data_34345 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of Big-defensin 1 [44-93] from oyster Crassostrea gigas ; _BMRB_accession_number 34345 _BMRB_flat_file_name bmr34345.str _Entry_type original _Submission_date 2018-12-21 _Accession_date 2018-12-21 _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 Loth K. . . 2 Meudal H. . . 3 Delmas A. F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 299 "13C chemical shifts" 98 "15N chemical shifts" 53 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-12-06 original BMRB . stop_ _Original_release_date 2019-12-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Ancestral N-Terminal Domain of Big Defensins Drives Bacterially Triggered Assembly into Antimicrobial Nanonets. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31641083 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Loth K. . . 2 Vergnes A. . . 3 Barreto C. . . 4 Voisin S. N. . 5 Meudal H. . . 6 'Da Silva' J. . . 7 Bressan A. . . 8 Belmadi N. . . 9 Bachere E. . . 10 Aucagne V. . . 11 Cazevielle C. . . 12 Marchandin H. . . 13 Rosa R. D. . 14 Bulet P. . . 15 Touqui L. . . 16 Delmas A. F. . 17 Destoumieux-Garzon D. . . stop_ _Journal_abbreviation Mbio _Journal_volume 10 _Journal_issue 5 _Journal_ISSN 2150-7511 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Big defensin 1' _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 6011.598 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; SYQRIRSDHDSHSCANNRGW CRPTCFSHEYTDWFNNDVCG SYRCCRPGRX ; loop_ _Residue_seq_code _Residue_label 1 SER 2 TYR 3 GLN 4 ARG 5 ILE 6 ARG 7 SER 8 ASP 9 HIS 10 ASP 11 SER 12 HIS 13 SER 14 CYS 15 ALA 16 ASN 17 ASN 18 ARG 19 GLY 20 TRP 21 CYS 22 ARG 23 PRO 24 THR 25 CYS 26 PHE 27 SER 28 HIS 29 GLU 30 TYR 31 THR 32 ASP 33 TRP 34 PHE 35 ASN 36 ASN 37 ASP 38 VAL 39 CYS 40 GLY 41 SER 42 TYR 43 ARG 44 CYS 45 CYS 46 ARG 47 PRO 48 GLY 49 ARG 50 AAR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_AAR _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common ARGININEAMIDE _BMRB_code AAR _PDB_code AAR _Standard_residue_derivative . _Molecular_mass 174.224 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? NE NE N . 0 . ? CZ CZ C . 0 . ? NH1 NH1 N . 0 . ? NH2 NH2 N . 1 . ? C C C . 0 . ? O O O . 0 . ? NT NT N . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE HE H . 0 . ? HH11 HH11 H . 0 . ? HH12 HH12 H . 0 . ? HH21 HH21 H . 0 . ? HH22 HH22 H . 0 . ? HNT1 HNT1 H . 