data_25437 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Endo T5-ZN+2 ; _BMRB_accession_number 25437 _BMRB_flat_file_name bmr25437.str _Entry_type original _Submission_date 2015-01-19 _Accession_date 2015-01-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'bacteriophage T5 l-alanoyl-d-glutamate peptidase' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Prokhorov Dmitry A. . 2 Mikoulinskaia Galina V. . 3 Molochkov Nikolai V. . 4 Kutyshenko Victor P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 792 "13C chemical shifts" 475 "15N chemical shifts" 135 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-30 update BMRB 'update entry citation' 2015-02-09 original author 'original release' stop_ _Original_release_date 2016-08-30 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and dynamics of the retro-form of the bacteriophage T5 endolysin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27376687 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kutyshenko Victor P. . 2 Mikoulinskaia Galina V. . 3 Molochkov Nikolai V. . 4 Prokhorov Dmitry A. . 5 Taran Sergei A. . 6 Uversky Vladimir N. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume 1864 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1281 _Page_last 1291 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Endo T5-ZN+2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label l-alanoyl-d-glutamate_peptidase $l-alanoyl-d-glutamate_peptidase 'ZINC ION' $entity_ZN 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_l-alanoyl-d-glutamate_peptidase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common l-alanoyl-d-glutamate_peptidase _Molecular_mass 15286.351 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 137 _Mol_residue_sequence ; MSFKFGKNSEKQLATVKPEL QKVARRALELSPYDFTIVQG IRTVAQSAQNIANGTSFLKD PSKSKHITGDAIDFAPYING KIDWNDLEAFWAVKKAFEQA GKELGIKLRFGADWNASGDY HDEIKRGTYDGGHVELV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 PHE 4 4 LYS 5 5 PHE 6 6 GLY 7 7 LYS 8 8 ASN 9 9 SER 10 10 GLU 11 11 LYS 12 12 GLN 13 13 LEU 14 14 ALA 15 15 THR 16 16 VAL 17 17 LYS 18 18 PRO 19 19 GLU 20 20 LEU 21 21 GLN 22 22 LYS 23 23 VAL 24 24 ALA 25 25 ARG 26 26 ARG 27 27 ALA 28 28 LEU 29 29 GLU 30 30 LEU 31 31 SER 32 32 PRO 33 33 TYR 34 34 ASP 35 35 PHE 36 36 THR 37 37 ILE 38 38 VAL 39 39 GLN 40 40 GLY 41 41 ILE 42 42 ARG 43 43 THR 44 44 VAL 45 45 ALA 46 46 GLN 47 47 SER 48 48 ALA 49 49 GLN 50 50 ASN 51 51 ILE 52 52 ALA 53 53 ASN 54 54 GLY 55 55 THR 56 56 SER 57 57 PHE 58 58 LEU 59 59 LYS 60 60 ASP 61 61 PRO 62 62 SER 63 63 LYS 64 64 SER 65 65 LYS 66 66 HIS 67 67 ILE 68 68 THR 69 69 GLY 70 70 ASP 71 71 ALA 72 72 ILE 73 73 ASP 74 74 PHE 75 75 ALA 76 76 PRO 77 77 TYR 78 78 ILE 79 79 ASN 80 80 GLY 81 81 LYS 82 82 ILE 83 83 ASP 84 84 TRP 85 85 ASN 86 86 ASP 87 87 LEU 88 88 GLU 89 89 ALA 90 90 PHE 91 91 TRP 92 92 ALA 93 93 VAL 94 94 LYS 95 95 LYS 96 96 ALA 97 97 PHE 98 98 GLU 99 99 GLN 100 100 ALA 101 101 GLY 102 102 LYS 103 103 GLU 104 104 LEU 105 105 GLY 106 106 ILE 107 107 LYS 108 108 LEU 109 109 ARG 110 110 PHE 111 111 GLY 112 112 ALA 113 113 ASP 114 114 TRP 115 115 ASN 116 116 ALA 117 117 SER 118 118 GLY 119 119 ASP 120 120 TYR 121 121 HIS 122 122 ASP 123 123 GLU 124 124 ILE 125 125 LYS 126 126 ARG 127 127 GLY 128 128 THR 129 129 TYR 130 130 ASP 131 131 GLY 132 132 GLY 133 133 HIS 134 134 VAL 135 135 GLU 136 136 LEU 137 137 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $l-alanoyl-d-glutamate_peptidase 'Bacteriophage T5' 10726 Viruses . T5likevirus 'Enterobacteria phage T5' lys 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 $l-alanoyl-d-glutamate_peptidase 'recombinant technology' . Escherichia coli . pET3a 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 $l-alanoyl-d-glutamate_peptidase 0.8 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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' 0.05 . M pH 4.1 . pH pressure 1 . atm temperature 298 . 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_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D HNCO' 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 l-alanoyl-d-glutamate_peptidase _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 3 3 PHE H H 8.534 0.020 . 2 3 3 PHE HA H 4.792 0.020 . 3 3 3 PHE HB2 H 2.355 0.020 . 4 3 3 PHE HB3 H 2.456 0.020 . 5 3 3 PHE HD1 H 7.230 0.020 . 6 3 3 PHE HD2 H 7.230 0.020 . 7 3 3 PHE HE1 H 7.151 0.020 . 8 3 3 PHE HE2 H 7.151 0.020 . 9 3 3 PHE HZ H 7.328 0.020 . 10 3 3 PHE CA C 56.407 0.400 . 11 3 3 PHE CB C 40.111 0.400 . 12 3 3 PHE CD1 C 131.468 0.400 . 13 3 3 PHE CD2 C 131.469 0.400 . 14 3 3 PHE CE1 C 131.940 0.400 . 15 3 3 PHE CE2 C 131.940 0.400 . 16 3 3 PHE CZ C 129.629 0.400 . 17 3 3 PHE N N 121.785 0.400 . 18 4 4 LYS H H 8.367 0.020 . 19 4 4 LYS HA H 4.452 0.020 . 20 4 4 LYS HB2 H 1.681 0.020 . 21 4 4 LYS HB3 H 1.597 0.020 . 22 4 4 LYS HG2 H 1.336 0.020 . 23 4 4 LYS HG3 H 1.336 0.020 . 24 4 4 LYS HD2 H 1.637 0.020 . 