data_34346 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of Big-defensin 1 from oyster Crassostrea gigas ; _BMRB_accession_number 34346 _BMRB_flat_file_name bmr34346.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" 548 "13C chemical shifts" 172 "15N chemical shifts" 90 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 10712.988 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; XAQALLPIASYAGLTVSAPV FAALVTVYGAYALYRYNIRR RENSYQRIRSDHDSHSCANN RGWCRPTCFSHEYTDWFNND VCGSYRCCRPGRX ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 ALA 3 GLN 4 ALA 5 LEU 6 LEU 7 PRO 8 ILE 9 ALA 10 SER 11 TYR 12 ALA 13 GLY 14 LEU 15 THR 16 VAL 17 SER 18 ALA 19 PRO 20 VAL 21 PHE 22 ALA 23 ALA 24 LEU 25 VAL 26 THR 27 VAL 28 TYR 29 GLY 30 ALA 31 TYR 32 ALA 33 LEU 34 TYR 35 ARG 36 TYR 37 ASN 38 ILE 39 ARG 40 ARG 41 ARG 42 GLU 43 ASN 44 SER 45 TYR 46 GLN 47 ARG 48 ILE 49 ARG 50 SER 51 ASP 52 HIS 53 ASP 54 SER 55 HIS 56 SER 57 CYS 58 ALA 59 ASN 60 ASN 61 ARG 62 GLY 63 TRP 64 CYS 65 ARG 66 PRO 67 THR 68 CYS 69 PHE 70 SER 71 HIS 72 GLU 73 TYR 74 THR 75 ASP 76 TRP 77 PHE 78 ASN 79 ASN 80 ASP 81 VAL 82 CYS 83 GLY 84 SER 85 TYR 86 ARG 87 CYS 88 CYS 89 ARG 90 PRO 91 GLY 92 ARG 93 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_ save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _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 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT 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 CD ? ? SING N H ? ? 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 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? 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 '1.0 mM [1-93]Cg-BigDef1, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 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 PCA N N 125.394 0.000 1 2 1 1 PCA CA C 56.898 0.000 1 3 1 1 PCA CB C 25.208 0.000 1 4 1 1 PCA HA H 4.341 0.000 1 5 1 1 PCA HB2 H 2.052 0.000 1 6 1 1 PCA HB3 H 2.512 0.000 1 7 1 1 PCA HG2 H 2.400 0.000 1 8 1 1 PCA HG3 H 2.401 0.000 1 9 2 2 ALA H H 8.422 0.000 1 10 2 2 ALA HA H 4.276 0.000 1 11 2 2 ALA HB H 1.358 0.000 1 12 2 2 ALA CA C 50.108 0.000 1 13 2 2 ALA CB C 16.952 0.000 1 14 2 2 ALA N N 124.148 0.000 1 15 3 3 GLN H H 8.386 0.000 1 16 3 3 GLN HA H 4.280 0.000 1 17 3 3 GLN HB2 H 1.945 0.000 1 18 3 3 GLN HB3 H 2.053 0.000 1 19 3 3 GLN HG2 H 2.319 0.000 1 20 3 3 GLN HG3 H 2.319 0.000 1 21 3 3 GLN HE21 H 6.815 0.000 1 22 3 3 GLN HE22 H 7.555 0.000 1 23 3 3 GLN CA C 53.061 0.000 1 24 3 3 GLN CB C 26.999 0.000 1 25 3 3 GLN N N 119.350 0.000 1 26 4 4 ALA H H 8.284 0.000 1 27 4 4 ALA HA H 4.309 0.000 1 28 4 4 ALA HB H 1.338 0.000 1 29 4 4 ALA CA C 49.589 0.000 1 30 4 4 ALA CB C 16.464 0.000 1 31 4 4 ALA N N 125.832 0.000 1 32 5 5 LEU H H 8.145 0.000 1 33 5 5 LEU HA H 4.478 0.000 1 34 5 5 LEU HB2 H 1.629 0.000 1 35 5 5 LEU HB3 H 1.786 0.000 1 36 5 5 LEU HG H 1.630 0.000 1 37 5 5 LEU HD1 H 0.862 0.000 1 38 5 5 LEU HD2 H 0.863 0.000 1 39 5 5 LEU CA C 52.031 0.000 1 40 5 5 LEU CB C 41.171 0.000 1 41 5 5 LEU N N 122.036 0.000 1 42 6 6 LEU H H 8.241 0.000 1 43 6 6 LEU HA H 4.534 0.000 1 44 6 6 LEU HB2 H 1.688 0.000 1 45 6 6 LEU HB3 H 1.424 0.000 1 46 6 6 LEU HG H 1.327 0.000 1 47 6 6 LEU HD1 H 0.821 0.000 1 48 6 6 LEU HD2 H 0.635 0.000 1 49 6 6 LEU CA C 50.998 0.000 1 50 6 6 LEU CB C 36.686 0.000 1 51 6 6 LEU N N 124.584 0.000 1 52 7 7 PRO HA H 4.441 0.000 1 53 7 7 PRO HB2 H 2.369 0.000 1 54 7 7 PRO HB3 H 1.740 0.000 1 55 7 7 PRO HG2 H 2.052 0.000 1 56 7 7 PRO HG3 H 1.956 0.000 1 57 7 7 PRO HD2 H 3.495 0.000 1 58 7 7 PRO HD3 H 3.751 0.000 1 59 7 7 PRO CA C 60.575 0.000 1 60 7 7 PRO CB C 28.747 0.000 