data_25974 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of calcium-bound form of Penicillium antifungal protein (PAF) ; _BMRB_accession_number 25974 _BMRB_flat_file_name bmr25974.str _Entry_type original _Submission_date 2016-02-04 _Accession_date 2016-02-04 _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 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" 270 "15N chemical shifts" 52 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-04 update BMRB 'update entry citation' 2017-02-02 original author 'original release' stop_ _Original_release_date 2016-02-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Calcium binding of the antifungal protein PAF: Structure, dynamics and function aspects by NMR and MD simulations. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30321182 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fizil Adam . . 2 Sonderegger Christoph . . 3 Czajlik Andras . . 4 Fekete Attila . . 5 Komaromi Istvan . . 6 Hajdu Dorottya . . 7 Marx Florentine . . 8 Batta Gyula . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 13 _Journal_issue 10 _Journal_ISSN 1932-6203 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0204825 _Page_last e0204825 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'calcium-bound form of Penicillium antifungal protein (PAF)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 6263.131 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 55 _Mol_residue_sequence ; AKYTGKCTKSKNECKYKNDA 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 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 ASP 54 54 CYS 55 55 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity ascomycetes 5076 Eukaryota Fungi Penicillium chrysogenum 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 'recombinant technology' . Penicillium chrysogenum . 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 $entity 1.0 mM '[U-100% 15N]' D2O 5 % [U-2H] 'sodium chloride' 40 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'potassium phosphate' 0.04 % 'natural abundance' 'Calcium ion' 10 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_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_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 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_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_7 _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 $CCPN_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' 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 entity _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 8.167 0.003 1 2 2 