020 2 193 27 27 LYS HG3 H 1.570 0.020 1 194 27 27 LYS CA C 57.851 0.3 1 195 27 27 LYS CB C 32.243 0.3 1 196 27 27 LYS CG C 25.048 0.3 1 197 27 27 LYS N N 127.092 0.3 1 198 28 28 CYS H H 8.589 0.020 1 199 28 28 CYS HA H 4.563 0.020 1 200 28 28 CYS HB2 H 3.128 0.020 2 201 28 28 CYS HB3 H 2.815 0.020 2 202 28 28 CYS CA C 56.607 0.3 1 203 28 28 CYS CB C 41.134 0.3 1 204 28 28 CYS N N 119.426 0.3 1 205 30 30 LYS H H 8.107 0.020 1 206 30 30 LYS HA H 3.975 0.020 1 207 30 30 LYS HB2 H 1.455 0.020 1 208 30 30 LYS HB3 H 1.455 0.020 1 209 30 30 LYS HG2 H 1.012 0.020 1 210 30 30 LYS HG3 H 1.012 0.020 1 211 30 30 LYS HZ H 4.670 0.020 1 212 30 30 LYS CA C 56.189 0.3 1 213 30 30 LYS CB C 32.781 0.3 1 214 30 30 LYS CG C 24.267 0.3 1 215 30 30 LYS N N 116.600 0.3 1 216 31 31 PHE H H 6.437 0.020 1 217 31 31 PHE HA H 4.502 0.020 1 218 31 31 PHE HB2 H 3.422 0.020 2 219 31 31 PHE HB3 H 2.570 0.020 2 220 31 31 PHE CA C 56.735 0.3 1 221 31 31 PHE CB C 40.281 0.3 1 222 31 31 PHE N N 116.259 0.3 1 223 32 32 ASP H H 8.817 0.020 1 224 32 32 ASP HA H 4.159 0.020 1 225 32 32 ASP HB2 H 2.595 0.020 1 226 32 32 ASP HB3 H 2.595 0.020 1 227 32 32 ASP CB C 40.581 0.3 1 228 32 32 ASP N N 121.673 0.3 1 229 33 33 ASN H H 8.417 0.020 1 230 33 33 ASN HA H 4.567 0.020 1 231 33 33 ASN HB2 H 3.048 0.020 2 232 33 33 ASN HB3 H 2.853 0.020 2 233 33 33 ASN HD21 H 7.391 0.020 1 234 33 33 ASN HD22 H 6.591 0.020 1 235 33 33 ASN CA C 54.047 0.3 1 236 33 33 ASN CB C 37.472 0.3 1 237 33 33 ASN N N 113.353 0.3 1 238 33 33 ASN ND2 N 111.712 0.3 1 239 34 34 LYS H H 7.547 0.020 1 240 34 34 LYS HA H 4.846 0.020 1 241 34 34 LYS HB2 H 2.208 0.020 2 242 34 34 LYS HB3 H 1.554 0.020 2 243 34 34 LYS HG2 H 1.418 0.020 1 244 34 34 LYS HG3 H 1.418 0.020 1 245 34 34 LYS CA C 55.209 0.3 1 246 34 34 LYS CB C 35.446 0.3 1 247 34 34 LYS CG C 24.641 0.3 1 248 34 34 LYS N N 116.889 0.3 1 249 36 36 CYS H H 8.880 0.020 1 250 36 36 CYS HA H 4.705 0.020 1 251 36 36 CYS HB2 H 3.271 0.020 2 252 36 36 CYS HB3 H 2.970 0.020 2 253 36 36 CYS CB C 41.381 0.3 1 254 36 36 CYS N N 118.303 0.3 1 255 37 37 THR H H 9.865 0.020 1 256 37 37 THR HA H 4.305 0.020 1 257 37 37 THR CA C 63.223 0.3 1 258 37 37 THR N N 120.933 0.3 1 259 38 38 LYS H H 7.276 0.020 1 260 38 38 LYS HA H 4.156 0.020 1 261 38 38 LYS HB2 H 1.699 0.020 2 262 38 38 LYS HB3 H 1.530 0.020 2 263 38 38 LYS HG2 H 1.403 0.020 1 264 38 38 LYS HG3 H 1.403 0.020 1 265 38 38 LYS CA C 56.549 0.3 1 266 38 38 LYS CB C 35.172 0.3 1 267 38 38 LYS CG C 24.973 0.3 1 268 38 38 LYS N N 122.580 0.3 1 269 39 39 ASP H H 8.815 0.020 1 270 39 39 ASP HA H 4.586 0.020 1 271 39 39 ASP HB2 H 2.545 0.020 1 272 39 39 ASP HB3 H 2.545 0.020 1 273 39 39 ASP CA C 55.318 0.3 1 274 39 39 ASP CB C 40.053 0.3 1 275 39 39 ASP N N 125.396 0.3 1 276 40 40 ASN H H 9.568 0.020 1 277 40 40 ASN HA H 4.270 0.020 1 278 40 40 ASN HB2 H 3.180 0.020 2 279 40 40 ASN HB3 H 3.078 0.020 2 280 40 40 ASN HD21 H 7.553 0.020 1 281 40 40 ASN HD22 H 7.023 0.020 1 282 40 40 ASN CA C 55.670 0.3 1 283 40 40 ASN CB C 36.827 0.3 1 284 40 40 ASN N N 114.204 0.3 1 285 40 40 ASN ND2 N 114.419 0.3 1 286 41 41 ASN HA H 4.697 0.020 1 287 41 41 ASN HB2 H 3.327 0.020 2 288 41 41 ASN HB3 H 2.928 0.020 2 