data_16739 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for plectasin ; _BMRB_accession_number 16739 _BMRB_flat_file_name bmr16739.str _Entry_type original _Submission_date 2010-02-20 _Accession_date 2010-02-20 _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 Schneider Tanja . . 2 Kruse Thomas . . 3 Wimmer Reinhard . . 4 Wiedemann Imke . . 5 Sass Vera . . 6 Pag Ulrike . . 7 Jansen Andrea . . 8 Nielsen Allan K. . 9 Mygind Per H. . 10 Raventos Dorotea S. . 11 Neve Soeren . . 12 Ravn Birthe . . 13 Bonvin Alexandre M.J.J. . 14 'De Maria' Leonardo . . 15 Kamenova Lora . . 16 Sahl Hans-Georg . . 17 Kristensen Hans-Henrik . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 195 "13C chemical shifts" 148 "15N chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-01 original author . stop_ _Original_release_date 2010-06-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Plectasin, a Fungal Defensin, Targets the Bacterial Cell Wall Precursor Lipid II.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20508130 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schneider Tanja . . 2 Kruse Thomas . . 3 Wimmer Reinhard . . 4 Wiedemann Imke . . 5 Sass Vera . . 6 Pag Ulrike . . 7 Jansen Andrea . . 8 Nielsen Allan K. . 9 Mygind Per H. . 10 Raventos Dorotea S. . 11 Neve Sren . . 12 Ravn Birthe . . 13 Bonvin Alexandre M.J.J. . 14 'De Maria' Leonardo . . 15 Andersen Anders S. . 16 Gammelgaard Lora K. . 17 Sahl Hans-Georg . . 18 Kristensen Hans-Henrik . . stop_ _Journal_abbreviation Science _Journal_name_full 'Science (New York, N.Y.)' _Journal_volume 328 _Journal_issue 5982 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1168 _Page_last 1172 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name plectasin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label plectasin $plectasin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'antimicrobial peptide' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_plectasin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common plectasin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'antimicrobial peptide' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; GFGCNGPWDEDDMQCHNHCK SIKGYKGGYCAKGGFVCKCY ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PHE 3 GLY 4 CYS 5 ASN 6 GLY 7 PRO 8 TRP 9 ASP 10 GLU 11 ASP 12 ASP 13 MET 14 GLN 15 CYS 16 HIS 17 ASN 18 HIS 19 CYS 20 LYS 21 SER 22 ILE 23 LYS 24 GLY 25 TYR 26 LYS 27 GLY 28 GLY 29 TYR 30 CYS 31 ALA 32 LYS 33 GLY 34 GLY 35 PHE 36 VAL 37 CYS 38 LYS 39 CYS 40 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 PDB 1ZFU "Plectasin:a