1 61 8 8 ILE H H 7.008 0.000 1 62 8 8 ILE HA H 3.643 0.000 1 63 8 8 ILE HB H 1.227 0.000 1 64 8 8 ILE HG12 H 0.767 0.000 1 65 8 8 ILE HG13 H 1.169 0.000 1 66 8 8 ILE HG2 H 0.245 0.000 1 67 8 8 ILE HD1 H 0.245 0.000 1 68 8 8 ILE CA C 61.727 0.000 1 69 8 8 ILE N N 122.562 0.000 1 70 9 9 ALA H H 7.931 0.000 1 71 9 9 ALA HA H 3.410 0.000 1 72 9 9 ALA HB H 1.255 0.000 1 73 9 9 ALA CA C 51.855 0.000 1 74 9 9 ALA CB C 15.531 0.000 1 75 9 9 ALA N N 120.439 0.000 1 76 10 10 SER H H 7.995 0.000 1 77 10 10 SER HA H 4.084 0.000 1 78 10 10 SER HB2 H 3.488 0.000 1 79 10 10 SER HB3 H 3.488 0.000 1 80 10 10 SER CA C 58.797 0.000 1 81 10 10 SER CB C 60.329 0.000 1 82 10 10 SER N N 112.742 0.000 1 83 11 11 TYR H H 7.722 0.000 1 84 11 11 TYR HA H 4.438 0.000 1 85 11 11 TYR HB2 H 3.155 0.000 1 86 11 11 TYR HB3 H 2.622 0.000 1 87 11 11 TYR HD1 H 6.920 0.000 1 88 11 11 TYR HD2 H 6.920 0.000 1 89 11 11 TYR HE1 H 6.857 0.000 1 90 11 11 TYR HE2 H 6.857 0.000 1 91 11 11 TYR CA C 54.614 0.000 1 92 11 11 TYR N N 118.660 0.000 1 93 12 12 ALA H H 6.898 0.000 1 94 12 12 ALA HA H 4.178 0.000 1 95 12 12 ALA HB H 1.544 0.000 1 96 12 12 ALA CA C 51.408 0.000 1 97 12 12 ALA CB C 16.654 0.000 1 98 12 12 ALA N N 119.705 0.000 1 99 13 13 GLY H H 8.091 0.000 1 100 13 13 GLY HA2 H 3.982 0.000 1 101 13 13 GLY HA3 H 4.103 0.000 1 102 13 13 GLY CA C 43.612 0.000 1 103 13 13 GLY N N 109.694 0.000 1 104 14 14 LEU H H 8.180 0.000 1 105 14 14 LEU HA H 4.640 0.000 1 106 14 14 LEU HB2 H 1.427 0.000 1 107 14 14 LEU HB3 H 2.030 0.000 1 108 14 14 LEU HG H 1.492 0.000 1 109 14 14 LEU HD1 H 0.962 0.000 1 110 14 14 LEU HD2 H 0.857 0.000 1 111 14 14 LEU CA C 50.070 0.000 1 112 14 14 LEU CB C 40.369 0.000 1 113 14 14 LEU N N 120.334 0.000 1 114 15 15 THR H H 8.133 0.000 1 115 15 15 THR HA H 4.963 0.000 1 116 15 15 THR HB H 3.941 0.000 1 117 15 15 THR HG2 H 0.997 0.000 1 118 15 15 THR CA C 58.565 0.000 1 119 15 15 THR CB C 66.449 0.000 1 120 15 15 THR N N 114.885 0.000 1 121 16 16 VAL H H 8.938 0.000 1 122 16 16 VAL HA H 4.837 0.000 1 123 16 16 VAL HB H 2.282 0.000 1 124 16 16 VAL HG1 H 0.910 0.000 1 125 16 16 VAL HG2 H 0.917 0.000 1 126 16 16 VAL CA C 56.162 0.000 1 127 16 16 VAL CB C 32.778 0.000 1 128 16 16 VAL N N 119.245 0.000 1 129 17 17 SER H H 8.681 0.000 1 130 17 17 SER HA H 4.309 0.000 1 131 17 17 SER HB2 H 4.099 0.000 1 132 17 17 SER HB3 H 4.202 0.000 1 133 17 17 SER CA C 55.174 0.000 1 134 17 17 SER CB C 61.779 0.000 1 135 17 17 SER N N 116.650 0.000 1 136 18 18 ALA H H 9.258 0.000 1 137 18 18 ALA HA H 4.200 0.000 1 138 18 18 ALA HB H 1.581 0.000 1 139 18 18 ALA CA C 54.643 0.000 1 140 18 18 ALA CB C 13.149 0.000 1 141 18 18 ALA N N 123.201 0.000 1 142 19 19 PRO HA H 4.446 0.000 1 143 19 19 PRO HB2 H 1.831 0.000 1 144 19 19 PRO HB3 H 2.373 0.000 1 145 19 19 PRO HG2 H 2.017 0.000 1 146 19 19 PRO HG3 H 2.127 0.000 1 147 19 19 PRO HD2 H 3.848 0.000 1 148 19 19 PRO HD3 H 3.908 0.000 1 149 19 19 PRO CA C 63.318 0.000 1 150 19 19 PRO CB C 28.742 0.000 1 151 20 20 VAL H H 7.026 0.000 1 152 20 20 VAL HA H 3.561 0.000 1 153 20 20 VAL HB H 2.095 0.000 1 154 20 20 VAL HG1 H 0.976 0.000 1 155 20 20 VAL HG2 H 0.646 0.000 1 156 20 20 VAL CA C 63.987 0.000 1 157 20 20 VAL CB C 29.186 0.000 1 158 20 20 VAL N N 120.535 0.000 1 159 21 21 PHE H H 8.835 0.000 1 160 21 21 PHE HA H 3.563 0.000 1 161 21 21 PHE HB2 H 3.139 0.000 1 162 21 21 PHE HB3 H 2.863 0.000 1 163 21 21 PHE HD1 H 6.850 0.000 1 164 21 21 PHE HD2 H 6.850 0.000 1 165 21 21 PHE HE1 H 7.213 0.000 1 166 21 21 PHE HE2 H 7.213 0.000 1 167 21 21 PHE HZ H 7.253 0.000 1 168 21 21 PHE CB C 37.190 0.000 1 169 21 21 PHE N N 120.928 0.000 1 170 