data_34170 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of antifungal protein NFAP ; _BMRB_accession_number 34170 _BMRB_flat_file_name bmr34170.str _Entry_type original _Submission_date 2017-08-14 _Accession_date 2017-08-14 _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 Hajdu D. . . 2 Czajlik A. . . 3 Marx F. . . 4 Galgoczy L. . . 5 Batta G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 323 "13C chemical shifts" 218 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-23 update BMRB 'update entry citation' 2018-07-23 original author 'original release' stop_ _Original_release_date 2018-07-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _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 0353 _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 NFAP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 6639.575 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; LEYKGECFTKDNTCKYKIDG KTYLAKCPSAANTKCEKDGN KCTYDSYNRKVKCDFRH ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 GLU 3 TYR 4 LYS 5 GLY 6 GLU 7 CYS 8 PHE 9 THR 10 LYS 11 ASP 12 ASN 13 THR 14 CYS 15 LYS 16 TYR 17 LYS 18 ILE 19 ASP 20 GLY 21 LYS 22 THR 23 TYR 24 LEU 25 ALA 26 LYS 27 CYS 28 PRO 29 SER 30 ALA 31 ALA 32 ASN 33 THR 34 LYS 35 CYS 36 GLU 37 LYS 38 ASP 39 GLY 40 ASN 41 LYS 42 CYS 43 THR 44 TYR 45 ASP 46 SER 47 TYR 48 ASN 49 ARG 50 LYS 51 VAL 52 LYS 53 CYS 54 ASP 55 PHE 56 ARG 57 HIS 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 _ATCC_number _Gene_mnemonic _Details $entity_1 'Neosartorya fischeri' 331117 Eukaryota Fungi Neosartorya fischeri 1020 NFIA_112130 'Neosartorya fischeri (strain ATCC 1020 / DSM 3700 / CBS 544.65 / FGSC A1164 / JCM 1740 / NRRL 181 / WB 181)' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _ATCC_number _Vector_type _Vector_name $entity_1 'recombinant technology' . Penicillium chrysogenum 'Wis. Q176' 10002 plasmid pSK275nfappaf_signal stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM [U-100% 2H] acetic acid, 1.1 mM [U-100% 15N] NFAP, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'acetic acid' 20 mM '[U-100% 2H]' $entity_1 1.1 mM '[U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-100% 13C; U-100% 15N] NFAP, 20 mM [U-100% 2H] acetic acid, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'acetic acid' 20 mM '[U-100% 2H]' $entity_1 1 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version 1.9.0 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TALOS _Version + loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 500.13 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 700.13 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HN(COCA)CB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_HNCO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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' 0.007 0.0007 M pH 4.5 0.05 pH pressure 1 0.01 atm temperature 298 1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.007 0.0007 M pH 4.5 0.05 pH pressure 1 0.01 atm temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 'methylene protons' ppm 0.000 internal direct . . . 