Peptide Antibiotic With Therapeutic Potential From A Saprophytic Fungus" 97.50 40 100.00 100.00 1.40e-18 PDB 3E7R "X-Ray Crystal Structure Of Racemic Plectasin" 100.00 40 100.00 100.00 2.03e-19 PDB 3E7U "X-Ray Crystal Structure Of L-Plectasin" 100.00 40 100.00 100.00 2.03e-19 EMBL CAI83768 "defensin [Pseudoplectania nigrella]" 100.00 95 100.00 100.00 8.45e-21 SP Q53I06 "RecName: Full=Plectasin; Flags: Precursor" 100.00 95 100.00 100.00 8.45e-21 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $plectasin 'Pseudoplectania nigrella' 96584 Eukaryota Fungi Pseudoplectania nigrella 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 $plectasin 'recombinant technology' . Aspergillus oryzae . N/A 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 $plectasin 1.12 mM 'natural abundance' DSS 1.7 mM 'natural abundance' 'citric acid' 1.8 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version '1.3 and 2.1' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' collection 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _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-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _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 pH 4.28 0.05 pH pressure 1 . atm temperature 298.1 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name plectasin _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 GLY HA2 H 3.60 0.02 2 2 1 1 GLY HA3 H 3.70 0.02 2 3 1 1 GLY C C 170.5 0.3 1 4 1 1 GLY CA C 43.1 0.3 1 5 2 2 PHE H H 8.61 0.02 1 6 2 2 PHE HA H 4.00 0.02 1 7 2 2 PHE HB2 H 2.73 0.02 2 8 2 2 PHE HB3 H 2.87 0.02 2 9 2 2 PHE HD2 H 6.82 0.02 1 10 2 2 PHE HE2 H 7.20 0.02 1 11 2 2 PHE C C 172.4 0.3 1 12 2 2 PHE CA C 59.0 0.3 1 13 2 2 PHE CB C 37.1 0.3 1 14 2 2 PHE CD2 C 131.0 0.3 1 15 2 2 PHE N N 119.5 0.3 1 16 3 3 GLY H H 8.09 0.02 1 17 3 3 GLY HA2 H 3.41 0.02 2 18 3 3 GLY HA3 H 4.59 0.02 2 19 3 3 GLY C C 174.7 0.3 1 20 3 3 GLY CA C 44.5 0.3 1 21 3 3 GLY N N 101.2 0.3 1 22 4 4 CYS H H 7.59 0.02 1 23 4 4 CYS HA H 4.70 0.02 1 24 4 4 CYS HB2 H 2.62 0.02 2 25 4 4 CYS HB3 H 2.76 0.02 2 26 4 4 CYS C C 173.6 0.3 1 27 4 4 CYS CA C 52.5 0.3 1 28 4 4 CYS CB C 34.5 0.3 1 29 4 4 CYS N N 123.2 0.3 1 30 5 5 ASN H H 8.11 0.02 1 31 5 5 ASN HA H 5.15 0.02 1 32 5 5 ASN HB2 H 2.83 0.02 2 33 5 5 ASN HB3 H 3.03 0.02 2 34 5 5 ASN HD21 H 7.47 0.02 1 35 5 5 ASN HD22 H 6.91 0.02 1 36 5 5 ASN C C 173.9 0.3 1 37 5 5 ASN CA C 52.0 0.3 1 38 5 5 ASN CB C 39.6 0.3 1 39 5 5 ASN CG C 178.3 0.3 1 40 5 5 ASN N N 122.5 0.3 1 41 5 5 ASN ND2 N 115.6 0.3 1 42 6 6 GLY H H 7.16 0.02 1 43 6 6 GLY HA2 H 1.54 0.02 2 44 6 6 GLY HA3 H 3.37 0.02 2 45 6 