data_34468 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the antifungal protein PAFC ; _BMRB_accession_number 34468 _BMRB_flat_file_name bmr34468.str _Entry_type original _Submission_date 2019-12-19 _Accession_date 2019-12-19 _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 Czajlik A. . . 2 Holzknecht J. . . 3 Marx F. . . 4 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" 312 "13C chemical shifts" 220 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-23 original BMRB . stop_ _Original_release_date 2020-01-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and dynamics of the antifungal protein PAFC ; _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 Czajlik A. . . 2 Holzknecht J. . . 3 Marx F. . . 4 Batta G. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'Pc21g12970 protein' _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 6639.278 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; DTCGGGYGVDQRRTNSPCQA SNGDRHFCGCDRTGIVECKG GKWTEIQDCGGASCRGVSQG GARC ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 THR 3 CYS 4 GLY 5 GLY 6 GLY 7 TYR 8 GLY 9 VAL 10 ASP 11 GLN 12 ARG 13 ARG 14 THR 15 ASN 16 SER 17 PRO 18 CYS 19 GLN 20 ALA 21 SER 22 ASN 23 GLY 24 ASP 25 ARG 26 HIS 27 PHE 28 CYS 29 GLY 30 CYS 31 ASP 32 ARG 33 THR 34 GLY 35 ILE 36 VAL 37 GLU 38 CYS 39 LYS 40 GLY 41 GLY 42 LYS 43 TRP 44 THR 45 GLU 46 ILE 47 GLN 48 ASP 49 CYS 50 GLY 51 GLY 52 ALA 53 SER 54 CYS 55 ARG 56 GLY 57 VAL 58 SER 59 GLN 60 GLY 61 GLY 62 ALA 63 ARG 64 CYS 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 $entity_1 'Penicillium rubens Wisconsin 54-1255' 500485 Eukaryota Fungi Penicillium rubens 10002 'Pc21g12970, PCH_Pc21g12970' 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' . . . . 10002 plasmid pSK275pafC 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, 1.5 mM PAFC, 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 1.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20 mM [U-100% 2H] acetic acid, 650 uM [U-100% 13C; U-100% 15N] PAFC, 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_1 650 uM '[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 TALOS _Version N loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task refinement 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 'CcpNmr Analysis' _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TopSpin _Version 3.1 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 'AVANCE III' _Field_strength 700.13 _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_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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 'methyl carbons' ppm 0.000 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0 DSS H 1 'methyl protons' ppm 0.000 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0 DSS N 15 'methyl protons' ppm 0.000 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 