1.0 DSS H 1 'methylene protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methylene protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D HN(CA)CO' '3D HN(COCA)CB' '3D HNHA' '3D HN(CO)CA' '3D HNCACB' '3D HNCA' '3D 1H-15N TOCSY' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 GLU H H 8.310 0.020 1 2 2 2 GLU HA H 4.814 0.020 1 3 2 2 GLU HB2 H 1.789 0.020 1 4 2 2 GLU HB3 H 1.789 0.020 1 5 2 2 GLU HG2 H 2.021 0.020 2 6 2 2 GLU HG3 H 1.848 0.020 2 7 2 2 GLU C C 174.943 0.300 1 8 2 2 GLU CA C 55.348 0.300 1 9 2 2 GLU CB C 31.373 0.300 1 10 2 2 GLU CG C 37.377 0.300 1 11 2 2 GLU N N 122.838 0.300 1 12 3 3 TYR H H 9.236 0.020 1 13 3 3 TYR HA H 4.675 0.020 1 14 3 3 TYR HB2 H 3.191 0.020 2 15 3 3 TYR HB3 H 2.580 0.020 2 16 3 3 TYR HD1 H 7.194 0.020 1 17 3 3 TYR HD2 H 7.194 0.020 1 18 3 3 TYR HE1 H 6.772 0.020 1 19 3 3 TYR HE2 H 6.772 0.020 1 20 3 3 TYR C C 174.781 0.300 1 21 3 3 TYR CA C 57.724 0.300 1 22 3 3 TYR CB C 40.388 0.300 1 23 3 3 TYR N N 126.392 0.300 1 24 4 4 LYS H H 8.813 0.020 1 25 4 4 LYS HA H 4.898 0.020 1 26 4 4 LYS HB2 H 1.922 0.020 2 27 4 4 LYS HB3 H 1.857 0.020 2 28 4 4 LYS HG2 H 1.476 0.020 2 29 4 4 LYS HG3 H 1.436 0.020 2 30 4 4 LYS HD2 H 1.646 0.020 1 31 4 4 LYS HD3 H 1.646 0.020 1 32 4 4 LYS C C 176.387 0.300 1 33 4 4 LYS CA C 55.908 0.300 1 34 4 4 LYS CB C 34.035 0.300 1 35 4 4 LYS CG C 25.202 0.300 1 36 4 4 LYS CD C 29.521 0.300 1 37 4 4 LYS CE C 41.809 0.300 1 38 4 4 LYS N N 122.391 0.300 1 39 5 5 GLY H H 8.954 0.020 1 40 5 5 GLY HA2 H 4.656 0.020 2 41 5 5 GLY HA3 H 4.174 0.020 2 42 5 5 GLY C C 173.751 0.300 1 43 5 5 GLY CA C 45.343 0.300 1 44 5 5 GLY N N 112.850 0.300 1 45 6 6 GLU H H 8.456 0.020 1 46 6 6 GLU HA H 5.182 0.020 1 47 6 6 GLU HB2 H 1.855 0.020 2 48 6 6 GLU HB3 H 1.612 0.020 2 49 6 6 GLU HG2 H 2.194 0.020 1 50 6 6 GLU HG3 H 2.194 0.020 1 51 6 6 GLU C C 174.770 0.300 1 52 6 6 GLU CA C 53.806 0.300 1 53 6 6 GLU CB C 34.339 0.300 1 54 6 6 GLU CG C 35.920 0.300 1 55 6 6 GLU N N 121.309 0.300 1 56 7 7 CYS H H 9.405 0.020 1 57 7 7 CYS HA H 6.300 0.020 1 58 7 7 CYS HB2 H 3.500 0.020 2 59 7 7 CYS HB3 H 2.750 0.020 2 60 7 7 CYS C C 170.626 0.300 1 61 7 7 CYS CA C 51.965 0.300 1 62 7 7 CYS CB C 43.585 0.300 1 63 7 7 CYS N N 120.208 0.300 1 64 8 8 PHE H H 8.806 0.020 1 65 8 8 PHE HA H 4.842 0.020 1 66 8 8 PHE HB2 H 3.308 0.020 2 67 8 8 PHE HB3 H 2.892 0.020 2 68 8 8 PHE HD1 H 7.185 0.020 1 69 8 8 PHE HD2 H 7.185 0.020 1 70 8 8 PHE C C 176.683 0.300 1 71 8 8 PHE CA C 57.340 0.300 1 72 8 8 PHE CB C 42.226 0.300 1 73 8 8 PHE N N 117.890 0.300 1 74 9 9 THR H H 9.059 0.020 1 75 9 9 THR HA H 4.051 0.020 1 76 9 9 THR HB H 4.119 0.020 1 77 9 9 THR HG2 H 0.965 0.020 1 78 9 9 THR C C 177.900 0.300 1 79 9 9 THR CA C 64.132 0.300 1 80 9 9 THR CB C 69.740 0.300 1 81 9 9 THR CG2 C 