0 . ? HNT2 HNT2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD NE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING NE CZ ? ? SING NE HE ? ? SING CZ NH1 ? ? DOUB CZ NH2 ? ? SING NH1 HH11 ? ? SING NH1 HH12 ? ? SING NH2 HH21 ? ? SING NH2 HH22 ? ? DOUB C O ? ? SING C NT ? ? SING NT HNT1 ? ? SING NT HNT2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Pacific oyster' 29159 Eukaryota Metazoa Crassostrea gigas 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.5 mM [44-93]Cg-BigDef1, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _Field_strength 700 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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_ ####################### # 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 . mM pH 4.6 . pH pressure 1 . atm temperature 298 . 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 protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _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 SER HA H 4.108 0.000 1 2 1 1 SER HB2 H 3.955 0.000 1 3 1 1 SER HB3 H 3.955 0.000 1 4 1 1 SER CA C 54.544 0.000 1 5 1 1 SER CB C 60.371 0.000 1 6 2 2 TYR H H 8.654 0.000 1 7 2 2 TYR HA H 4.609 0.000 1 8 2 2 TYR HB2 H 2.984 0.000 1 9 2 2 TYR HB3 H 2.984 0.000 1 10 2 2 TYR HD1 H 7.109 0.000 3 11 2 2 TYR HD2 H 7.109 0.000 3 12 2 2 TYR HE1 H 6.808 0.000 3 13 2 2 TYR HE2 H 6.808 0.000 3 14 2 2 TYR CA C 55.467 0.000 1 15 2 2 TYR CB C 36.154 0.000 1 16 2 2 TYR N N 121.481 0.000 1 17 3 3 GLN H H 8.260 0.000 1 18 3 3 GLN HA H 4.267 0.000 1 19 3 3 GLN HB2 H 1.876 0.000 1 20 3 3 GLN HB3 H 1.979 0.000 1 21 3 3 GLN HG2 H 2.274 0.000 1 22 3 3 GLN HG3 H 2.274 0.000 1 23 3 3 GLN HE21 H 6.847 0.000 1 24 3 3 GLN HE22 H 7.458 0.000 1 25 3 3 GLN CA C 52.673 0.000 1 26 3 3 GLN CB C 27.192 0.000 1 27 3 3 GLN N N 123.824 0.000 1 28 3 3 GLN NE2 N 112.346 0.000 1 29 4 4 ARG H H 8.324 0.000 1 30 4 4 ARG HA H 4.249 0.000 1 31 4 4 ARG HB2 H 1.746 0.000 1 32 4 4 ARG HB3 H 1.804 0.000 1 33 4 4 ARG HG2 H 1.606 0.000 1 34 4 4 ARG HG3 H 1.639 0.000 1 35 4 4 ARG HD2 H 4.249 0.000 1 36 4 4 ARG HD3 H 4.249 0.000 1 37 4 4 ARG HE H 7.215 0.000 1 38 4 4 ARG CA C 53.597 0.000 1 39 4 4 ARG CB C 28.105 0.000 1 40 4 4 ARG N N 123.453 0.000 1 41 5 5 ILE H H 8.227 0.000 1 42 5 5 ILE HA H 4.161 0.000 1 43 5 5 ILE HB H 1.850 0.000 1 44 5 5 ILE HG12 H 1.472 0.000 1 45 5 5 ILE HG13 H 1.192 0.000 1 46 5 5 ILE HG2 H 0.893 0.000 1 47 5 5 ILE HD1 H 0.847 0.000 1 48 5 5 ILE CA C 58.307 0.000 1 49 5 5 ILE CB C 36.056 0.000 1 50 5 5 ILE N N 122.801 0.000 1 51 6 6 ARG H H 8.508 0.000 1 52 6 6 ARG HA H 4.388 0.000 1 53 6 6 ARG HB2 H 1.887 0.000 1 54 6 6 ARG HB3 H 1.789 0.000 1 55 6 6 ARG HG2 H 1.625 0.000 1 56 6 6 ARG HG3 H 1.666 0.000 1 57 6 6 ARG HD2 H 3.218 0.000 1 58 6 6 ARG HD3 H 3.216 0.000 1 59 6 6 ARG HE H 7.351 0.000 1 60 6 6 ARG CA C 53.479 0.000 