6 GLY CA C 43.0 0.3 1 46 6 6 GLY N N 109.8 0.3 1 47 7 7 PRO HA H 3.98 0.02 1 48 7 7 PRO HB2 H 1.20 0.02 2 49 7 7 PRO HB3 H 1.87 0.02 2 50 7 7 PRO HD2 H 2.93 0.02 2 51 7 7 PRO HD3 H 3.09 0.02 2 52 7 7 PRO HG2 H 1.50 0.02 2 53 7 7 PRO HG3 H 1.78 0.02 2 54 7 7 PRO C C 177.2 0.3 1 55 7 7 PRO CA C 64.3 0.3 1 56 7 7 PRO CB C 30.9 0.3 1 57 7 7 PRO CD C 49.1 0.3 1 58 7 7 PRO CG C 27.0 0.3 1 59 8 8 TRP H H 7.33 0.02 1 60 8 8 TRP HA H 4.76 0.02 1 61 8 8 TRP HB2 H 3.15 0.02 2 62 8 8 TRP HB3 H 3.45 0.02 2 63 8 8 TRP HD1 H 7.16 0.02 1 64 8 8 TRP HE1 H 10.20 0.02 1 65 8 8 TRP HE3 H 7.70 0.02 1 66 8 8 TRP HH2 H 7.36 0.02 1 67 8 8 TRP HZ2 H 7.60 0.02 1 68 8 8 TRP HZ3 H 7.24 0.02 1 69 8 8 TRP C C 175.5 0.3 1 70 8 8 TRP CA C 56.1 0.3 1 71 8 8 TRP CB C 28.4 0.3 1 72 8 8 TRP CD1 C 127.0 0.3 1 73 8 8 TRP CE3 C 120.5 0.3 1 74 8 8 TRP CH2 C 124.6 0.3 1 75 8 8 TRP CZ2 C 114.8 0.3 1 76 8 8 TRP CZ3 C 122.1 0.3 1 77 8 8 TRP N N 116.2 0.3 1 78 8 8 TRP NE1 N 130.6 0.3 1 79 9 9 ASP H H 7.53 0.02 1 80 9 9 ASP HA H 4.64 0.02 1 81 9 9 ASP HB2 H 2.40 0.02 2 82 9 9 ASP HB3 H 2.50 0.02 2 83 9 9 ASP C C 172.2 0.3 1 84 9 9 ASP CA C 53.4 0.3 1 85 9 9 ASP CB C 40.0 0.3 1 86 9 9 ASP N N 123.2 0.3 1 87 10 10 GLU H H 8.37 0.02 1 88 10 10 GLU HA H 4.87 0.02 1 89 10 10 GLU HB2 H 1.96 0.02 2 90 10 10 GLU HB3 H 2.09 0.02 2 91 10 10 GLU HG2 H 2.25 0.02 2 92 10 10 GLU HG3 H 2.44 0.02 2 93 10 10 GLU C C 174.6 0.3 1 94 10 10 GLU CA C 54.6 0.3 1 95 10 10 GLU CB C 29.6 0.3 1 96 10 10 GLU CG C 33.4 0.3 1 97 10 10 GLU N N 121.8 0.3 1 98 11 11 ASP H H 8.46 0.02 1 99 11 11 ASP HA H 4.88 0.02 1 100 11 11 ASP HB2 H 2.59 0.02 2 101 11 11 ASP HB3 H 3.04 0.02 2 102 11 11 ASP C C 175.2 0.3 1 103 11 11 ASP CA C 51.8 0.3 1 104 11 11 ASP CB C 40.5 0.3 1 105 11 11 ASP N N 126.4 0.3 1 106 12 12 ASP H H 8.42 0.02 1 107 12 12 ASP HA H 4.38 0.02 1 108 12 12 ASP HB2 H 2.95 0.02 2 109 12 12 ASP HB3 H 2.68 0.02 2 110 12 12 ASP C C 178.0 0.3 1 111 12 12 ASP CA C 57.7 0.3 1 112 12 12 ASP CB C 41.2 0.3 1 113 12 12 ASP N N 123.8 0.3 1 114 13 13 MET H H 8.41 0.02 1 115 13 13 MET HA H 4.44 0.02 1 116 13 13 MET HB2 H 2.20 0.02 1 117 13 13 MET HE H 2.04 0.02 1 118 13 13 MET HG3 H 2.63 0.02 1 119 13 13 MET C C 178.4 0.3 1 120 13 13 MET CA C 57.6 0.3 1 121 13 13 MET CB C 31.0 0.3 1 122 13 13 MET CE C 16.7 0.3 1 123 13 13 MET CG C 32.0 0.3 1 124 13 13 MET N N 119.3 0.3 1 125 14 14 GLN H H 7.64 0.02 1 126 14 14 GLN HA H 4.10 0.02 1 127 14 14 GLN HB2 H 2.05 0.02 2 128 14 14 GLN HB3 H 2.12 0.02 2 129 14 14 GLN HE21 H 7.72 0.02 1 130 14 14 GLN HE22 H 6.99 0.02 1 131 14 14 GLN HG2 H 2.49 0.02 2 132 14 14 GLN HG3 H 2.18 0.02 2 133 14 14 