data_18043 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Insect Defensin Lucifensin from Lucilia sericata ; _BMRB_accession_number 18043 _BMRB_flat_file_name bmr18043.str _Entry_type original _Submission_date 2011-11-07 _Accession_date 2011-11-07 _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 Nygaard Mads K.E. . 2 Andersen Anders S. . 3 Kristensen Hans-Henrik . . 4 Krogfelt Karen A. . 5 Fojan Peter . . 6 Wimmer Reinhard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 196 "13C chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-13 update author 'update entry citation' 2012-03-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The insect defensin lucifensin from Lucilia sericata' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22322867 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nygaard Mads K.E. . 2 Andersen Anders S. . 3 Kristensen Hans-Henrik . . 4 Krogfelt Karen A. . 5 Fojan Peter . . 6 Wimmer Reinhard . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 52 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 277 _Page_last 282 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Insect Defensin Lucifensin from Lucilia sericata' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label lucifensin $lucifensin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_lucifensin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common lucifensin _Molecular_mass 4129.809 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; ATCDLLSGTGVKHSACAAHC LLRGNRGGYCNGRAICVCRN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 THR 3 3 CYS 4 4 ASP 5 5 LEU 6 6 LEU 7 7 SER 8 8 GLY 9 9 THR 10 10 GLY 11 11 VAL 12 12 LYS 13 13 HIS 14 14 SER 15 15 ALA 16 16 CYS 17 17 ALA 18 18 ALA 19 19 HIS 20 20 CYS 21 21 LEU 22 22 LEU 23 23 ARG 24 24 GLY 25 25 ASN 26 26 ARG 27 27 GLY 28 28 GLY 29 29 TYR 30 30 CYS 31 31 ASN 32 32 GLY 33 33 ARG 34 34 ALA 35 35 ILE 36 36 CYS 37 37 VAL 38 38 CYS 39 39 ARG 40 40 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 2LLD "The Insect Defensin Lucifensin From Lucilia Sericata" 100.00 40 100.00 100.00 4.79e-18 GB ADI87383 "lucifensin [Lucilia sericata]" 100.00 92 100.00 100.00 5.71e-19 GB KNC22294 "hypothetical protein FF38_07306 [Lucilia cuprina]" 100.00 99 97.50 100.00 1.37e-18 SP B3EWY5 "RecName: Full=Lucifensin; AltName: Full=Lucifensin II [Lucilia cuprina]" 100.00 40 97.50 100.00 7.22e-18 SP P86471 "RecName: Full=Lucifensin [Lucilia sericata]" 100.00 40 100.00 100.00 4.79e-18 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $lucifensin 'Sheep blowfly' 13632 Eukaryota Metazoa Lucilia sericata stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $lucifensin 'recombinant technology' . Escherichia coli BL21 DE3 