1 61 6 6 ARG CB C 28.267 0.000 1 62 6 6 ARG N N 125.899 0.000 1 63 7 7 SER H H 8.429 0.000 1 64 7 7 SER HA H 4.450 0.000 1 65 7 7 SER HB2 H 3.857 0.000 1 66 7 7 SER HB3 H 3.815 0.000 1 67 7 7 SER CA C 55.565 0.000 1 68 7 7 SER CB C 61.093 0.000 1 69 7 7 SER N N 117.738 0.000 1 70 8 8 ASP H H 8.488 0.000 1 71 8 8 ASP HA H 4.672 0.000 1 72 8 8 ASP HB2 H 2.852 0.000 1 73 8 8 ASP HB3 H 2.691 0.000 1 74 8 8 ASP CA C 51.245 0.000 1 75 8 8 ASP CB C 38.029 0.000 1 76 8 8 ASP N N 122.617 0.000 1 77 9 9 HIS H H 8.500 0.000 1 78 9 9 HIS HA H 4.376 0.000 1 79 9 9 HIS HB2 H 3.255 0.000 1 80 9 9 HIS HB3 H 3.174 0.000 1 81 9 9 HIS HD2 H 7.310 0.000 1 82 9 9 HIS HE1 H 8.544 0.000 1 83 9 9 HIS CA C 54.912 0.000 1 84 9 9 HIS CB C 25.795 0.000 1 85 9 9 HIS N N 120.723 0.000 1 86 10 10 ASP H H 8.123 0.000 1 87 10 10 ASP HA H 4.428 0.000 1 88 10 10 ASP HB2 H 2.421 0.000 1 89 10 10 ASP HB3 H 1.386 0.000 1 90 10 10 ASP CA C 52.427 0.000 1 91 10 10 ASP CB C 37.916 0.000 1 92 10 10 ASP N N 117.697 0.000 1 93 11 11 SER H H 7.418 0.000 1 94 11 11 SER HA H 4.481 0.000 1 95 11 11 SER HB2 H 3.960 0.000 1 96 11 11 SER HB3 H 4.396 0.000 1 97 11 11 SER CA C 54.284 0.000 1 98 11 11 SER CB C 59.937 0.000 1 99 11 11 SER N N 112.100 0.000 1 100 12 12 HIS H H 6.670 0.000 1 101 12 12 HIS HA H 4.217 0.000 1 102 12 12 HIS HB2 H 3.035 0.000 1 103 12 12 HIS HB3 H 3.363 0.000 1 104 12 12 HIS HD2 H 7.356 0.000 1 105 12 12 HIS HE1 H 8.220 0.000 1 106 12 12 HIS CA C 52.456 0.000 1 107 12 12 HIS CB C 26.458 0.000 1 108 12 12 HIS N N 120.200 0.000 1 109 13 13 SER H H 8.445 0.000 1 110 13 13 SER HA H 4.220 0.000 1 111 13 13 SER HB2 H 4.014 0.000 1 112 13 13 SER HB3 H 4.063 0.000 1 113 13 13 SER CA C 55.616 0.000 1 114 13 13 SER CB C 62.664 0.000 1 115 13 13 SER N N 114.910 0.000 1 116 14 14 CYS H H 7.851 0.000 1 117 14 14 CYS HA H 4.830 0.000 1 118 14 14 CYS HB2 H 2.752 0.000 1 119 14 14 CYS HB3 H 3.584 0.000 1 120 14 14 CYS CA C 52.771 0.000 1 121 14 14 CYS CB C 48.457 0.000 1 122 14 14 CYS N N 113.999 0.000 1 123 15 15 ALA H H 9.244 0.000 1 124 15 15 ALA HA H 3.837 0.000 1 125 15 15 ALA HB H 1.289 0.000 1 126 15 15 ALA CA C 49.635 0.000 1 127 15 15 ALA CB C 14.419 0.000 1 128 15 15 ALA N N 120.342 0.000 1 129 16 16 ASN H H 8.729 0.000 1 130 16 16 ASN HA H 4.220 0.000 1 131 16 16 ASN HB2 H 3.031 0.000 1 132 16 16 ASN HB3 H 2.641 0.000 1 133 16 16 ASN HD21 H 7.494 0.000 1 134 16 16 ASN HD22 H 6.899 0.000 1 135 16 16 ASN CA C 50.793 0.000 1 136 16 16 ASN CB C 34.063 0.000 1 137 16 16 ASN N N 118.397 0.000 1 138 16 16 ASN ND2 N 112.062 0.000 1 139 17 17 ASN H H 8.368 0.000 1 140 17 17 ASN HA H 4.221 0.000 1 141 17 17 