data_19657 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Penicillium Antifungal Protein PAF ; _BMRB_accession_number 19657 _BMRB_flat_file_name bmr19657.str _Entry_type original _Submission_date 2013-12-05 _Accession_date 2013-12-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Re-refined structure of Penicillium Antifungal Protein (PAF).' 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" 303 "13C chemical shifts" 203 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-08 original author . stop_ _Original_release_date 2014-12-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Analysis of Constrained Cold and Heat Unfolding of the Antifungal Disulfide Protein PAF: 15N-CEST Reveals Hidden Conformers' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fizil Adam . . 2 Gaspari Zoltan . . 3 Barna Terezia . . 4 Marx Florentine . . 5 Batta Gyula . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Penicillium Antifungal Protein PAF' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Penicillium Antifungal Protein PAF' $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 'all disulfide bound' _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 2014-12-21 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16087 PAF 100.00 55 100.00 100.00 1.65e-27 PDB 2KCN "Solution Structure Of The Antifungal Protein Paf From Penicillium Chrysogenum" 100.00 55 100.00 100.00 1.65e-27 PDB 2MHV "Solution Structure Of Penicillium Antifungal Protein Paf" 100.00 55 100.00 100.00 1.65e-27 EMBL CAP86946 "Pc24g00380 [Penicillium rubens Wisconsin 54-1255]" 100.00 92 100.00 100.00 8.34e-29 EMBL CDM32600 "Antifungal protein [Penicillium roqueforti FM164]" 100.00 92 100.00 100.00 8.34e-29 GB AAA92718 "antifungal protein [Penicillium chrysogenum]" 100.00 92 100.00 100.00 8.34e-29 GB ABE96639 "antifungal protein [Penicillium chrysogenum]" 100.00 92 100.00 100.00 8.34e-29 GB ABE96640 "antifungal protein [Penicillium chrysogenum]" 100.00 92 100.00 100.00 8.34e-29 PRF 2204241A "paf gene" 100.00 92 100.00 100.00 8.34e-29 REF XP_002566698 "Pc24g00380 [Penicillium rubens Wisconsin 54-1255]" 100.00 92 100.00 100.00 8.34e-29 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Details $entity ascomycetes 5076 Eukaryota Fungi Penicillium chrysogenum 'Penicillium chrysogenum' 'The natural source of PAF is not E. coli, but 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 _Details $entity 'purified from the natural source' . Escherichia coli 'Penicillium chrysogenum' . 'The host organism is Penicillium chrysogenum.' 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 10 mM 'natural abundance' 'sodium chloride' 40 mM 'natural abundance' entity 1.7 mM '[U-99% 13C; U-99% 15N]' 'sodium azide' 0.6 mM 'natural abundance' H2O 10 % 'natural abundance' D2O 5 % '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, Mumenthaler and Wuthrich' . . 