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-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '3D 1H-15N NOESY' '3D HN(COCA)CB' '3D HNCACB' '3D HN(CO)CA' '3D HNCA' '3D HNHA' '3D 1H-15N TOCSY' '3D HN(CA)CO' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_2 $sample_1 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 1 1 ASP HA H 4.505 0.020 1 2 1 1 ASP HB2 H 2.600 0.020 2 3 1 1 ASP HB3 H 3.048 0.020 2 4 1 1 ASP C C 173.766 0.300 1 5 1 1 ASP CA C 53.539 0.300 1 6 1 1 ASP CB C 39.720 0.300 1 7 2 2 THR H H 8.550 0.020 1 8 2 2 THR HA H 4.203 0.020 1 9 2 2 THR HB H 4.721 0.020 1 10 2 2 THR HG2 H 1.086 0.020 1 11 2 2 THR C C 173.814 0.300 1 12 2 2 THR CA C 61.237 0.300 1 13 2 2 THR CB C 68.862 0.300 1 14 2 2 THR CG2 C 21.555 0.020 1 15 2 2 THR N N 111.710 0.300 1 16 3 3 CYS H H 8.940 0.020 1 17 3 3 CYS HA H 3.851 0.020 1 18 3 3 CYS HB2 H 2.334 0.020 2 19 3 3 CYS HB3 H 1.547 0.020 2 20 3 3 CYS C C 173.273 0.300 1 21 3 3 CYS CA C 58.721 0.300 1 22 3 3 CYS CB C 41.616 0.300 1 23 3 3 CYS N N 115.592 0.300 1 24 4 4 GLY H H 7.410 0.020 1 25 4 4 GLY HA2 H 4.359 0.020 2 26 4 4 GLY HA3 H 3.645 0.020 2 27 4 4 GLY C C 174.606 0.300 1 28 4 4 GLY CA C 43.627 0.300 1 29 4 4 GLY N N 105.526 0.300 1 30 5 5 GLY H H 8.704 0.020 1 31 5 5 GLY HA2 H 3.892 0.020 2 32 5 5 GLY HA3 H 3.746 0.020 2 33 5 5 GLY C C 175.267 0.300 1 34 5 5 GLY CA C 46.762 0.300 1 35 5 5 GLY N N 108.966 0.300 1 36 6 6 GLY H H 8.789 0.020 1 37 6 6 GLY HA2 H 3.895 0.020 2 38 6 6 GLY HA3 H 3.663 0.020 2 39 6 6 GLY C C 174.324 0.300 1 40 6 6 GLY CA C 45.191 0.300 1 41 6 6 GLY N N 111.615 0.300 1 42 7 7 TYR H H 7.466 0.020 1 43 7 7 TYR HA H 4.546 0.020 1 44 7 7 TYR HB2 H 2.928 0.020 2 45 7 7 TYR HB3 H 2.770 0.020 2 46 7 7 TYR HD1 H 6.954 0.020 1 47 7 7 TYR HD2 H 6.954 0.020 1 48 7 7 TYR HE1 H 6.837 0.020 1 49 7 7 TYR HE2 H 6.837 0.020 1 50 7 7 TYR C C 175.929 0.300 1 51 7 7 TYR CA C 58.071 0.300 1 52 7 7 TYR CB C 39.889 0.300 1 53 7 7 TYR N N 119.218 0.300 1 54 8 8 GLY H H 9.473 0.020 1 55 8 8 GLY HA2 H 4.467 0.020 2 56 8 8 GLY HA3 H 3.638 0.020 2 57 8 8 GLY C C 175.914 0.300 1 58 8 8 GLY CA C 45.069 0.300 1 59 8 8 GLY N N 108.251 0.300 1 60 9 9 VAL H H 8.461 0.020 1 61 9 9 VAL HA H 4.226 0.020 1 62 9 9 VAL HB H 2.354 0.020 1 63 9 9 VAL HG1 H 1.142 0.020 2 64 9 9 VAL HG2 H 0.977 0.020 2 65 9 9 VAL C C 175.632 0.300 1 66 9 9 VAL CA C 63.134 0.300 1 67 9 9 VAL CB C 31.526 0.300 1 68 9 9 VAL CG1 C 21.157 0.300 2 69 9 9 VAL CG2 C 18.537 0.300 2 70 9 9 VAL N N 114.893 0.300 1 71 10 10 ASP H H 9.210 0.020 1 72 10 10 ASP HA H 4.728 0.020 1 73 10 10 ASP HB2 H 2.843 0.020 2 74 10 10 ASP HB3 H 2.017 0.020 2 75 10 10 ASP C C 174.817 0.300 1 76 10 10 ASP CA C 52.905 0.300 1 77 10 10 ASP CB C 40.144 0.300 1 78 10 10 ASP N N 117.604 0.300 1 79 11 11 GLN H H 7.235 0.020 1 80 11 11 GLN HA H 5.745 0.020 1 81 11 11 GLN HB2 H 1.856 0.020 2 82 11 11 GLN HB3 H 2.226 0.020 2 83 11 11 GLN HG2 H 1.680 0.020 2 84 11 11 GLN HG3 H 2.244 0.020 2 