ASN HB2 H 3.202 0.000 1 142 17 17 ASN HB3 H 3.002 0.000 1 143 17 17 ASN HD21 H 7.580 0.000 1 144 17 17 ASN HD22 H 6.925 0.000 1 145 17 17 ASN CA C 51.644 0.000 1 146 17 17 ASN CB C 34.868 0.000 1 147 17 17 ASN N N 110.358 0.000 1 148 17 17 ASN ND2 N 113.439 0.000 1 149 18 18 ARG H H 7.731 0.000 1 150 18 18 ARG HA H 4.627 0.000 1 151 18 18 ARG HB2 H 1.948 0.000 1 152 18 18 ARG HB3 H 2.116 0.000 1 153 18 18 ARG HG2 H 1.861 0.000 1 154 18 18 ARG HG3 H 1.774 0.000 1 155 18 18 ARG HD2 H 3.199 0.000 1 156 18 18 ARG HD3 H 3.328 0.000 1 157 18 18 ARG HE H 7.136 0.000 1 158 18 18 ARG CA C 53.621 0.000 1 159 18 18 ARG CB C 28.416 0.000 1 160 18 18 ARG N N 116.061 0.000 1 161 19 19 GLY H H 8.211 0.000 1 162 19 19 GLY HA2 H 3.409 0.000 1 163 19 19 GLY HA3 H 4.809 0.000 1 164 19 19 GLY CA C 42.029 0.000 1 165 19 19 GLY N N 106.126 0.000 1 166 20 20 TRP H H 9.033 0.000 1 167 20 20 TRP HA H 4.562 0.000 1 168 20 20 TRP HB2 H 2.759 0.000 1 169 20 20 TRP HB3 H 2.940 0.000 1 170 20 20 TRP HD1 H 6.934 0.000 1 171 20 20 TRP HE1 H 9.593 0.000 1 172 20 20 TRP HE3 H 7.386 0.000 1 173 20 20 TRP HZ2 H 7.590 0.000 1 174 20 20 TRP HZ3 H 7.290 0.000 1 175 20 20 TRP HH2 H 7.205 0.000 1 176 20 20 TRP CA C 54.295 0.000 1 177 20 20 TRP CB C 30.557 0.000 1 178 20 20 TRP N N 123.338 0.000 1 179 20 20 TRP NE1 N 127.637 0.000 1 180 21 21 CYS H H 7.959 0.000 1 181 21 21 CYS HA H 5.618 0.000 1 182 21 21 CYS HB2 H 3.058 0.000 1 183 21 21 CYS HB3 H 2.806 0.000 1 184 21 21 CYS CA C 50.404 0.000 1 185 21 21 CYS CB C 34.543 0.000 1 186 21 21 CYS N N 126.277 0.000 1 187 22 22 ARG H H 9.377 0.000 1 188 22 22 ARG HA H 4.611 0.000 1 189 22 22 ARG HB2 H 1.396 0.000 1 190 22 22 ARG HB3 H 1.221 0.000 1 191 22 22 ARG HG2 H 1.725 0.000 1 192 22 22 ARG HG3 H 1.725 0.000 1 193 22 22 ARG HD2 H 2.426 0.000 1 194 22 22 ARG HD3 H 2.426 0.000 1 195 22 22 ARG HE H 8.732 0.000 1 196 22 22 ARG CA C 50.461 0.000 1 197 22 22 ARG CB C 30.625 0.000 1 198 22 22 ARG N N 122.374 0.000 1 199 23 23 PRO HA H 3.801 0.000 1 200 23 23 PRO HB2 H 1.854 0.000 1 201 23 23 PRO HB3 H 2.068 0.000 1 202 23 23 PRO HG2 H 1.963 0.000 1 203 23 23 PRO HG3 H 1.599 0.000 1 204 23 23 PRO HD2 H 2.447 0.000 1 205 23 23 PRO HD3 H 3.429 0.000 1 206 23 23 PRO CA C 62.187 0.000 1 207 23 23 PRO CB C 28.223 0.000 1 208 24 24 THR H H 6.392 0.000 1 209 24 24 THR HA H 4.031 0.000 1 210 24 24 THR HB H 3.795 0.000 1 211 24 24 THR HG2 H 1.156 0.000 1 212 24 24 THR CA C 57.951 0.000 1 213 24 24 THR CB C 68.860 0.000 1 214 24 24 THR N N 107.108 0.000 1 215 25 25 CYS H H 8.635 0.000 1 216 25 25 CYS HA H 4.653 0.000 1 217 25 25 CYS HB2 H 2.481 0.000 1 218 25 25 CYS HB3 H 3.173 