'Herrmann, Guntert and Wuthrich' . . 'Keller 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 'for the acquisition of spectra for chemical shift assignment' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'for the acquisition of 13C-edited and 15N-edited NOESY spectra' 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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_16 _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' 0.025 0.1 M pH 6.0 0.1 pH pressure 1 . atm temperature 298 0.1 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 $CYANA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D 1H-15N TOCSY' '3D HCCH-COSY' 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 'Penicillium Antifungal Protein PAF' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 3.879 0.020 1 2 1 1 ALA HB H 1.255 0.020 1 3 1 1 ALA CA C 51.812 0.300 1 4 1 1 ALA CB C 19.757 0.300 1 5 2 2 LYS H H 8.180 0.020 1 6 2 2 LYS HA H 5.249 0.020 1 7 2 2 LYS HB2 H 1.559 0.020 2 8 2 2 LYS HB3 H 1.444 0.020 2 9 2 2 LYS HG2 H 1.244 0.020 2 10 2 2 LYS HG3 H 1.144 0.020 2 11 2 2 LYS HE2 H 2.877 0.020 2 12 2 2 LYS HE3 H 2.818 0.020 2 13 2 2 LYS C C 175.562 0.300 1 14 2 2 LYS CA C 54.839 0.300 1 15 2 2 LYS CB C 34.358 0.300 1 16 2 2 LYS CG C 25.085 0.300 1 17 2 2 LYS CE C 42.023 0.300 1 18 2 2 LYS N N 119.803 0.300 1 19 3 3 TYR H H 8.951 0.020 1 20 3 3 TYR HA H 4.796 0.020 1 21 3 3 TYR HB2 H 2.794 0.020 2 22 3 3 TYR HB3 H 1.828 0.020 2 23 3 3 TYR HD1 H 6.890 0.020 3 24 3 3 TYR HD2 H 6.890 0.020 3 25 3 3 TYR HE1 H 6.736 0.020 3 26 3 3 TYR HE2 H 6.736 0.020 3 27 3 3 TYR C C 175.173 0.300 1 28 3 3 TYR CA C 56.391 0.300 1 29 3 3 TYR CB C 42.340 0.300 1 30 3 3 TYR N N 122.744 0.300 1 31 4 4 THR H H 8.870 0.020 1 32 4 4 THR HA H 5.012 0.020 1 33 4 4 THR HB H 4.057 0.020 1 34 4 4 THR HG2 H 1.294 0.020 1 35 4 4 THR C C 174.139 0.300 1 36 4 4 THR CA C 61.458 0.300 1 37 4 4 THR CB C 70.487 0.300 1 38 4 4 THR N N 117.010 0.300 1 39 5 5 GLY H H 9.116 0.020 1 40 5 5 GLY HA2 H 4.624 0.020 2 41 5 5 GLY HA3 H 3.976 0.020 2 42 5 5 GLY C C 174.155 0.300 1 43 5 5 GLY CA C 44.716 0.300 1 44 5 5 GLY N N 115.340 0.300 1 45 6 6 LYS H H 8.408 0.020 1 46 6 6 LYS HA H 5.389 0.020 1 47 6 6 LYS HB2 H 1.560 0.020 2 48 6 6 LYS HB3 H 1.560 0.020 2 49 6 6 LYS HG2 H 1.366 0.020 2 50 6 6 LYS HG3 H 1.306 0.020 2 51 6 6 LYS HE2 H 2.906 0.020 2 52 6 6 LYS HE3 H 2.906 0.020 2 53 6 6 LYS C C 176.812 0.300 1 54 6 6 LYS CA C 54.294 0.300 1 55 6 6 LYS CB C 37.647 0.300 1 56 6 6 LYS CG C 29.353 0.300 1 57 6 6 LYS CD C 25.153 0.300 1 58 6 6 LYS CE C 42.158 0.300 1 59 6 6 LYS N N 121.120 0.300 1 60 7 7 CYS H H 9.795 0.020 1 61 7 7 CYS HA H 6.332 0.020 1 62 7 7 CYS HB2 H 3.350 0.020 2 63 7 7 CYS HB3 H 2.861 0.020 2 64 7 7 CYS C C 172.285 0.300 1 65 