GLN C C 179.0 0.3 1 134 14 14 GLN CA C 58.9 0.3 1 135 14 14 GLN CB C 28.7 0.3 1 136 14 14 GLN CD C 179.8 0.3 1 137 14 14 GLN CG C 34.1 0.3 1 138 14 14 GLN N N 121.6 0.3 1 139 14 14 GLN NE2 N 112.4 0.3 1 140 15 15 CYS H H 7.37 0.02 1 141 15 15 CYS HA H 4.83 0.02 1 142 15 15 CYS HB2 H 2.63 0.02 2 143 15 15 CYS HB3 H 3.74 0.02 2 144 15 15 CYS C C 175.7 0.3 1 145 15 15 CYS CA C 58.5 0.3 1 146 15 15 CYS CB C 35.9 0.3 1 147 15 15 CYS N N 122.4 0.3 1 148 16 16 HIS H H 9.06 0.02 1 149 16 16 HIS HA H 3.85 0.02 1 150 16 16 HIS HB2 H 3.52 0.02 2 151 16 16 HIS HB3 H 3.52 0.02 2 152 16 16 HIS HD2 H 7.21 0.02 1 153 16 16 HIS HE1 H 8.22 0.02 1 154 16 16 HIS C C 177.0 0.3 1 155 16 16 HIS CA C 60.5 0.3 1 156 16 16 HIS CB C 30.2 0.3 1 157 16 16 HIS CD2 C 118.7 0.3 1 158 16 16 HIS CE1 C 138.5 0.3 1 159 16 16 HIS N N 122.7 0.3 1 160 17 17 ASN H H 8.64 0.02 1 161 17 17 ASN HA H 4.31 0.02 1 162 17 17 ASN HB2 H 2.80 0.02 2 163 17 17 ASN HB3 H 2.90 0.02 2 164 17 17 ASN HD21 H 7.59 0.02 1 165 17 17 ASN HD22 H 6.94 0.02 1 166 17 17 ASN C C 178.3 0.3 1 167 17 17 ASN CA C 55.7 0.3 1 168 17 17 ASN CB C 37.5 0.3 1 169 17 17 ASN CG C 175.7 0.3 1 170 17 17 ASN N N 117.3 0.3 1 171 17 17 ASN ND2 N 112.4 0.3 1 172 18 18 HIS H H 8.17 0.02 1 173 18 18 HIS HA H 4.29 0.02 1 174 18 18 HIS HB2 H 3.26 0.02 2 175 18 18 HIS HB3 H 3.63 0.02 2 176 18 18 HIS HD2 H 6.67 0.02 1 177 18 18 HIS HE1 H 8.04 0.02 1 178 18 18 HIS C C 177.4 0.3 1 179 18 18 HIS CA C 58.7 0.3 1 180 18 18 HIS CB C 27.1 0.3 1 181 18 18 HIS CD2 C 120.0 0.3 1 182 18 18 HIS CE1 C 136.8 0.3 1 183 18 18 HIS N N 121.4 0.3 1 184 19 19 CYS H H 8.64 0.02 1 185 19 19 CYS HA H 3.68 0.02 1 186 19 19 CYS HB3 H 2.23 0.02 1 187 19 19 CYS CA C 58.3 0.3 1 188 19 19 CYS CB C 37.2 0.3 1 189 19 19 CYS N N 121.3 0.3 1 190 20 20 LYS H H 7.80 0.02 1 191 20 20 LYS HA H 3.72 0.02 1 192 20 20 LYS HB2 H 1.55 0.02 1 193 20 20 LYS HE3 H 2.96 0.02 1 194 20 20 LYS HG2 H 1.18 0.02 1 195 20 20 LYS C C 176.5 0.3 1 196 20 20 LYS CA C 57.8 0.3 1 197 20 20 LYS CB C 31.2 0.3 1 198 20 20 LYS CD C 28.8 0.3 1 199 20 20 LYS CE C 41.6 0.3 1 200 20 20 LYS CG C 24.6 0.3 1 201 20 20 LYS N N 115.4 0.3 1 202 21 21 SER H H 7.21 0.02 1 203 21 21 SER HA H 4.34 0.02 1 204 21 21 SER HB2 H 3.87 0.02 2 205 21 21 SER HB3 H 4.01 0.02 2 206 21 21 SER C C 173.0 0.3 1 207 21 21 SER CA C 59.3 0.3 1 208 21 21 SER CB C 64.0 0.3 1 209 21 21 SER N N 114.6 0.3 1 210 22 22 ILE H H 7.58 0.02 1 211 22 22 ILE HA H 4.01 0.02 1 212 22 22 ILE HB H 2.02 0.02 1 213 22 22 ILE HD1 H 0.50 0.02 1 214 22 22 ILE HG12 H 0.73 0.02 2 215 22 22 ILE HG13 H 1.34 0.02 2 216 22 22 ILE HG2 H 0.82 0.02 1 217 22 22 