0.000 1 219 25 25 CYS CA C 49.983 0.000 1 220 25 25 CYS CB C 31.504 0.000 1 221 25 25 CYS N N 122.103 0.000 1 222 26 26 PHE H H 8.679 0.000 1 223 26 26 PHE HA H 4.899 0.000 1 224 26 26 PHE HB2 H 2.533 0.000 1 225 26 26 PHE HB3 H 3.476 0.000 1 226 26 26 PHE HD1 H 7.094 0.000 1 227 26 26 PHE HD2 H 7.094 0.000 1 228 26 26 PHE HE1 H 7.247 0.000 1 229 26 26 PHE HE2 H 7.247 0.000 1 230 26 26 PHE HZ H 7.187 0.000 1 231 26 26 PHE CA C 52.046 0.000 1 232 26 26 PHE CB C 35.858 0.000 1 233 26 26 PHE N N 121.243 0.000 1 234 27 27 SER H H 8.692 0.000 1 235 27 27 SER HA H 4.188 0.000 1 236 27 27 SER HB2 H 3.817 0.000 1 237 27 27 SER HB3 H 3.817 0.000 1 238 27 27 SER CA C 58.493 0.000 1 239 27 27 SER CB C 60.301 0.000 1 240 27 27 SER N N 114.647 0.000 1 241 28 28 HIS H H 8.319 0.000 1 242 28 28 HIS HA H 4.821 0.000 1 243 28 28 HIS HB2 H 3.446 0.000 1 244 28 28 HIS HB3 H 3.446 0.000 1 245 28 28 HIS HD2 H 7.246 0.000 1 246 28 28 HIS HE1 H 8.425 0.000 1 247 28 28 HIS CA C 52.771 0.000 1 248 28 28 HIS CB C 24.762 0.000 1 249 28 28 HIS N N 123.499 0.000 1 250 29 29 GLU H H 7.662 0.000 1 251 29 29 GLU HA H 5.204 0.000 1 252 29 29 GLU HB2 H 2.232 0.000 1 253 29 29 GLU HB3 H 1.586 0.000 1 254 29 29 GLU HG2 H 2.045 0.000 1 255 29 29 GLU HG3 H 1.826 0.000 1 256 29 29 GLU CA C 51.915 0.000 1 257 29 29 GLU CB C 31.384 0.000 1 258 29 29 GLU N N 118.872 0.000 1 259 30 30 TYR H H 9.162 0.000 1 260 30 30 TYR HA H 5.031 0.000 1 261 30 30 TYR HB2 H 3.098 0.000 1 262 30 30 TYR HB3 H 2.861 0.000 1 263 30 30 TYR HD1 H 6.826 0.000 1 264 30 30 TYR HD2 H 6.826 0.000 1 265 30 30 TYR HE1 H 6.585 0.000 1 266 30 30 TYR HE2 H 6.585 0.000 1 267 30 30 TYR CA C 52.383 0.000 1 268 30 30 TYR CB C 38.696 0.000 1 269 30 30 TYR N N 117.806 0.000 1 270 31 31 THR H H 8.424 0.000 1 271 31 31 THR HA H 4.202 0.000 1 272 31 31 THR HB H 3.530 0.000 1 273 31 31 THR HG2 H -0.173 0.000 1 274 31 31 THR CA C 60.005 0.000 1 275 31 31 THR CB C 66.478 0.000 1 276 31 31 THR N N 116.766 0.000 1 277 32 32 ASP H H 9.028 0.000 1 278 32 32 ASP HA H 4.798 0.000 1 279 32 32 ASP HB2 H 2.486 0.000 1 280 32 32 ASP HB3 H 2.014 0.000 1 281 32 32 ASP CA C 48.864 0.000 1 282 32 32 ASP CB C 37.637 0.000 1 283 32 32 ASP N N 128.850 0.000 1 284 33 33 TRP H H 7.471 0.000 1 285 33 33 TRP HA H 4.129 0.000 1 286 33 33 TRP HB2 H 2.905 0.000 1 287 33 33 TRP HB3 H 3.349 0.000 1 288 33 33 TRP HD1 H 7.398 0.000 1 289 33 33 TRP HE1 H 10.217 0.000 1 290 33 33 TRP HE3 H 7.557 0.000 1 291 33 33 TRP HZ2 H 7.539 0.000 1 292 33 33 TRP HZ3 H 7.121 0.000 1 293 33 33 TRP HH2 H 7.216 0.000 1 294 33 33 TRP CA C 56.678 0.000 1 295 33 33 TRP CB C 26.563 0.000 1 296 33 33 