2 LYS HA H 5.230 0.002 1 3 2 2 LYS HB2 H 1.586 0.02 2 4 2 2 LYS HD2 H 0.406 0.002 1 5 2 2 LYS HE2 H 2.895 0.02 1 6 2 2 LYS N N 119.918 0.012 1 7 3 3 TYR H H 8.939 0.021 1 8 3 3 TYR HA H 4.809 0.002 1 9 3 3 TYR HB2 H 2.790 0.02 2 10 3 3 TYR HB3 H 1.802 0.02 2 11 3 3 TYR HD1 H 6.869 0.02 1 12 3 3 TYR HD2 H 6.869 0.02 1 13 3 3 TYR HE1 H 6.739 0.02 1 14 3 3 TYR HE2 H 6.739 0.02 1 15 3 3 TYR N N 122.493 0.125 1 16 4 4 THR H H 8.885 0.019 1 17 4 4 THR HA H 5.042 0.02 1 18 4 4 THR HB H 4.032 0.02 1 19 4 4 THR HG2 H 1.284 0.02 1 20 4 4 THR N N 117.297 0.153 1 21 5 5 GLY H H 9.135 0.016 1 22 5 5 GLY HA2 H 4.633 0.02 2 23 5 5 GLY HA3 H 3.972 0.02 2 24 5 5 GLY N N 115.452 0.128 1 25 6 6 LYS H H 8.422 0.019 1 26 6 6 LYS HA H 5.378 0.002 1 27 6 6 LYS HB2 H 1.643 0.02 2 28 6 6 LYS HB3 H 1.576 0.02 2 29 6 6 LYS HG2 H 1.355 0.02 2 30 6 6 LYS HG3 H 1.296 0.02 2 31 6 6 LYS N N 121.001 0.178 1 32 7 7 CYS H H 9.767 0.016 1 33 7 7 CYS HA H 6.297 0.02 1 34 7 7 CYS HB2 H 2.849 0.02 2 35 7 7 CYS HB3 H 3.375 0.02 2 36 7 7 CYS N N 122.647 0.103 1 37 8 8 THR H H 8.716 0.015 1 38 8 8 THR HA H 4.704 0.02 1 39 8 8 THR HB H 4.085 0.02 1 40 8 8 THR HG2 H 1.268 0.02 1 41 8 8 THR N N 113.493 0.080 1 42 9 9 LYS H H 8.947 0.012 1 43 9 9 LYS HA H 3.493 0.002 1 44 9 9 LYS HB2 H 1.743 0.02 1 45 9 9 LYS HG2 H 1.262 0.02 2 46 9 9 LYS HG3 H 1.108 0.02 2 47 9 9 LYS N N 127.640 0.087 1 48 10 10 SER H H 9.484 0.001 1 49 10 10 SER HA H 4.006 0.005 1 50 10 10 SER HB2 H 3.885 0.02 2 51 10 10 SER HB3 H 3.839 0.02 2 52 10 10 SER N N 116.726 0.016 1 53 11 11 LYS H H 7.051 0.003 1 54 11 11 LYS HA H 4.153 0.02 1 55 11 11 LYS HB2 H 1.354 0.02 2 56 11 11 LYS HB3 H 1.685 0.02 2 57 11 11 LYS N N 116.973 0.035 1 58 12 12 ASN H H 7.590 0.010 1 59 12 12 ASN HA H 4.566 0.02 1 60 12 12 ASN HB2 H 3.190 0.02 2 61 12 12 ASN HB3 H 2.263 0.02 2 62 12 12 ASN HD21 H 5.906 0.02 1 63 12 12 ASN HD22 H 6.960 0.02 1 64 12 12 ASN N N 120.652 0.083 1 65 13 13 GLU H H 7.290 0.013 1 66 13 13 GLU HA H 4.896 0.02 1 67 13 13 GLU HB2 H 1.708 0.02 2 68 13 13 GLU HB3 H 1.797 0.02 2 69 13 13 GLU HG2 H 2.046 0.002 2 70 13 13 GLU HG3 H 1.951 0.02 2 71 13 13 GLU N N 115.322 0.145 1 72 14 14 CYS H H 9.588 0.014 1 73 14 14 CYS HA H 4.639 0.02 1 74 14 14 CYS HB2 H 2.654 0.02 2 75 14 14 CYS HB3 H 2.894 0.02 2 76 14 14 CYS N N 123.345 0.131 1 77 15 15 LYS H H 8.636 0.003 1 78 15 15 LYS HA H 4.946 0.02 1 79 15 15 LYS HB2 H 1.723 0.02 2 80 15 15 LYS HB3 H 1.440 0.002 2 81 15 15 LYS HG2 H 0.178 0.02 1 82 15 15 LYS HD2 H 0.555 0.02 1 83 15 15 LYS HE2 H 2.678 0.02 2 84 15 15 LYS HE3 H 2.574 0.02 2 85 15 15 LYS N N 110.722 0.026 1 86 16 16 TYR