85 11 11 GLN HE21 H 7.132 0.020 1 86 11 11 GLN HE22 H 6.901 0.020 1 87 11 11 GLN C C 176.647 0.300 1 88 11 11 GLN CA C 54.469 0.300 1 89 11 11 GLN CB C 33.687 0.300 1 90 11 11 GLN CG C 36.862 0.300 1 91 11 11 GLN N N 117.836 0.300 1 92 11 11 GLN NE2 N 116.529 0.300 1 93 12 12 ARG H H 8.947 0.020 1 94 12 12 ARG HA H 3.825 0.020 1 95 12 12 ARG HB2 H -0.097 0.020 2 96 12 12 ARG HB3 H -0.357 0.020 2 97 12 12 ARG HG2 H 0.013 0.020 2 98 12 12 ARG HG3 H -0.927 0.020 2 99 12 12 ARG HD2 H 2.382 0.020 2 100 12 12 ARG HD3 H 2.810 0.020 2 101 12 12 ARG C C 172.316 0.300 1 102 12 12 ARG CA C 52.647 0.300 1 103 12 12 ARG CB C 32.639 0.300 1 104 12 12 ARG CG C 25.125 0.300 1 105 12 12 ARG CD C 41.660 0.300 1 106 12 12 ARG N N 124.944 0.300 1 107 13 13 ARG H H 7.112 0.020 1 108 13 13 ARG HA H 4.578 0.020 1 109 13 13 ARG HB2 H 1.514 0.020 2 110 13 13 ARG HB3 H 1.187 0.020 2 111 13 13 ARG HG2 H 1.591 0.020 1 112 13 13 ARG HD2 H 3.282 0.020 2 113 13 13 ARG HD3 H 3.164 0.020 2 114 13 13 ARG C C 176.981 0.300 1 115 13 13 ARG CA C 55.572 0.300 1 116 13 13 ARG CB C 30.287 0.300 1 117 13 13 ARG CG C 26.592 0.300 1 118 13 13 ARG CD C 43.107 0.300 1 119 13 13 ARG N N 117.248 0.300 1 120 14 14 THR H H 8.541 0.020 1 121 14 14 THR HA H 3.581 0.020 1 122 14 14 THR HB H 3.934 0.020 1 123 14 14 THR HG2 H 1.295 0.020 1 124 14 14 THR C C 173.823 0.300 1 125 14 14 THR CA C 66.038 0.300 1 126 14 14 THR CB C 67.836 0.300 1 127 14 14 THR CG2 C 22.899 0.300 1 128 14 14 THR N N 129.739 0.300 1 129 15 15 ASN H H 10.186 0.020 1 130 15 15 ASN HA H 4.347 0.020 1 131 15 15 ASN HB2 H 3.242 0.020 2 132 15 15 ASN HB3 H 3.129 0.020 2 133 15 15 ASN HD21 H 7.668 0.020 1 134 15 15 ASN HD22 H 7.060 0.020 1 135 15 15 ASN C C 173.194 0.300 1 136 15 15 ASN CA C 55.586 0.300 1 137 15 15 ASN CB C 36.946 0.300 1 138 15 15 ASN N N 121.150 0.300 1 139 15 15 ASN ND2 N 114.274 0.300 1 140 16 16 SER H H 8.293 0.020 1 141 16 16 SER HA H 5.018 0.020 1 142 16 16 SER HB2 H 4.172 0.020 2 143 16 16 SER HB3 H 3.760 0.020 2 144 16 16 SER C C 170.357 0.300 1 145 16 16 SER CA C 56.797 0.300 1 146 16 16 SER CB C 63.240 0.300 1 147 16 16 SER N N 116.349 0.300 1 148 17 17 PRO HB2 H 2.365 0.020 2 149 17 17 PRO HB3 H 1.851 0.020 2 150 17 17 PRO HG2 H 1.948 0.020 2 151 17 17 PRO HG3 H 2.187 0.020 2 152 17 17 PRO HD2 H 3.919 0.020 2 153 17 17 PRO HD3 H 3.777 0.020 2 154 17 17 PRO C C 174.690 0.300 1 155 17 17 PRO CA C 63.215 0.300 1 156 17 17 PRO CB C 32.799 0.300 1 157 17 17 PRO CG C 28.110 0.300 1 158 17 17 PRO CD C 50.778 0.300 1 159 18 18 CYS H H 7.553 0.020 1 160 18 18 CYS HA H 4.845 0.020 1 161 18 18 CYS HB2 H 1.816 0.020 2 162 18 18 CYS HB3 H 1.597 0.020 2 163 18 18 CYS C C 173.087 0.300 1 164 18 18 CYS CA C 52.507 0.300 1 165 18 18 CYS CB C 45.787 0.300 1 166 18 18 CYS N N 114.265 0.300 1 167 19 19 GLN H H 8.511 0.020 1 168 19 19 GLN HA H 4.339 0.020 1 169 19 19 GLN HB2 H 2.270 0.020 2 170 19 19 GLN HB3 H 1.925 0.020 2 171 