pET32a(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_lucifensin_pH5 _Saveframe_category sample _Sample_type solution _Details '2mM lucifensin in 10 mM K2HPO4 adjusted with 0.1 M NaOH to pH 5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $lucifensin 2 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' D2O 5 % 'natural abundance' TSP 15 uM 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_YASARA _Saveframe_category software _Name YASARA _Version 11.5.21 loop_ _Vendor _Address _Electronic_address 'Elmar Krieger' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'TCI cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'TXI RT-probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $lucifensin_pH5 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $lucifensin_pH5 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $lucifensin_pH5 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $lucifensin_pH5 save_ save_2D_1H-13C_HSQC_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $lucifensin_pH5 save_ ####################### # Sample conditions # ####################### save_pH5_25dg _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 . pH pressure 1 . atm temperature 298.15 . 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 TSP C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.25144954 TSP H 1 'methyl protons' ppm 0.0 internal direct . . . 1.00000000 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-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $lucifensin_pH5 stop_ _Sample_conditions_label $pH5_25dg _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name lucifensin _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 4.183 0.020 1 2 1 1 ALA HB H 1.533 0.020 1 3 1 1 ALA CA C 51.764 0.3 1 4 1 1 ALA CB C 19.266 0.3 1 5 2 2 THR H H 8.533 0.020 1 6 2 2 THR HA H 4.818 0.020 1 7 2 2 THR HB H 4.047 0.020 1 8 2 2 THR HG2 H 1.095 0.020 1 9 2 2 THR CB C 69.477 0.3 1 10 2 2 THR CG2 C 22.245 0.3 1 11 3 3 CYS H H 8.336 0.020 1 12 3 3 CYS HA H 4.770 0.020 1 13 3 3 CYS HB2 H 3.052 0.020 2 14 3 3 CYS HB3 H 2.879 0.020 2 15 3 3 CYS CB C 41.532 0.3 1 16 4 4 ASP H H 8.225 0.020 1 17 4 4 ASP HA H 4.611 0.020 1 18 4 4 ASP HB2 H 2.714 0.020 2 19 4 4 ASP HB3 H 2.658 0.020 2 20 4 4 ASP CA C 54.122 0.3 1 21 4 4 ASP CB C 41.608 0.3 1 22 5 5 LEU H H 8.383 0.020 1 23 5 5 LEU HA H 4.296 0.020 1 24 5 5 LEU HB2 H 1.645 0.020 1 25 5 5 LEU HB3 H 1.645 0.020 1 26 5 5 LEU HG H 1.606 0.020 1 27 5 5 LEU HD1 H 0.916 0.020 2 28 5 5 LEU HD2 H 0.855 0.020 2 29 5 5 LEU CA C 55.677 0.3 1 30 5 5 LEU CB C 42.052 0.3 1 31 5 5 LEU CG C 26.952 0.3 1 32 5 5 LEU CD1 C 24.921 0.3 1 33 5 5 LEU CD2 C 23.345 0.3 1 34 6 6 LEU H H 8.297 0.020 1 35 6 6 LEU HA H 4.427 0.020 1 36 6 6 LEU HB2 H 1.712 0.020 2 37 6 6 LEU HB3 