7 7 CYS CA C 53.060 0.300 1 66 7 7 CYS CB C 45.295 0.300 1 67 7 7 CYS N N 122.530 0.300 1 68 8 8 THR H H 8.630 0.020 1 69 8 8 THR HA H 4.690 0.020 1 70 8 8 THR HB H 4.112 0.020 1 71 8 8 THR HG2 H 1.271 0.020 1 72 8 8 THR C C 174.698 0.300 1 73 8 8 THR CA C 59.941 0.300 1 74 8 8 THR CB C 71.258 0.300 1 75 8 8 THR CG2 C 21.917 0.300 1 76 8 8 THR N N 112.909 0.300 1 77 9 9 LYS H H 8.916 0.020 1 78 9 9 LYS HA H 3.558 0.020 1 79 9 9 LYS HB2 H 1.718 0.020 2 80 9 9 LYS HB3 H 1.197 0.020 2 81 9 9 LYS HG2 H 1.239 0.020 2 82 9 9 LYS HG3 H 1.239 0.020 2 83 9 9 LYS HD2 H 1.463 0.020 2 84 9 9 LYS HD3 H 1.463 0.020 2 85 9 9 LYS HE2 H 2.873 0.020 2 86 9 9 LYS HE3 H 2.873 0.020 2 87 9 9 LYS C C 179.347 0.300 1 88 9 9 LYS CA C 59.846 0.300 1 89 9 9 LYS CB C 33.729 0.300 1 90 9 9 LYS CG C 24.359 0.300 1 91 9 9 LYS CD C 29.548 0.300 1 92 9 9 LYS CE C 41.971 0.300 1 93 9 9 LYS N N 127.151 0.300 1 94 10 10 SER H H 9.391 0.020 1 95 10 10 SER HB2 H 3.869 0.020 2 96 10 10 SER HB3 H 3.869 0.020 2 97 10 10 SER C C 178.824 0.300 1 98 10 10 SER CA C 61.695 0.300 1 99 10 10 SER N N 116.323 0.300 1 100 11 11 LYS H H 7.079 0.020 1 101 11 11 LYS HA H 4.151 0.020 1 102 11 11 LYS HB2 H 1.670 0.020 2 103 11 11 LYS HB3 H 1.357 0.020 2 104 11 11 LYS C C 175.677 0.300 1 105 11 11 LYS CA C 56.012 0.300 1 106 11 11 LYS CB C 33.200 0.300 1 107 11 11 LYS CG C 24.818 0.300 1 108 11 11 LYS CD C 29.136 0.300 1 109 11 11 LYS CE C 41.902 0.300 1 110 11 11 LYS N N 116.908 0.300 1 111 12 12 ASN H H 7.589 0.020 1 112 12 12 ASN HA H 4.585 0.020 1 113 12 12 ASN HB2 H 3.169 0.020 2 114 12 12 ASN HB3 H 2.245 0.020 2 115 12 12 ASN HD21 H 6.974 0.020 2 116 12 12 ASN HD22 H 6.166 0.020 2 117 12 12 ASN C C 174.061 0.300 1 118 12 12 ASN CA C 53.524 0.300 1 119 12 12 ASN CB C 37.133 0.300 1 120 12 12 ASN N N 120.313 0.300 1 121 12 12 ASN ND2 N 110.413 0.300 1 122 13 13 GLU H H 7.237 0.020 1 123 13 13 GLU HA H 4.874 0.020 1 124 13 13 GLU HB2 H 1.723 0.020 2 125 13 13 GLU HB3 H 1.723 0.020 2 126 13 13 GLU HG2 H 2.061 0.020 2 127 13 13 GLU HG3 H 1.934 0.020 2 128 13 13 GLU C C 173.579 0.300 1 129 13 13 GLU CA C 54.679 0.300 1 130 13 13 GLU CB C 36.423 0.300 1 131 13 13 GLU CG C 41.010 0.300 1 132 13 13 GLU N N 114.653 0.300 1 133 14 14 CYS H H 9.637 0.020 1 134 14 14 CYS HA H 4.632 0.020 1 135 14 14 CYS HB2 H 2.873 0.020 2 136 14 14 CYS HB3 H 2.577 0.020 2 137 14 14 CYS C C 171.550 0.300 1 138 14 14 CYS CA C 53.764 0.300 1 139 14 14 CYS CB C 42.192 0.300 1 140 14 14 CYS N N 123.273 0.300 1 141 15 15 LYS H H 8.620 0.020 1 142 15 15 LYS HA H 4.928 0.020 1 143 15 15 LYS HB2 H 1.715 0.020 2 144 15 15 LYS HB3 H 1.435 0.020 2 145 15 15 LYS HE2 H 2.645 0.020 2 146 15 15 LYS HE3 H 2.645 0.020 2 147 15 15 LYS C C 175.305 0.300 1 148 15 15 LYS CA C 54.085 0.300 1 149 15 15 LYS CB C 34.122 0.300 1 150 15 15 LYS CE C 43.238 0.300 