22 22 ALA H H 8.275 0.000 1 171 22 22 ALA HA H 4.047 0.000 1 172 22 22 ALA HB H 1.516 0.000 1 173 22 22 ALA CA C 52.206 0.000 1 174 22 22 ALA CB C 15.619 0.000 1 175 22 22 ALA N N 117.255 0.000 1 176 23 23 ALA H H 7.607 0.000 1 177 23 23 ALA HA H 4.121 0.000 1 178 23 23 ALA HB H 1.523 0.000 1 179 23 23 ALA CA C 52.443 0.000 1 180 23 23 ALA CB C 16.015 0.000 1 181 23 23 ALA N N 121.795 0.000 1 182 24 24 LEU H H 8.461 0.000 1 183 24 24 LEU HA H 3.994 0.000 1 184 24 24 LEU HB2 H 1.907 0.000 1 185 24 24 LEU HB3 H 1.112 0.000 1 186 24 24 LEU HG H 1.909 0.000 1 187 24 24 LEU HD1 H 0.173 0.000 1 188 24 24 LEU HD2 H 0.708 0.000 1 189 24 24 LEU CA C 55.174 0.000 1 190 24 24 LEU CB C 40.257 0.000 1 191 24 24 LEU N N 118.581 0.000 1 192 25 25 VAL H H 8.505 0.000 1 193 25 25 VAL HA H 3.092 0.000 1 194 25 25 VAL HB H 1.968 0.000 1 195 25 25 VAL HG1 H 0.639 0.000 1 196 25 25 VAL HG2 H 0.861 0.000 1 197 25 25 VAL CA C 64.274 0.000 1 198 25 25 VAL CB C 28.684 0.000 1 199 25 25 VAL N N 120.867 0.000 1 200 26 26 THR H H 7.774 0.000 1 201 26 26 THR HA H 3.816 0.000 1 202 26 26 THR HB H 4.294 0.000 1 203 26 26 THR HG2 H 1.210 0.000 1 204 26 26 THR CA C 64.158 0.000 1 205 26 26 THR CB C 66.294 0.000 1 206 26 26 THR N N 116.766 0.000 1 207 27 27 VAL H H 7.426 0.000 1 208 27 27 VAL HA H 3.601 0.000 1 209 27 27 VAL HB H 1.466 0.000 1 210 27 27 VAL HG1 H 0.833 0.000 1 211 27 27 VAL HG2 H -0.006 0.000 1 212 27 27 VAL CA C 63.210 0.000 1 213 27 27 VAL CB C 30.654 0.000 1 214 27 27 VAL N N 119.069 0.000 1 215 28 28 TYR H H 8.595 0.000 1 216 28 28 TYR HA H 4.560 0.000 1 217 28 28 TYR HB2 H 2.650 0.000 1 218 28 28 TYR HB3 H 3.083 0.000 1 219 28 28 TYR HD1 H 7.242 0.000 1 220 28 28 TYR HD2 H 7.242 0.000 1 221 28 28 TYR HE1 H 6.813 0.000 1 222 28 28 TYR HE2 H 6.813 0.000 1 223 28 28 TYR CA C 56.991 0.000 1 224 28 28 TYR CB C 37.780 0.000 1 225 28 28 TYR N N 115.363 0.000 1 226 29 29 GLY H H 7.975 0.000 1 227 29 29 GLY HA2 H 3.967 0.000 1 228 29 29 GLY HA3 H 4.479 0.000 1 229 29 29 GLY CA C 41.715 0.000 1 230 29 29 GLY N N 109.777 0.000 1 231 30 30 ALA H H 8.605 0.000 1 232 30 30 ALA HA H 3.906 0.000 1 233 30 30 ALA HB H 1.458 0.000 1 234 30 30 ALA CA C 52.983 0.000 1 235 30 30 ALA CB C 15.941 0.000 1 236 30 30 ALA N N 120.884 0.000 1 237 31 31 TYR H H 8.527 0.000 1 238 31 31 TYR HA H 4.290 0.000 1 239 31 31 TYR HB2 H 3.157 0.000 1 240 31 31 TYR HB3 H 2.978 0.000 1 241 31 31 TYR HD1 H 7.112 0.000 1 242 31 31 TYR HD2 H 7.112 0.000 1 243 31 31 TYR HE1 H 6.831 0.000 1 244 31 31 TYR HE2 H 6.831 0.000 1 245 31 31 TYR CA C 58.523 0.000 1 246 31 31 TYR CB C 34.862 0.000 1 247 31 31 TYR N N 118.429 0.000 1 248 32 32 ALA H H 8.105 0.000 1 249 32 32 ALA HA H 3.965 0.000 1 250 32 32 ALA HB H 1.452 0.000 1 251 32 32 ALA CA C 52.364 0.000 1 252 32 32 ALA CB C 15.948 0.000 1 253 32 32 ALA N N 121.986 0.000 1 254 33 33 LEU H H 7.007 0.000 1 255 33 33 LEU HA H 3.899 0.000 1 256 33 33 LEU HB2 H 1.689 0.000 1 257 33 33 LEU HB3 H 1.688 0.000 1 258 33 33 LEU HG H 1.457 0.000 1 259 33 33 LEU HD1 H 0.339 0.000 1 260 33 33 LEU HD2 H 0.446 0.000 1 261 33 33 LEU CA C 56.752 0.000 1 262 33 33 LEU CB C 37.435 0.000 1 263 33 33 LEU N N 116.427 0.000 1 264 34 34 TYR H H 7.492 0.000 1 265 34 34 TYR HA H 4.434 0.000 1 266 34 34 TYR HB2 H 3.160 0.000 1 267 34 34 TYR HB3 H 3.161 0.000 1 268 34 34 TYR HD1 H 7.025 0.000 1 269 34 34 TYR HD2 H 7.025 0.000 1 270 34 34 TYR HE1 H 6.829 0.000 1 271 34 34 TYR HE2 H 6.829 0.000 1 272 34 34 TYR CA C 57.866 0.000 1 273 34 34 TYR CB C 34.861 0.000 1 274 34 34 TYR N N 118.800 0.000 1 275 35 35 ARG H H 8.281 0.000 1 276 35 35 ARG HA H 3.649 0.000 1 277 35 35 