25 4 4 LYS HD3 H 1.637 0.020 . 26 4 4 LYS HE2 H 2.959 0.020 . 27 4 4 LYS HE3 H 2.959 0.020 . 28 4 4 LYS CA C 54.774 0.400 . 29 4 4 LYS CB C 35.710 0.400 . 30 4 4 LYS CG C 24.416 0.400 . 31 4 4 LYS CD C 28.950 0.400 . 32 4 4 LYS CE C 42.116 0.400 . 33 4 4 LYS N N 119.409 0.400 . 34 5 5 PHE H H 8.603 0.020 . 35 5 5 PHE HA H 4.873 0.020 . 36 5 5 PHE HB2 H 3.007 0.020 . 37 5 5 PHE HB3 H 3.143 0.020 . 38 5 5 PHE HD1 H 7.292 0.020 . 39 5 5 PHE HD2 H 7.292 0.020 . 40 5 5 PHE HE1 H 7.007 0.020 . 41 5 5 PHE HE2 H 7.007 0.020 . 42 5 5 PHE HZ H 6.834 0.020 . 43 5 5 PHE CA C 58.636 0.400 . 44 5 5 PHE CB C 39.217 0.400 . 45 5 5 PHE CD1 C 131.668 0.400 . 46 5 5 PHE CD2 C 131.668 0.400 . 47 5 5 PHE CE1 C 129.252 0.400 . 48 5 5 PHE CE2 C 129.252 0.400 . 49 5 5 PHE CZ C 131.315 0.400 . 50 5 5 PHE N N 124.495 0.400 . 51 6 6 GLY H H 8.559 0.020 . 52 6 6 GLY HA2 H 3.923 0.020 . 53 6 6 GLY HA3 H 4.364 0.020 . 54 6 6 GLY CA C 43.819 0.400 . 55 6 6 GLY N N 108.622 0.400 . 56 7 7 LYS H H 8.692 0.020 . 57 7 7 LYS HA H 3.958 0.020 . 58 7 7 LYS HB2 H 1.850 0.020 . 59 7 7 LYS HB3 H 1.902 0.020 . 60 7 7 LYS HG2 H 1.478 0.020 . 61 7 7 LYS HG3 H 1.478 0.020 . 62 7 7 LYS HD2 H 1.729 0.020 . 63 7 7 LYS HD3 H 1.729 0.020 . 64 7 7 LYS HE2 H 2.953 0.020 . 65 7 7 LYS HE3 H 2.953 0.020 . 66 7 7 LYS CA C 60.087 0.400 . 67 7 7 LYS CB C 32.399 0.400 . 68 7 7 LYS CG C 24.916 0.400 . 69 7 7 LYS CD C 28.780 0.400 . 70 7 7 LYS CE C 41.943 0.400 . 71 7 7 LYS N N 119.341 0.400 . 72 8 8 ASN H H 9.185 0.020 . 73 8 8 ASN HA H 4.551 0.020 . 74 8 8 ASN HB2 H 2.925 0.020 . 75 8 8 ASN HB3 H 2.925 0.020 . 76 8 8 ASN HD21 H 7.109 0.020 . 77 8 8 ASN HD22 H 7.867 0.020 . 78 8 8 ASN CA C 56.776 0.400 . 79 8 8 ASN CB C 36.961 0.400 . 80 8 8 ASN N N 118.555 0.400 . 81 8 8 ASN ND2 N 113.931 0.400 . 82 9 9 SER H H 8.076 0.020 . 83 9 9 SER HA H 4.283 0.020 . 84 9 9 SER HB2 H 4.007 0.020 . 85 9 9 SER HB3 H 4.007 0.020 . 86 9 9 SER CA C 62.790 0.400 . 87 9 9 SER CB C 62.790 0.400 . 88 9 9 SER N N 118.632 0.400 . 89 10 10 GLU H H 8.351 0.020 . 90 10 10 GLU HA H 3.977 0.020 . 91 10 10 GLU HB2 H 2.292 0.020 . 92 10 10 GLU HB3 H 2.292 0.020 . 93 10 10 GLU HG2 H 2.495 0.020 . 94 10 10 GLU HG3 H 2.495 0.020 . 95 10 10 GLU CA C 59.409 0.400 . 96 10 10 GLU CB C 28.556 0.400 . 97 10 10 GLU CG C 35.919 0.400 . 98 10 10 GLU N N 120.882 0.400 . 99 11 11 LYS H H 7.937 0.020 . 100 11 11 LYS HA H 4.056 0.020 . 101 11 11 LYS HB2 H 2.012 0.020 . 102 11 11 LYS HB3 H 2.012 0.020 . 103 11 11 LYS HG2 H 1.605 0.020 . 104 11 11 LYS HG3 H 1.475 0.020 . 105 11 11 LYS HD2 H 1.724 0.020 . 106 11 11 LYS HD3 H 1.724 0.020 . 107 11 11 LYS HE2 H 3.019 0.020 . 108 11 11 LYS HE3 H 3.019 0.020 . 109 11 11 LYS CA C 59.477 0.400 . 110 11 11 LYS CB C 32.032 0.400 . 111 11 11 LYS CG C 24.759 0.400 . 112 11 11 LYS CD C 29.139 0.400 . 113 11 11 LYS CE C 42.013 0.400 . 114 11 11 LYS N N 120.030 0.400 . 115 12 12 GLN H H 7.562 0.020 . 116 12 12 GLN HA H 4.147 0.020 . 117 12 12 GLN HB2 H 1.989 0.020 . 118 12 12 GLN HB3 H 2.072 0.020 . 119 12 12 GLN HG2 H 2.279 0.020 . 120 12 12 GLN HG3 H 2.279 0.020 . 121 12 12 GLN CA C 57.373 0.400 . 122 12 12 GLN CB C 28.511 0.400 . 123 12 12 GLN CG C 32.407 0.400 . 124 12 12 GLN N N 114.749 0.400 . 125 13 13 LEU H H 8.725 0.020 . 126 13 13 LEU HA H 3.880 0.020 . 127 13 13 LEU HB2 H 1.579 0.020 . 128 13 13 LEU HB3 H 1.396 0.020 . 129 13 13 LEU HG H 1.461 0.020 . 130 13 13 LEU HD1 H 0.392 0.020 . 131 13 13 LEU HD2 H 0.649 0.020 . 132 13 13 LEU CA C 57.080 0.400 . 133 13 13 LEU CB C 42.413 0.400 . 134 13 13 LEU CG C 26.670 0.400 . 135 13 13 LEU CD1 C 24.329 0.400 . 136 13 13 LEU CD2 C 24.052 0.400 . 137 13 13 LEU N N 121.751 0.400 . 138 14 14 ALA H H 7.574 0.020 . 139 14 14 ALA HA H 4.070 0.020 . 140 14 14 ALA HB H 1.517 0.020 . 141 14 14 ALA CA C 53.706 0.400 . 142 14 14 ALA CB C 18.020 0.400 . 143 14 14 ALA N N 116.323 0.400 . 144 15 15 THR H H 7.326 0.020 . 145 15 15 THR HA H 4.431 0.020 . 146 15 15 THR HB H 4.498 0.020 . 147 15 15 THR HG2 H 1.432 0.020 . 148 15 15 THR CA C 62.381 0.400 . 149 15 15 THR CB C 70.327 0.400 . 150 15 15 THR CG2 C 21.292 0.400 . 151 15 15 THR N N 104.034 0.400 . 152 16 16 VAL H H 7.164 0.020 . 153 16 16 VAL HA H 4.922 0.020 . 154 16 16 VAL HB H 2.484 0.020 . 155 16 16 VAL HG1 H 0.946 0.020 . 156 16 16 VAL HG2 H 1.032 0.020 . 157 16 16 VAL CA C 59.661 0.400 . 158 16 16 VAL CB C 32.989 0.400 . 159 16 16 VAL CG1 C 21.613 0.400 . 160 16 16 VAL CG2 C 17.515 0.400 . 161 16 16 VAL N N 112.438 0.400 . 162 17 17 LYS H H 8.907 0.020 . 163 17 17 LYS HA H 4.230 0.020 . 164 17 17 LYS HB2 H 1.782 0.020 . 165 17 17 LYS HB3 H 1.656 0.020 . 166 17 17 LYS HG2 H 1.423 0.020 . 167 17 17 LYS HG3 H 1.423 0.020 . 168 17 17 LYS HD2 H 1.623 0.020 . 169 17 17 LYS HD3 H 1.623 0.020 . 170 17 17 LYS HE2 H 2.945 0.020 . 171 17 17 LYS HE3 H 2.945 0.020 . 172 17 17 LYS CA C 55.486 0.400 . 173 17 17 LYS CB C 32.079 0.400 . 174 17 17 LYS CG C 24.910 0.400 . 175 17 17 LYS CD C 28.780 0.400 . 176 17 17 LYS CE C 41.962 0.400 . 