1 151 15 15 LYS N N 130.712 0.300 1 152 16 16 TYR H H 8.993 0.020 1 153 16 16 TYR HA H 4.905 0.020 1 154 16 16 TYR HB2 H 2.670 0.020 2 155 16 16 TYR HB3 H 2.298 0.020 2 156 16 16 TYR HD1 H 6.312 0.020 3 157 16 16 TYR HD2 H 6.312 0.020 3 158 16 16 TYR HE1 H 6.755 0.020 3 159 16 16 TYR HE2 H 6.755 0.020 3 160 16 16 TYR C C 171.574 0.300 1 161 16 16 TYR CA C 54.743 0.300 1 162 16 16 TYR CB C 41.129 0.300 1 163 16 16 TYR N N 126.641 0.300 1 164 17 17 LYS H H 8.414 0.020 1 165 17 17 LYS HA H 4.414 0.020 1 166 17 17 LYS HB2 H 1.667 0.020 2 167 17 17 LYS HB3 H 1.430 0.020 2 168 17 17 LYS HG2 H 1.209 0.020 2 169 17 17 LYS HG3 H 1.209 0.020 2 170 17 17 LYS HD2 H 1.558 0.020 2 171 17 17 LYS HD3 H 1.558 0.020 2 172 17 17 LYS HE2 H 2.877 0.020 2 173 17 17 LYS HE3 H 2.877 0.020 2 174 17 17 LYS C C 176.036 0.300 1 175 17 17 LYS CA C 54.344 0.300 1 176 17 17 LYS CB C 33.544 0.300 1 177 17 17 LYS CG C 24.683 0.300 1 178 17 17 LYS CD C 29.136 0.300 1 179 17 17 LYS CE C 41.414 0.300 1 180 17 17 LYS N N 120.730 0.300 1 181 18 18 ASN H H 7.729 0.020 1 182 18 18 ASN HA H 4.096 0.020 1 183 18 18 ASN HB2 H 3.359 0.020 2 184 18 18 ASN HB3 H 2.581 0.020 2 185 18 18 ASN HD21 H 7.354 0.020 2 186 18 18 ASN HD22 H 6.734 0.020 2 187 18 18 ASN C C 176.640 0.300 1 188 18 18 ASN CA C 50.808 0.300 1 189 18 18 ASN CB C 37.793 0.300 1 190 18 18 ASN N N 122.104 0.300 1 191 18 18 ASN ND2 N 110.886 0.300 1 192 19 19 ASP H H 8.231 0.020 1 193 19 19 ASP HA H 4.373 0.020 1 194 19 19 ASP HB2 H 2.833 0.020 2 195 19 19 ASP HB3 H 2.687 0.020 2 196 19 19 ASP C C 176.579 0.300 1 197 19 19 ASP CA C 56.915 0.300 1 198 19 19 ASP CB C 40.009 0.300 1 199 19 19 ASP N N 117.316 0.300 1 200 20 20 ALA H H 7.413 0.020 1 201 20 20 ALA HA H 4.395 0.020 1 202 20 20 ALA HB H 1.337 0.020 1 203 20 20 ALA C C 177.504 0.300 1 204 20 20 ALA CA C 51.415 0.300 1 205 20 20 ALA CB C 18.663 0.300 1 206 20 20 ALA N N 120.814 0.300 1 207 21 21 GLY H H 8.162 0.020 1 208 21 21 GLY HA2 H 4.064 0.020 2 209 21 21 GLY HA3 H 3.498 0.020 2 210 21 21 GLY C C 173.665 0.300 1 211 21 21 GLY CA C 45.477 0.300 1 212 21 21 GLY N N 107.585 0.300 1 213 22 22 LYS H H 7.676 0.020 1 214 22 22 LYS HA H 4.317 0.020 1 215 22 22 LYS HB2 H 1.564 0.020 2 216 22 22 LYS HB3 H 1.476 0.020 2 217 22 22 LYS HG2 H 1.258 0.020 2 218 22 22 LYS HG3 H 1.165 0.020 2 219 22 22 LYS HE2 H 2.892 0.020 2 220 22 22 LYS HE3 H 2.892 0.020 2 221 22 22 LYS C C 176.726 0.300 1 222 22 22 LYS CA C 54.086 0.300 1 223 22 22 LYS CB C 33.226 0.300 1 224 22 22 LYS CG C 28.596 0.300 1 225 22 22 LYS CD C 24.278 0.300 1 226 22 22 LYS N N 120.322 0.300 1 227 23 23 ASP H H 8.619 0.020 1 228 23 23 ASP HA H 4.262 0.020 1 229 23 23 ASP HB2 H 2.394 0.020 2 230 23 23 ASP HB3 H 1.858 0.020 2 231 23 23 ASP C C 175.041 0.300 1 232 23 23 ASP CA C 55.623 0.300 1 233 23 23 ASP CB C 40.773 0.300 1 