data_26001 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure, Dynamics and functional Aspects of the antifungal protein sfPAFB ; _BMRB_accession_number 26001 _BMRB_flat_file_name bmr26001.str _Entry_type original _Submission_date 2016-03-17 _Accession_date 2016-03-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'two residues shorter sequence at the N terminus if compared to "pgAFP" or "PAFB"' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Batta Gyula . . 2 Fizil Adam . . 3 Hajdu Dorottya . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 296 "13C chemical shifts" 195 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-04 update BMRB 'update entry citation' 2017-04-17 original author 'original release' stop_ _Original_release_date 2016-03-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and novel insights into phylogeny and mode of action of the Neosartorya (Aspergillus) fischeri antifungal protein (NFAP) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30738898 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hajdu Dorottya . . 2 Huber Anna . . 3 Czajlik Andras . . 4 Toth Liliana . . 5 Kele Zoltan . . 6 Kocsube Sandor . . 7 Fizil Adam . . 8 Marx Florentine . . 9 Galgoczy Laszlo . . 10 Batta Gyula . . stop_ _Journal_abbreviation 'Int. J. Biol. Macromol.' _Journal_name_full 'International journal of biological macromolecules' _Journal_volume 129 _Journal_issue . _Journal_ISSN 1879-0003 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 511 _Page_last 522 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'antifungal protein sfPAFB' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'antifungal protein sfPAFB' $sfPAFB 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_sfPAFB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common sfPAFB _Molecular_mass 6316.193 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; KFGGECSLKHNTCTYLKGGK NHVVNCGSAANKKCKSDRHH CEYDEHHKRVDCQTPV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 PHE 3 3 GLY 4 4 GLY 5 5 GLU 6 6 CYS 7 7 SER 8 8 LEU 9 9 LYS 10 10 HIS 11 11 ASN 12 12 THR 13 13 CYS 14 14 THR 15 15 TYR 16 16 LEU 17 17 LYS 18 18 GLY 19 19 GLY 20 20 LYS 21 21 ASN 22 22 HIS 23 23 VAL 24 24 VAL 25 25 ASN 26 26 CYS 27 27 GLY 28 28 SER 29 29 ALA 30 30 ALA 31 31 ASN 32 32 LYS 33 33 LYS 34 34 CYS 35 35 LYS 36 36 SER 37 37 ASP 38 38 ARG 39 39 HIS 40 40 HIS 41 41 CYS 42 42 GLU 43 43 TYR 44 44 ASP 45 45 GLU 46 46 HIS 47 47 HIS 48 48 LYS 49 49 ARG 50 50 VAL 51 51 ASP 52 52 CYS 53 53 GLN 54 54 THR 55 55 PRO 56 56 VAL 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 _Strain _Gene_mnemonic $sfPAFB 'Penicillium chrysogenum' 5076 Eukaryota Fungi Penicillium