21.679 0.300 1 82 9 9 THR N N 113.927 0.300 1 83 10 10 LYS H H 9.099 0.020 1 84 10 10 LYS HA H 4.007 0.020 1 85 10 10 LYS HB2 H 1.951 0.020 2 86 10 10 LYS HB3 H 1.695 0.020 2 87 10 10 LYS HG2 H 1.364 0.020 2 88 10 10 LYS HG3 H 1.324 0.020 2 89 10 10 LYS HD2 H 1.652 0.020 1 90 10 10 LYS HD3 H 1.652 0.020 1 91 10 10 LYS C C 177.197 0.300 1 92 10 10 LYS CA C 60.036 0.300 1 93 10 10 LYS CB C 31.445 0.300 1 94 10 10 LYS CG C 24.374 0.300 1 95 10 10 LYS CD C 29.032 0.300 1 96 10 10 LYS CE C 41.998 0.300 1 97 10 10 LYS N N 125.469 0.300 1 98 11 11 ASP H H 7.807 0.020 1 99 11 11 ASP HA H 4.677 0.020 1 100 11 11 ASP HB2 H 2.714 0.020 2 101 11 11 ASP HB3 H 2.520 0.020 2 102 11 11 ASP C C 176.226 0.300 1 103 11 11 ASP CA C 51.984 0.300 1 104 11 11 ASP CB C 40.917 0.300 1 105 11 11 ASP N N 112.993 0.300 1 106 12 12 ASN H H 7.690 0.020 1 107 12 12 ASN HA H 4.695 0.020 1 108 12 12 ASN HB2 H 3.265 0.020 2 109 12 12 ASN HB3 H 2.338 0.020 2 110 12 12 ASN HD21 H 6.549 0.020 1 111 12 12 ASN HD22 H 7.289 0.020 1 112 12 12 ASN C C 174.282 0.300 1 113 12 12 ASN CA C 53.787 0.300 1 114 12 12 ASN CB C 37.529 0.300 1 115 12 12 ASN N N 121.005 0.300 1 116 12 12 ASN ND2 N 114.010 0.300 1 117 13 13 THR H H 7.857 0.020 1 118 13 13 THR HA H 4.879 0.020 1 119 13 13 THR HB H 3.923 0.020 1 120 13 13 THR HG2 H 1.026 0.020 1 121 13 13 THR C C 172.821 0.300 1 122 13 13 THR CA C 60.492 0.300 1 123 13 13 THR CB C 72.489 0.300 1 124 13 13 THR CG2 C 22.056 0.300 1 125 13 13 THR N N 108.391 0.300 1 126 14 14 CYS H H 9.460 0.020 1 127 14 14 CYS HA H 4.886 0.020 1 128 14 14 CYS HB2 H 2.777 0.020 2 129 14 14 CYS HB3 H 2.726 0.020 2 130 14 14 CYS C C 172.357 0.300 1 131 14 14 CYS CA C 53.768 0.300 1 132 14 14 CYS CB C 42.471 0.300 1 133 14 14 CYS N N 120.402 0.300 1 134 15 15 LYS H H 9.337 0.020 1 135 15 15 LYS HA H 5.351 0.020 1 136 15 15 LYS HB2 H 2.073 0.020 2 137 15 15 LYS HB3 H 1.832 0.020 2 138 15 15 LYS HG2 H 1.397 0.020 2 139 15 15 LYS HG3 H 1.147 0.020 2 140 15 15 LYS HD2 H 1.587 0.020 1 141 15 15 LYS HD3 H 1.587 0.020 1 142 15 15 LYS HE2 H 2.911 0.020 2 143 15 15 LYS HE3 H 2.748 0.020 2 144 15 15 LYS C C 175.305 0.300 1 145 15 15 LYS CA C 55.064 0.300 1 146 15 15 LYS CB C 33.973 0.300 1 147 15 15 LYS CG C 25.152 0.300 1 148 15 15 LYS CD C 29.680 0.300 1 149 15 15 LYS CE C 41.873 0.300 1 150 15 15 LYS N N 130.983 0.300 1 151 16 16 TYR H H 8.770 0.020 1 152 16 16 TYR HA H 5.207 0.020 1 153 16 16 TYR HB2 H 2.798 0.020 2 154 16 16 TYR HB3 H 2.588 0.020 2 155 16 16 TYR HD1 H 6.496 0.020 1 156 16 16 TYR HD2 H 6.496 0.020 1 157 16 16 TYR HE1 H 5.760 0.020 1 158 16 16 TYR HE2 H 5.760 0.020 1 159 16 16 TYR C C 171.944 0.300 1 160 16 16 TYR CA C 55.219 0.300 1 161 16 16 TYR CB C 40.732 0.300 1 162 16 16 TYR N N 125.913 0.300 1 163 17 17 LYS H H 8.236 0.020 1 164 17 17 LYS HA H 5.500 0.020 1 165 17 17 LYS HB2 H 1.672 0.020 2 166 17 17 LYS HB3 H 1.449 0.020 2 167 17 17 LYS HG2 H 1.261 0.020 2 168 17 17 LYS HG3 H 1.149 