H H 8.998 0.016 1 87 16 16 TYR HA H 4.899 0.02 1 88 16 16 TYR HB2 H 2.300 0.02 2 89 16 16 TYR HB3 H 2.649 0.02 2 90 16 16 TYR HD1 H 6.270 0.02 1 91 16 16 TYR HD2 H 6.270 0.02 1 92 16 16 TYR HE1 H 5.760 0.02 1 93 16 16 TYR HE2 H 5.760 0.02 1 94 16 16 TYR N N 126.630 0.102 1 95 17 17 LYS H H 8.421 0.018 1 96 17 17 LYS HA H 4.406 0.002 1 97 17 17 LYS HB2 H 1.658 0.02 2 98 17 17 LYS HB3 H 1.442 0.02 2 99 17 17 LYS HG2 H 1.227 0.02 1 100 17 17 LYS N N 120.977 0.178 1 101 18 18 ASN H H 7.735 0.013 1 102 18 18 ASN HA H 4.102 0.02 1 103 18 18 ASN HB2 H 3.350 0.02 2 104 18 18 ASN HB3 H 2.583 0.02 2 105 18 18 ASN HD21 H 6.740 0.02 1 106 18 18 ASN HD22 H 7.353 0.02 1 107 18 18 ASN N N 122.224 0.136 1 108 19 19 ASP H H 8.238 0.002 1 109 19 19 ASP HA H 4.384 0.02 1 110 19 19 ASP HB2 H 2.681 0.02 2 111 19 19 ASP HB3 H 2.829 0.02 2 112 19 19 ASP N N 117.436 0.018 1 113 20 20 ALA H H 7.419 0.015 1 114 20 20 ALA HA H 4.409 0.02 1 115 20 20 ALA HB H 1.341 0.02 1 116 20 20 ALA N N 120.895 0.130 1 117 21 21 GLY H H 8.170 0.001 1 118 21 21 GLY HA2 H 4.079 0.02 2 119 21 21 GLY HA3 H 3.512 0.02 2 120 21 21 GLY N N 127.668 0.011 1 121 22 22 LYS H H 7.682 0.023 1 122 22 22 LYS HA H 4.309 0.02 1 123 22 22 LYS HB2 H 1.468 0.02 2 124 22 22 LYS HB3 H 1.581 0.02 2 125 22 22 LYS HG2 H 1.278 0.02 2 126 22 22 LYS HG3 H 1.182 0.02 2 127 22 22 LYS HE2 H 2.890 0.02 1 128 22 22 LYS N N 120.354 0.191 1 129 23 23 ASP H H 8.610 0.020 1 130 23 23 ASP HA H 4.256 0.02 1 131 23 23 ASP HB2 H 2.391 0.02 2 132 23 23 ASP HB3 H 1.851 0.02 2 133 23 23 ASP N N 126.398 0.246 1 134 24 24 THR H H 8.782 0.020 1 135 24 24 THR HA H 4.012 0.02 1 136 24 24 THR HB H 2.287 0.02 1 137 24 24 THR HG2 H 0.799 0.02 1 138 24 24 THR N N 122.770 0.155 1 139 25 25 PHE H H 8.328 0.021 1 140 25 25 PHE HA H 5.404 0.02 1 141 25 25 PHE HB2 H 2.684 0.02 1 142 25 25 PHE HD1 H 7.005 0.02 1 143 25 25 PHE HD2 H 7.005 0.02 1 144 25 25 PHE HE1 H 7.163 0.02 1 145 25 25 PHE HE2 H 7.163 0.02 1 146 25 25 PHE N N 122.423 0.161 1 147 26 26 ILE H H 9.138 0.016 1 148 26 26 ILE HA H 4.614 0.02 1 149 26 26 ILE HB H 1.800 0.02 1 150 26 26 ILE HG12 H 1.351 0.017 1 151 26 26 ILE HG2 H 0.833 0.02 1 152 26 26 ILE HD1 H 1.705 0.02 1 153 26 26 ILE N N 123.029 0.100 1 154 27 27 LYS H H 8.335 0.015 1 155 27 27 LYS HA H 4.163 0.002 1 156 27 27 LYS HB2 H 1.897 0.02 2 157 27 27 LYS HB3 H 1.731 0.02 2 158 27 27 LYS HG2 H 1.577 0.02 1 159 27 27 LYS HD2 H 1.689 0.02 1 160 27 27 LYS N N 127.077 0.112 1 161 28 28 CYS H H 8.618 0.015 1 162 28 28 CYS HA H 4.659 0.02 1 163 28 28 CYS HB2 H 3.290 0.02 2 164 28 28 CYS HB3 H 2.846 0.02 2 165 28 28 CYS N N 120.248 