177 17 17 LYS N N 120.729 0.400 . 178 18 18 PRO HA H 4.130 0.020 . 179 18 18 PRO HB2 H 2.011 0.020 . 180 18 18 PRO HB3 H 2.428 0.020 . 181 18 18 PRO HG2 H 2.121 0.020 . 182 18 18 PRO HG3 H 2.264 0.020 . 183 18 18 PRO HD2 H 4.013 0.020 . 184 18 18 PRO HD3 H 4.013 0.020 . 185 18 18 PRO CA C 65.813 0.400 . 186 18 18 PRO CB C 31.864 0.400 . 187 18 18 PRO CG C 27.450 0.400 . 188 18 18 PRO CD C 50.801 0.400 . 189 19 19 GLU H H 9.714 0.020 . 190 19 19 GLU HA H 4.011 0.020 . 191 19 19 GLU HB2 H 2.002 0.020 . 192 19 19 GLU HB3 H 2.002 0.020 . 193 19 19 GLU HG2 H 2.437 0.020 . 194 19 19 GLU HG3 H 2.576 0.020 . 195 19 19 GLU CA C 61.031 0.400 . 196 19 19 GLU CB C 29.117 0.400 . 197 19 19 GLU CG C 36.648 0.400 . 198 19 19 GLU N N 117.608 0.400 . 199 20 20 LEU H H 7.188 0.020 . 200 20 20 LEU HA H 4.258 0.020 . 201 20 20 LEU HB2 H 1.928 0.020 . 202 20 20 LEU HB3 H 1.418 0.020 . 203 20 20 LEU HG H 1.456 0.020 . 204 20 20 LEU HD1 H 0.686 0.020 . 205 20 20 LEU HD2 H 0.784 0.020 . 206 20 20 LEU CA C 56.261 0.400 . 207 20 20 LEU CB C 41.894 0.400 . 208 20 20 LEU CG C 26.723 0.400 . 209 20 20 LEU CD1 C 25.550 0.400 . 210 20 20 LEU CD2 C 22.090 0.400 . 211 20 20 LEU N N 117.938 0.400 . 212 21 21 GLN H H 7.805 0.020 . 213 21 21 GLN HA H 3.831 0.020 . 214 21 21 GLN HB2 H 2.178 0.020 . 215 21 21 GLN HB3 H 2.178 0.020 . 216 21 21 GLN HG2 H 2.158 0.020 . 217 21 21 GLN HG3 H 2.490 0.020 . 218 21 21 GLN CA C 60.100 0.400 . 219 21 21 GLN CB C 27.745 0.400 . 220 21 21 GLN CG C 34.536 0.400 . 221 21 21 GLN N N 118.367 0.400 . 222 22 22 LYS H H 8.143 0.020 . 223 22 22 LYS HA H 3.962 0.020 . 224 22 22 LYS HB2 H 1.852 0.020 . 225 22 22 LYS HB3 H 1.898 0.020 . 226 22 22 LYS HG2 H 1.596 0.020 . 227 22 22 LYS HG3 H 1.482 0.020 . 228 22 22 LYS HD2 H 1.731 0.020 . 229 22 22 LYS HD3 H 1.731 0.020 . 230 22 22 LYS HE2 H 3.023 0.020 . 231 22 22 LYS HE3 H 3.023 0.020 . 232 22 22 LYS CA C 59.816 0.400 . 233 22 22 LYS CB C 32.520 0.400 . 234 22 22 LYS CG C 24.959 0.400 . 235 22 22 LYS CD C 29.236 0.400 . 236 22 22 LYS CE C 42.106 0.400 . 237 22 22 LYS N N 116.715 0.400 . 238 23 23 VAL H H 7.715 0.020 . 239 23 23 VAL HA H 3.591 0.020 . 240 23 23 VAL HB H 2.282 0.020 . 241 23 23 VAL HG1 H 1.179 0.020 . 242 23 23 VAL HG2 H 1.179 0.020 . 243 23 23 VAL CA C 66.313 0.400 . 244 23 23 VAL CB C 31.529 0.400 . 245 23 23 VAL CG1 C 23.871 0.400 . 246 23 23 VAL CG2 C 22.293 0.400 . 247 23 23 VAL N N 118.397 0.400 . 248 24 24 ALA H H 8.307 0.020 . 249 24 24 ALA HA H 4.024 0.020 . 250 24 24 ALA HB H 1.655 0.020 . 251 24 24 ALA CA C 55.444 0.400 . 252 24 24 ALA CB C 18.086 0.400 . 253 24 24 ALA N N 121.929 0.400 . 254 25 25 ARG H H 8.224 0.020 . 255 25 25 ARG HA H 4.114 0.020 . 256 25 25 ARG HB2 H 1.877 0.020 . 257 25 25 ARG HB3 H 1.877 0.020 . 258 25 25 ARG HG2 H 1.439 0.020 . 259 25 25 ARG HG3 H 1.439 0.020 . 260 25 25 ARG HD2 H 3.115 0.020 . 261 25 25 ARG HD3 H 3.115 0.020 . 262 25 25 ARG HE H 7.589 0.020 . 263 25 25 ARG CA C 60.717 0.400 . 264 25 25 ARG CB C 29.257 0.400 . 265 25 25 ARG CG C 27.068 0.400 . 266 25 25 ARG CD C 42.836 0.400 . 267 25 25 ARG N N 114.491 0.400 . 268 25 25 ARG NE N 84.338 0.400 . 269 26 26 ARG H H 7.703 0.020 . 270 26 26 ARG HA H 4.223 0.020 . 271 26 26 ARG HB2 H 1.620 0.020 . 272 26 26 ARG HB3 H 1.710 0.020 . 273 26 26 ARG HG2 H 1.391 0.020 . 274 26 26 ARG HG3 H 1.391 0.020 . 275 26 26 ARG HD2 H 2.940 0.020 . 276 26 26 ARG HD3 H 2.940 0.020 . 277 26 26 ARG CA C 57.097 0.400 . 278 26 26 ARG CB C 28.888 0.400 . 279 26 26 ARG CG C 24.624 0.400 . 280 26 26 ARG CD C 41.968 0.400 . 281 26 26 ARG N N 119.944 0.400 . 282 27 27 ALA H H 8.754 0.020 . 283 27 27 ALA HA H 3.611 0.020 . 284 27 27 ALA HB H 0.489 0.020 . 285 27 27 ALA CA C 55.249 0.400 . 286 27 27 ALA CB C 15.829 0.400 . 287 27 27 ALA N N 122.041 0.400 . 288 28 28 LEU H H 7.657 0.020 . 289 28 28 LEU HA H 4.053 0.020 . 290 28 28 LEU HB2 H 1.440 0.020 . 291 28 28 LEU HB3 H 0.888 0.020 . 292 28 28 LEU HG H 1.268 0.020 . 293 28 28 LEU HD1 H -0.669 0.020 . 294 28 28 LEU HD2 H 0.132 0.020 . 295 28 28 LEU CA C 57.757 0.400 . 296 28 28 LEU CB C 40.351 0.400 . 297 28 28 LEU CG C 25.845 0.400 . 298 28 28 LEU CD1 C 23.115 0.400 . 299 28 28 LEU CD2 C 21.712 0.400 . 300 28 28 LEU N N 117.421 0.400 . 301 29 29 GLU H H 7.039 0.020 . 302 29 29 GLU HA H 4.023 0.020 . 303 29 29 GLU HB2 H 2.000 0.020 . 304 29 29 GLU HB3 H 2.000 0.020 . 305 29 29 GLU HG2 H 2.257 0.020 . 306 29 29 GLU HG3 H 2.642 0.020 . 307 29 29 GLU CA C 58.489 0.400 . 308 29 29 GLU CB C 29.540 0.400 . 309 29 29 GLU CG C 35.638 0.400 . 310 29 29 GLU N N 114.911 0.400 . 311 30 30 LEU H H 7.353 0.020 . 312 30 30 LEU HA H 4.281 0.020 . 313 30 30 LEU HB2 H 1.491 0.020 . 314 30 30 LEU HB3 H 1.770 0.020 . 315 30 30 LEU HG H 1.661 0.020 . 316 30 30 LEU HD1 H 0.835 0.020 . 317 30 30 LEU HD2 H 0.835 0.020 . 318 30 30 LEU CA C 55.266 0.400 . 319 30 30 LEU CB C 44.403 0.400 . 320 30 30 LEU CG C 25.883 0.400 . 321 30 30 LEU CD1 C 21.843 0.400 . 322 30 30 LEU CD2 C 21.645 0.400 . 