0.020 2 169 17 17 LYS HD2 H 1.501 0.020 1 170 17 17 LYS HD3 H 1.501 0.020 1 171 17 17 LYS HE2 H 2.522 0.020 2 172 17 17 LYS HE3 H 1.984 0.020 2 173 17 17 LYS C C 176.923 0.300 1 174 17 17 LYS CA C 54.364 0.300 1 175 17 17 LYS CB C 36.424 0.300 1 176 17 17 LYS CG C 25.096 0.300 1 177 17 17 LYS CD C 29.701 0.300 1 178 17 17 LYS CE C 41.943 0.300 1 179 17 17 LYS N N 118.313 0.300 1 180 18 18 ILE H H 8.474 0.020 1 181 18 18 ILE HA H 4.062 0.020 1 182 18 18 ILE HB H 1.595 0.020 1 183 18 18 ILE HG12 H 1.009 0.020 2 184 18 18 ILE HG13 H -0.100 0.020 2 185 18 18 ILE HG2 H 0.711 0.020 1 186 18 18 ILE HD1 H 0.189 0.020 1 187 18 18 ILE C C 177.051 0.300 1 188 18 18 ILE CA C 61.730 0.300 1 189 18 18 ILE CB C 39.923 0.300 1 190 18 18 ILE CG1 C 25.402 0.300 1 191 18 18 ILE CG2 C 16.696 0.300 1 192 18 18 ILE CD1 C 13.783 0.300 1 193 18 18 ILE N N 118.975 0.300 1 194 19 19 ASP H H 9.574 0.020 1 195 19 19 ASP HA H 4.279 0.020 1 196 19 19 ASP HB2 H 2.975 0.020 2 197 19 19 ASP HB3 H 2.616 0.020 2 198 19 19 ASP CA C 55.413 0.300 1 199 19 19 ASP CB C 39.652 0.300 1 200 19 19 ASP N N 130.321 0.300 1 201 20 20 GLY H H 8.583 0.020 1 202 20 20 GLY HA2 H 4.154 0.020 2 203 20 20 GLY HA3 H 3.557 0.020 2 204 20 20 GLY C C 173.495 0.300 1 205 20 20 GLY CA C 45.318 0.300 1 206 20 20 GLY N N 103.267 0.300 1 207 21 21 LYS H H 7.840 0.020 1 208 21 21 LYS HA H 4.403 0.020 1 209 21 21 LYS HB2 H 1.700 0.020 2 210 21 21 LYS HB3 H 1.603 0.020 2 211 21 21 LYS HG2 H 1.307 0.020 2 212 21 21 LYS HG3 H 1.061 0.020 2 213 21 21 LYS HD2 H 1.601 0.020 1 214 21 21 LYS HD3 H 1.601 0.020 1 215 21 21 LYS HE2 H 2.825 0.020 1 216 21 21 LYS HE3 H 2.825 0.020 1 217 21 21 LYS C C 174.548 0.300 1 218 21 21 LYS CA C 54.776 0.300 1 219 21 21 LYS CB C 34.175 0.300 1 220 21 21 LYS CG C 24.892 0.300 1 221 21 21 LYS CD C 29.032 0.300 1 222 21 21 LYS CE C 42.024 0.300 1 223 21 21 LYS N N 123.439 0.300 1 224 22 22 THR H H 8.190 0.020 1 225 22 22 THR HA H 4.257 0.020 1 226 22 22 THR HB H 3.691 0.020 1 227 22 22 THR HG2 H 0.904 0.020 1 228 22 22 THR C C 173.036 0.300 1 229 22 22 THR CA C 63.248 0.300 1 230 22 22 THR CB C 69.139 0.300 1 231 22 22 THR CG2 C 22.421 0.300 1 232 22 22 THR N N 119.144 0.300 1 233 23 23 TYR H H 8.901 0.020 1 234 23 23 TYR HA H 4.148 0.020 1 235 23 23 TYR HB2 H 2.288 0.020 2 236 23 23 TYR HB3 H 1.069 0.020 2 237 23 23 TYR HD1 H 6.743 0.020 1 238 23 23 TYR HD2 H 6.743 0.020 1 239 23 23 TYR HE1 H 6.604 0.020 1 240 23 23 TYR HE2 H 6.604 0.020 1 241 23 23 TYR C C 172.444 0.300 1 242 23 23 TYR CA C 56.688 0.300 1 243 23 23 TYR CB C 41.226 0.300 1 244 23 23 TYR N N 127.281 0.300 1 245 24 24 LEU H H 7.997 0.020 1 246 24 24 LEU HA H 5.201 0.020 1 247 24 24 LEU HB2 H 1.512 0.020 2 248 24 24 LEU HB3 H 1.242 0.020 2 249 24 24 LEU HD1 H 0.768 0.020 1 250 24 24 LEU C C 177.062 0.300 1 251 24 24 LEU CA C 53.196 0.300 1 252 24 24 LEU CB C 45.077 0.300 1 253 24 24 LEU CG C 27.340 0.300 1 254 24 24 LEU CD1 C 24.225 0.300 1 255 