data_16087 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the antifungal protein PAF from Penicillium chrysogenum ; _BMRB_accession_number 16087 _BMRB_flat_file_name bmr16087.str _Entry_type original _Submission_date 2008-12-23 _Accession_date 2008-12-23 _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 Batta Gyula . . 2 Barna Terez . . 3 Gaspari Zoltan . . 4 Sandor Szabolcs . . 5 Kover Katalin E. . 6 Binder Ulrike . . 7 Sarg Bettina . . 8 Kaiserer Lydia . . 9 Chhillar Anil K. . 10 Eigentler Andrea . . 11 Leiter Eva . . 12 Hegedus Nikoletta . . 13 Pocsi Istvan . . 14 Lindner Herbert . . 15 Marx Florentine . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 110 "13C chemical shifts" 63 "15N chemical shifts" 53 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-05-29 original author . stop_ _Original_release_date 2009-05-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Functional aspects of the solution structure and dynamics of PAF--a highly-stable antifungal protein from Penicillium chrysogenum' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19459942 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Batta Gyula . . 2 Barna Terez . . 3 Gaspari Zoltan . . 4 Sandor Szabolcs . . 5 Kover Katalin E. . 6 Binder Ulrike . . 7 Sarg Bettina . . 8 Kaiserer Lydia . . 9 Chhillar Anil K. . 10 Eigentler Andrea . . 11 Leiter Eva . . 12 Hegedus Nikoletta . . 13 Pocsi Istvan . . 14 Lindner Herbert . . 15 Marx Florentine . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume 276 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2875 _Page_last 2890 _Year 2009 _Details . loop_ _Keyword 'Antifungal protein' PAF stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PAF _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PAF $PAF stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; All CYS residues form disulfide bonds (NMR independent result). Two alternative patterns are suggested: abcabc(7-36, 14-43, 28-54) abbacc(7-36, 14-28, 43-54) Putative S-S bond rearrangement has not been observed by NMR yet. ; save_ ######################## # Monomeric polymers # ######################## save_PAF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PAF _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function antifungal stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 55 _Mol_residue_sequence ; AKYTGKCTKSKNECKYKNDA GKDTFIKCPKFDNKKCTKDN NKCTVDTYNNAVDCD ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 LYS 3 TYR 4 THR 5 GLY 6 LYS 7 CYS 8 THR 9 LYS 10 SER 11 LYS 12 ASN 13 GLU 14 CYS 15 LYS 16 TYR 17 LYS 18 ASN 19 ASP 20 ALA 21 GLY 22 LYS 23 ASP 24 THR 25 PHE 26 ILE 27 LYS 28 CYS 29 PRO 30 LYS 31 PHE 32 ASP 33 ASN 34 LYS 35 LYS 36 CYS 37 THR 38 LYS 39 ASP 40 ASN 41 ASN 42 LYS 43 CYS 44 THR 45 VAL 46 ASP 47 THR 48 TYR 49 ASN 50 ASN 51 ALA 52 VAL 53 ASP 54 CYS 55 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-21 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19657 entity 100.00 55 100.00 100.00 1.65e-27 PDB 2KCN "Solution Structure Of The Antifungal Protein Paf From Penicillium