323 30 30 LEU N N 117.166 0.400 . 324 31 31 SER H H 7.742 0.020 . 325 31 31 SER HA H 4.557 0.020 . 326 31 31 SER HB2 H 4.200 0.020 . 327 31 31 SER HB3 H 4.101 0.020 . 328 31 31 SER CA C 55.723 0.400 . 329 31 31 SER CB C 65.560 0.400 . 330 31 31 SER N N 116.260 0.400 . 331 32 32 PRO HA H 4.609 0.020 . 332 32 32 PRO HB2 H 2.183 0.020 . 333 32 32 PRO HB3 H 1.524 0.020 . 334 32 32 PRO HG2 H 2.139 0.020 . 335 32 32 PRO HG3 H 1.868 0.020 . 336 32 32 PRO HD2 H 3.803 0.020 . 337 32 32 PRO HD3 H 3.803 0.020 . 338 32 32 PRO CA C 63.483 0.400 . 339 32 32 PRO CB C 31.236 0.400 . 340 32 32 PRO CG C 26.723 0.400 . 341 32 32 PRO CD C 50.373 0.400 . 342 33 33 TYR H H 7.727 0.020 . 343 33 33 TYR HA H 4.710 0.020 . 344 33 33 TYR HB2 H 2.224 0.020 . 345 33 33 TYR HB3 H 2.224 0.020 . 346 33 33 TYR HD1 H 7.062 0.020 . 347 33 33 TYR HD2 H 7.062 0.020 . 348 33 33 TYR HE1 H 6.823 0.020 . 349 33 33 TYR HE2 H 6.823 0.020 . 350 33 33 TYR CA C 56.742 0.400 . 351 33 33 TYR CB C 41.506 0.400 . 352 33 33 TYR CD1 C 133.141 0.400 . 353 33 33 TYR CD2 C 133.141 0.400 . 354 33 33 TYR CE1 C 117.989 0.400 . 355 33 33 TYR CE2 C 117.989 0.400 . 356 33 33 TYR N N 114.714 0.400 . 357 34 34 ASP H H 8.630 0.020 . 358 34 34 ASP HA H 3.524 0.020 . 359 34 34 ASP HB2 H 1.439 0.020 . 360 34 34 ASP HB3 H 1.439 0.020 . 361 34 34 ASP CA C 52.353 0.400 . 362 34 34 ASP CB C 37.720 0.400 . 363 34 34 ASP N N 125.197 0.400 . 364 35 35 PHE H H 7.250 0.020 . 365 35 35 PHE HA H 5.131 0.020 . 366 35 35 PHE HB2 H 2.903 0.020 . 367 35 35 PHE HB3 H 2.830 0.020 . 368 35 35 PHE HD1 H 7.093 0.020 . 369 35 35 PHE HD2 H 7.093 0.020 . 370 35 35 PHE HE1 H 7.063 0.020 . 371 35 35 PHE HE2 H 7.063 0.020 . 372 35 35 PHE HZ H 7.099 0.020 . 373 35 35 PHE CA C 55.839 0.400 . 374 35 35 PHE CB C 40.751 0.400 . 375 35 35 PHE CD1 C 133.886 0.400 . 376 35 35 PHE CD2 C 133.886 0.400 . 377 35 35 PHE CE1 C 131.559 0.400 . 378 35 35 PHE CE2 C 131.559 0.400 . 379 35 35 PHE CZ C 130.010 0.400 . 380 35 35 PHE N N 115.803 0.400 . 381 36 36 THR H H 9.026 0.020 . 382 36 36 THR HA H 4.769 0.020 . 383 36 36 THR HB H 3.648 0.020 . 384 36 36 THR HG2 H 0.962 0.020 . 385 36 36 THR CA C 58.833 0.400 . 386 36 36 THR CB C 71.387 0.400 . 387 36 36 THR CG2 C 21.112 0.400 . 388 36 36 THR N N 113.338 0.400 . 389 37 37 ILE H H 8.476 0.020 . 390 37 37 ILE HA H 4.676 0.020 . 391 37 37 ILE HB H 2.163 0.020 . 392 37 37 ILE HG12 H 1.404 0.020 . 393 37 37 ILE HG13 H 0.958 0.020 . 394 37 37 ILE HG2 H 0.720 0.020 . 395 37 37 ILE HD1 H 0.938 0.020 . 396 37 37 ILE CA C 58.395 0.400 . 397 37 37 ILE CB C 34.649 0.400 . 398 37 37 ILE CG1 C 25.408 0.400 . 399 37 37 ILE CG2 C 17.085 0.400 . 400 37 37 ILE CD1 C 9.480 0.400 . 401 37 37 ILE N N 124.219 0.400 . 402 38 38 VAL H H 8.640 0.020 . 403 38 38 VAL HA H 3.981 0.020 . 404 38 38 VAL HB H 2.087 0.020 . 405 38 38 VAL HG1 H 0.952 0.020 . 406 38 38 VAL HG2 H 0.952 0.020 . 407 38 38 VAL CA C 63.144 0.400 . 408 38 38 VAL CB C 32.658 0.400 . 409 38 38 VAL CG1 C 21.742 0.400 . 410 38 38 VAL CG2 C 20.963 0.400 . 411 38 38 VAL N N 124.271 0.400 . 412 39 39 GLN H H 7.305 0.020 . 413 39 39 GLN HA H 4.378 0.020 . 414 39 39 GLN HB2 H 2.024 0.020 . 415 39 39 GLN HB3 H 2.102 0.020 . 416 39 39 GLN HG2 H 2.352 0.020 . 417 39 39 GLN HG3 H 2.369 0.020 . 418 39 39 GLN CA C 56.197 0.400 . 419 39 39 GLN CB C 33.463 0.400 . 420 39 39 GLN CG C 33.617 0.400 . 421 39 39 GLN N N 115.210 0.400 . 422 40 40 GLY H H 8.851 0.020 . 423 40 40 GLY HA2 H 4.793 0.020 . 424 40 40 GLY HA3 H 3.365 0.020 . 425 40 40 GLY CA C 45.347 0.400 . 426 40 40 GLY N N 116.022 0.400 . 427 41 41 ILE H H 8.776 0.020 . 428 41 41 ILE HA H 4.715 0.020 . 429 41 41 ILE HB H 1.885 0.020 . 430 41 41 ILE HG12 H 1.414 0.020 . 431 41 41 ILE HG13 H 1.677 0.020 . 432 41 41 ILE HG2 H 0.980 0.020 . 433 41 41 ILE HD1 H 0.998 0.020 . 434 41 41 ILE CA C 61.575 0.400 . 435 41 41 ILE CB C 38.774 0.400 . 436 41 41 ILE CG1 C 29.544 0.400 . 437 41 41 ILE CG2 C 17.540 0.400 . 438 41 41 ILE CD1 C 13.640 0.400 . 439 41 41 ILE N N 132.358 0.400 . 440 42 42 ARG H H 7.154 0.020 . 441 42 42 ARG HA H 4.725 0.020 . 442 42 42 ARG HB2 H 1.663 0.020 . 443 42 42 ARG HB3 H 1.463 0.020 . 444 42 42 ARG HG2 H 1.520 0.020 . 445 42 42 ARG HG3 H 1.520 0.020 . 446 42 42 ARG HD2 H 2.914 0.020 . 447 42 42 ARG HD3 H 2.914 0.020 . 448 42 42 ARG CA C 54.576 0.400 . 449 42 42 ARG CB C 33.425 0.400 . 450 42 42 ARG CG C 27.276 0.400 . 451 42 42 ARG CD C 43.434 0.400 . 452 42 42 ARG N N 123.358 0.400 . 453 43 43 THR H H 8.519 0.020 . 454 43 43 THR HA H 4.539 0.020 . 455 43 43 THR HB H 4.410 0.020 . 456 43 43 THR HG2 H 1.237 0.020 . 457 43 43 THR CA C 61.022 0.400 . 458 43 43 THR CB C 70.577 0.400 . 459 43 43 THR CG2 C 21.557 0.400 . 460 43 43 THR N N 115.494 0.400 . 461 44 44 VAL H H 8.516 0.020 . 462 44 44 VAL HA H 3.956 0.020 . 463 44 44 VAL HB H 2.088 0.020 . 464 44 44 VAL HG1 H 1.002 0.020 . 465 44 44 VAL HG2 H 0.953 0.020 . 466 44 44 VAL CA C 63.977 0.400 . 467 44 44 VAL CB C 32.313 0.400 . 