chrysogenum Q176 pafB 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 $sfPAFB 'recombinant technology' . Penicillium chrysogenum 'Q176 Delta-paf' pSK275pafB 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 $sfPAFB 0.65 mM '[U-100% 13C; U-100% 15N]' 'acetic acid' 20 mM '[U-100% 2H]' H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sfPAFB 1 mM 'natural abundance' 'acetic acid' 20 mM [U-2H] H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version '2.1; 3.0' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ATNOS _Saveframe_category software _Name ATNOS _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_CANDID _Saveframe_category software _Name CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . 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 Avance _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_HBCBCGCDHD_17 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 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' 7.5 . mM pH 4.5 . 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 . 'insert at outer edge of experimental sample tube,insert at center of a separate sample tube' . 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' HBCBCGCDHD 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 'antifungal protein sfPAFB' _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 PHE H H 8.7 0.02 1 2 2 2 PHE HA H 4.852 0.02 1 3 2 2 PHE HB2 H 3.132 0.02 2 4 2 2 PHE HB3 H 2.252 0.02 2 5 2 2 PHE HD1 H 7.227 0.02 1 6 2 2 PHE HD2 H 7.227 0.02 1 7 2 2 PHE HE1 H 7.165 0.02 1 8 2 2 PHE HE2 H 7.165 0.02 1 9 2 2 PHE C C 174.926 0.3 1 10 2 2 PHE CA C 57.092 0.3 1 11 2 2 PHE CB C 42.335 0.3 1 12 2 2 PHE N N 120.327 0.3 1 13 3 3 GLY H H 8.913 0.02 1 14 3 3 GLY HA2 H 4.85 0.02 2 15 3 3 GLY HA3 H 3.892 0.02 2 16 3 3 GLY C C 173.443 0.3 1 17 3 3 GLY CA C 44.114 0.3 1 18 3 3 GLY N N 110.104 0.3 1 19 4 4 GLY H H 8.32 0.02 1 20 4 4 GLY HA2 H 4.407 0.02 2 21 4 4 GLY HA3 H 4.266 0.02 2 22 4 4 GLY C C 173.779 0.3 1 23 4 4 GLY CA C 45.746 0.3 1 24 4 4 GLY N N 109.968 0.3 1 25 5 5 GLU H H 7.94 0.02 1 26 5 5 GLU HA H 5.056 0.02 1 27 5 5 GLU HB2 H 1.761 0.02 2 28 5 5 GLU HB3 H 1.671 0.02 2 29 5 5 GLU HG2 H 2.201 0.02 2 30 5 5 GLU HG3 H 2.113 0.02 2 31 5 5 GLU C C 176.718 0.3 1 32 5 5 GLU CA C 54.154 0.3 1 33 5 5 GLU CB C 33.486 0.3 1 34 5 5 GLU CG C 36.01 0.3 1 35 5 5 GLU N N 119.495 0.3 1 36 6 6 CYS H H 9.551 0.02 1 37 6 6 CYS HA H 6.28 0.02 1 38 6 6 CYS HB2 H 3.573 0.02 2 39 6 6 CYS HB3 H 2.866 0.02 2 40 6 6 CYS C C 172.128 0.3 1 41 6 6 CYS CA C 53.015 0.3 1 42 6 6 CYS CB C 42.825 0.3 1 43 6 6 CYS N N 122.696 0.3 1 44 7 7 SER H H 8.587 0.02 1 45 7 7 SER HA H 5.07 0.02 1 46 7 7 SER HB2 H 4.003 0.02 2 47 7 7 SER HB3 H 