ILE C C 175.0 0.3 1 218 22 22 ILE CA C 60.7 0.3 1 219 22 22 ILE CB C 38.4 0.3 1 220 22 22 ILE CD1 C 13.1 0.3 1 221 22 22 ILE CG1 C 26.6 0.3 1 222 22 22 ILE CG2 C 17.4 0.3 1 223 22 22 ILE N N 126.9 0.3 1 224 23 23 LYS H H 8.22 0.02 1 225 23 23 LYS HA H 3.91 0.02 1 226 23 23 LYS HB2 H 1.66 0.02 2 227 23 23 LYS HB3 H 1.75 0.02 2 228 23 23 LYS HD3 H 1.65 0.02 1 229 23 23 LYS HE3 H 2.96 0.02 1 230 23 23 LYS HG2 H 1.32 0.02 2 231 23 23 LYS HG3 H 1.44 0.02 2 232 23 23 LYS C C 177.1 0.3 1 233 23 23 LYS CA C 58.4 0.3 1 234 23 23 LYS CB C 32.0 0.3 1 235 23 23 LYS CD C 29.1 0.3 1 236 23 23 LYS CE C 42.0 0.3 1 237 23 23 LYS CG C 24.4 0.3 1 238 23 23 LYS N N 127.7 0.3 1 239 24 24 GLY H H 8.60 0.02 1 240 24 24 GLY HA2 H 3.47 0.02 2 241 24 24 GLY HA3 H 4.09 0.02 2 242 24 24 GLY C C 174.6 0.3 1 243 24 24 GLY CA C 44.6 0.3 1 244 24 24 GLY N N 113.9 0.3 1 245 25 25 TYR H H 7.69 0.02 1 246 25 25 TYR HA H 4.92 0.02 1 247 25 25 TYR HB2 H 2.81 0.02 2 248 25 25 TYR HB3 H 3.15 0.02 2 249 25 25 TYR C C 175.5 0.3 1 250 25 25 TYR CA C 56.5 0.3 1 251 25 25 TYR CB C 38.7 0.3 1 252 25 25 TYR N N 120.5 0.3 1 253 26 26 LYS H H 10.74 0.02 1 254 26 26 LYS HA H 4.43 0.02 1 255 26 26 LYS HB2 H 1.77 0.02 2 256 26 26 LYS HB3 H 1.86 0.02 2 257 26 26 LYS HD2 H 1.79 0.02 1 258 26 26 LYS HE2 H 3.09 0.02 1 259 26 26 LYS HG2 H 1.49 0.02 2 260 26 26 LYS HG3 H 1.54 0.02 2 261 26 26 LYS C C 176.3 0.3 1 262 26 26 LYS CA C 55.8 0.3 1 263 26 26 LYS CB C 35.0 0.3 1 264 26 26 LYS CD C 29.2 0.3 1 265 26 26 LYS CE C 42.1 0.3 1 266 26 26 LYS CG C 24.6 0.3 1 267 26 26 LYS N N 121.7 0.3 1 268 27 27 GLY H H 7.40 0.02 1 269 27 27 GLY HA2 H 3.26 0.02 2 270 27 27 GLY HA3 H 3.58 0.02 2 271 27 27 GLY C C 169.8 0.3 1 272 27 27 GLY CA C 45.3 0.3 1 273 27 27 GLY N N 107.4 0.3 1 274 28 28 GLY H H 8.34 0.02 1 275 28 28 GLY HA2 H 4.26 0.02 2 276 28 28 GLY HA3 H 4.88 0.02 2 277 28 28 GLY C C 170.6 0.3 1 278 28 28 GLY CA C 47.2 0.3 1 279 28 28 GLY N N 107.7 0.3 1 280 29 29 TYR H H 8.49 0.02 1 281 29 29 TYR HA H 4.80 0.02 1 282 29 29 TYR HB2 H 3.09 0.02 2 283 29 29 TYR HB3 H 3.25 0.02 2 284 29 29 TYR C C 173.2 0.3 1 285 29 29 TYR CA C 55.8 0.3 1 286 29 29 TYR CB C 40.5 0.3 1 287 29 29 TYR N N 116.9 0.3 1 288 30 30 CYS H H 8.99 0.02 1 289 30 30 CYS HA H 5.49 0.02 1 290 30 30 CYS HB2 H 2.58 0.02 2 291 30 30 CYS HB3 H 2.89 0.02 2 292 30 30 CYS C C 174.7 0.3 1 293 30 30 CYS CA C 52.9 0.3 1 294 30 30 CYS CB C 36.3 0.3 1 295 30 30 CYS N N 118.2 0.3 1 296 31 31 ALA H H 9.46 0.02 1 297 31 31 ALA HA H 4.71 0.02 1 298 31 31 ALA HB H 1.46 0.02 1 299 31 31 ALA C C 176.7 0.3 1 300 31 31 ALA CA C 50.9 0.3 1 301 31 31 ALA CB C 22.0 0.3 