ARG HB2 H 1.664 0.000 1 278 35 35 ARG HB3 H 1.552 0.000 1 279 35 35 ARG HG2 H 1.326 0.000 1 280 35 35 ARG HG3 H 1.138 0.000 1 281 35 35 ARG HD2 H 2.852 0.000 1 282 35 35 ARG HD3 H 2.937 0.000 1 283 35 35 ARG HE H 6.969 0.000 1 284 35 35 ARG CA C 56.071 0.000 1 285 35 35 ARG CB C 28.043 0.000 1 286 35 35 ARG N N 121.573 0.000 1 287 36 36 TYR H H 7.552 0.000 1 288 36 36 TYR HA H 4.391 0.000 1 289 36 36 TYR HB2 H 3.158 0.000 1 290 36 36 TYR HB3 H 2.524 0.000 1 291 36 36 TYR HD1 H 7.221 0.000 1 292 36 36 TYR HD2 H 7.221 0.000 1 293 36 36 TYR HE1 H 6.711 0.000 1 294 36 36 TYR HE2 H 6.711 0.000 1 295 36 36 TYR CA C 56.530 0.000 1 296 36 36 TYR CB C 35.869 0.000 1 297 36 36 TYR N N 114.901 0.000 1 298 37 37 ASN H H 7.961 0.000 1 299 37 37 ASN HA H 4.284 0.000 1 300 37 37 ASN HB2 H 3.121 0.000 1 301 37 37 ASN HB3 H 2.547 0.000 1 302 37 37 ASN HD21 H 7.566 0.000 1 303 37 37 ASN HD22 H 6.714 0.000 1 304 37 37 ASN CA C 51.526 0.000 1 305 37 37 ASN CB C 34.275 0.000 1 306 37 37 ASN N N 119.464 0.000 1 307 38 38 ILE H H 8.138 0.000 1 308 38 38 ILE HA H 4.645 0.000 1 309 38 38 ILE HB H 1.524 0.000 1 310 38 38 ILE HG12 H 1.208 0.000 1 311 38 38 ILE HG13 H 1.516 0.000 1 312 38 38 ILE HG2 H 0.842 0.000 1 313 38 38 ILE HD1 H 0.728 0.000 1 314 38 38 ILE CA C 58.875 0.000 1 315 38 38 ILE CB C 36.268 0.000 1 316 38 38 ILE N N 120.465 0.000 1 317 39 39 ARG H H 8.372 0.000 1 318 39 39 ARG HA H 4.824 0.000 1 319 39 39 ARG HB2 H 1.676 0.000 1 320 39 39 ARG HB3 H 1.796 0.000 1 321 39 39 ARG HG2 H 1.481 0.000 1 322 39 39 ARG HG3 H 1.570 0.000 1 323 39 39 ARG HD2 H 3.110 0.000 1 324 39 39 ARG HD3 H 3.073 0.000 1 325 39 39 ARG HE H 6.964 0.000 1 326 39 39 ARG CB C 31.093 0.000 1 327 39 39 ARG N N 116.205 0.000 1 328 40 40 ARG H H 8.209 0.000 1 329 40 40 ARG HA H 4.339 0.000 1 330 40 40 ARG HB2 H 0.249 0.000 1 331 40 40 ARG HB3 H 1.173 0.000 1 332 40 40 ARG HG2 H 1.239 0.000 1 333 40 40 ARG HG3 H 0.869 0.000 1 334 40 40 ARG HD2 H 2.785 0.000 1 335 40 40 ARG HD3 H 2.634 0.000 1 336 40 40 ARG HE H 7.103 0.000 1 337 40 40 ARG CA C 52.291 0.000 1 338 40 40 ARG CB C 28.476 0.000 1 339 40 40 ARG N N 121.315 0.000 1 340 41 41 ARG H H 8.643 0.000 1 341 41 41 ARG HA H 3.942 0.000 1 342 41 41 ARG HB2 H 1.521 0.000 1 343 41 41 ARG HB3 H 1.523 0.000 1 344 41 41 ARG HG2 H 1.659 0.000 1 345 41 41 ARG HG3 H 1.659 0.000 1 346 41 41 ARG HD2 H 3.131 0.000 1 347 41 41 ARG HD3 H 3.130 0.000 1 348 41 41 ARG HE H 7.118 0.000 1 349 41 41 ARG CA C 54.313 0.000 1 350 41 41 ARG CB C 28.053 0.000 1 351 41 41 ARG N N 126.657 0.000 1 352 42 42 GLU H H 8.602 0.000 1 353 42 42 GLU HA H 4.314 0.000 1 354 42 42 GLU HB2 H 2.032 0.000 1 355 42 42 GLU HB3 H 1.855 0.000 1 356 42 42 GLU HG2 H 2.281 0.000 1 357 42 42 GLU HG3 H 2.282 0.000 1 358 42 42 GLU CA C 53.422 0.000 1 359 42 42 GLU CB C 27.726 0.000 1 360 42 42 GLU N N 125.257 0.000 1 361 43 43 ASN H H 8.567 0.000 1 362 43 43 ASN HA H 4.664 0.000 1 363 43 43 ASN HB2 H 2.736 0.000 1 364 43 43 ASN HB3 H 2.736 0.000 1 365 43 43 ASN HD21 H 7.589 0.000 1 366 43 43 ASN HD22 H 6.918 0.000 1 367 43 43 ASN CA C 56.243 0.000 1 368 43 43 ASN CB C 36.306 0.000 1 369 43 43 ASN N N 120.164 0.000 1 370 44 44 SER H H 8.269 0.000 1 371 44 44 SER HA H 4.377 0.000 1 372 44 44 SER HB2 H 3.786 0.000 1 373 44 44 SER HB3 H 3.811 0.000 1 374 44 44 SER CA C 55.876 0.000 1 375 44 44 SER CB C 61.094 0.000 1 376 44 44 SER N N 115.915 0.000 1 377 45 45 TYR H H 8.165 0.000 1 378 45 45 TYR HA H 4.529 0.000 1 379 45 45 TYR HB2 H 2.965 0.000 1 380 45 45 TYR HB3 H 3.024 0.000 1 381 45 45 TYR HD1 H 7.089 0.000 1 382 45 45 TYR HD2 H 7.089 0.000 1 383 45 45 TYR HE1 H 6.806 0.000 1 