19 19 GLN HG2 H 2.419 0.020 1 172 19 19 GLN C C 176.915 0.300 1 173 19 19 GLN CA C 55.229 0.300 1 174 19 19 GLN CB C 30.048 0.300 1 175 19 19 GLN CG C 34.022 0.300 1 176 19 19 GLN N N 119.755 0.300 1 177 20 20 ALA H H 8.891 0.020 1 178 20 20 ALA HA H 4.152 0.020 1 179 20 20 ALA HB H 1.449 0.020 1 180 20 20 ALA C C 179.195 0.300 1 181 20 20 ALA CA C 54.395 0.300 1 182 20 20 ALA CB C 17.884 0.300 1 183 20 20 ALA N N 126.316 0.300 1 184 21 21 SER H H 7.989 0.020 1 185 21 21 SER HA H 4.221 0.020 1 186 21 21 SER HB2 H 4.034 0.020 2 187 21 21 SER HB3 H 3.898 0.020 2 188 21 21 SER C C 175.509 0.300 1 189 21 21 SER CA C 59.592 0.300 1 190 21 21 SER CB C 62.170 0.300 1 191 21 21 SER N N 113.418 0.300 1 192 22 22 ASN H H 7.918 0.020 1 193 22 22 ASN HA H 4.451 0.020 1 194 22 22 ASN HB2 H 3.099 0.020 2 195 22 22 ASN HB3 H 2.531 0.020 2 196 22 22 ASN HD21 H 8.485 0.020 1 197 22 22 ASN HD22 H 7.557 0.020 1 198 22 22 ASN C C 176.110 0.300 1 199 22 22 ASN CA C 56.732 0.300 1 200 22 22 ASN CB C 41.057 0.300 1 201 22 22 ASN N N 120.226 0.300 1 202 22 22 ASN ND2 N 119.544 0.300 1 203 23 23 GLY H H 8.137 0.020 1 204 23 23 GLY HA2 H 3.902 0.020 2 205 23 23 GLY HA3 H 3.778 0.020 2 206 23 23 GLY C C 174.810 0.300 1 207 23 23 GLY CA C 46.984 0.300 1 208 23 23 GLY N N 107.591 0.300 1 209 24 24 ASP H H 8.559 0.020 1 210 24 24 ASP HA H 4.721 0.020 1 211 24 24 ASP HB2 H 2.943 0.020 2 212 24 24 ASP HB3 H 2.606 0.020 2 213 24 24 ASP C C 175.941 0.300 1 214 24 24 ASP CA C 52.695 0.300 1 215 24 24 ASP CB C 39.468 0.300 1 216 24 24 ASP N N 125.645 0.300 1 217 25 25 ARG H H 7.724 0.020 1 218 25 25 ARG HA H 4.119 0.020 1 219 25 25 ARG HB2 H 2.096 0.020 2 220 25 25 ARG HB3 H 1.718 0.020 2 221 25 25 ARG HG2 H 1.872 0.020 2 222 25 25 ARG HG3 H 2.058 0.020 2 223 25 25 ARG HD2 H 3.496 0.020 2 224 25 25 ARG HD3 H 3.340 0.020 2 225 25 25 ARG C C 177.167 0.300 1 226 25 25 ARG CA C 57.912 0.300 1 227 25 25 ARG CB C 32.032 0.300 1 228 25 25 ARG CG C 28.117 0.300 1 229 25 25 ARG CD C 44.119 0.300 1 230 25 25 ARG N N 118.308 0.300 1 231 26 26 HIS H H 8.593 0.020 1 232 26 26 HIS HA H 5.777 0.020 1 233 26 26 HIS HB2 H 3.139 0.020 2 234 26 26 HIS HB3 H 2.850 0.020 2 235 26 26 HIS HD2 H 7.083 0.020 1 236 26 26 HIS C C 173.065 0.300 1 237 26 26 HIS CA C 52.098 0.300 1 238 26 26 HIS CB C 30.695 0.300 1 239 26 26 HIS N N 118.988 0.300 1 240 27 27 PHE H H 8.654 0.020 1 241 27 27 PHE HA H 4.706 0.020 1 242 27 27 PHE HB2 H 2.669 0.020 2 243 27 27 PHE HB3 H 1.615 0.020 2 244 27 27 PHE HD1 H 6.939 0.020 1 245 27 27 PHE HD2 H 6.939 0.020 1 246 27 27 PHE HE1 H 7.367 0.020 1 247 27 27 PHE HE2 H 7.367 0.020 1 248 27 27 PHE HZ H 7.181 0.020 1 249 27 27 PHE C C 174.320 0.300 1 250 27 27 PHE CA C 56.747 0.300 1 251 27 27 PHE CB C 43.100 0.300 1 252 27 27 PHE N N 121.088 0.300 1 253 28 28 CYS H H 8.753 0.020 1 254 28 28 CYS HA H 5.572 0.020 1 255 28 28 CYS HB2 H 3.098 0.020 2 256 28 28 CYS HB3 H 2.555 0.020 2 257 28 28 