3.813 0.02 2 48 7 7 SER C C 175.695 0.3 1 49 7 7 SER CA C 54.402 0.3 1 50 7 7 SER CB C 64.365 0.3 1 51 7 7 SER N N 115.277 0.3 1 52 8 8 LEU H H 9.017 0.02 1 53 8 8 LEU HA H 3.645 0.02 1 54 8 8 LEU HB2 H 1.661 0.02 2 55 8 8 LEU HB3 H 1.056 0.02 2 56 8 8 LEU HG H 1.377 0.02 1 57 8 8 LEU HD1 H 0.8 0.02 2 58 8 8 LEU HD2 H 0.641 0.02 2 59 8 8 LEU CA C 57.751 0.3 1 60 8 8 LEU CB C 43.105 0.3 1 61 8 8 LEU CG C 25.886 0.3 1 62 8 8 LEU CD1 C 23.736 0.3 1 63 8 8 LEU CD2 C 23.736 0.3 1 64 8 8 LEU N N 133.387 0.3 1 65 9 9 LYS H H 8.41 0.02 1 66 9 9 LYS HA H 3.762 0.02 1 67 9 9 LYS HB2 H 1.496 0.02 2 68 9 9 LYS HB3 H 1.087 0.02 2 69 9 9 LYS HG2 H 0.943 0.02 2 70 9 9 LYS HG3 H 0.714 0.02 2 71 9 9 LYS HD2 H 1.406 0.02 1 72 9 9 LYS HD3 H 1.406 0.02 1 73 9 9 LYS HE2 H 2.756 0.02 1 74 9 9 LYS HE3 H 2.756 0.02 1 75 9 9 LYS C C 177.886 0.3 1 76 9 9 LYS CA C 58.84 0.3 1 77 9 9 LYS CB C 32.614 0.3 1 78 9 9 LYS CG C 24.259 0.3 1 79 9 9 LYS CD C 29.024 0.3 1 80 9 9 LYS CE C 41.867 0.3 1 81 9 9 LYS N N 117.81 0.3 1 82 10 10 HIS H H 7.551 0.02 1 83 10 10 HIS HA H 4.618 0.02 1 84 10 10 HIS HB2 H 3.178 0.02 2 85 10 10 HIS HB3 H 2.756 0.02 2 86 10 10 HIS HD2 H 6.976 0.02 1 87 10 10 HIS C C 174.926 0.3 1 88 10 10 HIS CA C 55.483 0.3 1 89 10 10 HIS CB C 31.076 0.3 1 90 10 10 HIS N N 112.191 0.3 1 91 11 11 ASN H H 8.485 0.02 1 92 11 11 ASN HA H 4.641 0.02 1 93 11 11 ASN HB2 H 3.287 0.02 2 94 11 11 ASN HB3 H 2.385 0.02 2 95 11 11 ASN HD21 H 7.094 0.02 1 96 11 11 ASN HD22 H 6.547 0.02 1 97 11 11 ASN C C 174.574 0.3 1 98 11 11 ASN CA C 53.945 0.3 1 99 11 11 ASN CB C 37.16 0.3 1 100 11 11 ASN N N 119.867 0.3 1 101 11 11 ASN ND2 N 109.356 0.3 1 102 12 12 THR H H 7.078 0.02 1 103 12 12 THR HA H 4.901 0.02 1 104 12 12 THR HB H 3.96 0.02 1 105 12 12 THR HG2 H 0.932 0.02 1 106 12 12 THR CA C 58.351 0.3 1 107 12 12 THR CB C 72.268 0.3 1 108 12 12 THR CG2 C 21.121 0.3 1 109 12 12 THR N N 104.205 0.3 1 110 13 13 CYS H H 9.563 0.02 1 111 13 13 CYS HA H 4.731 0.02 1 112 13 13 CYS HB2 H 2.781 0.02 2 113 13 13 CYS HB3 H 2.622 0.02 2 114 13 13 CYS C C 173.275 0.3 1 115 13 13 CYS CA C 53.595 0.3 1 116 13 13 CYS CB C 43.035 0.3 1 117 13 13 CYS N N 120.463 0.3 1 118 14 14 THR H H 8.239 0.02 1 119 14 14 THR HA H 5.366 0.02 1 120 14 14 THR HB H 3.948 0.02 1 121 14 14 THR HG2 H 0.909 0.02 1 122 14 14 THR C C 173.751 0.3 1 123 14 14 THR CA C 61.568 0.3 1 124 14 14 THR CB C 69.324 0.3 1 125 14 14 THR CG2 C 20.656 0.3 1 126 14 14 THR N N 126.042 0.3 1 127 15 15 TYR H H 8.945 0.02 1 128 15 15 TYR HA H 5.147 0.02 1 129 15 15 TYR HB2 H 2.834 0.02 2 130 15 15 TYR HB3 H 2.302 0.02 2 131 15 15 TYR HD1 H 6.409 0.02 1 132 15 15 TYR HD2 H 6.409 0.02 1 133 15 15 TYR HE1 H 5.741 0.02 1 134 15 15 TYR