468 44 44 VAL CG1 C 21.084 0.400 . 469 44 44 VAL CG2 C 21.084 0.400 . 470 44 44 VAL N N 121.526 0.400 . 471 45 45 ALA H H 8.311 0.020 . 472 45 45 ALA HA H 4.260 0.020 . 473 45 45 ALA HB H 1.393 0.020 . 474 45 45 ALA CA C 53.278 0.400 . 475 45 45 ALA CB C 18.641 0.400 . 476 45 45 ALA N N 125.457 0.400 . 477 46 46 GLN H H 8.109 0.020 . 478 46 46 GLN HA H 4.232 0.020 . 479 46 46 GLN HB2 H 1.978 0.020 . 480 46 46 GLN HB3 H 2.074 0.020 . 481 46 46 GLN HG2 H 2.381 0.020 . 482 46 46 GLN HG3 H 2.357 0.020 . 483 46 46 GLN CA C 56.717 0.400 . 484 46 46 GLN CB C 28.901 0.400 . 485 46 46 GLN CG C 33.927 0.400 . 486 46 46 GLN N N 118.271 0.400 . 487 47 47 SER H H 8.199 0.020 . 488 47 47 SER HA H 4.361 0.020 . 489 47 47 SER HB2 H 3.918 0.020 . 490 47 47 SER HB3 H 3.854 0.020 . 491 47 47 SER CA C 59.082 0.400 . 492 47 47 SER CB C 64.009 0.400 . 493 47 47 SER N N 116.127 0.400 . 494 48 48 ALA H H 8.315 0.020 . 495 48 48 ALA HA H 4.253 0.020 . 496 48 48 ALA HB H 1.393 0.020 . 497 48 48 ALA CA C 53.325 0.400 . 498 48 48 ALA CB C 18.552 0.400 . 499 48 48 ALA N N 124.628 0.400 . 500 49 49 GLN H H 8.153 0.020 . 501 49 49 GLN HA H 4.232 0.020 . 502 49 49 GLN HB2 H 1.979 0.020 . 503 49 49 GLN HB3 H 2.075 0.020 . 504 49 49 GLN HG2 H 2.379 0.020 . 505 49 49 GLN HG3 H 2.379 0.020 . 506 49 49 GLN HE21 H 6.742 0.020 . 507 49 49 GLN HE22 H 7.708 0.020 . 508 49 49 GLN CA C 56.850 0.400 . 509 49 49 GLN CB C 28.992 0.400 . 510 49 49 GLN CG C 33.927 0.400 . 511 49 49 GLN N N 119.160 0.400 . 512 49 49 GLN NE2 N 111.753 0.400 . 513 50 50 ASN H H 8.205 0.020 . 514 50 50 ASN HA H 4.660 0.020 . 515 50 50 ASN HB2 H 2.812 0.020 . 516 50 50 ASN HB3 H 2.781 0.020 . 517 50 50 ASN HD21 H 7.659 0.020 . 518 50 50 ASN HD22 H 6.765 0.020 . 519 50 50 ASN CA C 53.572 0.400 . 520 50 50 ASN CB C 38.376 0.400 . 521 50 50 ASN N N 119.112 0.400 . 522 50 50 ASN ND2 N 113.122 0.400 . 523 51 51 ILE H H 7.939 0.020 . 524 51 51 ILE HA H 4.095 0.020 . 525 51 51 ILE HB H 1.850 0.020 . 526 51 51 ILE HG12 H 1.436 0.020 . 527 51 51 ILE HG13 H 1.114 0.020 . 528 51 51 ILE HG2 H 0.874 0.020 . 529 51 51 ILE HD1 H 0.795 0.020 . 530 51 51 ILE CA C 61.954 0.400 . 531 51 51 ILE CB C 38.414 0.400 . 532 51 51 ILE CG1 C 27.277 0.400 . 533 51 51 ILE CG2 C 17.261 0.400 . 534 51 51 ILE CD1 C 13.029 0.400 . 535 51 51 ILE N N 120.639 0.400 . 536 52 52 ALA H H 8.251 0.020 . 537 52 52 ALA HA H 4.246 0.020 . 538 52 52 ALA HB H 1.371 0.020 . 539 52 52 ALA CA C 53.189 0.400 . 540 52 52 ALA CB C 18.453 0.400 . 541 52 52 ALA N N 126.459 0.400 . 542 53 53 ASN H H 8.230 0.020 . 543 53 53 ASN HA H 4.648 0.020 . 544 53 53 ASN HB2 H 2.808 0.020 . 545 53 53 ASN HB3 H 2.808 0.020 . 546 53 53 ASN CA C 53.425 0.400 . 547 53 53 ASN CB C 38.600 0.400 . 548 53 53 ASN N N 116.801 0.400 . 549 54 54 GLY H H 8.191 0.020 . 550 54 54 GLY HA2 H 3.920 0.020 . 551 54 54 GLY HA3 H 4.013 0.020 . 552 54 54 GLY CA C 45.746 0.400 . 553 54 54 GLY N N 108.549 0.400 . 554 55 55 THR H H 8.003 0.020 . 555 55 55 THR HA H 4.282 0.020 . 556 55 55 THR HB H 4.186 0.020 . 557 55 55 THR HG2 H 1.113 0.020 . 558 55 55 THR CA C 62.118 0.400 . 559 55 55 THR CB C 69.796 0.400 . 560 55 55 THR CG2 C 21.432 0.400 . 561 55 55 THR N N 112.528 0.400 . 562 56 56 SER H H 8.043 0.020 . 563 56 56 SER HA H 4.362 0.020 . 564 56 56 SER HB2 H 3.749 0.020 . 565 56 56 SER HB3 H 3.649 0.020 . 566 56 56 SER CA C 58.454 0.400 . 567 56 56 SER CB C 63.762 0.400 . 568 56 56 SER N N 116.986 0.400 . 569 57 57 PHE H H 8.120 0.020 . 570 57 57 PHE HA H 4.579 0.020 . 571 57 57 PHE HB2 H 3.078 0.020 . 572 57 57 PHE HB3 H 2.971 0.020 . 573 57 57 PHE HD1 H 7.150 0.020 . 574 57 57 PHE HD2 H 7.150 0.020 . 575 57 57 PHE HE1 H 7.334 0.020 . 576 57 57 PHE HE2 H 7.334 0.020 . 577 57 57 PHE HZ H 7.436 0.020 . 578 57 57 PHE CA C 57.929 0.400 . 579 57 57 PHE CB C 39.068 0.400 . 580 57 57 PHE CD1 C 132.190 0.400 . 581 57 57 PHE CD2 C 132.190 0.400 . 582 57 57 PHE CE1 C 131.652 0.400 . 583 57 57 PHE CE2 C 131.652 0.400 . 584 57 57 PHE CZ C 129.910 0.400 . 585 57 57 PHE N N 121.981 0.400 . 586 58 58 LEU H H 7.806 0.020 . 587 58 58 LEU HA H 4.174 0.020 . 588 58 58 LEU HB2 H 1.507 0.020 . 589 58 58 LEU HB3 H 1.631 0.020 . 590 58 58 LEU HG H 1.432 0.020 . 591 58 58 LEU HD1 H 0.834 0.020 . 592 58 58 LEU HD2 H 0.801 0.020 . 593 58 58 LEU CA C 55.350 0.400 . 594 58 58 LEU CB C 42.340 0.400 . 595 58 58 LEU CG C 26.616 0.400 . 596 58 58 LEU CD1 C 25.032 0.400 . 597 58 58 LEU CD2 C 23.349 0.400 . 598 58 58 LEU N N 121.621 0.400 . 599 59 59 LYS H H 8.068 0.020 . 600 59 59 LYS HA H 4.230 0.020 . 601 59 59 LYS HB2 H 1.783 0.020 . 602 59 59 LYS HB3 H 1.651 0.020 . 603 59 59 LYS HG2 H 1.424 0.020 . 604 59 59 LYS HG3 H 1.424 0.020 . 605 59 59 LYS HD2 H 1.622 0.020 . 606 59 59 LYS HD3 H 1.622 0.020 . 607 59 59 LYS HE2 H 2.941 0.020 . 608 59 59 LYS HE3 H 2.941 0.020 . 609 59 59 LYS CA C 55.823 0.400 . 610 59 59 LYS CB C 32.616 0.400 . 611 59 59 LYS CG C 24.749 0.400 . 612 59 59 LYS CD C 29.105 0.400 . 