234 23 23 ASP N N 126.455 0.300 1 235 24 24 THR H H 8.773 0.020 1 236 24 24 THR HA H 4.009 0.020 1 237 24 24 THR HB H 2.281 0.020 1 238 24 24 THR HG1 H 4.695 0.020 1 239 24 24 THR HG2 H 0.803 0.020 1 240 24 24 THR C C 170.212 0.300 1 241 24 24 THR CA C 61.873 0.300 1 242 24 24 THR CB C 70.635 0.300 1 243 24 24 THR N N 122.762 0.300 1 244 25 25 PHE H H 8.314 0.020 1 245 25 25 PHE HA H 5.382 0.020 1 246 25 25 PHE HB2 H 2.654 0.020 2 247 25 25 PHE HB3 H 2.654 0.020 2 248 25 25 PHE HD1 H 6.993 0.020 3 249 25 25 PHE HD2 H 6.993 0.020 3 250 25 25 PHE HE1 H 7.147 0.020 3 251 25 25 PHE HE2 H 7.147 0.020 3 252 25 25 PHE C C 175.431 0.300 1 253 25 25 PHE CA C 56.247 0.300 1 254 25 25 PHE CB C 41.895 0.300 1 255 25 25 PHE N N 122.224 0.300 1 256 26 26 ILE H H 9.093 0.020 1 257 26 26 ILE HA H 4.616 0.020 1 258 26 26 ILE HB H 1.805 0.020 1 259 26 26 ILE C C 173.023 0.300 1 260 26 26 ILE CA C 59.494 0.300 1 261 26 26 ILE CB C 42.125 0.300 1 262 26 26 ILE CG1 C 28.341 0.300 1 263 26 26 ILE CG2 C 21.191 0.300 1 264 26 26 ILE CD1 C 16.805 0.300 1 265 26 26 ILE N N 123.050 0.300 1 266 27 27 LYS H H 8.309 0.020 1 267 27 27 LYS HA H 4.191 0.020 1 268 27 27 LYS HB2 H 1.980 0.020 2 269 27 27 LYS HB3 H 1.744 0.020 2 270 27 27 LYS HG2 H 1.623 0.020 2 271 27 27 LYS HG3 H 1.565 0.020 2 272 27 27 LYS HD2 H 1.696 0.020 2 273 27 27 LYS HD3 H 1.696 0.020 2 274 27 27 LYS HE2 H 2.999 0.020 2 275 27 27 LYS HE3 H 2.999 0.020 2 276 27 27 LYS C C 177.201 0.300 1 277 27 27 LYS CA C 57.816 0.300 1 278 27 27 LYS CB C 32.230 0.300 1 279 27 27 LYS CG C 24.782 0.300 1 280 27 27 LYS CD C 28.771 0.300 1 281 27 27 LYS CE C 42.158 0.300 1 282 27 27 LYS N N 126.928 0.300 1 283 28 28 CYS H H 8.414 0.020 1 284 28 28 CYS HA H 4.572 0.020 1 285 28 28 CYS HB2 H 3.140 0.020 2 286 28 28 CYS HB3 H 2.809 0.020 2 287 28 28 CYS C C 171.937 0.300 1 288 28 28 CYS CA C 55.191 0.300 1 289 28 28 CYS CB C 41.237 0.300 1 290 28 28 CYS N N 119.357 0.300 1 291 30 30 LYS H H 8.004 0.020 1 292 30 30 LYS HA H 3.956 0.020 1 293 30 30 LYS HB2 H 1.535 0.020 2 294 30 30 LYS HB3 H 1.439 0.020 2 295 30 30 LYS HG2 H 0.974 0.020 2 296 30 30 LYS HG3 H 0.974 0.020 2 297 30 30 LYS HE2 H 2.805 0.020 2 298 30 30 LYS HE3 H 2.805 0.020 2 299 30 30 LYS C C 176.469 0.300 1 300 30 30 LYS CA C 56.147 0.300 1 301 30 30 LYS CB C 32.740 0.300 1 302 30 30 LYS CG C 24.106 0.300 1 303 30 30 LYS CD C 29.109 0.300 1 304 30 30 LYS CE C 41.819 0.300 1 305 30 30 LYS N N 116.481 0.300 1 306 31 31 PHE H H 6.424 0.020 1 307 31 31 PHE HA H 4.477 0.020 1 308 31 31 PHE HB2 H 3.428 0.020 2 309 31 31 PHE HB3 H 2.556 0.020 2 310 31 31 PHE HE1 H 7.226 0.020 3 311 31 31 PHE HE2 H 7.226 0.020 3 312 31 31 PHE C C 176.168 0.300 1 313 31 31 PHE CA C 56.694 0.300 1 314 31 31 PHE CB C 40.293 0.300 1 315 31 31 PHE N N 116.963 0.300 1 316 32 32 ASP H H 8.800 0.020 1 317 32 