H 1.610 0.020 2 38 6 6 LEU HD1 H 0.917 0.020 2 39 6 6 LEU HD2 H 0.856 0.020 2 40 6 6 LEU CA C 55.017 0.3 1 41 6 6 LEU CB C 42.108 0.3 1 42 7 7 SER H H 8.176 0.020 1 43 7 7 SER HA H 4.455 0.020 1 44 7 7 SER HB2 H 3.914 0.020 2 45 7 7 SER HB3 H 3.884 0.020 2 46 7 7 SER CA C 58.540 0.3 1 47 7 7 SER CB C 63.927 0.3 1 48 8 8 GLY H H 8.489 0.020 1 49 8 8 GLY HA2 H 4.103 0.020 2 50 8 8 GLY HA3 H 4.053 0.020 2 51 8 8 GLY CA C 45.425 0.3 1 52 9 9 THR H H 8.212 0.020 1 53 9 9 THR HA H 4.362 0.020 1 54 9 9 THR HB H 4.313 0.020 1 55 9 9 THR HG2 H 1.234 0.020 1 56 9 9 THR CA C 62.238 0.3 1 57 9 9 THR CB C 69.659 0.3 1 58 9 9 THR CG2 C 21.517 0.3 1 59 10 10 GLY H H 8.517 0.020 1 60 10 10 GLY HA2 H 4.044 0.020 2 61 10 10 GLY HA3 H 3.985 0.020 2 62 10 10 GLY CA C 45.434 0.3 1 63 11 11 VAL H H 7.925 0.020 1 64 11 11 VAL HA H 4.116 0.020 1 65 11 11 VAL HB H 2.091 0.020 1 66 11 11 VAL HG1 H 0.914 0.020 2 67 11 11 VAL HG2 H 0.885 0.020 2 68 11 11 VAL CA C 62.530 0.3 1 69 11 11 VAL CB C 32.478 0.3 1 70 11 11 VAL CG1 C 20.514 0.3 1 71 11 11 VAL CG2 C 21.082 0.3 1 72 12 12 LYS H H 8.354 0.020 1 73 12 12 LYS HA H 4.269 0.020 1 74 12 12 LYS HB2 H 1.753 0.020 1 75 12 12 LYS HB3 H 1.753 0.020 1 76 12 12 LYS HG2 H 1.392 0.020 2 77 12 12 LYS HG3 H 1.304 0.020 2 78 12 12 LYS HD2 H 1.657 0.020 1 79 12 12 LYS HD3 H 1.657 0.020 1 80 12 12 LYS HE2 H 2.972 0.020 1 81 12 12 LYS HE3 H 2.972 0.020 1 82 12 12 LYS CA C 56.799 0.3 1 83 12 12 LYS CB C 32.843 0.3 1 84 12 12 LYS CG C 24.763 0.3 1 85 12 12 LYS CD C 28.994 0.3 1 86 12 12 LYS CE C 42.107 0.3 1 87 13 13 HIS H H 8.412 0.020 1 88 13 13 HIS HA H 4.781 0.020 1 89 13 13 HIS HB2 H 3.362 0.020 2 90 13 13 HIS HB3 H 3.177 0.020 2 91 13 13 HIS HD2 H 7.268 0.020 1 92 13 13 HIS HE1 H 8.457 0.020 1 93 13 13 HIS CB C 30.453 0.3 1 94 14 14 SER H H 8.260 0.020 1 95 14 14 SER HA H 4.444 0.020 1 96 14 14 SER HB2 H 4.073 0.020 2 97 14 14 SER HB3 H 3.974 0.020 2 98 14 14 SER CA C 59.475 0.3 1 99 14 14 SER CB C 63.530 0.3 1 100 15 15 ALA H H 8.648 0.020 1 101 15 15 ALA HA H 4.354 0.020 1 102 15 15 ALA HB H 1.539 0.020 1 103 15 15 ALA CA C 54.484 0.3 1 104 15 15 ALA CB C 18.247 0.3 1 105 16 16 CYS H H 8.496 0.020 1 106 16 16 CYS HA H 4.501 0.020 1 107 16 16 CYS HB2 H 3.113 0.020 2 108 16 16 CYS HB3 H 2.572 0.020 2 109 16 16 CYS CA C 57.117 0.3 1 110 16 16 CYS CB C 35.801 0.3 1 111 17 17 ALA H H 8.445 0.020 1 112 17 17 ALA HA H 3.665 0.020 1 113 17 17 ALA HB H 1.545 0.020 1 114 17 17 ALA CA C 56.211 0.3 1 115 17 17 ALA CB C 17.760 0.3 1 116 18 18 ALA H H 8.037 0.020 1 117 18 18 ALA HA H 4.082 0.020 1 118 18 18 ALA HB H 1.503 0.020 1 119 18 18 ALA CA C 55.222 0.3 1 120 18 18 ALA CB C 18.143 0.3 1 121 19 19 HIS H H 8.124 0.020 1 122 19 19 HIS HA H 4.352 0.020 1 123 19 19 HIS HB2 H 3.584 0.020 