CYS C C 175.754 0.300 1 258 28 28 CYS CA C 52.750 0.300 1 259 28 28 CYS CB C 40.728 0.300 1 260 28 28 CYS N N 117.615 0.300 1 261 29 29 GLY H H 8.435 0.020 1 262 29 29 GLY HA2 H 4.966 0.020 2 263 29 29 GLY HA3 H 4.012 0.020 2 264 29 29 GLY C C 177.785 0.300 1 265 29 29 GLY CA C 44.587 0.300 1 266 29 29 GLY N N 106.496 0.300 1 267 30 30 CYS H H 8.467 0.020 1 268 30 30 CYS HA H 4.308 0.020 1 269 30 30 CYS HB2 H 2.981 0.020 2 270 30 30 CYS HB3 H 2.629 0.020 2 271 30 30 CYS C C 175.098 0.300 1 272 30 30 CYS CA C 56.292 0.300 1 273 30 30 CYS CB C 35.840 0.300 1 274 30 30 CYS N N 117.191 0.300 1 275 31 31 ASP H H 8.068 0.020 1 276 31 31 ASP HA H 4.720 0.020 1 277 31 31 ASP HB2 H 3.120 0.020 2 278 31 31 ASP HB3 H 2.657 0.020 2 279 31 31 ASP C C 176.170 0.300 1 280 31 31 ASP CA C 52.814 0.300 1 281 31 31 ASP CB C 40.566 0.300 1 282 31 31 ASP N N 115.840 0.300 1 283 32 32 ARG H H 7.777 0.020 1 284 32 32 ARG HA H 3.518 0.020 1 285 32 32 ARG HB2 H 2.198 0.020 2 286 32 32 ARG HB3 H 2.092 0.020 2 287 32 32 ARG HG2 H 1.693 0.020 2 288 32 32 ARG HG3 H 1.405 0.020 2 289 32 32 ARG HD2 H 3.567 0.020 2 290 32 32 ARG HD3 H 3.220 0.020 2 291 32 32 ARG C C 173.745 0.300 1 292 32 32 ARG CA C 60.488 0.300 1 293 32 32 ARG CB C 26.700 0.300 1 294 32 32 ARG CG C 30.257 0.300 1 295 32 32 ARG CD C 42.838 0.300 1 296 32 32 ARG N N 107.861 0.300 1 297 33 33 THR H H 8.210 0.020 1 298 33 33 THR HA H 4.985 0.020 1 299 33 33 THR HB H 4.429 0.020 1 300 33 33 THR HG2 H 0.892 0.020 1 301 33 33 THR C C 174.115 0.300 1 302 33 33 THR CA C 62.431 0.300 1 303 33 33 THR CB C 70.001 0.300 1 304 33 33 THR CG2 C 20.498 0.300 1 305 33 33 THR N N 107.800 0.300 1 306 34 34 GLY H H 7.713 0.020 1 307 34 34 GLY HA2 H 4.945 0.020 2 308 34 34 GLY HA3 H 3.795 0.020 2 309 34 34 GLY C C 170.697 0.300 1 310 34 34 GLY CA C 44.934 0.300 1 311 34 34 GLY N N 108.650 0.300 1 312 35 35 ILE H H 8.395 0.020 1 313 35 35 ILE HA H 4.684 0.020 1 314 35 35 ILE HB H 1.511 0.020 1 315 35 35 ILE HG12 H 0.907 0.020 2 316 35 35 ILE HG13 H 1.445 0.020 2 317 35 35 ILE HG2 H 0.747 0.020 1 318 35 35 ILE HD1 H 0.713 0.020 1 319 35 35 ILE C C 176.389 0.300 1 320 35 35 ILE CA C 59.566 0.300 1 321 35 35 ILE CB C 39.879 0.300 1 322 35 35 ILE CG1 C 27.952 0.300 1 323 35 35 ILE CG2 C 18.002 0.300 1 324 35 35 ILE CD1 C 13.471 0.300 1 325 35 35 ILE N N 119.427 0.300 1 326 36 36 VAL H H 9.232 0.020 1 327 36 36 VAL HA H 5.528 0.020 1 328 36 36 VAL HB H 2.040 0.020 1 329 36 36 VAL HG1 H 0.687 0.020 2 330 36 36 VAL HG2 H 0.347 0.020 2 331 36 36 VAL C C 173.597 0.300 1 332 36 36 VAL CA C 57.934 0.300 1 333 36 36 VAL CB C 35.613 0.300 1 334 36 36 VAL CG1 C 21.644 0.300 2 335 36 36 VAL CG2 C 19.286 0.300 2 336 36 36 VAL N N 118.618 0.300 1 337 37 37 GLU H H 9.015 0.020 1 338 37 37 GLU HA H 5.247 0.020 1 339 37 37 GLU HB2 H 2.040 0.020 2 340 37 37 GLU HB3 H 1.776 0.020 2 341 37 37 GLU HG2 H 2.496 0.020 2 342 37 37 GLU HG3 H 2.255 0.020 2 343 37 37 