Chrysogenum" 100.00 55 100.00 100.00 1.65e-27 PDB 2MHV "Solution Structure Of Penicillium Antifungal Protein Paf" 100.00 55 100.00 100.00 1.65e-27 EMBL CAP86946 "Pc24g00380 [Penicillium rubens Wisconsin 54-1255]" 100.00 92 100.00 100.00 8.34e-29 EMBL CDM32600 "Antifungal protein [Penicillium roqueforti FM164]" 100.00 92 100.00 100.00 8.34e-29 GB AAA92718 "antifungal protein [Penicillium chrysogenum]" 100.00 92 100.00 100.00 8.34e-29 GB ABE96639 "antifungal protein [Penicillium chrysogenum]" 100.00 92 100.00 100.00 8.34e-29 GB ABE96640 "antifungal protein [Penicillium chrysogenum]" 100.00 92 100.00 100.00 8.34e-29 PRF 2204241A "paf gene" 100.00 92 100.00 100.00 8.34e-29 REF XP_002566698 "Pc24g00380 [Penicillium rubens Wisconsin 54-1255]" 100.00 92 100.00 100.00 8.34e-29 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PAF 'Penicillium chrysogenum' 5076 Eukaryota Fungi Penicillium chrysogenum stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $PAF 'P. chrysogenum Q176 (ATCC 10002) was cultivated in minimal medium' . Penicillium chrysogenum . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PAF 1.6 mM '[U-100% 15N]' NACL 40 mM 'natural abundance' NAN3 0.04 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . Goddard . . 'GROMACS, Bekker, Berendse, Dijkstra' . . 'Guntert, Mumenthaler and Wuthrich' . . 'Herrmann, Guntert and Wuthrich' . . 'Laskowski and MacArthur' . . stop_ loop_ _Task 'automated NOE chemical shift assignment' 'chemical shift assignment' collection 'Molecular Dynamics Calculation' 'NMR structure calculation' 'protein structure data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.046 . M pH 5.0 . pH pressure 1.0 . atm temperature 304 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '4.70 ppm for H2O 1H chemical shifts, 15N and 13C shifts are determined indirectly from gyromagnetic ratios by UXNMR software' 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 water C 13 protons ppm 4.70 internal indirect . . . 0.25144953 water H 1 protons ppm 4.70 internal direct . . . 1 water N 15 protons ppm 4.70 internal 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' '2D 1H-13C HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PAF _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 3.938 0.02 1 2 1 1 ALA CA C 49.29 0.4 1 3 1 1 ALA CB C 17.23 0.4 1 4 2 2 LYS H H 8.219 0.02 1 5 2 2 LYS HA H 5.318 0.02 1 6 2 2 LYS CA C 52.348 0.4 1 7 2 2 LYS N N 120.076 0.4 1 8 3 3 TYR H H 8.999 0.02 1 9 3 3 TYR HA H 4.883 0.02 1 10 3 3 TYR CA C 53.848 0.4 1 11 3 3 TYR N N 122.80 0.4 1 12 4 4 THR H H 8.885 0.02 1 13 4 4 THR HA H 5.117 0.02 1 14 4 4 THR CA C 58.871 0.4 1 15 4 4 THR CB C 67.85 0.4 1 16 4 4 THR N N 117.092 0.4 1 17 5 5 GLY H H 9.159 0.02 1 18 5 5 GLY HA2 H 4.075 0.02 2 19 5 5 GLY HA3 H 4.075 0.02 2 20 5 5 GLY CA C 42.597 0.4 1 21 5 5 GLY N N 115.357 0.4 1 22 6 6 LYS H H 8.495 0.02 1 23 6 6 LYS HA H 5.460 0.02 1 24 6 6 LYS CA C 51.686 0.4 1 25 6 6 LYS N N 121.225 0.4 1 26 7 7 CYS H H 9.847 0.02 1 27 7 7 CYS HA H 6.406 0.02 1 28 7 7 CYS CA C 50.542 0.4 1 29 7 7 CYS N N 122.602 0.4 1 30 8 8 THR H H 