384 45 45 TYR HE2 H 6.806 0.000 1 385 45 45 TYR CA C 55.532 0.000 1 386 45 45 TYR CB C 35.976 0.000 1 387 45 45 TYR N N 122.072 0.000 1 388 46 46 GLN H H 8.142 0.000 1 389 46 46 GLN HA H 4.239 0.000 1 390 46 46 GLN HB2 H 2.012 0.000 1 391 46 46 GLN HB3 H 1.906 0.000 1 392 46 46 GLN HG2 H 2.272 0.000 1 393 46 46 GLN HG3 H 2.272 0.000 1 394 46 46 GLN HE21 H 6.856 0.000 1 395 46 46 GLN HE22 H 7.489 0.000 1 396 46 46 GLN CA C 53.164 0.000 1 397 46 46 GLN CB C 27.026 0.000 1 398 46 46 GLN N N 122.042 0.000 1 399 47 47 ARG H H 8.262 0.000 1 400 47 47 ARG HA H 4.267 0.000 1 401 47 47 ARG HB2 H 1.753 0.000 1 402 47 47 ARG HB3 H 1.828 0.000 1 403 47 47 ARG HG2 H 1.629 0.000 1 404 47 47 ARG HG3 H 1.603 0.000 1 405 47 47 ARG HD2 H 3.203 0.000 1 406 47 47 ARG HD3 H 3.203 0.000 1 407 47 47 ARG HE H 7.223 0.000 1 408 47 47 ARG CA C 53.712 0.000 1 409 47 47 ARG CB C 28.126 0.000 1 410 47 47 ARG N N 122.630 0.000 1 411 48 48 ILE H H 8.157 0.000 1 412 48 48 ILE HA H 4.148 0.000 1 413 48 48 ILE HB H 1.848 0.000 1 414 48 48 ILE HG12 H 1.475 0.000 1 415 48 48 ILE HG13 H 1.189 0.000 1 416 48 48 ILE HG2 H 0.891 0.000 1 417 48 48 ILE HD1 H 0.841 0.000 1 418 48 48 ILE CA C 58.541 0.000 1 419 48 48 ILE CB C 36.098 0.000 1 420 48 48 ILE N N 122.060 0.000 1 421 49 49 ARG H H 8.453 0.000 1 422 49 49 ARG HA H 4.377 0.000 1 423 49 49 ARG HB2 H 1.786 0.000 1 424 49 49 ARG HB3 H 1.883 0.000 1 425 49 49 ARG HG2 H 1.607 0.000 1 426 49 49 ARG HG3 H 1.657 0.000 1 427 49 49 ARG HD2 H 3.203 0.000 1 428 49 49 ARG HD3 H 3.203 0.000 1 429 49 49 ARG HE H 7.353 0.000 1 430 49 49 ARG CA C 53.615 0.000 1 431 49 49 ARG CB C 28.310 0.000 1 432 49 49 ARG N N 125.428 0.000 1 433 50 50 SER H H 8.396 0.000 1 434 50 50 SER HA H 4.443 0.000 1 435 50 50 SER HB2 H 3.855 0.000 1 436 50 50 SER HB3 H 3.801 0.000 1 437 50 50 SER CA C 55.656 0.000 1 438 50 50 SER CB C 61.162 0.000 1 439 50 50 SER N N 117.471 0.000 1 440 51 51 ASP H H 8.471 0.000 1 441 51 51 ASP HA H 4.657 0.000 1 442 51 51 ASP HB2 H 2.702 0.000 1 443 51 51 ASP HB3 H 2.841 0.000 1 444 51 51 ASP CA C 51.430 0.000 1 445 51 51 ASP CB C 38.042 0.000 1 446 51 51 ASP N N 122.489 0.000 1 447 52 52 HIS H H 8.473 0.000 1 448 52 52 HIS HA H 4.392 0.000 1 449 52 52 HIS HB2 H 3.245 0.000 1 450 52 52 HIS HB3 H 3.179 0.000 1 451 52 52 HIS HD1 H 8.554 0.000 1 452 52 52 HIS HD2 H 7.308 0.000 1 453 52 52 HIS CA C 54.889 0.000 1 454 52 52 HIS CB C 25.867 0.000 1 455 52 52 HIS N N 120.414 0.000 1 456 53 53 ASP H H 8.098 0.000 1 457 53 53 ASP HA H 4.426 0.000 1 458 53 53 ASP HB2 H 2.428 0.000 1 459 53 53 ASP HB3 H 1.395 0.000 1 460 53 53 ASP CA C 52.558 0.000 1 461 53 53 ASP CB C 37.967 0.000 1 462 53 53 ASP N N 117.731 0.000 1 463 54 54 SER H H 7.428 0.000 1 464 54 54 SER HA H 4.479 0.000 1 465 54 54 SER HB2 H 3.973 0.000 1 466 54 54 SER HB3 H 4.391 0.000 1 467 54 54 SER CA C 54.481 0.000 1 468 54 54 SER CB C 60.020 0.000 1 469 54 54 SER N N 112.108 0.000 1 470 55 55 HIS H H 6.667 0.000 1 471 55 55 HIS HA H 4.215 0.000 1 472 55 55 HIS HB2 H 3.366 0.000 1 473 55 55 HIS HB3 H 3.038 0.000 1 474 55 55 HIS HD1 H 8.221 0.000 1 475 55 55 HIS HD2 H 7.352 0.000 1 476 55 55 HIS CA C 52.524 0.000 1 477 55 55 HIS CB C 26.565 0.000 1 478 55 55 HIS N N 120.282 0.000 1 479 56 56 SER H H 8.443 0.000 1 480 56 56 SER HA H 4.218 0.000 1 481 56 56 SER HB2 H 4.068 0.000 1 482 56 56 SER HB3 H 4.014 0.000 1 483 56 56 SER CA C 55.707 0.000 1 484 56 56 SER CB C 62.748 0.000 1 485 56 56 SER N N 114.888 0.000 1 486 57 57 CYS H H 7.856 0.000 1 487 57 57 CYS HA H 4.827 0.000 1 488 57 57 CYS HB2 H 3.583 0.000 1 489 57 57 CYS HB3 H 2.744 0.000 1 490 57 57 CYS CA C 52.906 0.000 