613 59 59 LYS CE C 42.172 0.400 . 614 59 59 LYS N N 120.388 0.400 . 615 60 60 ASP H H 7.959 0.020 . 616 60 60 ASP HA H 4.828 0.020 . 617 60 60 ASP HB2 H 2.563 0.020 . 618 60 60 ASP HB3 H 2.563 0.020 . 619 60 60 ASP CA C 53.698 0.400 . 620 60 60 ASP CB C 41.652 0.400 . 621 60 60 ASP N N 121.094 0.400 . 622 61 61 PRO HA H 4.388 0.020 . 623 61 61 PRO HB2 H 2.300 0.020 . 624 61 61 PRO HB3 H 1.891 0.020 . 625 61 61 PRO HG2 H 2.022 0.020 . 626 61 61 PRO HG3 H 2.022 0.020 . 627 61 61 PRO HD2 H 3.735 0.020 . 628 61 61 PRO HD3 H 3.862 0.020 . 629 61 61 PRO CA C 63.263 0.400 . 630 61 61 PRO CB C 31.697 0.400 . 631 61 61 PRO CG C 27.052 0.400 . 632 61 61 PRO CD C 50.758 0.400 . 633 62 62 SER H H 8.420 0.020 . 634 62 62 SER HA H 4.365 0.020 . 635 62 62 SER HB2 H 3.919 0.020 . 636 62 62 SER HB3 H 3.852 0.020 . 637 62 62 SER CA C 59.258 0.400 . 638 62 62 SER CB C 63.634 0.400 . 639 62 62 SER N N 115.353 0.400 . 640 63 63 LYS H H 8.405 0.020 . 641 63 63 LYS HA H 4.266 0.020 . 642 63 63 LYS HB2 H 1.687 0.020 . 643 63 63 LYS HB3 H 1.687 0.020 . 644 63 63 LYS HG2 H 1.394 0.020 . 645 63 63 LYS HG3 H 1.394 0.020 . 646 63 63 LYS HD2 H 1.682 0.020 . 647 63 63 LYS HD3 H 1.682 0.020 . 648 63 63 LYS HE2 H 3.006 0.020 . 649 63 63 LYS HE3 H 3.006 0.020 . 650 63 63 LYS CA C 56.628 0.400 . 651 63 63 LYS CB C 29.327 0.400 . 652 63 63 LYS CG C 24.836 0.400 . 653 63 63 LYS CD C 28.853 0.400 . 654 63 63 LYS CE C 41.892 0.400 . 655 63 63 LYS N N 122.360 0.400 . 656 65 65 LYS H H 8.369 0.020 . 657 65 65 LYS HA H 4.146 0.020 . 658 65 65 LYS HB2 H 1.823 0.020 . 659 65 65 LYS HB3 H 1.801 0.020 . 660 65 65 LYS HG2 H 0.765 0.020 . 661 65 65 LYS HG3 H 0.765 0.020 . 662 65 65 LYS HD2 H 1.637 0.020 . 663 65 65 LYS HD3 H 1.637 0.020 . 664 65 65 LYS CA C 63.350 0.400 . 665 65 65 LYS CB C 31.891 0.400 . 666 65 65 LYS CG C 24.729 0.400 . 667 65 65 LYS N N 125.418 0.400 . 668 66 66 HIS H H 8.758 0.020 . 669 66 66 HIS HA H 4.545 0.020 . 670 66 66 HIS HB2 H 3.208 0.020 . 671 66 66 HIS HB3 H 3.249 0.020 . 672 66 66 HIS HD2 H 7.308 0.020 . 673 66 66 HIS HE1 H 7.247 0.020 . 674 66 66 HIS CA C 59.256 0.400 . 675 66 66 HIS CB C 28.619 0.400 . 676 66 66 HIS CD2 C 119.625 0.400 . 677 66 66 HIS CE1 C 138.687 0.400 . 678 66 66 HIS N N 121.236 0.400 . 679 67 67 ILE H H 7.849 0.020 . 680 67 67 ILE HA H 4.372 0.020 . 681 67 67 ILE HB H 2.178 0.020 . 682 67 67 ILE HG12 H 1.686 0.020 . 683 67 67 ILE HG13 H 1.336 0.020 . 684 67 67 ILE HG2 H 1.038 0.020 . 685 67 67 ILE HD1 H 0.929 0.020 . 686 67 67 ILE CA C 63.961 0.400 . 687 67 67 ILE CB C 37.935 0.400 . 688 67 67 ILE CG1 C 28.828 0.400 . 689 67 67 ILE CG2 C 17.142 0.400 . 690 67 67 ILE CD1 C 12.892 0.400 . 691 67 67 ILE N N 120.137 0.400 . 692 68 68 THR H H 7.168 0.020 . 693 68 68 THR HA H 4.397 0.020 . 694 68 68 THR HB H 4.708 0.020 . 695 68 68 THR HG2 H 1.226 0.020 . 696 68 68 THR CA C 61.343 0.400 . 697 68 68 THR CB C 68.473 0.400 . 698 68 68 THR CG2 C 22.056 0.400 . 699 68 68 THR N N 104.067 0.400 . 700 69 69 GLY H H 7.169 0.020 . 701 69 69 GLY HA2 H 4.423 0.020 . 702 69 69 GLY HA3 H 4.068 0.020 . 703 69 69 GLY CA C 46.665 0.400 . 704 69 69 GLY N N 107.308 0.400 . 705 70 70 ASP H H 7.644 0.020 . 706 70 70 ASP HA H 4.734 0.020 . 707 70 70 ASP HB2 H 3.004 0.020 . 708 70 70 ASP HB3 H 2.527 0.020 . 709 70 70 ASP CA C 54.627 0.400 . 710 70 70 ASP CB C 44.451 0.400 . 711 70 70 ASP N N 114.629 0.400 . 712 71 71 ALA H H 7.529 0.020 . 713 71 71 ALA HA H 5.062 0.020 . 714 71 71 ALA HB H 0.040 0.020 . 715 71 71 ALA CA C 51.498 0.400 . 716 71 71 ALA CB C 21.994 0.400 . 717 71 71 ALA N N 118.917 0.400 . 718 72 72 ILE H H 8.449 0.020 . 719 72 72 ILE HA H 5.249 0.020 . 720 72 72 ILE HB H 1.833 0.020 . 721 72 72 ILE HG12 H 1.503 0.020 . 722 72 72 ILE HG13 H 1.531 0.020 . 723 72 72 ILE HG2 H 0.965 0.020 . 724 72 72 ILE HD1 H 0.911 0.020 . 725 72 72 ILE CA C 58.821 0.400 . 726 72 72 ILE CB C 43.709 0.400 . 727 72 72 ILE CG1 C 25.762 0.400 . 728 72 72 ILE CG2 C 20.904 0.400 . 729 72 72 ILE CD1 C 15.045 0.400 . 730 72 72 ILE N N 110.818 0.400 . 731 73 73 ASP H H 8.442 0.020 . 732 73 73 ASP HA H 6.094 0.020 . 733 73 73 ASP HB2 H 2.972 0.020 . 734 73 73 ASP HB3 H 2.466 0.020 . 735 73 73 ASP CA C 52.090 0.400 . 736 73 73 ASP CB C 42.655 0.400 . 737 73 73 ASP N N 117.790 0.400 . 738 74 74 PHE H H 9.463 0.020 . 739 74 74 PHE HA H 6.173 0.020 . 740 74 74 PHE HB2 H 2.527 0.020 . 741 74 74 PHE HB3 H 3.391 0.020 . 742 74 74 PHE HD1 H 6.483 0.020 . 743 74 74 PHE HD2 H 6.483 0.020 . 744 74 74 PHE HE1 H 7.297 0.020 . 745 74 74 PHE HE2 H 7.297 0.020 . 746 74 74 PHE HZ H 6.783 0.020 . 747 74 74 PHE CA C 54.775 0.400 . 748 74 74 PHE CB C 44.115 0.400 . 749 74 74 PHE CD1 C 132.699 0.400 . 750 74 74 PHE CD2 C 132.733 0.400 . 751 74 74 PHE CE1 C 130.163 0.400 . 752 74 74 PHE CE2 C 130.163 0.400 . 753 74 74 PHE CZ C 130.494 0.400 . 754 74 74 PHE N N 122.479 0.400 . 755 75 75 ALA H H 8.575 0.020 . 756 75 75 ALA HA H 4.453 0.020 . 757 75 75 ALA HB H 0.649 0.020 . 758 75 75 ALA CA C 50.134 0.400 . 