2 124 19 19 HIS HB3 H 3.316 0.020 2 125 19 19 HIS HD2 H 7.089 0.020 1 126 19 19 HIS HE1 H 8.400 0.020 1 127 19 19 HIS CA C 58.878 0.3 1 128 19 19 HIS CB C 28.542 0.3 1 129 21 21 LEU H H 8.597 0.020 1 130 21 21 LEU HA H 4.442 0.020 1 131 21 21 LEU HB2 H 1.812 0.020 2 132 21 21 LEU HB3 H 1.644 0.020 2 133 21 21 LEU HG H 1.609 0.020 1 134 21 21 LEU HD1 H 0.909 0.020 2 135 21 21 LEU HD2 H 0.866 0.020 2 136 21 21 LEU CA C 57.822 0.3 1 137 21 21 LEU CB C 41.937 0.3 1 138 21 21 LEU CG C 26.953 0.3 1 139 21 21 LEU CD1 C 23.634 0.3 1 140 21 21 LEU CD2 C 24.677 0.3 1 141 22 22 LEU H H 7.717 0.020 1 142 22 22 LEU HA H 4.179 0.020 1 143 22 22 LEU HB2 H 1.842 0.020 2 144 22 22 LEU HB3 H 1.663 0.020 2 145 22 22 LEU HG H 1.782 0.020 1 146 22 22 LEU HD1 H 0.945 0.020 2 147 22 22 LEU HD2 H 0.913 0.020 2 148 22 22 LEU CA C 57.281 0.3 1 149 22 22 LEU CB C 41.854 0.3 1 150 22 22 LEU CG C 26.850 0.3 1 151 22 22 LEU CD1 C 24.843 0.3 1 152 23 23 ARG HA H 4.385 0.020 1 153 23 23 ARG HB2 H 2.123 0.020 2 154 23 23 ARG HB3 H 1.729 0.020 2 155 23 23 ARG HG2 H 1.580 0.020 1 156 23 23 ARG HG3 H 1.580 0.020 1 157 23 23 ARG HD2 H 3.066 0.020 1 158 23 23 ARG HD3 H 3.066 0.020 1 159 23 23 ARG HE H 7.247 0.020 1 160 23 23 ARG CA C 55.301 0.3 1 161 23 23 ARG CB C 30.184 0.3 1 162 23 23 ARG CG C 26.898 0.3 1 163 23 23 ARG CD C 43.059 0.3 1 164 24 24 GLY H H 7.865 0.020 1 165 24 24 GLY HA2 H 4.243 0.020 2 166 24 24 GLY HA3 H 3.829 0.020 2 167 24 24 GLY CA C 45.456 0.3 1 168 25 25 ASN H H 7.874 0.020 1 169 25 25 ASN HA H 5.202 0.020 1 170 25 25 ASN HB2 H 3.167 0.020 2 171 25 25 ASN HB3 H 2.321 0.020 2 172 25 25 ASN CA C 52.809 0.3 1 173 25 25 ASN CB C 40.436 0.3 1 174 26 26 ARG H H 8.356 0.020 1 175 26 26 ARG HA H 4.337 0.020 1 176 26 26 ARG HB2 H 1.929 0.020 2 177 26 26 ARG HB3 H 1.757 0.020 2 178 26 26 ARG HG2 H 1.803 0.020 2 179 26 26 ARG HG3 H 1.682 0.020 2 180 26 26 ARG HD2 H 3.217 0.020 1 181 26 26 ARG HD3 H 3.217 0.020 1 182 26 26 ARG HE H 7.368 0.020 1 183 26 26 ARG CA C 57.017 0.3 1 184 26 26 ARG CB C 30.999 0.3 1 185 26 26 ARG CG C 27.608 0.3 1 186 26 26 ARG CD C 43.273 0.3 1 187 27 27 GLY H H 7.764 0.020 1 188 27 27 GLY HA2 H 4.182 0.020 2 189 27 27 GLY HA3 H 3.930 0.020 2 190 27 27 GLY CA C 44.832 0.3 1 191 28 28 GLY H H 8.290 0.020 1 192 28 28 GLY HA2 H 4.770 0.020 2 193 28 28 GLY HA3 H 4.212 0.020 2 194 28 28 GLY CA C 47.060 0.3 1 195 29 29 TYR H H 8.835 0.020 1 196 29 29 TYR HA H 4.788 0.020 1 197 29 29 TYR HB2 H 2.919 0.020 2 198 29 29 TYR HB3 H 2.806 0.020 2 199 29 29 TYR HD1 H 6.811 0.020 1 200 29 29 TYR HD2 H 6.811 0.020 1 201 29 29 TYR HE1 H 6.665 0.020 1 202 29 29 TYR HE2 H 6.665 0.020 1 203 29 29 TYR CB C 40.637 0.3 1 204 30 30 CYS HA H 5.108 0.020 1 205 30 30 CYS HB2 H 3.026 0.020 2 206 30 30 CYS HB3 H 