GLU C C 174.211 0.300 1 344 37 37 GLU CA C 54.059 0.300 1 345 37 37 GLU CB C 35.920 0.300 1 346 37 37 GLU CG C 35.888 0.300 1 347 37 37 GLU N N 121.759 0.300 1 348 38 38 CYS H H 10.597 0.020 1 349 38 38 CYS HA H 4.034 0.020 1 350 38 38 CYS HB2 H 2.708 0.020 2 351 38 38 CYS HB3 H 1.208 0.020 2 352 38 38 CYS C C 172.967 0.300 1 353 38 38 CYS CA C 55.826 0.300 1 354 38 38 CYS CB C 38.026 0.300 1 355 38 38 CYS N N 131.520 0.300 1 356 39 39 LYS H H 8.232 0.020 1 357 39 39 LYS HA H 4.669 0.020 1 358 39 39 LYS HB2 H 1.778 0.020 2 359 39 39 LYS HB3 H 1.677 0.020 2 360 39 39 LYS HG2 H 1.357 0.020 1 361 39 39 LYS HD2 H 1.512 0.020 2 362 39 39 LYS HD3 H 1.629 0.020 2 363 39 39 LYS HE2 H 2.909 0.020 1 364 39 39 LYS C C 176.302 0.300 1 365 39 39 LYS CA C 55.354 0.300 1 366 39 39 LYS CB C 34.634 0.300 1 367 39 39 LYS CG C 24.227 0.300 1 368 39 39 LYS CD C 29.172 0.300 1 369 39 39 LYS CE C 41.555 0.300 1 370 39 39 LYS N N 131.482 0.300 1 371 40 40 GLY H H 9.108 0.020 1 372 40 40 GLY HA2 H 3.729 0.020 1 373 40 40 GLY C C 175.855 0.300 1 374 40 40 GLY CA C 46.904 0.300 1 375 40 40 GLY N N 114.709 0.300 1 376 41 41 GLY H H 8.250 0.020 1 377 41 41 GLY HA2 H 3.988 0.020 2 378 41 41 GLY HA3 H 3.677 0.020 2 379 41 41 GLY C C 174.665 0.300 1 380 41 41 GLY CA C 45.251 0.300 1 381 41 41 GLY N N 104.059 0.300 1 382 42 42 LYS H H 7.515 0.020 1 383 42 42 LYS HA H 4.989 0.020 1 384 42 42 LYS HB2 H 1.417 0.020 1 385 42 42 LYS HG2 H 1.187 0.020 1 386 42 42 LYS HD2 H 1.587 0.020 2 387 42 42 LYS HD3 H 1.499 0.004 2 388 42 42 LYS HE2 H 2.963 0.020 1 389 42 42 LYS C C 177.459 0.300 1 390 42 42 LYS CA C 54.493 0.300 1 391 42 42 LYS CB C 36.834 0.300 1 392 42 42 LYS CG C 24.086 0.300 1 393 42 42 LYS CD C 29.291 0.300 1 394 42 42 LYS CE C 42.188 0.300 1 395 42 42 LYS N N 119.364 0.300 1 396 43 43 TRP H H 8.775 0.020 1 397 43 43 TRP HA H 4.564 0.020 1 398 43 43 TRP HB2 H 3.379 0.020 2 399 43 43 TRP HB3 H 2.673 0.020 2 400 43 43 TRP HD1 H 7.182 0.020 1 401 43 43 TRP HE1 H 10.818 0.020 1 402 43 43 TRP HE3 H 6.944 0.020 1 403 43 43 TRP HZ2 H 7.315 0.020 1 404 43 43 TRP HZ3 H 7.260 0.020 1 405 43 43 TRP HH2 H 7.130 0.020 1 406 43 43 TRP C C 176.413 0.300 1 407 43 43 TRP CA C 57.746 0.300 1 408 43 43 TRP CB C 29.091 0.300 1 409 43 43 TRP N N 125.254 0.300 1 410 43 43 TRP NE1 N 130.853 0.300 1 411 44 44 THR H H 9.797 0.020 1 412 44 44 THR HA H 4.635 0.020 1 413 44 44 THR HB H 4.091 0.020 1 414 44 44 THR HG2 H 1.216 0.020 1 415 44 44 THR C C 173.364 0.300 1 416 44 44 THR CA C 62.453 0.300 1 417 44 44 THR CB C 71.660 0.300 1 418 44 44 THR CG2 C 19.989 0.300 1 419 44 44 THR N N 127.051 0.300 1 420 45 45 GLU H H 9.352 0.020 1 421 45 45 GLU HA H 4.724 0.020 1 422 45 45 GLU HB2 H 2.068 0.020 2 423 45 45 GLU HB3 H 1.883 0.020 2 424 45 45 GLU HG2 H 2.263 0.020 2 425 45 45 GLU HG3 H 2.207 0.020 2 426 45 45 GLU C C 176.411 0.300 1 427 45 45 GLU CA C 57.116 0.300 1 428 45 45 GLU CB C 28.218 0.300 1 429 45 45 