32 ASP HA H 4.136 0.020 1 318 32 32 ASP HB2 H 2.594 0.020 2 319 32 32 ASP HB3 H 2.556 0.020 2 320 32 32 ASP C C 176.338 0.300 1 321 32 32 ASP CA C 57.443 0.300 1 322 32 32 ASP CB C 40.542 0.300 1 323 32 32 ASP N N 121.612 0.300 1 324 33 33 ASN H H 8.455 0.020 1 325 33 33 ASN HA H 4.563 0.020 1 326 33 33 ASN HB2 H 3.050 0.020 2 327 33 33 ASN HB3 H 2.841 0.020 2 328 33 33 ASN HD21 H 7.541 0.020 2 329 33 33 ASN HD22 H 6.757 0.020 2 330 33 33 ASN C C 175.306 0.300 1 331 33 33 ASN CA C 54.012 0.300 1 332 33 33 ASN CB C 37.404 0.300 1 333 33 33 ASN N N 113.168 0.300 1 334 33 33 ASN ND2 N 112.018 0.300 1 335 34 34 LYS H H 7.676 0.020 1 336 34 34 LYS HA H 4.864 0.020 1 337 34 34 LYS HB2 H 2.221 0.020 2 338 34 34 LYS HB3 H 1.545 0.020 2 339 34 34 LYS HG2 H 1.409 0.020 2 340 34 34 LYS HG3 H 1.409 0.020 2 341 34 34 LYS HE2 H 2.640 0.020 2 342 34 34 LYS HE3 H 2.640 0.020 2 343 34 34 LYS C C 174.316 0.300 1 344 34 34 LYS CA C 54.798 0.300 1 345 34 34 LYS CB C 35.463 0.300 1 346 34 34 LYS CG C 24.579 0.300 1 347 34 34 LYS CD C 29.109 0.300 1 348 34 34 LYS CE C 42.089 0.300 1 349 34 34 LYS N N 117.622 0.300 1 350 35 35 LYS H H 6.927 0.020 1 351 35 35 LYS HA H 4.499 0.020 1 352 35 35 LYS HB2 H 1.665 0.020 2 353 35 35 LYS HB3 H 1.665 0.020 2 354 35 35 LYS HG2 H 0.931 0.020 2 355 35 35 LYS HG3 H 0.931 0.020 2 356 35 35 LYS HD2 H 1.467 0.020 2 357 35 35 LYS HD3 H 1.467 0.020 2 358 35 35 LYS HE2 H 2.810 0.020 2 359 35 35 LYS HE3 H 2.810 0.020 2 360 35 35 LYS C C 174.783 0.300 1 361 35 35 LYS CA C 54.805 0.300 1 362 35 35 LYS CB C 33.425 0.300 1 363 35 35 LYS CG C 23.227 0.300 1 364 35 35 LYS CD C 29.582 0.300 1 365 35 35 LYS CE C 41.008 0.300 1 366 35 35 LYS N N 116.880 0.300 1 367 36 36 CYS H H 8.572 0.020 1 368 36 36 CYS HA H 4.687 0.020 1 369 36 36 CYS HB2 H 3.238 0.020 2 370 36 36 CYS HB3 H 2.949 0.020 2 371 36 36 CYS C C 177.559 0.300 1 372 36 36 CYS CA C 56.006 0.300 1 373 36 36 CYS CB C 41.353 0.300 1 374 36 36 CYS N N 117.678 0.300 1 375 37 37 THR H H 10.105 0.020 1 376 37 37 THR HA H 4.219 0.020 1 377 37 37 THR HB H 3.896 0.020 1 378 37 37 THR HG2 H 1.181 0.020 1 379 37 37 THR C C 175.215 0.300 1 380 37 37 THR CA C 63.128 0.300 1 381 37 37 THR CB C 70.885 0.300 1 382 37 37 THR CG2 C 21.947 0.300 1 383 37 37 THR N N 121.872 0.300 1 384 38 38 LYS H H 7.258 0.020 1 385 38 38 LYS HA H 4.155 0.020 1 386 38 38 LYS HB2 H 1.714 0.020 2 387 38 38 LYS HB3 H 1.512 0.020 2 388 38 38 LYS HG2 H 1.368 0.020 2 389 38 38 LYS HG3 H 1.368 0.020 2 390 38 38 LYS HD2 H 1.216 0.020 2 391 38 38 LYS HD3 H 1.216 0.020 2 392 38 38 LYS HE2 H 2.900 0.020 2 393 38 38 LYS HE3 H 2.900 0.020 2 394 38 38 LYS C C 173.363 0.300 1 395 38 38 LYS CA C 56.515 0.300 1 396 38 38 LYS CB C 35.149 0.300 1 397 38 38 LYS CG C 24.733 0.300 1 398 38 38 LYS CD C 29.347 0.300 1 399 38 38 LYS CE C 40.532 0.300 1 400 