24 24 LEU N N 117.718 0.300 1 256 25 25 ALA H H 9.016 0.020 1 257 25 25 ALA HA H 4.730 0.020 1 258 25 25 ALA HB H 1.326 0.020 1 259 25 25 ALA C C 175.988 0.300 1 260 25 25 ALA CA C 50.256 0.300 1 261 25 25 ALA CB C 23.449 0.300 1 262 25 25 ALA N N 125.536 0.300 1 263 26 26 LYS H H 8.794 0.020 1 264 26 26 LYS HA H 4.278 0.020 1 265 26 26 LYS HB2 H 1.703 0.020 2 266 26 26 LYS HB3 H 1.914 0.020 2 267 26 26 LYS HD2 H 1.709 0.020 1 268 26 26 LYS HD3 H 1.709 0.020 1 269 26 26 LYS HE2 H 2.901 0.020 1 270 26 26 LYS HE3 H 2.901 0.020 1 271 26 26 LYS C C 177.117 0.300 1 272 26 26 LYS CA C 57.059 0.300 1 273 26 26 LYS CB C 32.489 0.300 1 274 26 26 LYS CG C 24.701 0.300 1 275 26 26 LYS CD C 28.831 0.300 1 276 26 26 LYS CE C 41.876 0.300 1 277 26 26 LYS N N 122.397 0.300 1 278 27 27 CYS H H 8.668 0.020 1 279 27 27 CYS HA H 4.555 0.020 1 280 27 27 CYS HB2 H 2.814 0.020 2 281 27 27 CYS HB3 H 2.981 0.020 2 282 27 27 CYS C C 171.697 0.300 1 283 27 27 CYS CA C 55.178 0.300 1 284 27 27 CYS CB C 39.052 0.300 1 285 27 27 CYS N N 120.973 0.300 1 286 28 28 PRO HA H 4.451 0.020 1 287 28 28 PRO HB2 H 2.334 0.020 2 288 28 28 PRO HB3 H 1.954 0.020 2 289 28 28 PRO HG2 H 2.285 0.020 2 290 28 28 PRO HG3 H 2.030 0.020 2 291 28 28 PRO HD2 H 3.700 0.020 2 292 28 28 PRO HD3 H 3.476 0.020 2 293 28 28 PRO C C 175.669 0.300 1 294 28 28 PRO CA C 63.449 0.300 1 295 28 28 PRO CB C 31.368 0.300 1 296 28 28 PRO CG C 28.927 0.300 1 297 28 28 PRO CD C 50.249 0.300 1 298 29 29 SER H H 8.281 0.020 1 299 29 29 SER HA H 4.222 0.020 1 300 29 29 SER HB2 H 3.900 0.020 2 301 29 29 SER HB3 H 3.795 0.020 2 302 29 29 SER C C 174.708 0.300 1 303 29 29 SER CA C 58.395 0.300 1 304 29 29 SER CB C 64.472 0.300 1 305 29 29 SER N N 112.615 0.300 1 306 30 30 ALA H H 6.999 0.020 1 307 30 30 ALA HA H 4.252 0.020 1 308 30 30 ALA HB H 1.457 0.020 1 309 30 30 ALA C C 177.638 0.300 1 310 30 30 ALA CA C 52.108 0.300 1 311 30 30 ALA CB C 19.079 0.300 1 312 30 30 ALA N N 124.104 0.300 1 313 31 31 ALA H H 8.619 0.020 1 314 31 31 ALA HA H 3.863 0.020 1 315 31 31 ALA HB H 1.355 0.020 1 316 31 31 ALA C C 178.362 0.300 1 317 31 31 ALA CA C 54.995 0.300 1 318 31 31 ALA CB C 18.305 0.300 1 319 31 31 ALA N N 122.864 0.300 1 320 32 32 ASN H H 8.470 0.020 1 321 32 32 ASN HA H 4.528 0.020 1 322 32 32 ASN HB2 H 2.894 0.020 2 323 32 32 ASN HB3 H 2.697 0.020 2 324 32 32 ASN HD21 H 7.535 0.020 1 325 32 32 ASN HD22 H 6.808 0.020 1 326 32 32 ASN C C 175.335 0.300 1 327 32 32 ASN CA C 53.751 0.300 1 328 32 32 ASN CB C 37.606 0.300 1 329 32 32 ASN N N 110.399 0.300 1 330 32 32 ASN ND2 N 112.784 0.300 1 331 33 33 THR H H 7.493 0.020 1 332 33 33 THR HA H 4.450 0.020 1 333 33 33 THR HB H 4.202 0.020 1 334 33 33 THR HG1 H 5.116 0.020 1 335 33 33 THR HG2 H 0.827 0.020 1 336 33 33 THR C C 173.675 0.300 1 337 33 33 THR CA C 60.936 0.300 1 338 33 33 THR CB C 69.777 0.300 1 339 33 33 THR CG2 C 22.315 0.300 1 340 33 33 THR N N 107.268 0.300 1 341 34 34 LYS H H 7.116 