2.895 0.020 2 207 30 30 CYS CA C 55.090 0.3 1 208 30 30 CYS CB C 42.702 0.3 1 209 31 31 ASN H H 8.859 0.020 1 210 31 31 ASN HA H 4.920 0.020 1 211 31 31 ASN HB2 H 3.653 0.020 2 212 31 31 ASN HB3 H 2.834 0.020 2 213 31 31 ASN HD21 H 7.632 0.020 1 214 31 31 ASN HD22 H 6.553 0.020 1 215 31 31 ASN CB C 38.657 0.3 1 216 32 32 GLY H H 8.638 0.020 1 217 32 32 GLY HA2 H 4.033 0.020 2 218 32 32 GLY HA3 H 3.956 0.020 2 219 32 32 GLY CA C 46.420 0.3 1 220 33 33 ARG H H 7.714 0.020 1 221 33 33 ARG HA H 4.461 0.020 1 222 33 33 ARG HB2 H 2.102 0.020 2 223 33 33 ARG HB3 H 1.652 0.020 2 224 33 33 ARG HG2 H 1.598 0.020 1 225 33 33 ARG HG3 H 1.598 0.020 1 226 33 33 ARG HD2 H 3.197 0.020 1 227 33 33 ARG HD3 H 3.197 0.020 1 228 33 33 ARG HE H 7.202 0.020 1 229 33 33 ARG CA C 54.995 0.3 1 230 33 33 ARG CB C 29.833 0.3 1 231 33 33 ARG CG C 26.922 0.3 1 232 33 33 ARG CD C 43.239 0.3 1 233 34 34 ALA H H 8.306 0.020 1 234 34 34 ALA HA H 3.809 0.020 1 235 34 34 ALA HB H 1.412 0.020 1 236 34 34 ALA CA C 53.351 0.3 1 237 34 34 ALA CB C 16.450 0.3 1 238 35 35 ILE H H 7.512 0.020 1 239 35 35 ILE HA H 4.135 0.020 1 240 35 35 ILE HB H 1.678 0.020 1 241 35 35 ILE HG12 H 1.381 0.020 2 242 35 35 ILE HG13 H 1.095 0.020 2 243 35 35 ILE HG2 H 0.776 0.020 1 244 35 35 ILE HD1 H 0.771 0.020 1 245 35 35 ILE CA C 59.171 0.3 1 246 35 35 ILE CB C 38.867 0.3 1 247 35 35 ILE CG1 C 26.998 0.3 1 248 35 35 ILE CG2 C 17.089 0.3 1 249 35 35 ILE CD1 C 11.890 0.3 1 250 36 36 CYS H H 8.476 0.020 1 251 36 36 CYS HA H 4.694 0.020 1 252 36 36 CYS HB2 H 2.888 0.020 2 253 36 36 CYS HB3 H 2.572 0.020 2 254 36 36 CYS CB C 35.763 0.3 1 255 37 37 VAL H H 9.182 0.020 1 256 37 37 VAL HA H 3.984 0.020 1 257 37 37 VAL HB H 1.374 0.020 1 258 37 37 VAL HG1 H 0.856 0.020 2 259 37 37 VAL HG2 H 0.757 0.020 2 260 37 37 VAL CA C 61.534 0.3 1 261 37 37 VAL CG1 C 21.137 0.3 1 262 37 37 VAL CG2 C 20.858 0.3 1 263 38 38 CYS H H 8.620 0.020 1 264 38 38 CYS HA H 5.440 0.020 1 265 38 38 CYS HB2 H 2.989 0.020 2 266 38 38 CYS HB3 H 2.663 0.020 2 267 38 38 CYS CA C 52.075 0.3 1 268 38 38 CYS CB C 36.430 0.3 1 269 39 39 ARG H H 8.525 0.020 1 270 39 39 ARG HA H 4.620 0.020 1 271 39 39 ARG HB2 H 1.867 0.020 2 272 39 39 ARG HB3 H 1.663 0.020 2 273 39 39 ARG HG2 H 1.593 0.020 1 274 39 39 ARG HG3 H 1.593 0.020 1 275 39 39 ARG HD2 H 3.184 0.020 1 276 39 39 ARG HD3 H 3.184 0.020 1 277 39 39 ARG HE H 7.286 0.020 1 278 39 39 ARG CB C 32.575 0.3 1 279 39 39 ARG CG C 26.912 0.3 1 280 39 39 ARG CD C 43.286 0.3 1 281 40 40 ASN H H 8.405 0.020 1 282 40 40 ASN HA H 4.620 0.020 1 283 40 40 ASN HB2 H 2.841 0.020 2 284 40 40 ASN HB3 H 2.656 0.020 2 285 40 40 ASN HD21 H 7.567 0.020 1 286 40 40 ASN HD22 H 7.018 0.020 1 287 40 40 ASN CA C 55.130 0.3 1 288 40 40 ASN CB C 40.760 0.3 1 stop_ save_