0.173 1 166 29 29 PRO HA H 4.426 0.02 1 167 29 29 PRO HB2 H 2.546 0.02 2 168 29 29 PRO HB3 H 1.532 0.02 2 169 29 29 PRO HG2 H 2.279 0.02 2 170 29 29 PRO HG3 H 2.140 0.02 2 171 29 29 PRO HD2 H 3.689 0.002 1 172 30 30 LYS H H 8.002 0.012 1 173 30 30 LYS HA H 3.949 0.02 1 174 30 30 LYS HB2 H 1.414 0.02 2 175 30 30 LYS HB3 H 1.560 0.02 2 176 30 30 LYS HG2 H 1.023 0.02 1 177 30 30 LYS N N 115.643 0.125 1 178 31 31 PHE H H 6.308 0.014 1 179 31 31 PHE HA H 4.504 0.02 1 180 31 31 PHE HB2 H 3.460 0.003 2 181 31 31 PHE HB3 H 2.514 0.005 2 182 31 31 PHE HE1 H 7.239 0.02 1 183 31 31 PHE HE2 H 7.239 0.02 1 184 31 31 PHE HZ H 7.430 0.02 1 185 31 31 PHE N N 116.470 0.114 1 186 32 32 ASP HA H 4.144 0.02 1 187 32 32 ASP HB2 H 2.599 0.02 1 188 33 33 ASN H H 8.564 0.002 1 189 33 33 ASN HA H 4.673 0.02 1 190 33 33 ASN HB2 H 3.134 0.02 2 191 33 33 ASN HB3 H 2.879 0.02 2 192 33 33 ASN HD21 H 6.798 0.02 1 193 33 33 ASN HD22 H 7.519 0.02 1 194 33 33 ASN N N 113.110 0.004 1 195 34 34 LYS H H 7.914 0.018 1 196 34 34 LYS HA H 4.984 0.02 1 197 34 34 LYS HB2 H 2.289 0.02 2 198 34 34 LYS HB3 H 1.600 0.02 2 199 34 34 LYS HG2 H 1.410 0.02 1 200 34 34 LYS HD2 H 1.825 0.02 1 201 34 34 LYS N N 120.347 0.186 1 202 35 35 LYS H H 7.005 0.012 1 203 35 35 LYS HA H 4.608 0.02 1 204 35 35 LYS HB2 H 1.793 0.02 2 205 35 35 LYS HB3 H 1.631 0.02 2 206 35 35 LYS HG2 H 0.819 0.02 1 207 35 35 LYS HD2 H 1.314 0.02 1 208 35 35 LYS N N 117.863 0.129 1 209 36 36 CYS H H 8.817 0.016 1 210 36 36 CYS HA H 4.857 0.02 1 211 36 36 CYS HB2 H 3.209 0.02 2 212 36 36 CYS HB3 H 2.959 0.02 2 213 36 36 CYS N N 118.915 0.131 1 214 37 37 THR H H 9.980 0.012 1 215 37 37 THR HA H 4.300 0.02 1 216 37 37 THR HG2 H 1.113 0.02 1 217 37 37 THR N N 121.008 0.120 1 218 38 38 LYS H H 7.287 0.012 1 219 38 38 LYS HA H 4.137 0.02 1 220 38 38 LYS HB2 H 1.760 0.02 2 221 38 38 LYS HB3 H 1.491 0.02 2 222 38 38 LYS HG2 H 1.264 0.02 1 223 38 38 LYS HD2 H 1.346 0.005 1 224 38 38 LYS HE2 H 2.921 0.02 1 225 38 38 LYS N N 122.326 0.134 1 226 39 39 ASP H H 8.817 0.014 1 227 39 39 ASP HA H 4.578 0.02 1 228 39 39 ASP HB2 H 2.600 0.02 2 229 39 39 ASP HB3 H 2.531 0.02 2 230 39 39 ASP N N 125.238 0.125 1 231 40 40 ASN H H 9.532 0.016 1 232 40 40 ASN HA H 4.272 0.02 1 233 40 40 ASN HB2 H 3.175 0.02 2 234 40 40 ASN HB3 H 3.070 0.02 2 235 40 40 ASN HD21 H 7.000 0.02 1 236 40 40 ASN HD22 H 7.557 0.02 1 237 40 40 ASN N N 114.713 0.142 1 238 41 41 ASN H H 7.742 0.013 1 239 41 41 ASN HA H 4.717 0.02 1 240 41 41 ASN HB2 H 2.835 0.02 2 241 41 41 ASN HB3 H 3.339 0.02 2 242 41 41 ASN HD21 H 7.572 0.02 1 243 41 41 ASN HD22 H 6.444 0.02 1 244 41 41 ASN N