1 491 57 57 CYS CB C 48.517 0.000 1 492 57 57 CYS N N 113.972 0.000 1 493 58 58 ALA H H 9.236 0.000 1 494 58 58 ALA HA H 3.838 0.000 1 495 58 58 ALA HB H 1.286 0.000 1 496 58 58 ALA CA C 49.730 0.000 1 497 58 58 ALA CB C 14.491 0.000 1 498 58 58 ALA N N 120.337 0.000 1 499 59 59 ASN H H 8.729 0.000 1 500 59 59 ASN HA H 4.216 0.000 1 501 59 59 ASN HB2 H 2.638 0.000 1 502 59 59 ASN HB3 H 3.027 0.000 1 503 59 59 ASN HD21 H 7.494 0.000 1 504 59 59 ASN HD22 H 6.896 0.000 1 505 59 59 ASN CA C 50.876 0.000 1 506 59 59 ASN CB C 34.174 0.000 1 507 59 59 ASN N N 118.374 0.000 1 508 60 60 ASN H H 8.364 0.000 1 509 60 60 ASN HA H 4.220 0.000 1 510 60 60 ASN HB2 H 3.198 0.000 1 511 60 60 ASN HB3 H 3.004 0.000 1 512 60 60 ASN HD21 H 7.582 0.000 1 513 60 60 ASN HD22 H 6.921 0.000 1 514 60 60 ASN CA C 51.708 0.000 1 515 60 60 ASN CB C 34.939 0.000 1 516 60 60 ASN N N 110.338 0.000 1 517 61 61 ARG H H 7.731 0.000 1 518 61 61 ARG HA H 4.625 0.000 1 519 61 61 ARG HB2 H 1.946 0.000 1 520 61 61 ARG HB3 H 2.118 0.000 1 521 61 61 ARG HG2 H 1.770 0.000 1 522 61 61 ARG HG3 H 1.859 0.000 1 523 61 61 ARG HD2 H 3.325 0.000 1 524 61 61 ARG HD3 H 3.195 0.000 1 525 61 61 ARG HE H 7.136 0.000 1 526 61 61 ARG CA C 53.683 0.000 1 527 61 61 ARG CB C 28.450 0.000 1 528 61 61 ARG N N 116.057 0.000 1 529 62 62 GLY H H 8.211 0.000 1 530 62 62 GLY HA2 H 4.809 0.000 1 531 62 62 GLY HA3 H 3.413 0.000 1 532 62 62 GLY CA C 42.078 0.000 1 533 62 62 GLY N N 106.112 0.000 1 534 63 63 TRP H H 9.030 0.000 1 535 63 63 TRP HA H 4.561 0.000 1 536 63 63 TRP HB2 H 2.767 0.000 1 537 63 63 TRP HB3 H 2.935 0.000 1 538 63 63 TRP HD1 H 6.930 0.000 1 539 63 63 TRP HE1 H 9.587 0.000 1 540 63 63 TRP HE3 H 7.383 0.000 1 541 63 63 TRP HZ2 H 7.577 0.000 1 542 63 63 TRP HZ3 H 7.287 0.000 1 543 63 63 TRP HH2 H 7.201 0.000 1 544 63 63 TRP CA C 54.372 0.000 1 545 63 63 TRP CB C 30.656 0.000 1 546 63 63 TRP N N 123.282 0.000 1 547 64 64 CYS H H 7.955 0.000 1 548 64 64 CYS HA H 5.621 0.000 1 549 64 64 CYS HB2 H 2.801 0.000 1 550 64 64 CYS HB3 H 3.058 0.000 1 551 64 64 CYS CA C 50.485 0.000 1 552 64 64 CYS CB C 34.704 0.000 1 553 64 64 CYS N N 126.307 0.000 1 554 65 65 ARG H H 9.375 0.000 1 555 65 65 ARG HA H 4.611 0.000 1 556 65 65 ARG HB2 H 1.395 0.000 1 557 65 65 ARG HB3 H 1.221 0.000 1 558 65 65 ARG HG2 H 1.720 0.000 1 559 65 65 ARG HG3 H 1.720 0.000 1 560 65 65 ARG HD2 H 2.428 0.000 1 561 65 65 ARG HD3 H 2.428 0.000 1 562 65 65 ARG HE H 8.732 0.000 1 563 65 65 ARG CA C 50.550 0.000 1 564 65 65 ARG CB C 30.800 0.000 1 565 65 65 ARG N N 122.366 0.000 1 566 66 66 PRO HA H 3.794 0.000 1 567 66 66 PRO HB2 H 2.063 0.000 1 568 66 66 PRO HB3 H 1.854 0.000 1 569 66 66 PRO HG2 H 1.596 0.000 1 570 66 66 PRO HG3 H 1.964 0.000 1 571 66 66 PRO HD2 H 2.454 0.000 1 572 66 66 PRO HD3 H 3.432 0.000 1 573 66 66 PRO CA C 62.302 0.000 1 574 66 66 PRO CB C 28.333 0.000 1 575 67 67 THR H H 6.393 0.000 1 576 67 67 THR HA H 4.032 0.000 1 577 67 67 THR HB H 3.792 0.000 1 578 67 67 THR HG2 H 1.157 0.000 1 579 67 67 THR CA C 58.048 0.000 1 580 67 67 THR CB C 68.929 0.000 1 581 67 67 THR N N 107.125 0.000 1 582 68 68 CYS H H 8.630 0.000 1 583 68 68 CYS HA H 4.656 0.000 1 584 68 68 CYS HB2 H 2.480 0.000 1 585 68 68 CYS HB3 H 3.175 0.000 1 586 68 68 CYS CA C 50.752 0.000 1 587 68 68 CYS CB C 31.566 0.000 1 588 68 68 CYS N N 122.062 0.000 1 589 69 69 PHE H H 8.681 0.000 1 590 69 69 PHE HA H 4.900 0.000 1 591 69 69 PHE HB2 H 3.488 0.000 1 592 69 69 PHE HB3 H 2.564 0.000 1 593 69 69 PHE HD1 H 7.093 0.000 1 594 69 69 PHE HD2 H 7.093 0.000 1 595 69 69 PHE HE1 H 7.243 0.000 1 596 69 69 PHE HE2 H 7.243 0.000 1 597 69 69 PHE HZ H 7.179 