38 38 LYS N N 122.020 0.300 1 401 39 39 ASP H H 8.783 0.020 1 402 39 39 ASP HA H 4.577 0.020 1 403 39 39 ASP HB2 H 2.535 0.020 2 404 39 39 ASP HB3 H 2.535 0.020 2 405 39 39 ASP C C 177.718 0.300 1 406 39 39 ASP CA C 56.683 0.300 1 407 39 39 ASP CB C 40.104 0.300 1 408 39 39 ASP N N 124.776 0.300 1 409 40 40 ASN H H 9.467 0.020 1 410 40 40 ASN HA H 4.262 0.020 1 411 40 40 ASN HB2 H 3.174 0.020 2 412 40 40 ASN HB3 H 3.064 0.020 2 413 40 40 ASN HD21 H 7.549 0.020 2 414 40 40 ASN HD22 H 6.986 0.020 2 415 40 40 ASN C C 174.180 0.300 1 416 40 40 ASN CA C 55.625 0.300 1 417 40 40 ASN CB C 36.830 0.300 1 418 40 40 ASN N N 114.764 0.300 1 419 40 40 ASN ND2 N 114.202 0.300 1 420 41 41 ASN H H 7.729 0.020 1 421 41 41 ASN HA H 4.675 0.020 1 422 41 41 ASN HB2 H 3.313 0.020 2 423 41 41 ASN HB3 H 2.909 0.020 2 424 41 41 ASN HD21 H 7.597 0.020 2 425 41 41 ASN HD22 H 6.353 0.020 2 426 41 41 ASN C C 174.614 0.300 1 427 41 41 ASN CA C 52.018 0.300 1 428 41 41 ASN CB C 39.048 0.300 1 429 41 41 ASN N N 120.183 0.300 1 430 41 41 ASN ND2 N 111.215 0.300 1 431 42 42 LYS H H 8.496 0.020 1 432 42 42 LYS HA H 4.355 0.020 1 433 42 42 LYS HB2 H 1.750 0.020 2 434 42 42 LYS HB3 H 1.750 0.020 2 435 42 42 LYS HG2 H 1.398 0.020 2 436 42 42 LYS HG3 H 1.270 0.020 2 437 42 42 LYS HD2 H 1.570 0.020 2 438 42 42 LYS HD3 H 1.570 0.020 2 439 42 42 LYS HE2 H 2.844 0.020 2 440 42 42 LYS HE3 H 2.844 0.020 2 441 42 42 LYS CA C 57.200 0.300 1 442 42 42 LYS CB C 33.277 0.300 1 443 42 42 LYS CG C 24.981 0.300 1 444 42 42 LYS CD C 29.595 0.300 1 445 42 42 LYS CE C 41.898 0.300 1 446 42 42 LYS N N 119.700 0.300 1 447 43 43 CYS H H 7.542 0.020 1 448 43 43 CYS HA H 5.344 0.020 1 449 43 43 CYS HB2 H 3.658 0.020 2 450 43 43 CYS HB3 H 2.956 0.020 2 451 43 43 CYS C C 172.375 0.300 1 452 43 43 CYS CA C 53.541 0.300 1 453 43 43 CYS N N 113.920 0.300 1 454 44 44 THR H H 8.987 0.020 1 455 44 44 THR HA H 5.229 0.020 1 456 44 44 THR HB H 3.990 0.020 1 457 44 44 THR HG2 H 1.077 0.020 1 458 44 44 THR C C 172.643 0.300 1 459 44 44 THR CA C 59.958 0.300 1 460 44 44 THR CB C 72.257 0.300 1 461 44 44 THR CG2 C 21.136 0.300 1 462 44 44 THR N N 113.141 0.300 1 463 45 45 VAL H H 8.571 0.020 1 464 45 45 VAL HA H 4.487 0.020 1 465 45 45 VAL HB H 1.197 0.020 1 466 45 45 VAL HG1 H 0.456 0.020 2 467 45 45 VAL HG2 H 0.427 0.020 2 468 45 45 VAL C C 173.832 0.300 1 469 45 45 VAL CA C 60.719 0.300 1 470 45 45 VAL CB C 36.034 0.300 1 471 45 45 VAL CG1 C 21.643 0.300 2 472 45 45 VAL CG2 C 19.735 0.300 2 473 45 45 VAL N N 121.909 0.300 1 474 46 46 ASP H H 8.566 0.020 1 475 46 46 ASP HA H 5.327 0.020 1 476 46 46 ASP HB2 H 3.308 0.020 2 477 46 46 ASP HB3 H 2.371 0.020 2 478 46 46 ASP C C 178.280 0.300 1 479 46 46 ASP CA C 51.905 0.300 1 480 46 46 ASP CB C 42.701 0.300 1 481 46 46 ASP N N 126.446 0.300 1 482 47 47 THR H H 9.087 0.020 1 483 