8.726 0.02 1 31 8 8 THR HA H 4.793 0.02 1 32 8 8 THR CA C 57.418 0.4 1 33 8 8 THR CB C 68.45 0.4 1 34 8 8 THR N N 113.38 0.4 1 35 9 9 LYS H H 8.993 0.02 1 36 9 9 LYS HA H 3.627 0.02 1 37 9 9 LYS CA C 57.323 0.4 1 38 9 9 LYS N N 127.577 0.4 1 39 10 10 SER H H 9.424 0.02 1 40 10 10 SER HA H 4.094 0.02 1 41 10 10 SER CA C 59.187 0.4 1 42 10 10 SER CB C 59.2 0.4 1 43 10 10 SER N N 116.462 0.4 1 44 11 11 LYS H H 7.083 0.02 1 45 11 11 LYS HA H 4.258 0.02 1 46 11 11 LYS CA C 53.366 0.4 1 47 11 11 LYS N N 117.002 0.4 1 48 12 12 ASN H H 7.681 0.02 1 49 12 12 ASN HA H 4.646 0.02 1 50 12 12 ASN CA C 51.004 0.4 1 51 12 12 ASN N N 120.475 0.4 1 52 13 13 GLU H H 7.314 0.02 1 53 13 13 GLU HA H 4.960 0.02 1 54 13 13 GLU CA C 52.227 0.4 1 55 13 13 GLU N N 114.791 0.4 1 56 14 14 CYS H H 9.691 0.02 1 57 14 14 CYS HA H 4.738 0.02 1 58 14 14 CYS N N 123.353 0.4 1 59 15 15 LYS H H 8.714 0.02 1 60 15 15 LYS HA H 5.015 0.02 1 61 15 15 LYS CA C 51.724 0.4 1 62 15 15 LYS N N 130.54 0.4 1 63 16 16 TYR H H 9.038 0.02 1 64 16 16 TYR HA H 4.993 0.02 1 65 16 16 TYR CA C 52.239 0.4 1 66 16 16 TYR N N 126.577 0.4 1 67 17 17 LYS H H 8.453 0.02 1 68 17 17 LYS HA H 4.504 0.02 1 69 17 17 LYS CA C 51.878 0.4 1 70 17 17 LYS N N 120.816 0.4 1 71 18 18 ASN H H 7.811 0.02 1 72 18 18 ASN HA H 4.181 0.02 1 73 18 18 ASN CA C 48.245 0.4 1 74 18 18 ASN N N 122.171 0.4 1 75 19 19 ASP H H 8.284 0.02 1 76 19 19 ASP HA H 4.469 0.02 1 77 19 19 ASP CA C 54.562 0.4 1 78 19 19 ASP N N 117.497 0.4 1 79 20 20 ALA H H 7.482 0.02 1 80 20 20 ALA HA H 4.471 0.02 1 81 20 20 ALA CA C 48.893 0.4 1 82 20 20 ALA CB C 16.19 0.4 1 83 20 20 ALA N N 120.92 0.4 1 84 21 21 GLY H H 8.229 0.02 1 85 21 21 GLY HA2 H 4.173 0.02 2 86 21 21 GLY HA3 H 4.173 0.02 2 87 21 21 GLY CA C 43.316 0.4 1 88 21 21 GLY N N 107.36 0.4 1 89 22 22 LYS H H 7.721 0.02 1 90 22 22 LYS HA H 4.390 0.02 1 91 22 22 LYS CA C 51.822 0.4 1 92 22 22 LYS N N 120.479 0.4 1 93 23 23 ASP H H 8.641 0.02 1 94 23 23 ASP HA H 4.365 0.02 1 95 23 23 ASP CA C 53.04 0.4 1 96 23 23 ASP N N 126.541 0.4 1 97 24 24 THR H H 8.829 0.02 1 98 24 24 THR HA H 4.098 0.02 1 99 24 24 THR CA C 59.221 0.4 1 100 24 24 THR CB C 67.99 0.4 1 101 24 24 THR N N 122.790 0.4 1 102 25 25 PHE H H 8.328 0.02 1 103 25 25 PHE HA H 5.474 0.02 1 104 25 25 PHE CA C 53.722 0.4 1 105 25 25 PHE N N 122.281 0.4 1 106 26 26 ILE H H 9.138 0.02 1 107 26 26 ILE HA H 4.671 0.02 1 108 26 26 ILE CA C 57.078 0.4 1 109 26 26 ILE N N 123.064 0.4 1 110 27 27 LYS H H 8.358 0.02 1 111 27 27 LYS HA H 4.280 0.02 1 112 27 27 LYS CA C 55.254 0.4 1 113 27 27 LYS N N 127.092 0.4 1 114 28 28 CYS H H 8.521 0.02 1 115 28 28 CYS HA H 4.653 0.02 1 116 28 28 CYS CA C 54.049 0.4 1 117 28 28 CYS N N 119.722 0.4 1 118 29 29 PRO HA H 4.427 0.02 1 119 29 29 PRO CA C 60.107 0.4 1 120 30 30 LYS H H 8.055 0.02 1 121 30 30 LYS HA H 4.048 0.02 1 122 30 30 LYS CA C 53.665 0.4 1 123 30 30 LYS N N 116.627 0.4 1 124 31 31 PHE H H 6.526 0.02 1 125 31 31 PHE HA H 4.608 0.02 1 126 31 31 PHE CA C 54.082 0.4 1 127 31 31 PHE N N 116.828 0.4 1 128 32 32 ASP H H 8.809 0.02 1 129 32 32 ASP HA H 4.238 0.02 1 130 32 