0.000 1 598 69 69 PHE CA C 52.087 0.000 1 599 69 69 PHE CB C 35.972 0.000 1 600 69 69 PHE N N 121.237 0.000 1 601 70 70 SER H H 8.665 0.000 1 602 70 70 SER HA H 4.184 0.000 1 603 70 70 SER HB2 H 3.802 0.000 1 604 70 70 SER HB3 H 3.802 0.000 1 605 70 70 SER CA C 58.572 0.000 1 606 70 70 SER CB C 60.389 0.000 1 607 70 70 SER N N 114.525 0.000 1 608 71 71 HIS H H 8.372 0.000 1 609 71 71 HIS HA H 4.823 0.000 1 610 71 71 HIS HB2 H 3.420 0.000 1 611 71 71 HIS HB3 H 3.490 0.000 1 612 71 71 HIS HD2 H 7.260 0.000 1 613 71 71 HIS HE1 H 8.469 0.000 1 614 71 71 HIS CA C 52.906 0.000 1 615 71 71 HIS CB C 24.666 0.000 1 616 71 71 HIS N N 125.202 0.000 1 617 72 72 GLU H H 7.668 0.000 1 618 72 72 GLU HA H 5.208 0.000 1 619 72 72 GLU HB2 H 1.586 0.000 1 620 72 72 GLU HB3 H 2.242 0.000 1 621 72 72 GLU HG2 H 1.839 0.000 1 622 72 72 GLU HG3 H 2.090 0.000 1 623 72 72 GLU CA C 52.049 0.000 1 624 72 72 GLU CB C 31.389 0.000 1 625 72 72 GLU N N 118.579 0.000 1 626 73 73 TYR H H 9.159 0.000 1 627 73 73 TYR HA H 5.027 0.000 1 628 73 73 TYR HB2 H 3.093 0.000 1 629 73 73 TYR HB3 H 2.854 0.000 1 630 73 73 TYR HD1 H 6.822 0.000 1 631 73 73 TYR HD2 H 6.822 0.000 1 632 73 73 TYR HE1 H 6.584 0.000 1 633 73 73 TYR HE2 H 6.584 0.000 1 634 73 73 TYR CA C 52.463 0.000 1 635 73 73 TYR CB C 38.763 0.000 1 636 73 73 TYR N N 117.895 0.000 1 637 74 74 THR H H 8.420 0.000 1 638 74 74 THR HA H 4.203 0.000 1 639 74 74 THR HB H 3.522 0.000 1 640 74 74 THR HG2 H -0.182 0.000 1 641 74 74 THR CA C 60.082 0.000 1 642 74 74 THR CB C 66.548 0.000 1 643 74 74 THR N N 116.775 0.000 1 644 75 75 ASP H H 9.025 0.000 1 645 75 75 ASP HA H 4.795 0.000 1 646 75 75 ASP HB2 H 2.015 0.000 1 647 75 75 ASP HB3 H 2.484 0.000 1 648 75 75 ASP CB C 37.757 0.000 1 649 75 75 ASP N N 128.814 0.000 1 650 76 76 TRP H H 7.467 0.000 1 651 76 76 TRP HA H 4.126 0.000 1 652 76 76 TRP HB2 H 3.328 0.000 1 653 76 76 TRP HB3 H 2.895 0.000 1 654 76 76 TRP HD1 H 7.384 0.000 1 655 76 76 TRP HE1 H 10.206 0.000 1 656 76 76 TRP HE3 H 7.538 0.000 1 657 76 76 TRP HZ2 H 7.508 0.000 1 658 76 76 TRP HZ3 H 7.094 0.000 1 659 76 76 TRP HH2 H 7.185 0.000 1 660 76 76 TRP CA C 56.737 0.000 1 661 76 76 TRP CB C 26.734 0.000 1 662 76 76 TRP N N 123.122 0.000 1 663 77 77 PHE H H 8.220 0.000 1 664 77 77 PHE HA H 4.432 0.000 1 665 77 77 PHE HB2 H 3.161 0.000 1 666 77 77 PHE HB3 H 3.163 0.000 1 667 77 77 PHE HD1 H 7.348 0.000 1 668 77 77 PHE HD2 H 7.348 0.000 1 669 77 77 PHE HE1 H 7.429 0.000 1 670 77 77 PHE HE2 H 7.429 0.000 1 671 77 77 PHE HZ H 7.429 0.000 1 672 77 77 PHE CA C 57.273 0.000 1 673 77 77 PHE CB C 36.393 0.000 1 674 77 77 PHE N N 117.785 0.000 1 675 78 78 ASN H H 7.625 0.000 1 676 78 78 ASN HA H 5.090 0.000 1 677 78 78 ASN HB2 H 2.275 0.000 1 678 78 78 ASN HB3 H 3.185 0.000 1 679 78 78 ASN HD21 H 9.199 0.000 1 680 78 78 ASN HD22 H 7.094 0.000 1 681 78 78 ASN CA C 50.747 0.000 1 682 78 78 ASN CB C 38.442 0.000 1 683 78 78 ASN N N 115.848 0.000 1 684 78 78 ASN ND2 N 119.166 0.000 1 685 79 79 ASN H H 7.468 0.000 1 686 79 79 ASN HA H 4.284 0.000 1 687 79 79 ASN HB2 H 2.894 0.000 1 688 79 79 ASN HB3 H 2.958 0.000 1 689 79 79 ASN HD21 H 5.628 0.000 1 690 79 79 ASN HD22 H 7.798 0.000 1 691 79 79 ASN CB C 36.589 0.000 1 692 79 79 ASN N N 116.996 0.000 1 693 80 80 ASP H H 8.556 0.000 1 694 80 80 ASP HA H 4.372 0.000 1 695 80 80 ASP HB2 H 2.804 0.000 1 696 80 80 ASP HB3 H 2.804 0.000 1 697 80 80 ASP CA C 54.267 0.000 1 698 80 80 ASP CB C 36.368 0.000 1 699 80 80 ASP N N 119.032 0.000 1 700 81 81 VAL H H 7.317 0.000 1 701 81 81 VAL HA H 4.343 0.000 1 702 81 81 VAL HB H 2.427 0.000 1 703 81 81 VAL HG1 H 1.016 0.000 1 704 81 81 VAL