HE2 H 5.741 0.02 1 135 15 15 TYR C C 172.086 0.3 1 136 15 15 TYR CA C 54.535 0.3 1 137 15 15 TYR CB C 41.806 0.3 1 138 15 15 TYR N N 125.458 0.3 1 139 16 16 LEU H H 8.392 0.02 1 140 16 16 LEU HA H 4.761 0.02 1 141 16 16 LEU HB2 H 1.577 0.02 1 142 16 16 LEU HB3 H 1.577 0.02 1 143 16 16 LEU HG H 1.449 0.02 1 144 16 16 LEU HD1 H 0.678 0.02 1 145 16 16 LEU HD2 H 0.678 0.02 1 146 16 16 LEU C C 177.01 0.3 1 147 16 16 LEU CA C 53.827 0.3 1 148 16 16 LEU CB C 43.944 0.3 1 149 16 16 LEU CG C 27.242 0.3 1 150 16 16 LEU CD2 C 24.298 0.3 1 151 16 16 LEU N N 122.491 0.3 1 152 17 17 LYS H H 8.566 0.02 1 153 17 17 LYS HA H 4.403 0.02 1 154 17 17 LYS C C 177.143 0.3 1 155 17 17 LYS CB C 34.843 0.3 1 156 17 17 LYS CD C 32.731 0.3 1 157 17 17 LYS CE C 41.662 0.3 1 158 17 17 LYS N N 123.953 0.3 1 159 18 18 GLY HA2 H 3.897 0.02 2 160 18 18 GLY HA3 H 3.859 0.02 2 161 18 18 GLY CA C 47.104 0.3 1 162 19 19 GLY H H 8.626 0.02 1 163 19 19 GLY HA2 H 4.076 0.02 2 164 19 19 GLY HA3 H 3.552 0.02 2 165 19 19 GLY C C 173.037 0.3 1 166 19 19 GLY CA C 45.063 0.3 1 167 19 19 GLY N N 104.970 0.3 1 168 20 20 LYS H H 7.518 0.02 1 169 20 20 LYS HA H 4.503 0.02 1 170 20 20 LYS HB2 H 1.602 0.02 1 171 20 20 LYS HB3 H 1.602 0.02 1 172 20 20 LYS HG2 H 1.221 0.02 1 173 20 20 LYS HG3 H 1.221 0.02 1 174 20 20 LYS HD2 H 1.538 0.02 1 175 20 20 LYS HD3 H 1.538 0.02 1 176 20 20 LYS HE2 H 2.842 0.02 1 177 20 20 LYS HE3 H 2.842 0.02 1 178 20 20 LYS C C 174.844 0.3 1 179 20 20 LYS CA C 53.735 0.3 1 180 20 20 LYS CB C 35.482 0.3 1 181 20 20 LYS CG C 24.303 0.3 1 182 20 20 LYS CD C 28.844 0.3 1 183 20 20 LYS CE C 39.079 0.3 1 184 20 20 LYS N N 119.34 0.3 1 185 21 21 ASN H H 8.506 0.02 1 186 21 21 ASN HA H 4.798 0.02 1 187 21 21 ASN HB2 H 2.393 0.02 2 188 21 21 ASN HB3 H 2.049 0.02 2 189 21 21 ASN HD21 H 7.068 0.02 1 190 21 21 ASN HD22 H 6.543 0.02 1 191 21 21 ASN C C 174.975 0.3 1 192 21 21 ASN CA C 53.148 0.3 1 193 21 21 ASN CB C 39.188 0.3 1 194 21 21 ASN N N 121.641 0.3 1 195 21 21 ASN ND2 N 110.287 0.3 1 196 22 22 HIS H H 8.824 0.02 1 197 22 22 HIS HA H 4.218 0.02 1 198 22 22 HIS HB2 H 2.301 0.02 2 199 22 22 HIS HB3 H 1.245 0.02 2 200 22 22 HIS HD2 H 6.749 0.02 1 201 22 22 HIS C C 172.072 0.3 1 202 22 22 HIS CA C 54.495 0.3 1 203 22 22 HIS CB C 31.285 0.3 1 204 22 22 HIS N N 123.154 0.3 1 205 23 23 VAL H H 8.158 0.02 1 206 23 23 VAL HA H 4.815 0.02 1 207 23 23 VAL HB H 1.662 0.02 1 208 23 23 VAL HG1 H 0.698 0.02 1 209 23 23 VAL HG2 H 0.698 0.02 1 210 23 23 VAL C C 175.785 0.3 1 211 23 23 VAL CA C 61.218 0.3 1 212 23 23 VAL CB C 34.223 0.3 1 213 23 23 VAL CG1 C 20.845 0.3 1 214 23 23 VAL CG2 C 20.845 0.3 1 215 23 23 VAL N N 119.618 0.3 1 216 24 24 VAL H H 8.575 0.02 1 217 24 24 VAL