0.020 1 342 34 34 LYS HA H 4.578 0.020 1 343 34 34 LYS HB2 H 1.827 0.020 1 344 34 34 LYS HB3 H 1.827 0.020 1 345 34 34 LYS HG2 H 1.364 0.020 2 346 34 34 LYS HG3 H 0.906 0.020 2 347 34 34 LYS C C 174.928 0.300 1 348 34 34 LYS CA C 55.038 0.300 1 349 34 34 LYS CB C 32.951 0.300 1 350 34 34 LYS CG C 22.799 0.300 1 351 34 34 LYS CD C 29.300 0.300 1 352 34 34 LYS CE C 41.961 0.300 1 353 34 34 LYS N N 119.063 0.300 1 354 35 35 CYS H H 8.179 0.020 1 355 35 35 CYS HA H 4.360 0.020 1 356 35 35 CYS HB2 H 2.885 0.020 2 357 35 35 CYS HB3 H 3.254 0.020 2 358 35 35 CYS C C 176.052 0.300 1 359 35 35 CYS CA C 57.052 0.300 1 360 35 35 CYS CB C 39.919 0.300 1 361 35 35 CYS N N 115.872 0.300 1 362 36 36 GLU H H 9.557 0.020 1 363 36 36 GLU HA H 4.116 0.020 1 364 36 36 GLU HB2 H 1.939 0.020 1 365 36 36 GLU HB3 H 1.939 0.020 1 366 36 36 GLU HG2 H 2.358 0.020 2 367 36 36 GLU HG3 H 2.195 0.020 2 368 36 36 GLU C C 175.718 0.300 1 369 36 36 GLU CA C 57.836 0.300 1 370 36 36 GLU CB C 31.436 0.300 1 371 36 36 GLU CG C 36.458 0.300 1 372 36 36 GLU N N 130.469 0.300 1 373 37 37 LYS H H 6.946 0.020 1 374 37 37 LYS HA H 4.218 0.020 1 375 37 37 LYS HB2 H 1.574 0.020 1 376 37 37 LYS HB3 H 1.574 0.020 1 377 37 37 LYS HG2 H 1.349 0.020 1 378 37 37 LYS HG3 H 1.349 0.020 1 379 37 37 LYS HD2 H 1.638 0.020 1 380 37 37 LYS HD3 H 1.638 0.020 1 381 37 37 LYS C C 173.101 0.300 1 382 37 37 LYS CA C 55.249 0.300 1 383 37 37 LYS CB C 35.483 0.300 1 384 37 37 LYS CG C 24.526 0.300 1 385 37 37 LYS CD C 29.294 0.300 1 386 37 37 LYS CE C 42.099 0.300 1 387 37 37 LYS N N 117.809 0.300 1 388 38 38 ASP H H 8.599 0.020 1 389 38 38 ASP HA H 4.616 0.020 1 390 38 38 ASP HB2 H 2.682 0.020 2 391 38 38 ASP HB3 H 2.574 0.020 2 392 38 38 ASP C C 177.977 0.300 1 393 38 38 ASP CA C 55.501 0.300 1 394 38 38 ASP CB C 40.315 0.300 1 395 38 38 ASP N N 125.156 0.300 1 396 39 39 GLY H H 8.954 0.020 1 397 39 39 GLY HA2 H 4.222 0.020 2 398 39 39 GLY HA3 H 3.402 0.020 2 399 39 39 GLY C C 173.966 0.300 1 400 39 39 GLY CA C 44.695 0.300 1 401 39 39 GLY N N 111.805 0.300 1 402 40 40 ASN H H 7.729 0.020 1 403 40 40 ASN HA H 4.499 0.020 1 404 40 40 ASN HB2 H 3.309 0.020 2 405 40 40 ASN HB3 H 3.253 0.020 2 406 40 40 ASN HD21 H 7.206 0.020 1 407 40 40 ASN HD22 H 7.929 0.020 1 408 40 40 ASN C C 174.259 0.300 1 409 40 40 ASN CA C 52.405 0.300 1 410 40 40 ASN CB C 38.043 0.300 1 411 40 40 ASN N N 121.861 0.300 1 412 40 40 ASN ND2 N 109.431 0.300 1 413 41 41 LYS H H 8.328 0.020 1 414 41 41 LYS HA H 4.269 0.020 1 415 41 41 LYS HB2 H 1.709 0.020 1 416 41 41 LYS HB3 H 1.709 0.020 1 417 41 41 LYS HG2 H 0.779 0.020 1 418 41 41 LYS HG3 H 0.779 0.020 1 419 41 41 LYS HD2 H 1.291 0.020 2 420 41 41 LYS HD3 H 0.953 0.020 2 421 41 41 LYS HE2 H 2.990 0.020 1 422 41 41 LYS HE3 H 2.990 0.020 1 423 41 41 LYS C C 174.861 0.300 1 424 41 41 LYS CA C 57.171 0.300 1 425 41 41 LYS CB C 32.909 0.300 1 426 41 41 LYS CG C 24.757 0.300 1 427 41 41 LYS CD C 29.433 0.300 1 428 41 