289 41 41 ASN HD21 H 7.680 0.020 1 290 41 41 ASN HD22 H 6.385 0.020 1 291 41 41 ASN CB C 39.001 0.3 1 292 41 41 ASN ND2 N 111.216 0.3 1 293 42 42 LYS H H 8.189 0.020 1 294 42 42 LYS HA H 4.387 0.020 1 295 42 42 LYS HB2 H 1.753 0.020 1 296 42 42 LYS HB3 H 1.753 0.020 1 297 42 42 LYS HG2 H 1.360 0.020 1 298 42 42 LYS HG3 H 1.360 0.020 1 299 42 42 LYS CA C 57.224 0.3 1 300 42 42 LYS CB C 33.259 0.3 1 301 42 42 LYS CG C 24.975 0.3 1 302 42 42 LYS N N 119.418 0.3 1 303 43 43 CYS HB2 H 3.682 0.020 2 304 43 43 CYS HB3 H 2.971 0.020 2 305 43 43 CYS CA C 53.713 0.3 1 306 43 43 CYS CB C 49.869 0.3 1 307 44 44 THR H H 9.055 0.020 1 308 44 44 THR HA H 5.245 0.020 1 309 44 44 THR HB H 3.982 0.020 1 310 44 44 THR HG2 H 1.072 0.020 1 311 44 44 THR CA C 60.025 0.3 1 312 44 44 THR CB C 72.147 0.3 1 313 44 44 THR CG2 C 21.450 0.3 1 314 44 44 THR N N 112.786 0.3 1 315 45 45 VAL H H 8.544 0.020 1 316 45 45 VAL HA H 4.508 0.020 1 317 45 45 VAL HB H 1.185 0.020 1 318 45 45 VAL HG1 H 0.421 0.020 1 319 45 45 VAL HG2 H 0.421 0.020 1 320 45 45 VAL CA C 60.707 0.3 1 321 45 45 VAL CB C 35.898 0.3 1 322 45 45 VAL CG2 C 19.711 0.3 1 323 45 45 VAL N N 121.649 0.3 1 324 46 46 ASP H H 8.520 0.020 1 325 46 46 ASP HA H 5.266 0.020 1 326 46 46 ASP HB2 H 3.329 0.020 2 327 46 46 ASP HB3 H 2.365 0.020 2 328 46 46 ASP CA C 52.080 0.3 1 329 46 46 ASP CB C 42.744 0.3 1 330 46 46 ASP N N 126.630 0.3 1 331 47 47 THR H H 9.131 0.020 1 332 47 47 THR HA H 4.168 0.020 1 333 47 47 THR HB H 4.600 0.020 1 334 47 47 THR CA C 63.363 0.3 1 335 47 47 THR CB C 68.965 0.3 1 336 47 47 THR N N 114.273 0.3 1 337 48 48 TYR H H 8.803 0.020 1 338 48 48 TYR HA H 4.396 0.020 1 339 48 48 TYR HB2 H 3.102 0.020 2 340 48 48 TYR HB3 H 2.886 0.020 2 341 48 48 TYR CA C 60.240 0.3 1 342 48 48 TYR CB C 38.415 0.3 1 343 48 48 TYR N N 124.021 0.3 1 344 49 49 ASN H H 7.443 0.020 1 345 49 49 ASN HA H 4.495 0.020 1 346 49 49 ASN HB2 H 2.766 0.020 2 347 49 49 ASN HB3 H 2.475 0.020 2 348 49 49 ASN HD21 H 7.605 0.020 1 349 49 49 ASN HD22 H 6.688 0.020 1 350 49 49 ASN CA C 51.895 0.3 1 351 49 49 ASN CB C 38.440 0.3 1 352 49 49 ASN N N 113.691 0.3 1 353 49 49 ASN ND2 N 110.432 0.3 1 354 50 50 ASN H H 7.854 0.020 1 355 50 50 ASN HA H 4.216 0.020 1 356 50 50 ASN HB2 H 2.914 0.020 2 357 50 50 ASN HB3 H 2.722 0.020 2 358 50 50 ASN HD21 H 7.529 0.020 1 359 50 50 ASN HD22 H 6.728 0.020 1 360 50 50 ASN CA C 54.345 0.3 1 361 50 50 ASN CB C 36.942 0.3 1 362 50 50 ASN N N 117.275 0.3 1 363 50 50 ASN ND2 N 111.551 0.3 1 364 51 51 ALA H H 7.865 0.020 1 365 51 51 ALA HA H 4.437 0.020 1 366 51 51 ALA HB H 1.305 0.020 1 367 51 51 ALA CA C 52.383 0.3 1 368 51 51 ALA CB C 20.293 0.3 1 369 51 51 ALA N N 120.994 0.3 1 370 52 52 VAL H H 8.430 0.020 1 371 52 52 VAL HA H 4.917 0.020 1 372 52 52 VAL HB H 1.906 0.020 1 373 52 52 VAL HG1 H 0.928 0.020 1 374 52 52 VAL HG2 H 0.928 0.020 1 375 52 52 VAL CA C 60.589 0.3 1 376 52 52 VAL CB C 35.047 0.3 1 377 52 52 VAL N N 126.119 0.3 1 378 54 54 CYS H H 8.685 0.020 1 379 54 54 CYS HA H 4.647 0.020 1 380 54 54 CYS HB2 H 3.816 0.020 2 381 54 54 CYS HB3 H 3.638 0.020 2 382 54 54 CYS CA C 56.154 0.3 1 383 54 54 CYS CB C 44.454 0.3 1 384 54 54 CYS N N 120.485 0.3 1 stop_ save_