HA H 4.516 0.02 1 218 24 24 VAL HB H 1.802 0.02 1 219 24 24 VAL HG1 H 0.465 0.02 2 220 24 24 VAL HG2 H 0.563 0.02 2 221 24 24 VAL C C 173.807 0.3 1 222 24 24 VAL CA C 58.84 0.3 1 223 24 24 VAL CB C 35.482 0.3 1 224 24 24 VAL CG1 C 20.903 0.3 1 225 24 24 VAL CG2 C 19.731 0.3 1 226 24 24 VAL N N 122.935 0.3 1 227 25 25 ASN H H 8.709 0.02 1 228 25 25 ASN HA H 4.507 0.02 1 229 25 25 ASN HB2 H 2.806 0.02 2 230 25 25 ASN HB3 H 2.657 0.02 2 231 25 25 ASN HD21 H 6.99 0.02 1 232 25 25 ASN HD22 H 7.634 0.02 1 233 25 25 ASN C C 175.989 0.3 1 234 25 25 ASN CA C 54.43 0.3 1 235 25 25 ASN CB C 39.079 0.3 1 236 25 25 ASN N N 124.245 0.3 1 237 25 25 ASN ND2 N 113.081 0.3 1 238 26 26 CYS H H 8.646 0.02 1 239 26 26 CYS HA H 4.167 0.02 1 240 26 26 CYS HB2 H 3.287 0.02 2 241 26 26 CYS HB3 H 3.054 0.02 2 242 26 26 CYS C C 174.408 0.3 1 243 26 26 CYS CA C 58.84 0.3 1 244 26 26 CYS CB C 42.965 0.3 1 245 26 26 CYS N N 120.871 0.3 1 246 27 27 GLY H H 7.829 0.02 1 247 27 27 GLY HA2 H 4.184 0.02 2 248 27 27 GLY HA3 H 3.684 0.02 2 249 27 27 GLY C C 172.953 0.3 1 250 27 27 GLY CA C 44.062 0.3 1 251 27 27 GLY N N 104.670 0.3 1 252 28 28 SER H H 8.015 0.02 1 253 28 28 SER HA H 4.216 0.02 1 254 28 28 SER HB2 H 3.857 0.02 2 255 28 28 SER HB3 H 3.78 0.02 2 256 28 28 SER C C 175.29 0.3 1 257 28 28 SER CA C 58.77 0.3 1 258 28 28 SER CB C 64.225 0.3 1 259 28 28 SER N N 112.612 0.3 1 260 29 29 ALA H H 7.881 0.02 1 261 29 29 ALA HA H 4.178 0.02 1 262 29 29 ALA HB H 1.42 0.02 1 263 29 29 ALA C C 179.015 0.3 1 264 29 29 ALA CA C 52.686 0.3 1 265 29 29 ALA CB C 19.357 0.3 1 266 29 29 ALA N N 124.22 0.3 1 267 30 30 ALA H H 8.921 0.02 1 268 30 30 ALA HA H 3.816 0.02 1 269 30 30 ALA HB H 1.392 0.02 1 270 30 30 ALA C C 178.455 0.3 1 271 30 30 ALA CA C 55.553 0.3 1 272 30 30 ALA CB C 18.313 0.3 1 273 30 30 ALA N N 124.866 0.3 1 274 31 31 ASN H H 8.081 0.02 1 275 31 31 ASN HA H 4.633 0.02 1 276 31 31 ASN HB2 H 3.022 0.02 2 277 31 31 ASN HB3 H 2.675 0.02 2 278 31 31 ASN HD21 H 7.558 0.02 1 279 31 31 ASN HD22 H 6.644 0.02 1 280 31 31 ASN C C 173.82 0.3 1 281 31 31 ASN CA C 52.759 0.3 1 282 31 31 ASN CB C 36.88 0.3 1 283 31 31 ASN N N 110.366 0.3 1 284 31 31 ASN ND2 N 110.998 0.3 1 285 32 32 LYS H H 7.381 0.02 1 286 32 32 LYS HA H 4.577 0.02 1 287 32 32 LYS HB2 H 1.553 0.02 2 288 32 32 LYS HB3 H 2.057 0.02 2 289 32 32 LYS HG2 H 1.207 0.02 1 290 32 32 LYS HG3 H 1.207 0.02 1 291 32 32 LYS HD2 H 1.686 0.02 1 292 32 32 LYS HD3 H 1.686 0.02 1 293 32 32 LYS C C 176.493 0.3 1 294 32 32 LYS CA C 54.784 0.3 1 295 32 32 LYS CB C 34.852 0.3 1 296 32 32 LYS CG C 23.678 0.3 1 297 32 32 LYS CD C 28.966 0.3 1 298 32 32 LYS CE C 41.867 0.3 1 299 32 32 LYS N N 116.291 0.3 1 300 33 33 LYS H H 7.215 