41 LYS CE C 41.274 0.300 1 429 41 41 LYS N N 119.997 0.300 1 430 42 42 CYS H H 7.855 0.020 1 431 42 42 CYS HA H 5.667 0.020 1 432 42 42 CYS HB2 H 3.458 0.020 2 433 42 42 CYS HB3 H 3.381 0.020 2 434 42 42 CYS C C 172.151 0.300 1 435 42 42 CYS CA C 54.215 0.300 1 436 42 42 CYS CB C 52.636 0.300 1 437 42 42 CYS N N 115.810 0.300 1 438 43 43 THR H H 9.279 0.020 1 439 43 43 THR HA H 5.452 0.020 1 440 43 43 THR HB H 4.012 0.020 1 441 43 43 THR C C 172.221 0.300 1 442 43 43 THR CA C 58.949 0.300 1 443 43 43 THR CB C 73.137 0.300 1 444 43 43 THR CG2 C 22.250 0.300 1 445 43 43 THR N N 110.247 0.300 1 446 44 44 TYR H H 8.541 0.020 1 447 44 44 TYR HA H 4.870 0.020 1 448 44 44 TYR HB2 H 2.032 0.020 2 449 44 44 TYR HB3 H 1.694 0.020 2 450 44 44 TYR HD1 H 6.422 0.020 1 451 44 44 TYR HD2 H 6.422 0.020 1 452 44 44 TYR HE1 H 6.356 0.020 1 453 44 44 TYR HE2 H 6.356 0.020 1 454 44 44 TYR C C 173.043 0.300 1 455 44 44 TYR CA C 55.982 0.300 1 456 44 44 TYR CB C 41.255 0.300 1 457 44 44 TYR N N 120.492 0.300 1 458 45 45 ASP H H 7.753 0.020 1 459 45 45 ASP HA H 4.878 0.020 1 460 45 45 ASP HB2 H 3.122 0.020 2 461 45 45 ASP HB3 H 2.329 0.020 2 462 45 45 ASP C C 176.296 0.300 1 463 45 45 ASP CA C 51.467 0.300 1 464 45 45 ASP CB C 41.854 0.300 1 465 45 45 ASP N N 127.733 0.300 1 466 46 46 SER H H 8.714 0.020 1 467 46 46 SER HA H 3.864 0.020 1 468 46 46 SER HB2 H 4.326 0.020 2 469 46 46 SER HB3 H 3.908 0.020 2 470 46 46 SER C C 175.157 0.300 1 471 46 46 SER CA C 59.831 0.300 1 472 46 46 SER CB C 63.765 0.300 1 473 46 46 SER N N 118.804 0.300 1 474 47 47 TYR H H 8.680 0.020 1 475 47 47 TYR HA H 4.440 0.020 1 476 47 47 TYR HB2 H 3.020 0.020 2 477 47 47 TYR HB3 H 2.949 0.020 2 478 47 47 TYR HD1 H 7.020 0.020 1 479 47 47 TYR HD2 H 7.020 0.020 1 480 47 47 TYR HE1 H 7.340 0.020 1 481 47 47 TYR HE2 H 7.340 0.020 1 482 47 47 TYR C C 176.365 0.300 1 483 47 47 TYR CA C 59.749 0.300 1 484 47 47 TYR CB C 38.538 0.300 1 485 47 47 TYR N N 123.360 0.300 1 486 48 48 ASN H H 7.374 0.020 1 487 48 48 ASN HA H 4.437 0.020 1 488 48 48 ASN HB2 H 2.716 0.020 2 489 48 48 ASN HB3 H 2.513 0.020 2 490 48 48 ASN HD21 H 7.695 0.020 1 491 48 48 ASN HD22 H 6.807 0.020 1 492 48 48 ASN C C 174.944 0.300 1 493 48 48 ASN CA C 51.769 0.300 1 494 48 48 ASN CB C 38.667 0.300 1 495 48 48 ASN N N 113.922 0.300 1 496 48 48 ASN ND2 N 111.045 0.300 1 497 49 49 ARG H H 7.964 0.020 1 498 49 49 ARG HA H 3.619 0.020 1 499 49 49 ARG HB2 H 2.042 0.020 2 500 49 49 ARG HB3 H 1.956 0.020 2 501 49 49 ARG HG2 H 1.506 0.020 2 502 49 49 ARG HG3 H 1.377 0.020 2 503 49 49 ARG HD2 H 3.140 0.020 1 504 49 49 ARG HD3 H 3.140 0.020 1 505 49 49 ARG C C 174.819 0.300 1 506 49 49 ARG CA C 57.055 0.300 1 507 49 49 ARG CB C 26.404 0.300 1 508 49 49 ARG CG C 27.494 0.300 1 509 49 49 ARG CD C 43.582 0.300 1 510 49 49 ARG N N 115.701 0.300 1 511 50 50 LYS H H 7.481 0.020 1 512 50 50 LYS HA H 4.326 0.020 1 513 50 50 LYS HB2 H 1.561 0.020 1 514 50 50 LYS HB3 H 1.561 