GLU CG C 34.098 0.300 1 430 45 45 GLU N N 128.434 0.300 1 431 46 46 ILE H H 9.019 0.020 1 432 46 46 ILE HA H 4.573 0.020 1 433 46 46 ILE HB H 2.028 0.020 1 434 46 46 ILE HG12 H 1.042 0.020 2 435 46 46 ILE HG13 H 0.766 0.020 2 436 46 46 ILE HG2 H 0.913 0.020 1 437 46 46 ILE HD1 H 0.340 0.020 1 438 46 46 ILE C C 175.784 0.300 1 439 46 46 ILE CA C 60.557 0.300 1 440 46 46 ILE CB C 39.942 0.300 1 441 46 46 ILE CG1 C 26.479 0.300 1 442 46 46 ILE CG2 C 19.183 0.300 1 443 46 46 ILE CD1 C 13.913 0.300 1 444 46 46 ILE N N 120.637 0.300 1 445 47 47 GLN H H 7.238 0.020 1 446 47 47 GLN HA H 4.281 0.020 1 447 47 47 GLN HB2 H 1.623 0.020 2 448 47 47 GLN HB3 H 2.054 0.020 2 449 47 47 GLN HG2 H 2.375 0.020 2 450 47 47 GLN HG3 H 2.118 0.020 2 451 47 47 GLN HE21 H 7.540 0.020 1 452 47 47 GLN HE22 H 6.748 0.020 1 453 47 47 GLN C C 172.451 0.300 1 454 47 47 GLN CA C 56.428 0.300 1 455 47 47 GLN CB C 31.414 0.300 1 456 47 47 GLN CG C 33.176 0.300 1 457 47 47 GLN N N 121.156 0.300 1 458 47 47 GLN NE2 N 111.068 0.300 1 459 48 48 ASP H H 8.925 0.020 1 460 48 48 ASP HA H 5.079 0.020 1 461 48 48 ASP HB2 H 2.855 0.020 2 462 48 48 ASP HB3 H 2.540 0.020 2 463 48 48 ASP C C 176.922 0.300 1 464 48 48 ASP CA C 52.807 0.300 1 465 48 48 ASP CB C 41.819 0.300 1 466 48 48 ASP N N 127.167 0.300 1 467 49 49 CYS H H 9.733 0.020 1 468 49 49 CYS HA H 4.837 0.020 1 469 49 49 CYS HB2 H 3.467 0.020 2 470 49 49 CYS HB3 H 3.028 0.020 2 471 49 49 CYS C C 177.032 0.300 1 472 49 49 CYS CA C 52.993 0.300 1 473 49 49 CYS CB C 34.891 0.300 1 474 49 49 CYS N N 123.805 0.300 1 475 50 50 GLY H H 9.145 0.002 1 476 50 50 GLY HA2 H 4.046 0.020 2 477 50 50 GLY HA3 H 3.621 0.020 2 478 50 50 GLY C C 173.672 0.300 1 479 50 50 GLY CA C 46.345 0.300 1 480 50 50 GLY N N 112.183 0.300 1 481 51 51 GLY H H 7.669 0.020 1 482 51 51 GLY HA2 H 3.922 0.020 2 483 51 51 GLY HA3 H 3.852 0.020 2 484 51 51 GLY C C 172.718 0.300 1 485 51 51 GLY CA C 43.668 0.300 1 486 51 51 GLY N N 109.198 0.300 1 487 52 52 ALA H H 8.367 0.020 1 488 52 52 ALA HA H 4.335 0.020 1 489 52 52 ALA HB H 1.225 0.020 1 490 52 52 ALA C C 177.797 0.300 1 491 52 52 ALA CA C 51.166 0.300 1 492 52 52 ALA CB C 16.732 0.300 1 493 52 52 ALA N N 124.230 0.300 1 494 53 53 SER H H 7.999 0.020 1 495 53 53 SER HA H 4.486 0.020 1 496 53 53 SER HB2 H 4.222 0.020 2 497 53 53 SER HB3 H 3.380 0.020 2 498 53 53 SER C C 174.124 0.300 1 499 53 53 SER CA C 58.313 0.300 1 500 53 53 SER CB C 64.748 0.300 1 501 53 53 SER N N 114.311 0.300 1 502 54 54 CYS H H 8.827 0.020 1 503 54 54 CYS HA H 4.880 0.020 1 504 54 54 CYS HB2 H 2.810 0.020 2 505 54 54 CYS HB3 H 2.541 0.020 2 506 54 54 CYS C C 175.527 0.300 1 507 54 54 CYS CA C 58.744 0.300 1 508 54 54 CYS CB C 38.091 0.300 1 509 54 54 CYS N N 123.389 0.300 1 510 55 55 ARG H H 8.831 0.020 1 511 55 55 ARG HA H 4.382 0.020 1 512 55 55 ARG HB2 H 1.955 0.020 1 513 55 55 ARG HG2 H 1.778 0.020 2 514 55 55 ARG HG3 H 1.952 0.020 2 515 55 55 