759 75 75 ALA CB C 21.020 0.400 . 760 75 75 ALA N N 118.862 0.400 . 761 76 76 PRO HA H 4.466 0.020 . 762 76 76 PRO HB2 H 1.755 0.020 . 763 76 76 PRO HB3 H 1.687 0.020 . 764 76 76 PRO HG2 H 1.744 0.020 . 765 76 76 PRO HG3 H 1.046 0.020 . 766 76 76 PRO HD2 H 2.728 0.020 . 767 76 76 PRO HD3 H 2.198 0.020 . 768 76 76 PRO CA C 62.353 0.400 . 769 76 76 PRO CB C 32.135 0.400 . 770 76 76 PRO CG C 27.654 0.400 . 771 76 76 PRO CD C 50.326 0.400 . 772 77 77 TYR H H 8.357 0.020 . 773 77 77 TYR HA H 4.835 0.020 . 774 77 77 TYR HB2 H 2.365 0.020 . 775 77 77 TYR HB3 H 3.042 0.020 . 776 77 77 TYR HD1 H 6.688 0.020 . 777 77 77 TYR HD2 H 6.688 0.020 . 778 77 77 TYR HE1 H 6.620 0.020 . 779 77 77 TYR HE2 H 6.620 0.020 . 780 77 77 TYR CA C 56.830 0.400 . 781 77 77 TYR CB C 40.384 0.400 . 782 77 77 TYR CD1 C 132.876 0.400 . 783 77 77 TYR CD2 C 132.876 0.400 . 784 77 77 TYR CE1 C 117.471 0.400 . 785 77 77 TYR CE2 C 117.471 0.400 . 786 77 77 TYR N N 126.211 0.400 . 787 78 78 ILE H H 8.334 0.020 . 788 78 78 ILE HA H 4.210 0.020 . 789 78 78 ILE HB H 1.693 0.020 . 790 78 78 ILE HG12 H 1.400 0.020 . 791 78 78 ILE HG13 H 1.036 0.020 . 792 78 78 ILE HG2 H 0.738 0.020 . 793 78 78 ILE HD1 H 0.534 0.020 . 794 78 78 ILE CA C 59.941 0.400 . 795 78 78 ILE CB C 40.652 0.400 . 796 78 78 ILE CG1 C 26.966 0.400 . 797 78 78 ILE CG2 C 16.953 0.400 . 798 78 78 ILE CD1 C 12.879 0.400 . 799 78 78 ILE N N 124.613 0.400 . 800 79 79 ASN H H 9.444 0.020 . 801 79 79 ASN HA H 4.339 0.020 . 802 79 79 ASN HB2 H 2.747 0.020 . 803 79 79 ASN HB3 H 3.061 0.020 . 804 79 79 ASN CA C 53.937 0.400 . 805 79 79 ASN CB C 36.887 0.400 . 806 79 79 ASN N N 126.361 0.400 . 807 80 80 GLY H H 8.240 0.020 . 808 80 80 GLY HA2 H 3.322 0.020 . 809 80 80 GLY HA3 H 3.915 0.020 . 810 80 80 GLY CA C 45.663 0.400 . 811 80 80 GLY N N 102.068 0.400 . 812 81 81 LYS H H 7.046 0.020 . 813 81 81 LYS HA H 4.534 0.020 . 814 81 81 LYS HB2 H 1.779 0.020 . 815 81 81 LYS HB3 H 1.636 0.020 . 816 81 81 LYS HG2 H 1.250 0.020 . 817 81 81 LYS HG3 H 1.250 0.020 . 818 81 81 LYS HD2 H 1.678 0.020 . 819 81 81 LYS HD3 H 1.678 0.020 . 820 81 81 LYS HE2 H 3.039 0.020 . 821 81 81 LYS HE3 H 3.039 0.020 . 822 81 81 LYS CA C 54.226 0.400 . 823 81 81 LYS CB C 35.655 0.400 . 824 81 81 LYS CG C 23.552 0.400 . 825 81 81 LYS CD C 29.027 0.400 . 826 81 81 LYS CE C 41.780 0.400 . 827 81 81 LYS N N 117.260 0.400 . 828 82 82 ILE H H 8.418 0.020 . 829 82 82 ILE HA H 4.091 0.020 . 830 82 82 ILE HB H 1.457 0.020 . 831 82 82 ILE HG12 H 1.636 0.020 . 832 82 82 ILE HG13 H 0.696 0.020 . 833 82 82 ILE HG2 H -0.119 0.020 . 834 82 82 ILE HD1 H 0.786 0.020 . 835 82 82 ILE CA C 62.621 0.400 . 836 82 82 ILE CB C 37.833 0.400 . 837 82 82 ILE CG1 C 28.406 0.400 . 838 82 82 ILE CG2 C 16.318 0.400 . 839 82 82 ILE CD1 C 13.275 0.400 . 840 82 82 ILE N N 122.347 0.400 . 841 83 83 ASP H H 8.028 0.020 . 842 83 83 ASP HA H 4.808 0.020 . 843 83 83 ASP HB2 H 2.557 0.020 . 844 83 83 ASP HB3 H 2.764 0.020 . 845 83 83 ASP CA C 51.619 0.400 . 846 83 83 ASP CB C 41.079 0.400 . 847 83 83 ASP N N 128.498 0.400 . 848 84 84 TRP H H 8.081 0.020 . 849 84 84 TRP HA H 4.574 0.020 . 850 84 84 TRP HB2 H 3.556 0.020 . 851 84 84 TRP HB3 H 2.929 0.020 . 852 84 84 TRP HD1 H 7.297 0.020 . 853 84 84 TRP HE1 H 10.115 0.020 . 854 84 84 TRP HE3 H 7.170 0.020 . 855 84 84 TRP HZ2 H 7.445 0.020 . 856 84 84 TRP HZ3 H 7.781 0.020 . 857 84 84 TRP HH2 H 7.144 0.020 . 858 84 84 TRP CA C 58.456 0.400 . 859 84 84 TRP CB C 30.177 0.400 . 860 84 84 TRP CD1 C 127.617 0.400 . 861 84 84 TRP CE3 C 121.748 0.400 . 862 84 84 TRP CZ2 C 114.482 0.400 . 863 84 84 TRP CZ3 C 120.527 0.400 . 864 84 84 TRP CH2 C 124.539 0.400 . 865 84 84 TRP N N 121.807 0.400 . 866 84 84 TRP NE1 N 128.972 0.400 . 867 85 85 ASN H H 8.386 0.020 . 868 85 85 ASN HA H 4.975 0.020 . 869 85 85 ASN HB2 H 2.825 0.020 . 870 85 85 ASN HB3 H 2.985 0.020 . 871 85 85 ASN HD21 H 7.690 0.020 . 872 85 85 ASN HD22 H 6.716 0.020 . 873 85 85 ASN CA C 53.430 0.400 . 874 85 85 ASN CB C 40.162 0.400 . 875 85 85 ASN N N 113.227 0.400 . 876 85 85 ASN ND2 N 113.376 0.400 . 877 86 86 ASP H H 7.405 0.020 . 878 86 86 ASP HA H 4.813 0.020 . 879 86 86 ASP HB2 H 2.854 0.020 . 880 86 86 ASP HB3 H 2.560 0.020 . 881 86 86 ASP CA C 52.255 0.400 . 882 86 86 ASP CB C 37.613 0.400 . 883 86 86 ASP N N 118.821 0.400 . 884 87 87 LEU H H 8.274 0.020 . 885 87 87 LEU HA H 4.055 0.020 . 886 87 87 LEU HB2 H 1.633 0.020 . 887 87 87 LEU HB3 H 1.284 0.020 . 888 87 87 LEU HG H 1.573 0.020 . 889 87 87 LEU HD1 H 0.823 0.020 . 890 87 87 LEU HD2 H 0.676 0.020 . 891 87 87 LEU CA C 58.321 0.400 . 892 87 87 LEU CB C 40.887 0.400 . 893 87 87 LEU CG C 26.912 0.400 . 894 87 87 LEU CD1 C 24.623 0.400 . 895 87 87 LEU CD2 C 22.885 0.400 . 896 87 87 LEU N N 127.177 0.400 . 897 88 88 GLU H H 8.257 0.020 . 898 88 88 GLU HA H 3.938 0.020 . 899 88 88 GLU HB2 H 2.004 0.020 . 900 88 88 GLU HB3 H 2.004 0.020 . 901 88 88 GLU HG2 H 2.244 0.020 . 902 88 88 GLU HG3 H 2.244 0.020 . 