TRP N N 123.076 0.000 1 297 34 34 PHE H H 8.211 0.000 1 298 34 34 PHE HA H 4.444 0.000 1 299 34 34 PHE HB2 H 3.163 0.000 1 300 34 34 PHE HB3 H 3.162 0.000 1 301 34 34 PHE HD1 H 7.355 0.000 1 302 34 34 PHE HD2 H 7.355 0.000 1 303 34 34 PHE HE1 H 7.429 0.000 1 304 34 34 PHE HE2 H 7.429 0.000 1 305 34 34 PHE HZ H 7.435 0.000 1 306 34 34 PHE CA C 57.215 0.000 1 307 34 34 PHE CB C 36.343 0.000 1 308 34 34 PHE N N 117.814 0.000 1 309 35 35 ASN H H 7.626 0.000 1 310 35 35 ASN HA H 5.094 0.000 1 311 35 35 ASN HB2 H 3.190 0.000 1 312 35 35 ASN HB3 H 2.272 0.000 1 313 35 35 ASN HD21 H 9.198 0.000 1 314 35 35 ASN HD22 H 7.088 0.000 1 315 35 35 ASN CA C 50.662 0.000 1 316 35 35 ASN CB C 38.375 0.000 1 317 35 35 ASN N N 115.909 0.000 1 318 35 35 ASN ND2 N 119.145 0.000 1 319 36 36 ASN H H 7.468 0.000 1 320 36 36 ASN HA H 4.291 0.000 1 321 36 36 ASN HB2 H 2.936 0.000 1 322 36 36 ASN HB3 H 2.902 0.000 1 323 36 36 ASN HD21 H 7.817 0.000 1 324 36 36 ASN HD22 H 5.616 0.000 1 325 36 36 ASN CA C 52.939 0.000 1 326 36 36 ASN CB C 36.486 0.000 1 327 36 36 ASN N N 116.908 0.000 1 328 36 36 ASN ND2 N 109.812 0.000 1 329 37 37 ASP H H 8.551 0.000 1 330 37 37 ASP HA H 4.359 0.000 1 331 37 37 ASP HB2 H 2.736 0.000 1 332 37 37 ASP HB3 H 2.799 0.000 1 333 37 37 ASP CA C 54.263 0.000 1 334 37 37 ASP CB C 36.424 0.000 1 335 37 37 ASP N N 119.287 0.000 1 336 38 38 VAL H H 7.322 0.000 1 337 38 38 VAL HA H 4.343 0.000 1 338 38 38 VAL HB H 2.425 0.000 1 339 38 38 VAL HG1 H 1.065 0.000 1 340 38 38 VAL HG2 H 1.022 0.000 1 341 38 38 VAL CA C 59.653 0.000 1 342 38 38 VAL CB C 29.078 0.000 1 343 38 38 VAL N N 112.461 0.000 1 344 39 39 CYS H H 7.871 0.000 1 345 39 39 CYS HA H 4.738 0.000 1 346 39 39 CYS HB2 H 2.831 0.000 1 347 39 39 CYS HB3 H 2.597 0.000 1 348 39 39 CYS CA C 49.378 0.000 1 349 39 39 CYS CB C 34.004 0.000 1 350 39 39 CYS N N 117.000 0.000 1 351 40 40 GLY H H 7.910 0.000 1 352 40 40 GLY HA2 H 3.953 0.000 1 353 40 40 GLY HA3 H 3.627 0.000 1 354 40 40 GLY CA C 45.127 0.000 1 355 40 40 GLY N N 110.687 0.000 1 356 41 41 SER H H 8.714 0.000 1 357 41 41 SER HA H 4.481 0.000 1 358 41 41 SER HB2 H 3.912 0.000 1 359 41 41 SER HB3 H 3.915 0.000 1 360 41 41 SER CA C 56.964 0.000 1 361 41 41 SER CB C 61.113 0.000 1 362 41 41 SER N N 124.532 0.000 1 363 42 42 TYR H H 7.876 0.000 1 364 42 42 TYR HA H 4.738 0.000 1 365 42 42 TYR HB2 H 2.934 0.000 1 366 42 42 TYR HB3 H 3.224 0.000 1 367 42 42 TYR HD1 H 6.617 0.000 1 368 42 42 TYR HD2 H 6.617 0.000 1 369 42 42 TYR HE1 H 6.737 0.000 1 370 42 42 TYR HE2 H 6.737 0.000 1 371 42 42 TYR CA C 50.624 0.000 1 372 42 42 TYR CB C 35.200 0.000 1 373 42 42 TYR N N 123.706 