N 120.080 0.142 1 245 42 42 LYS H H 8.397 0.016 1 246 42 42 LYS HA H 4.346 0.005 1 247 42 42 LYS HB2 H 1.735 0.02 1 248 42 42 LYS HG2 H 1.356 0.019 2 249 42 42 LYS HG3 H 1.282 0.02 2 250 42 42 LYS N N 118.956 0.125 1 251 43 43 CYS H H 7.397 0.017 1 252 43 43 CYS HA H 5.335 0.02 1 253 43 43 CYS HB2 H 3.703 0.02 2 254 43 43 CYS HB3 H 2.664 0.02 2 255 43 43 CYS N N 112.235 0.209 1 256 44 44 THR H H 8.674 0.015 1 257 44 44 THR HA H 5.221 0.02 1 258 44 44 THR HB H 4.036 0.002 1 259 44 44 THR HG2 H 1.095 0.02 1 260 44 44 THR N N 112.586 0.092 1 261 45 45 VAL H H 8.555 0.016 1 262 45 45 VAL HA H 4.430 0.02 1 263 45 45 VAL HB H 1.202 0.002 1 264 45 45 VAL HG1 H 0.450 0.02 2 265 45 45 VAL HG2 H 0.419 0.02 2 266 45 45 VAL N N 121.814 0.171 1 267 46 46 ASP H H 8.519 0.017 1 268 46 46 ASP HA H 5.334 0.02 1 269 46 46 ASP HB2 H 2.402 0.02 2 270 46 46 ASP HB3 H 3.302 0.02 2 271 46 46 ASP N N 126.626 0.160 1 272 47 47 THR H H 9.116 0.015 1 273 47 47 THR HA H 4.187 0.02 1 274 47 47 THR HB H 4.589 0.002 1 275 47 47 THR HG2 H 1.296 0.02 1 276 47 47 THR N N 114.334 0.120 1 277 48 48 TYR H H 8.803 0.013 1 278 48 48 TYR HA H 4.374 0.02 1 279 48 48 TYR HB2 H 3.106 0.02 2 280 48 48 TYR HB3 H 2.872 0.02 2 281 48 48 TYR HD1 H 7.017 0.02 1 282 48 48 TYR HD2 H 7.017 0.02 1 283 48 48 TYR HE1 H 6.758 0.02 1 284 48 48 TYR HE2 H 6.758 0.02 1 285 48 48 TYR N N 124.010 0.151 1 286 49 49 ASN H H 7.433 0.011 1 287 49 49 ASN HA H 4.475 0.02 1 288 49 49 ASN HB2 H 2.475 0.02 2 289 49 49 ASN HB3 H 2.739 0.02 2 290 49 49 ASN HD21 H 6.695 0.02 1 291 49 49 ASN HD22 H 7.593 0.02 1 292 49 49 ASN N N 113.668 0.121 1 293 50 50 ASN H H 7.863 0.016 1 294 50 50 ASN HA H 4.199 0.02 1 295 50 50 ASN HB2 H 2.925 0.02 2 296 50 50 ASN HB3 H 2.690 0.02 2 297 50 50 ASN HD21 H 6.586 0.02 1 298 50 50 ASN HD22 H 7.387 0.02 1 299 50 50 ASN N N 117.403 0.152 1 300 51 51 ALA H H 7.853 0.014 1 301 51 51 ALA HA H 4.437 0.02 1 302 51 51 ALA HB H 1.294 0.02 1 303 51 51 ALA N N 121.102 0.133 1 304 52 52 VAL H H 8.297 0.018 1 305 52 52 VAL HA H 4.875 0.02 1 306 52 52 VAL HB H 1.929 0.02 1 307 52 52 VAL HG1 H 0.998 0.02 2 308 52 52 VAL HG2 H 0.916 0.02 2 309 52 52 VAL N N 126.326 0.124 1 310 53 53 ASP H H 8.519 0.016 1 311 53 53 ASP HA H 4.795 0.02 1 312 53 53 ASP HB2 H 2.816 0.02 2 313 53 53 ASP HB3 H 2.310 0.02 2 314 53 53 ASP N N 125.100 0.161 1 315 54 54 CYS H H 8.609 0.019 1 316 54 54 CYS HA H 4.678 0.02 1 317 54 54 CYS HB2 H 3.496 0.001 1 318 54 54 CYS N N 126.377 0.247 1 319 55 55 ASP H H 7.579 0.015 1 320 55 55 ASP HA H 4.861 0.02 1 321 55 55 ASP HB2 H 2.688 0.02 1 322 55 55 ASP N N 128.711 0.095 1 stop_ save_