47 47 THR HA H 4.185 0.020 1 484 47 47 THR HB H 4.584 0.020 1 485 47 47 THR HG1 H 4.702 0.020 1 486 47 47 THR HG2 H 1.282 0.020 1 487 47 47 THR C C 175.972 0.300 1 488 47 47 THR CA C 63.209 0.300 1 489 47 47 THR CB C 69.232 0.300 1 490 47 47 THR CG2 C 21.887 0.300 1 491 47 47 THR N N 114.273 0.300 1 492 48 48 TYR H H 8.818 0.020 1 493 48 48 TYR HA H 4.393 0.020 1 494 48 48 TYR HB2 H 3.099 0.020 2 495 48 48 TYR HB3 H 2.887 0.020 2 496 48 48 TYR HD1 H 7.009 0.020 3 497 48 48 TYR HD2 H 7.009 0.020 3 498 48 48 TYR HE1 H 6.722 0.020 3 499 48 48 TYR HE2 H 6.722 0.020 3 500 48 48 TYR HH H 9.074 0.020 1 501 48 48 TYR C C 176.426 0.300 1 502 48 48 TYR CA C 60.269 0.300 1 503 48 48 TYR CB C 38.467 0.300 1 504 48 48 TYR N N 123.848 0.300 1 505 49 49 ASN H H 7.460 0.020 1 506 49 49 ASN HA H 4.465 0.020 1 507 49 49 ASN HB2 H 2.734 0.020 2 508 49 49 ASN HB3 H 2.483 0.020 2 509 49 49 ASN HD21 H 7.596 0.020 2 510 49 49 ASN HD22 H 6.713 0.020 2 511 49 49 ASN C C 175.006 0.300 1 512 49 49 ASN CA C 51.881 0.300 1 513 49 49 ASN CB C 37.134 0.300 1 514 49 49 ASN N N 113.642 0.300 1 515 49 49 ASN ND2 N 110.427 0.300 1 516 50 50 ASN H H 7.886 0.020 1 517 50 50 ASN HA H 4.190 0.020 1 518 50 50 ASN HB2 H 2.912 0.020 2 519 50 50 ASN HB3 H 2.702 0.020 2 520 50 50 ASN C C 173.231 0.300 1 521 50 50 ASN CA C 54.313 0.300 1 522 50 50 ASN CB C 36.852 0.300 1 523 50 50 ASN N N 117.167 0.300 1 524 51 51 ALA H H 7.843 0.020 1 525 51 51 ALA HA H 4.432 0.020 1 526 51 51 ALA HB H 1.293 0.020 1 527 51 51 ALA C C 176.652 0.300 1 528 51 51 ALA CA C 52.253 0.300 1 529 51 51 ALA CB C 20.338 0.300 1 530 51 51 ALA N N 121.083 0.300 1 531 52 52 VAL H H 8.241 0.020 1 532 52 52 VAL HA H 4.899 0.020 1 533 52 52 VAL HB H 1.910 0.020 1 534 52 52 VAL HG1 H 0.973 0.020 2 535 52 52 VAL HG2 H 0.886 0.020 2 536 52 52 VAL C C 174.099 0.300 1 537 52 52 VAL CA C 60.544 0.300 1 538 52 52 VAL CB C 35.019 0.300 1 539 52 52 VAL CG1 C 22.027 0.300 2 540 52 52 VAL CG2 C 21.153 0.300 2 541 52 52 VAL N N 125.592 0.300 1 542 53 53 ASP H H 8.613 0.020 1 543 53 53 ASP HA H 4.923 0.020 1 544 53 53 ASP HB2 H 2.627 0.020 2 545 53 53 ASP HB3 H 2.400 0.020 2 546 53 53 ASP C C 174.964 0.300 1 547 53 53 ASP CA C 52.981 0.300 1 548 53 53 ASP CB C 43.412 0.300 1 549 53 53 ASP N N 125.731 0.300 1 550 54 54 CYS H H 8.627 0.020 1 551 54 54 CYS HA H 4.634 0.020 1 552 54 54 CYS HB2 H 3.478 0.020 2 553 54 54 CYS HB3 H 3.403 0.020 2 554 54 54 CYS C C 170.340 0.300 1 555 54 54 CYS CA C 53.697 0.300 1 556 54 54 CYS CB C 44.199 0.300 1 557 54 54 CYS N N 122.864 0.300 1 558 55 55 ASP H H 7.676 0.020 1 559 55 55 ASP HA H 4.582 0.020 1 560 55 55 ASP HB2 H 2.721 0.020 2 561 55 55 ASP HB3 H 2.620 0.020 2 562 55 55 ASP C C 181.906 0.300 1 563 55 55 ASP CA C 55.426 0.300 1 564 55 55 ASP CB C 42.245 0.300 1 565 55 55 ASP N N 126.594 0.300 1 stop_ save_