0.02 1 301 33 33 LYS HA H 4.392 0.02 1 302 33 33 LYS HB2 H 1.759 0.02 2 303 33 33 LYS HB3 H 1.647 0.02 2 304 33 33 LYS HG2 H 1.289 0.02 1 305 33 33 LYS HG3 H 1.289 0.02 1 306 33 33 LYS HD2 H 2.067 0.02 2 307 33 33 LYS HD3 H 1.837 0.02 2 308 33 33 LYS HE2 H 3.729 0.02 1 309 33 33 LYS HE3 H 3.729 0.02 1 310 33 33 LYS C C 174.926 0.3 1 311 33 33 LYS CA C 56.043 0.3 1 312 33 33 LYS CB C 32.824 0.3 1 313 33 33 LYS CG C 24.608 0.3 1 314 33 33 LYS CD C 29.441 0.3 1 315 33 33 LYS N N 116.091 0.3 1 316 34 34 CYS H H 8.896 0.02 1 317 34 34 CYS HA H 4.26 0.02 1 318 34 34 CYS HB2 H 3.41 0.02 2 319 34 34 CYS HB3 H 3.02 0.02 2 320 34 34 CYS C C 174.507 0.3 1 321 34 34 CYS CA C 56.178 0.3 1 322 34 34 CYS CB C 38.187 0.3 1 323 34 34 CYS N N 118.766 0.3 1 324 35 35 LYS H H 9.487 0.02 1 325 35 35 LYS HA H 4.267 0.02 1 326 35 35 LYS HB2 H 1.607 0.02 2 327 35 35 LYS HB3 H 1.488 0.02 2 328 35 35 LYS HG2 H 1.32 0.02 2 329 35 35 LYS HG3 H 1.218 0.02 2 330 35 35 LYS HD2 H 2.062 0.02 2 331 35 35 LYS HD3 H 1.844 0.02 2 332 35 35 LYS C C 175.855 0.3 1 333 35 35 LYS CA C 56.209 0.3 1 334 35 35 LYS CB C 34.223 0.3 1 335 35 35 LYS CG C 25.073 0.3 1 336 35 35 LYS CD C 29.198 0.3 1 337 35 35 LYS CE C 38.089 0.3 1 338 35 35 LYS N N 129.516 0.3 1 339 36 36 SER H H 7.388 0.02 1 340 36 36 SER HA H 4.477 0.02 1 341 36 36 SER HB2 H 3.662 0.02 1 342 36 36 SER HB3 H 3.662 0.02 1 343 36 36 SER C C 172.59 0.3 1 344 36 36 SER CA C 56.409 0.3 1 345 36 36 SER CB C 64.225 0.3 1 346 36 36 SER N N 114.822 0.3 1 347 37 37 ASP H H 9.085 0.02 1 348 37 37 ASP HA H 4.346 0.02 1 349 37 37 ASP HB2 H 2.549 0.02 1 350 37 37 ASP HB3 H 2.549 0.02 1 351 37 37 ASP C C 177.15 0.3 1 352 37 37 ASP CA C 57.358 0.3 1 353 37 37 ASP CB C 41.146 0.3 1 354 37 37 ASP N N 124.914 0.3 1 355 38 38 ARG H H 8.895 0.02 1 356 38 38 ARG HA H 3.939 0.02 1 357 38 38 ARG HB2 H 2.07 0.02 1 358 38 38 ARG HB3 H 2.07 0.02 1 359 38 38 ARG HG2 H 1.559 0.02 2 360 38 38 ARG HG3 H 1.453 0.02 2 361 38 38 ARG HD2 H 3.179 0.02 2 362 38 38 ARG HD3 H 3.105 0.02 2 363 38 38 ARG C C 176.255 0.3 1 364 38 38 ARG CA C 58.264 0.3 1 365 38 38 ARG CB C 26.518 0.3 1 366 38 38 ARG CG C 27.397 0.3 1 367 38 38 ARG CD C 43.261 0.3 1 368 38 38 ARG N N 118.605 0.3 1 369 39 39 HIS H H 8.042 0.02 1 370 39 39 HIS HA H 4.046 0.02 1 371 39 39 HIS HB2 H 3.595 0.02 2 372 39 39 HIS HB3 H 3.432 0.02 2 373 39 39 HIS HD2 H 7.114 0.02 1 374 39 39 HIS C C 175.129 0.3 1 375 39 39 HIS CA C 57.936 0.3 1 376 39 39 HIS CB C 28.908 0.3 1 377 39 39 HIS N N 119.136 0.3 1 378 40 40 HIS H H 8.643 0.02 1 379 40 40 HIS HA H 4.868 0.02 1 380 40 40 HIS HB2 H 3.071 0.02 2 381 40 40 HIS HB3 H 2.848 0.02 2 382 40 40 HIS HD2 H 7.281 0.02 1 383 40 40 HIS C C 174.212 0.3 