0.020 1 515 50 50 LYS HG2 H 1.206 0.020 1 516 50 50 LYS HG3 H 1.206 0.020 1 517 50 50 LYS HE2 H 2.882 0.020 1 518 50 50 LYS HE3 H 2.882 0.020 1 519 50 50 LYS C C 175.769 0.300 1 520 50 50 LYS CA C 56.062 0.300 1 521 50 50 LYS CB C 34.380 0.300 1 522 50 50 LYS CG C 25.035 0.300 1 523 50 50 LYS CD C 29.135 0.300 1 524 50 50 LYS CE C 42.063 0.300 1 525 50 50 LYS N N 118.409 0.300 1 526 51 51 VAL H H 8.565 0.020 1 527 51 51 VAL HA H 5.020 0.020 1 528 51 51 VAL HB H 1.995 0.020 1 529 51 51 VAL HG1 H 1.057 0.020 2 530 51 51 VAL HG2 H 1.026 0.020 2 531 51 51 VAL C C 174.535 0.300 1 532 51 51 VAL CA C 60.012 0.300 1 533 51 51 VAL CB C 34.468 0.300 1 534 51 51 VAL CG1 C 23.245 0.300 1 535 51 51 VAL CG2 C 22.172 0.300 1 536 51 51 VAL N N 127.022 0.300 1 537 52 52 LYS H H 8.782 0.020 1 538 52 52 LYS HA H 4.548 0.020 1 539 52 52 LYS HB2 H 1.854 0.020 2 540 52 52 LYS HB3 H 1.404 0.020 2 541 52 52 LYS HG2 H 1.266 0.020 2 542 52 52 LYS HG3 H 0.516 0.020 2 543 52 52 LYS HE2 H 2.984 0.020 1 544 52 52 LYS HE3 H 2.984 0.020 1 545 52 52 LYS C C 175.830 0.300 1 546 52 52 LYS CA C 55.656 0.300 1 547 52 52 LYS CB C 35.356 0.300 1 548 52 52 LYS CG C 24.483 0.300 1 549 52 52 LYS CD C 29.290 0.300 1 550 52 52 LYS CE C 42.009 0.300 1 551 52 52 LYS N N 127.738 0.300 1 552 53 53 CYS H H 10.012 0.020 1 553 53 53 CYS HA H 5.061 0.020 1 554 53 53 CYS HB2 H 3.469 0.020 2 555 53 53 CYS HB3 H 3.269 0.020 2 556 53 53 CYS C C 170.863 0.300 1 557 53 53 CYS CA C 53.384 0.300 1 558 53 53 CYS CB C 43.854 0.300 1 559 53 53 CYS N N 121.930 0.300 1 560 54 54 ASP H H 7.676 0.020 1 561 54 54 ASP HA H 4.724 0.020 1 562 54 54 ASP HB2 H 2.567 0.020 2 563 54 54 ASP HB3 H 2.332 0.020 2 564 54 54 ASP C C 174.587 0.300 1 565 54 54 ASP CA C 53.659 0.300 1 566 54 54 ASP CB C 42.635 0.300 1 567 54 54 ASP N N 119.570 0.300 1 568 55 55 PHE H H 8.524 0.020 1 569 55 55 PHE HA H 4.346 0.020 1 570 55 55 PHE HB2 H 3.200 0.020 2 571 55 55 PHE HB3 H 2.713 0.020 2 572 55 55 PHE HD1 H 7.213 0.020 1 573 55 55 PHE HD2 H 7.213 0.020 1 574 55 55 PHE C C 175.910 0.300 1 575 55 55 PHE CA C 58.396 0.300 1 576 55 55 PHE CB C 39.450 0.300 1 577 55 55 PHE N N 121.511 0.300 1 578 56 56 ARG H H 8.403 0.020 1 579 56 56 ARG HA H 4.292 0.020 1 580 56 56 ARG HB2 H 1.756 0.020 1 581 56 56 ARG HB3 H 1.756 0.020 1 582 56 56 ARG HG2 H 1.528 0.020 1 583 56 56 ARG HG3 H 1.528 0.020 1 584 56 56 ARG HD2 H 3.133 0.020 1 585 56 56 ARG HD3 H 3.133 0.020 1 586 56 56 ARG C C 175.488 0.300 1 587 56 56 ARG CA C 56.427 0.300 1 588 56 56 ARG CB C 30.832 0.300 1 589 56 56 ARG CG C 27.050 0.300 1 590 56 56 ARG CD C 43.176 0.300 1 591 56 56 ARG N N 121.041 0.300 1 592 57 57 HIS H H 8.076 0.020 1 593 57 57 HIS HA H 4.394 0.020 1 594 57 57 HIS HB2 H 3.194 0.020 2 595 57 57 HIS HB3 H 3.025 0.020 2 596 57 57 HIS HD2 H 7.117 0.020 1 597 57 57 HIS C C 179.033 0.300 1 598 57 57 HIS CA C 57.255 0.300 1 599 57 57 HIS CB C 30.210 0.300 1 600 57 57 HIS N N 123.766 0.300 1 stop_ save_