HG2 H 1.068 0.000 1 705 81 81 VAL CA C 59.719 0.000 1 706 81 81 VAL CB C 29.237 0.000 1 707 81 81 VAL N N 112.537 0.000 1 708 82 82 CYS H H 7.877 0.000 1 709 82 82 CYS HA H 4.740 0.000 1 710 82 82 CYS HB2 H 2.826 0.000 1 711 82 82 CYS HB3 H 2.598 0.000 1 712 82 82 CYS N N 116.964 0.000 1 713 83 83 GLY H H 7.913 0.000 1 714 83 83 GLY HA2 H 3.955 0.000 1 715 83 83 GLY HA3 H 3.625 0.000 1 716 83 83 GLY CA C 45.143 0.000 1 717 83 83 GLY N N 110.678 0.000 1 718 84 84 SER H H 8.719 0.000 1 719 84 84 SER HA H 4.478 0.000 1 720 84 84 SER HB2 H 3.912 0.000 1 721 84 84 SER HB3 H 3.912 0.000 1 722 84 84 SER CA C 57.049 0.000 1 723 84 84 SER CB C 61.233 0.000 1 724 84 84 SER N N 124.563 0.000 1 725 85 85 TYR H H 7.881 0.000 1 726 85 85 TYR HA H 4.738 0.000 1 727 85 85 TYR HB2 H 2.935 0.000 1 728 85 85 TYR HB3 H 3.229 0.000 1 729 85 85 TYR HD1 H 6.617 0.000 1 730 85 85 TYR HD2 H 6.617 0.000 1 731 85 85 TYR HE1 H 6.735 0.000 1 732 85 85 TYR HE2 H 6.735 0.000 1 733 85 85 TYR CB C 34.918 0.000 1 734 85 85 TYR N N 123.729 0.000 1 735 86 86 ARG H H 8.524 0.000 1 736 86 86 ARG HA H 4.505 0.000 1 737 86 86 ARG HB2 H 1.382 0.000 1 738 86 86 ARG HB3 H 1.382 0.000 1 739 86 86 ARG HG2 H 1.383 0.000 1 740 86 86 ARG HG3 H 1.465 0.000 1 741 86 86 ARG HD2 H 2.908 0.000 1 742 86 86 ARG HD3 H 2.908 0.000 1 743 86 86 ARG HE H 7.007 0.000 1 744 86 86 ARG CA C 50.884 0.000 1 745 86 86 ARG CB C 30.200 0.000 1 746 86 86 ARG N N 116.325 0.000 1 747 87 87 CYS H H 8.742 0.000 1 748 87 87 CYS HA H 4.623 0.000 1 749 87 87 CYS HB2 H 2.933 0.000 1 750 87 87 CYS HB3 H 2.817 0.000 1 751 87 87 CYS CA C 51.791 0.000 1 752 87 87 CYS CB C 35.930 0.000 1 753 87 87 CYS N N 118.184 0.000 1 754 88 88 CYS H H 8.529 0.000 1 755 88 88 CYS HA H 5.055 0.000 1 756 88 88 CYS HB2 H 2.739 0.000 1 757 88 88 CYS HB3 H 2.807 0.000 1 758 88 88 CYS CA C 51.224 0.000 1 759 88 88 CYS CB C 38.110 0.000 1 760 88 88 CYS N N 129.768 0.000 1 761 89 89 ARG H H 8.883 0.000 1 762 89 89 ARG HA H 4.926 0.000 1 763 89 89 ARG HB2 H 1.747 0.000 1 764 89 89 ARG HB3 H 0.529 0.000 1 765 89 89 ARG HG2 H 1.382 0.000 1 766 89 89 ARG HG3 H 1.382 0.000 1 767 89 89 ARG HD2 H 2.881 0.000 1 768 89 89 ARG HD3 H 2.881 0.000 1 769 89 89 ARG HE H 7.160 0.000 1 770 89 89 ARG CA C 49.969 0.000 1 771 89 89 ARG CB C 29.998 0.000 1 772 89 89 ARG N N 125.121 0.000 1 773 90 90 PRO HA H 4.657 0.000 1 774 90 90 PRO HB2 H 2.474 0.000 1 775 90 90 PRO HB3 H 2.096 0.000 1 776 90 90 PRO HG2 H 2.260 0.000 1 777 90 90 PRO HG3 H 2.175 0.000 1 778 90 90 PRO HD2 H 4.118 0.000 1 779 90 90 PRO HD3 H 3.830 0.000 1 780 90 90 PRO CA C 60.738 0.000 1 781 90 90 PRO CB C 29.945 0.000 1 782 91 91 GLY H H 8.623 0.000 1 783 91 91 GLY HA2 H 4.040 0.000 1 784 91 91 GLY HA3 H 4.211 0.000 1 785 91 91 GLY CA C 42.500 0.000 1 786 91 91 GLY N N 109.907 0.000 1 787 92 92 ARG H H 8.279 0.000 1 788 92 92 ARG HA H 4.365 0.000 1 789 92 92 ARG HB2 H 1.687 0.000 1 790 92 92 ARG HB3 H 1.788 0.000 1 791 92 92 ARG HG2 H 1.610 0.000 1 792 92 92 ARG HG3 H 1.610 0.000 1 793 92 92 ARG HD2 H 3.171 0.000 1 794 92 92 ARG HD3 H 3.171 0.000 1 795 92 92 ARG HE H 7.136 0.000 1 796 92 92 ARG CA C 53.047 0.000 1 797 92 92 ARG CB C 28.957 0.000 1 798 92 92 ARG N N 120.305 0.000 1 799 93 93 AAR H H 8.343 0.000 1 800 93 93 AAR N N 123.462 0.000 1 801 93 93 AAR CA C 53.473 0.000 1 802 93 93 AAR CB C 28.120 0.000 1 803 93 93 AAR HA H 3.965 0.000 1 804 93 93 AAR HB2 H 1.561 0.000 1 805 93 93 AAR HB3 H 1.707 0.000 1 806 93 93 AAR HD2 H 3.157 0.000 1 807 93 93 AAR HD3 H 3.157 0.000 1 808 93 93 AAR HE H 7.196 0.000 1 809 93 93 AAR HG2 H 1.512 0.000 1 810 93 93 AAR HG3 H 1.512 0.000 1 stop_ save_