1 384 40 40 HIS CA C 57.09 0.3 1 385 40 40 HIS CB C 28.572 0.3 1 386 40 40 HIS N N 124.543 0.3 1 387 41 41 CYS H H 7.966 0.02 1 388 41 41 CYS HA H 5.344 0.02 1 389 41 41 CYS HB2 H 3.271 0.02 2 390 41 41 CYS HB3 H 2.904 0.02 2 391 41 41 CYS CA C 53.209 0.3 1 392 41 41 CYS N N 119.779 0.3 1 393 42 42 GLU H H 8.341 0.02 1 394 42 42 GLU HA H 5.254 0.02 1 395 42 42 GLU HB2 H 1.763 0.02 1 396 42 42 GLU HB3 H 1.763 0.02 1 397 42 42 GLU HG2 H 2.079 0.02 1 398 42 42 GLU HG3 H 2.079 0.02 1 399 42 42 GLU C C 173.961 0.3 1 400 42 42 GLU CA C 54.108 0.3 1 401 42 42 GLU CB C 34.852 0.3 1 402 42 42 GLU CG C 36.579 0.3 1 403 42 42 GLU N N 116.823 0.3 1 404 43 43 TYR H H 8.869 0.02 1 405 43 43 TYR HA H 5.101 0.02 1 406 43 43 TYR HB2 H 2.19 0.02 2 407 43 43 TYR HB3 H 1.981 0.02 2 408 43 43 TYR HD1 H 6.51 0.02 3 409 43 43 TYR HD2 H 6.523 0.02 3 410 43 43 TYR C C 173.093 0.3 1 411 43 43 TYR CA C 55.094 0.3 1 412 43 43 TYR CB C 41.477 0.3 1 413 43 43 TYR N N 122.033 0.3 1 414 44 44 ASP H H 8.398 0.02 1 415 44 44 ASP HA H 4.469 0.02 1 416 44 44 ASP HB2 H 2.74 0.02 2 417 44 44 ASP HB3 H 2.351 0.02 2 418 44 44 ASP C C 175.108 0.3 1 419 44 44 ASP CA C 51.497 0.3 1 420 44 44 ASP CB C 41.947 0.3 1 421 44 44 ASP N N 127.671 0.3 1 422 45 45 GLU H H 8.761 0.02 1 423 45 45 GLU HA H 3.488 0.02 1 424 45 45 GLU HB2 H 1.832 0.02 1 425 45 45 GLU HB3 H 1.832 0.02 1 426 45 45 GLU HG2 H 2.177 0.02 1 427 45 45 GLU HG3 H 2.177 0.02 1 428 45 45 GLU C C 177.241 0.3 1 429 45 45 GLU CA C 57.913 0.3 1 430 45 45 GLU CB C 29.486 0.3 1 431 45 45 GLU CG C 35.707 0.3 1 432 45 45 GLU N N 125.514 0.3 1 433 46 46 HIS H H 7.966 0.02 1 434 46 46 HIS HA H 4.234 0.02 1 435 46 46 HIS HB2 H 2.906 0.02 2 436 46 46 HIS HB3 H 2.826 0.02 2 437 46 46 HIS HD2 H 6.463 0.02 1 438 46 46 HIS C C 176.224 0.3 1 439 46 46 HIS CA C 57.879 0.3 1 440 46 46 HIS CB C 29.067 0.3 1 441 46 46 HIS N N 118.871 0.3 1 442 47 47 HIS H H 7.413 0.02 1 443 47 47 HIS HA H 4.471 0.02 1 444 47 47 HIS HB2 H 3.238 0.02 2 445 47 47 HIS HB3 H 2.407 0.02 2 446 47 47 HIS HD2 H 7.183 0.02 1 447 47 47 HIS C C 173.023 0.3 1 448 47 47 HIS CA C 55.693 0.3 1 449 47 47 HIS CB C 29.252 0.3 1 450 47 47 HIS N N 113.384 0.3 1 451 48 48 LYS H H 7.616 0.02 1 452 48 48 LYS HA H 3.716 0.02 1 453 48 48 LYS HB2 H 2.031 0.02 2 454 48 48 LYS HB3 H 1.82 0.02 2 455 48 48 LYS HG2 H 1.261 0.02 1 456 48 48 LYS HG3 H 1.261 0.02 1 457 48 48 LYS HD2 H 1.643 0.02 1 458 48 48 LYS HD3 H 1.643 0.02 1 459 48 48 LYS HE2 H 2.956 0.02 1 460 48 48 LYS HE3 H 2.956 0.02 1 461 48 48 LYS C C 175.029 0.3 1 462 48 48 LYS CA C 57.092 0.3 1 463 48 48 LYS CB C 29.044 0.3 1 464 48 48 LYS CG C 24.782 0.3 1 465 48 48 LYS CD C 29.379 0.3 1 466 48 48 LYS CE C 42.39 0.3 1 467 48 