0.000 1 374 43 43 ARG H H 8.512 0.000 1 375 43 43 ARG HA H 4.503 0.000 1 376 43 43 ARG HB2 H 1.388 0.000 1 377 43 43 ARG HB3 H 1.389 0.000 1 378 43 43 ARG HG2 H 1.389 0.000 1 379 43 43 ARG HG3 H 1.466 0.000 1 380 43 43 ARG HD2 H 2.915 0.000 1 381 43 43 ARG HD3 H 2.915 0.000 1 382 43 43 ARG HE H 7.010 0.000 1 383 43 43 ARG CA C 50.738 0.000 1 384 43 43 ARG CB C 30.112 0.000 1 385 43 43 ARG N N 116.270 0.000 1 386 44 44 CYS H H 8.755 0.000 1 387 44 44 CYS HA H 4.622 0.000 1 388 44 44 CYS HB2 H 2.933 0.000 1 389 44 44 CYS HB3 H 2.819 0.000 1 390 44 44 CYS CA C 52.024 0.000 1 391 44 44 CYS CB C 35.886 0.000 1 392 44 44 CYS N N 118.109 0.000 1 393 45 45 CYS H H 8.531 0.000 1 394 45 45 CYS HA H 5.061 0.000 1 395 45 45 CYS HB2 H 2.803 0.000 1 396 45 45 CYS HB3 H 2.733 0.000 1 397 45 45 CYS CA C 51.087 0.000 1 398 45 45 CYS CB C 38.095 0.000 1 399 45 45 CYS N N 129.762 0.000 1 400 46 46 ARG H H 8.882 0.000 1 401 46 46 ARG HA H 4.924 0.000 1 402 46 46 ARG HB2 H 0.529 0.000 1 403 46 46 ARG HB3 H 1.748 0.000 1 404 46 46 ARG HG2 H 1.308 0.000 1 405 46 46 ARG HG3 H 1.384 0.000 1 406 46 46 ARG HD2 H 2.882 0.000 1 407 46 46 ARG HD3 H 3.158 0.000 1 408 46 46 ARG HE H 7.161 0.000 1 409 46 46 ARG CA C 49.834 0.000 1 410 46 46 ARG CB C 29.892 0.000 1 411 46 46 ARG N N 125.106 0.000 1 412 47 47 PRO HA H 4.654 0.000 1 413 47 47 PRO HB2 H 2.472 0.000 1 414 47 47 PRO HB3 H 2.103 0.000 1 415 47 47 PRO HG2 H 2.179 0.000 1 416 47 47 PRO HG3 H 2.262 0.000 1 417 47 47 PRO HD2 H 3.830 0.000 1 418 47 47 PRO HD3 H 4.119 0.000 1 419 47 47 PRO CA C 60.717 0.000 1 420 47 47 PRO CB C 29.845 0.000 1 421 48 48 GLY H H 8.631 0.000 1 422 48 48 GLY HA2 H 4.033 0.000 1 423 48 48 GLY HA3 H 4.228 0.000 1 424 48 48 GLY CA C 42.416 0.000 1 425 48 48 GLY N N 109.990 0.000 1 426 49 49 ARG H H 8.283 0.000 1 427 49 49 ARG HA H 4.364 0.000 1 428 49 49 ARG HB2 H 1.786 0.000 1 429 49 49 ARG HB3 H 1.685 0.000 1 430 49 49 ARG HG2 H 1.608 0.000 1 431 49 49 ARG HG3 H 1.608 0.000 1 432 49 49 ARG HD2 H 3.176 0.000 1 433 49 49 ARG HD3 H 3.177 0.000 1 434 49 49 ARG HE H 7.136 0.000 1 435 49 49 ARG CA C 52.936 0.000 1 436 49 49 ARG CB C 28.887 0.000 1 437 49 49 ARG CD C 47.100 0.000 1 438 49 49 ARG N N 120.283 0.000 1 439 50 50 AAR H H 8.343 0.000 1 440 50 50 AAR N N 123.467 0.000 1 441 50 50 AAR CA C 53.387 0.000 1 442 50 50 AAR CB C 28.071 0.000 1 443 50 50 AAR HA H 3.966 0.000 1 444 50 50 AAR HB2 H 1.556 0.000 1 445 50 50 AAR HB3 H 1.705 0.000 1 446 50 50 AAR HD2 H 3.169 0.000 1 447 50 50 AAR HD3 H 3.171 0.000 1 448 50 50 AAR HE H 7.195 0.000 1 449 50 50 AAR HG2 H 1.504 0.000 1 450 50 50 AAR HG3 H 1.504 0.000 1 stop_ save_