32 ASP CA C 54.669 0.4 1 131 32 32 ASP N N 121.542 0.4 1 132 33 33 ASN H H 8.540 0.02 1 133 33 33 ASN HA H 4.636 0.02 1 134 33 33 ASN CA C 51.706 0.4 1 135 33 33 ASN N N 113.646 0.4 1 136 34 34 LYS H H 7.737 0.02 1 137 34 34 LYS HA H 4.935 0.02 1 138 34 34 LYS CA C 52.839 0.4 1 139 34 34 LYS N N 117.519 0.4 1 140 35 35 LYS H H 6.969 0.02 1 141 35 35 LYS HA H 4.601 0.02 1 142 35 35 LYS CA C 52.439 0.4 1 143 35 35 LYS N N 116.846 0.4 1 144 36 36 CYS H H 8.672 0.02 1 145 36 36 CYS HA H 4.781 0.02 1 146 36 36 CYS CA C 49.49 0.4 1 147 36 36 CYS N N 118.22 0.4 1 148 37 37 THR H H 10.153 0.02 1 149 37 37 THR HA H 4.287 0.02 1 150 37 37 THR CA C 60.509 0.4 1 151 37 37 THR CB C 68.16 0.4 1 152 37 37 THR N N 121.911 0.4 1 153 38 38 LYS H H 7.346 0.02 1 154 38 38 LYS HA H 4.235 0.02 1 155 38 38 LYS CA C 54.06 0.4 1 156 38 38 LYS N N 122.163 0.4 1 157 39 39 ASP H H 8.827 0.02 1 158 39 39 ASP HA H 4.642 0.02 1 159 39 39 ASP CA C 52.593 0.4 1 160 39 39 ASP N N 124.992 0.4 1 161 40 40 ASN H H 9.522 0.02 1 162 40 40 ASN HA H 4.338 0.02 1 163 40 40 ASN CA C 53.076 0.4 1 164 40 40 ASN N N 114.854 0.4 1 165 41 41 ASN H H 7.801 0.02 1 166 41 41 ASN HA H 4.779 0.02 1 167 41 41 ASN N N 120.27 0.4 1 168 42 42 LYS H H 8.529 0.02 1 169 42 42 LYS HA H 4.469 0.02 1 170 42 42 LYS CA C 54.42 0.4 1 171 42 42 LYS N N 119.707 0.4 1 172 43 43 CYS H H 7.612 0.02 1 173 43 43 CYS HA H 5.440 0.02 1 174 43 43 CYS CA C 51.081 0.4 1 175 43 43 CYS N N 113.82 0.4 1 176 44 44 THR H H 9.039 0.02 1 177 44 44 THR HA H 5.322 0.02 1 178 44 44 THR CA C 57.334 0.4 1 179 44 44 THR CB C 69.53 0.4 1 180 44 44 THR N N 113.118 0.4 1 181 45 45 VAL H H 8.647 0.02 1 182 45 45 VAL HA H 4.544 0.02 1 183 45 45 VAL CA C 58.29 0.4 1 184 45 45 VAL N N 122.102 0.4 1 185 46 46 ASP H H 8.624 0.02 1 186 46 46 ASP HA H 5.396 0.02 1 187 46 46 ASP CA C 49.354 0.4 1 188 46 46 ASP N N 126.564 0.4 1 189 47 47 THR H H 9.122 0.02 1 190 47 47 THR HA H 4.274 0.02 1 191 47 47 THR CA C 60.7 0.4 1 192 47 47 THR CB C 66.44 0.4 1 193 47 47 THR N N 114.486 0.4 1 194 48 48 TYR H H 8.834 0.02 1 195 48 48 TYR HA H 4.476 0.02 1 196 48 48 TYR CA C 57.699 0.4 1 197 48 48 TYR N N 123.919 0.4 1 198 49 49 ASN H H 7.563 0.02 1 199 49 49 ASN HA H 4.569 0.02 1 200 49 49 ASN CA C 49.441 0.4 1 201 49 49 ASN N N 113.858 0.4 1 202 50 50 ASN H H 7.915 0.02 1 203 50 50 ASN HA H 4.288 0.02 1 204 50 50 ASN CA C 51.746 0.4 1 205 50 50 ASN N N 117.382 0.4 1 206 51 51 ALA H H 7.904 0.02 1 207 51 51 ALA HA H 4.520 0.02 1 208 51 51 ALA CA C 49.621 0.4 1 209 51 51 ALA CB C 17.92 0.4 1 210 51 51 ALA N N 121.152 0.4 1 211 52 52 VAL H H 8.317 0.02 1 212 52 52 VAL HA H 4.956 0.02 1 213 52 52 VAL CA C 58.076 0.4 1 214 52 52 VAL N N 125.803 0.4 1 215 53 53 ASP H H 8.668 0.02 1 216 53 53 ASP HA H 4.944 0.02 1 217 53 53 ASP CA C 50.581 0.4 1 218 53 53 ASP N N 126.104 0.4 1 219 54 54 CYS H H 8.563 0.02 1 220 54 54 CYS HA H 4.776 0.02 1 221 54 54 CYS CA C 53.462 0.4 1 222 54 54 CYS N N 123.741 0.4 1 223 55 55 ASP H H 7.718 0.02 1 224 55 55 ASP HA H 4.662 0.02 1 225 55 55 ASP CA C 52.697 0.4 1 226 55 55 ASP N N 126.432 0.4 1 stop_ save_