48 LYS N N 118.306 0.3 1 468 49 49 ARG H H 7.392 0.02 1 469 49 49 ARG HA H 4.787 0.02 1 470 49 49 ARG HB2 H 1.705 0.02 1 471 49 49 ARG HB3 H 1.705 0.02 1 472 49 49 ARG HG2 H 1.529 0.02 1 473 49 49 ARG HG3 H 1.529 0.02 1 474 49 49 ARG HD2 H 3.176 0.02 2 475 49 49 ARG HD3 H 3.091 0.02 2 476 49 49 ARG C C 174.111 0.3 1 477 49 49 ARG CA C 54.714 0.3 1 478 49 49 ARG CB C 34.153 0.3 1 479 49 49 ARG CG C 27.223 0.3 1 480 49 49 ARG CD C 43.436 0.3 1 481 49 49 ARG N N 117.344 0.3 1 482 50 50 VAL H H 8.784 0.02 1 483 50 50 VAL HA H 5.04 0.02 1 484 50 50 VAL HB H 2.009 0.02 1 485 50 50 VAL HG1 H 0.959 0.02 2 486 50 50 VAL HG2 H 1.025 0.02 2 487 50 50 VAL C C 173.721 0.3 1 488 50 50 VAL CA C 59.771 0.3 1 489 50 50 VAL CB C 35.057 0.3 1 490 50 50 VAL CG1 C 21.876 0.3 1 491 50 50 VAL CG2 C 21.876 0.3 1 492 50 50 VAL N N 125.737 0.3 1 493 51 51 ASP H H 8.472 0.02 1 494 51 51 ASP HA H 4.877 0.02 1 495 51 51 ASP HB2 H 2.824 0.02 2 496 51 51 ASP HB3 H 2.433 0.02 2 497 51 51 ASP CA C 53.385 0.3 1 498 51 51 ASP CB C 43.384 0.3 1 499 51 51 ASP N N 125.083 0.3 1 500 52 52 CYS H H 9.246 0.02 1 501 52 52 CYS HA H 4.707 0.02 1 502 52 52 CYS HB2 H 3.898 0.02 2 503 52 52 CYS HB3 H 3.554 0.02 2 504 52 52 CYS CA C 53.708 0.3 1 505 52 52 CYS CB C 40.627 0.3 1 506 52 52 CYS N N 122.922 0.3 1 507 53 53 GLN H H 8.884 0.02 1 508 53 53 GLN HA H 3.947 0.02 1 509 53 53 GLN HB2 H 1.6 0.02 1 510 53 53 GLN HB3 H 1.6 0.02 1 511 53 53 GLN HG2 H 2.141 0.02 2 512 53 53 GLN HG3 H 2.074 0.02 2 513 53 53 GLN HE21 H 8.869 0.02 1 514 53 53 GLN HE22 H 7.094 0.02 1 515 53 53 GLN C C 175.436 0.3 1 516 53 53 GLN CA C 55.343 0.3 1 517 53 53 GLN CB C 29.607 0.3 1 518 53 53 GLN CG C 33.789 0.3 1 519 53 53 GLN N N 117.958 0.3 1 520 53 53 GLN NE2 N 114.8 0.3 1 521 54 54 THR H H 7.271 0.02 1 522 54 54 THR HA H 4.374 0.02 1 523 54 54 THR HB H 4.044 0.02 1 524 54 54 THR HG1 H 4.974 0.02 1 525 54 54 THR HG2 H 1.131 0.02 1 526 54 54 THR C C 173.387 0.3 1 527 54 54 THR CA C 60.659 0.3 1 528 54 54 THR CB C 68.841 0.3 1 529 54 54 THR CG2 C 21.618 0.3 1 530 54 54 THR N N 115.566 0.3 1 531 55 55 PRO HA H 4.47 0.02 1 532 55 55 PRO HB2 H 1.925 0.02 2 533 55 55 PRO HB3 H 2.229 0.02 2 534 55 55 PRO HD2 H 3.672 0.02 2 535 55 55 PRO HD3 H 3.849 0.02 2 536 55 55 PRO CA C 63.568 0.3 1 537 55 55 PRO CB C 31.705 0.3 1 538 55 55 PRO CD C 51.014 0.3 1 539 56 56 VAL H H 7.579 0.02 1 540 56 56 VAL HA H 3.734 0.02 1 541 56 56 VAL HB H 1.805 0.02 1 542 56 56 VAL HG1 H 0.684 0.02 1 543 56 56 VAL HG2 H 0.684 0.02 1 544 56 56 VAL C C 180.745 0.3 1 545 56 56 VAL CA C 63.56 0.3 1 546 56 56 VAL CB C 32.964 0.3 1 547 56 56 VAL CG1 C 21.36 0.3 1 548 56 56 VAL CG2 C 20.225 0.3 1 549 56 56 VAL N N 122.992 0.3 1 stop_ save_