ARG HD2 H 3.330 0.020 2 516 55 55 ARG HD3 H 3.233 0.020 2 517 55 55 ARG C C 175.178 0.300 1 518 55 55 ARG CA C 57.005 0.300 1 519 55 55 ARG CB C 33.655 0.300 1 520 55 55 ARG CG C 26.477 0.300 1 521 55 55 ARG CD C 43.358 0.300 1 522 55 55 ARG N N 130.129 0.300 1 523 56 56 GLY H H 9.720 0.020 1 524 56 56 GLY HA2 H 4.521 0.020 2 525 56 56 GLY HA3 H 3.710 0.020 2 526 56 56 GLY C C 172.493 0.300 1 527 56 56 GLY CA C 44.577 0.300 1 528 56 56 GLY N N 113.770 0.300 1 529 57 57 VAL H H 8.985 0.020 1 530 57 57 VAL HA H 4.685 0.020 1 531 57 57 VAL HB H 2.533 0.020 1 532 57 57 VAL HG1 H 0.952 0.020 2 533 57 57 VAL HG2 H 0.719 0.020 2 534 57 57 VAL C C 177.254 0.300 1 535 57 57 VAL CA C 59.966 0.300 1 536 57 57 VAL CB C 35.587 0.300 1 537 57 57 VAL CG1 C 22.489 0.300 2 538 57 57 VAL CG2 C 18.879 0.300 2 539 57 57 VAL N N 116.091 0.300 1 540 58 58 SER H H 8.853 0.020 1 541 58 58 SER HA H 4.096 0.020 1 542 58 58 SER HB2 H 3.956 0.020 2 543 58 58 SER HB3 H 4.041 0.020 2 544 58 58 SER C C 176.110 0.300 1 545 58 58 SER CA C 61.615 0.300 1 546 58 58 SER CB C 62.505 0.300 1 547 58 58 SER N N 116.216 0.300 1 548 59 59 GLN H H 7.607 0.020 1 549 59 59 GLN HA H 4.511 0.020 1 550 59 59 GLN HB2 H 2.300 0.020 2 551 59 59 GLN HB3 H 1.864 0.020 2 552 59 59 GLN HG2 H 2.400 0.020 1 553 59 59 GLN HE21 H 7.501 0.020 1 554 59 59 GLN HE22 H 6.848 0.020 1 555 59 59 GLN C C 174.239 0.300 1 556 59 59 GLN CA C 55.770 0.300 1 557 59 59 GLN CB C 27.975 0.300 1 558 59 59 GLN CG C 33.799 0.300 1 559 59 59 GLN N N 115.677 0.300 1 560 59 59 GLN NE2 N 112.085 0.300 1 561 60 60 GLY H H 7.691 0.020 1 562 60 60 GLY HA2 H 3.565 0.020 2 563 60 60 GLY HA3 H 2.238 0.020 2 564 60 60 GLY C C 173.026 0.300 1 565 60 60 GLY CA C 44.583 0.300 1 566 60 60 GLY N N 112.208 0.300 1 567 61 61 GLY H H 8.723 0.020 1 568 61 61 GLY HA2 H 3.682 0.020 1 569 61 61 GLY C C 174.905 0.300 1 570 61 61 GLY CA C 46.191 0.300 1 571 61 61 GLY N N 111.802 0.300 1 572 62 62 ALA H H 7.477 0.020 1 573 62 62 ALA HA H 4.560 0.020 1 574 62 62 ALA HB H 1.007 0.020 1 575 62 62 ALA C C 176.432 0.300 1 576 62 62 ALA CA C 52.598 0.300 1 577 62 62 ALA CB C 20.732 0.300 1 578 62 62 ALA N N 120.116 0.300 1 579 63 63 ARG H H 8.229 0.020 1 580 63 63 ARG HA H 4.619 0.020 1 581 63 63 ARG HB2 H 1.976 0.020 2 582 63 63 ARG HB3 H 1.867 0.020 2 583 63 63 ARG HG2 H 1.816 0.020 2 584 63 63 ARG HG3 H 1.753 0.020 2 585 63 63 ARG HD2 H 3.280 0.020 2 586 63 63 ARG HD3 H 3.230 0.020 2 587 63 63 ARG C C 174.693 0.300 1 588 63 63 ARG CA C 54.676 0.300 1 589 63 63 ARG CB C 33.489 0.300 1 590 63 63 ARG CG C 26.096 0.300 1 591 63 63 ARG CD C 43.510 0.300 1 592 63 63 ARG N N 118.831 0.300 1 593 64 64 CYS H H 8.446 0.020 1 594 64 64 CYS HA H 4.312 0.020 1 595 64 64 CYS HB2 H 3.138 0.020 2 596 64 64 CYS HB3 H 2.581 0.020 2 597 64 64 CYS C C 179.612 0.300 1 598 64 64 CYS CA C 54.726 0.300 1 599 64 64 CYS CB C 37.053 0.300 1 600 64 64 CYS N N 124.525 0.300 1 stop_ save_