1 302 31 31 ALA N N 130.3 0.3 1 303 32 32 LYS H H 8.88 0.02 1 304 32 32 LYS HA H 4.00 0.02 1 305 32 32 LYS HB2 H 1.87 0.02 2 306 32 32 LYS HB3 H 1.95 0.02 2 307 32 32 LYS HD2 H 1.71 0.02 1 308 32 32 LYS HG2 H 1.42 0.02 2 309 32 32 LYS HG3 H 1.50 0.02 2 310 32 32 LYS C C 177.9 0.3 1 311 32 32 LYS CA C 57.0 0.3 1 312 32 32 LYS CB C 30.6 0.3 1 313 32 32 LYS CD C 29.0 0.3 1 314 32 32 LYS CE C 42.1 0.3 1 315 32 32 LYS CG C 24.8 0.3 1 316 32 32 LYS N N 120.7 0.3 1 317 33 33 GLY H H 8.81 0.02 1 318 33 33 GLY HA2 H 3.65 0.02 2 319 33 33 GLY HA3 H 4.27 0.02 2 320 33 33 GLY C C 174.1 0.3 1 321 33 33 GLY CA C 45.7 0.3 1 322 33 33 GLY N N 112.5 0.3 1 323 34 34 GLY H H 7.59 0.02 1 324 34 34 GLY HA2 H 3.18 0.02 2 325 34 34 GLY HA3 H 3.58 0.02 2 326 34 34 GLY C C 174.1 0.3 1 327 34 34 GLY CA C 44.8 0.3 1 328 34 34 GLY N N 104.1 0.3 1 329 35 35 PHE H H 7.54 0.02 1 330 35 35 PHE HA H 4.30 0.02 1 331 35 35 PHE HB2 H 2.71 0.02 2 332 35 35 PHE HB3 H 3.31 0.02 2 333 35 35 PHE C C 175.3 0.3 1 334 35 35 PHE CA C 60.0 0.3 1 335 35 35 PHE CB C 41.3 0.3 1 336 35 35 PHE N N 117.8 0.3 1 337 36 36 VAL H H 7.63 0.02 1 338 36 36 VAL HA H 4.36 0.02 1 339 36 36 VAL HB H 1.74 0.02 1 340 36 36 VAL HG1 H 0.82 0.02 1 341 36 36 VAL HG2 H 0.94 0.02 1 342 36 36 VAL C C 174.4 0.3 1 343 36 36 VAL CA C 60.9 0.3 1 344 36 36 VAL CB C 35.4 0.3 1 345 36 36 VAL CG1 C 20.4 0.3 1 346 36 36 VAL CG2 C 21.5 0.3 1 347 36 36 VAL N N 118.9 0.3 1 348 37 37 CYS H H 8.80 0.02 1 349 37 37 CYS HA H 5.13 0.02 1 350 37 37 CYS HB2 H 2.59 0.02 2 351 37 37 CYS HB3 H 3.27 0.02 2 352 37 37 CYS C C 172.3 0.3 1 353 37 37 CYS CA C 55.5 0.3 1 354 37 37 CYS CB C 35.3 0.3 1 355 37 37 CYS N N 127.4 0.3 1 356 38 38 LYS H H 9.06 0.02 1 357 38 38 LYS HA H 4.33 0.02 1 358 38 38 LYS HB2 H 1.57 0.02 2 359 38 38 LYS HB3 H 1.16 0.02 2 360 38 38 LYS HD2 H 1.24 0.02 1 361 38 38 LYS HE2 H 3.01 0.02 1 362 38 38 LYS HG2 H 1.16 0.02 2 363 38 38 LYS HG3 H 1.23 0.02 2 364 38 38 LYS C C 173.6 0.3 1 365 38 38 LYS CA C 54.6 0.3 1 366 38 38 LYS CB C 34.1 0.3 1 367 38 38 LYS CD C 28.8 0.3 1 368 38 38 LYS CE C 42.3 0.3 1 369 38 38 LYS CG C 24.8 0.3 1 370 38 38 LYS N N 137.0 0.3 1 371 39 39 CYS H H 7.96 0.02 1 372 39 39 CYS HA H 5.32 0.02 1 373 39 39 CYS HB2 H 1.32 0.02 2 374 39 39 CYS HB3 H 1.98 0.02 2 375 39 39 CYS C C 174.2 0.3 1 376 39 39 CYS CA C 51.2 0.3 1 377 39 39 CYS CB C 34.6 0.3 1 378 39 39 CYS N N 122.2 0.3 1 379 40 40 TYR H H 8.28 0.02 1 380 40 40 TYR HA H 4.63 0.02 1 381 40 40 TYR HB2 H 2.75 0.02 2 382 40 40 TYR HB3 H 3.24 0.02 2 383 40 40 TYR CA C 58.3 0.3 1 384 40 40 TYR CB C 40.2 0.3 1 385 40 40 TYR N N 126.9 0.3 1 stop_ save_