903 88 88 GLU CA C 59.437 0.400 . 904 88 88 GLU CB C 27.987 0.400 . 905 88 88 GLU CG C 34.837 0.400 . 906 88 88 GLU N N 114.132 0.400 . 907 89 89 ALA H H 7.418 0.020 . 908 89 89 ALA HA H 3.799 0.020 . 909 89 89 ALA HB H 0.685 0.020 . 910 89 89 ALA CA C 54.703 0.400 . 911 89 89 ALA CB C 17.635 0.400 . 912 89 89 ALA N N 122.075 0.400 . 913 90 90 PHE H H 7.777 0.020 . 914 90 90 PHE HA H 4.025 0.020 . 915 90 90 PHE HB2 H 3.073 0.020 . 916 90 90 PHE HB3 H 3.249 0.020 . 917 90 90 PHE HD1 H 7.220 0.020 . 918 90 90 PHE HD2 H 7.220 0.020 . 919 90 90 PHE HE1 H 7.285 0.020 . 920 90 90 PHE HE2 H 7.285 0.020 . 921 90 90 PHE HZ H 7.196 0.020 . 922 90 90 PHE CA C 64.150 0.400 . 923 90 90 PHE CB C 38.965 0.400 . 924 90 90 PHE CD1 C 131.594 0.400 . 925 90 90 PHE CD2 C 131.594 0.400 . 926 90 90 PHE CE1 C 131.594 0.400 . 927 90 90 PHE CE2 C 131.594 0.400 . 928 90 90 PHE CZ C 129.851 0.400 . 929 90 90 PHE N N 116.551 0.400 . 930 91 91 TRP H H 7.821 0.020 . 931 91 91 TRP HA H 4.578 0.020 . 932 91 91 TRP HB2 H 3.207 0.020 . 933 91 91 TRP HB3 H 3.176 0.020 . 934 91 91 TRP HD1 H 7.186 0.020 . 935 91 91 TRP HE1 H 10.077 0.020 . 936 91 91 TRP HE3 H 6.884 0.020 . 937 91 91 TRP HZ2 H 7.379 0.020 . 938 91 91 TRP HZ3 H 7.418 0.020 . 939 91 91 TRP HH2 H 7.074 0.020 . 940 91 91 TRP CA C 59.217 0.400 . 941 91 91 TRP CB C 29.802 0.400 . 942 91 91 TRP CD1 C 127.066 0.400 . 943 91 91 TRP CE3 C 121.184 0.400 . 944 91 91 TRP CZ2 C 114.527 0.400 . 945 91 91 TRP CZ3 C 120.768 0.400 . 946 91 91 TRP CH2 C 124.519 0.400 . 947 91 91 TRP N N 119.390 0.400 . 948 91 91 TRP NE1 N 129.311 0.400 . 949 92 92 ALA H H 8.242 0.020 . 950 92 92 ALA HA H 4.124 0.020 . 951 92 92 ALA HB H 1.843 0.020 . 952 92 92 ALA CA C 55.229 0.400 . 953 92 92 ALA CB C 18.870 0.400 . 954 92 92 ALA N N 121.275 0.400 . 955 93 93 VAL H H 8.259 0.020 . 956 93 93 VAL HA H 3.600 0.020 . 957 93 93 VAL HB H 1.781 0.020 . 958 93 93 VAL HG1 H -0.574 0.020 . 959 93 93 VAL HG2 H 0.933 0.020 . 960 93 93 VAL CA C 66.424 0.400 . 961 93 93 VAL CB C 30.676 0.400 . 962 93 93 VAL CG1 C 21.760 0.400 . 963 93 93 VAL CG2 C 22.217 0.400 . 964 93 93 VAL N N 120.454 0.400 . 965 94 94 LYS H H 8.382 0.020 . 966 94 94 LYS HA H 3.690 0.020 . 967 94 94 LYS HB2 H 1.795 0.020 . 968 94 94 LYS HB3 H 1.795 0.020 . 969 94 94 LYS HG2 H 1.336 0.020 . 970 94 94 LYS HG3 H 1.336 0.020 . 971 94 94 LYS HD2 H 1.684 0.020 . 972 94 94 LYS HD3 H 1.684 0.020 . 973 94 94 LYS HE2 H 3.023 0.020 . 974 94 94 LYS HE3 H 3.023 0.020 . 975 94 94 LYS CA C 60.959 0.400 . 976 94 94 LYS CB C 31.484 0.400 . 977 94 94 LYS CG C 24.170 0.400 . 978 94 94 LYS CD C 29.415 0.400 . 979 94 94 LYS CE C 41.988 0.400 . 980 94 94 LYS N N 122.098 0.400 . 981 95 95 LYS H H 7.957 0.020 . 982 95 95 LYS HA H 3.958 0.020 . 983 95 95 LYS HB2 H 1.846 0.020 . 984 95 95 LYS HB3 H 1.846 0.020 . 985 95 95 LYS HG2 H 1.401 0.020 . 986 95 95 LYS HG3 H 1.472 0.020 . 987 95 95 LYS HD2 H 1.728 0.020 . 988 95 95 LYS HD3 H 1.728 0.020 . 989 95 95 LYS HE2 H 2.990 0.020 . 990 95 95 LYS HE3 H 2.990 0.020 . 991 95 95 LYS CA C 59.212 0.400 . 992 95 95 LYS CB C 31.219 0.400 . 993 95 95 LYS CG C 24.309 0.400 . 994 95 95 LYS CD C 28.872 0.400 . 995 95 95 LYS CE C 41.783 0.400 . 996 95 95 LYS N N 118.030 0.400 . 997 96 96 ALA H H 7.668 0.020 . 998 96 96 ALA HA H 4.229 0.020 . 999 96 96 ALA HB H 1.648 0.020 . 1000 96 96 ALA CA C 55.422 0.400 . 1001 96 96 ALA CB C 17.148 0.400 . 1002 96 96 ALA N N 124.359 0.400 . 1003 97 97 PHE H H 8.369 0.020 . 1004 97 97 PHE HA H 3.883 0.020 . 1005 97 97 PHE HB2 H 3.548 0.020 . 1006 97 97 PHE HB3 H 2.952 0.020 . 1007 97 97 PHE HD1 H 6.956 0.020 . 1008 97 97 PHE HD2 H 6.956 0.020 . 1009 97 97 PHE HE1 H 6.216 0.020 . 1010 97 97 PHE HE2 H 6.216 0.020 . 1011 97 97 PHE HZ H 6.860 0.020 . 1012 97 97 PHE CA C 63.187 0.400 . 1013 97 97 PHE CB C 40.401 0.400 . 1014 97 97 PHE CD1 C 131.278 0.400 . 1015 97 97 PHE CD2 C 131.278 0.400 . 1016 97 97 PHE CE1 C 131.290 0.400 . 1017 97 97 PHE CE2 C 131.290 0.400 . 1018 97 97 PHE CZ C 128.136 0.400 . 1019 97 97 PHE N N 117.446 0.400 . 1020 98 98 GLU H H 8.821 0.020 . 1021 98 98 GLU HA H 4.140 0.020 . 1022 98 98 GLU HB2 H 2.131 0.020 . 1023 98 98 GLU HB3 H 2.131 0.020 . 1024 98 98 GLU HG2 H 2.267 0.020 . 1025 98 98 GLU HG3 H 2.439 0.020 . 1026 98 98 GLU CA C 59.610 0.400 . 1027 98 98 GLU CB C 29.444 0.400 . 1028 98 98 GLU CG C 36.027 0.400 . 1029 98 98 GLU N N 119.148 0.400 . 1030 99 99 GLN H H 8.436 0.020 . 1031 99 99 GLN HA H 4.061 0.020 . 1032 99 99 GLN HB2 H 2.007 0.020 . 1033 99 99 GLN HB3 H 2.269 0.020 . 1034 99 99 GLN HG2 H 2.356 0.020 . 1035 99 99 GLN HG3 H 2.356 0.020 . 1036 99 99 GLN HE21 H 6.739 0.020 . 1037 99 99 GLN HE22 H 7.595 0.020 . 1038 99 99 GLN CA C 59.130 0.400 . 1039 99 99 GLN CB C 27.524 0.400 . 1040 99 99 GLN CG C 33.383 0.400 . 1041 99 99 GLN N N 120.727 0.400 . 1042 99 99 GLN NE2 N 110.001 0.400 . 1043 100 100 ALA H H 8.433 0.020 . 1044 100 100 ALA HA H 3.886 0.020 . 1045 100 100 ALA HB H 1.410 0.020 . 1046 100 100 ALA CA C 55.399 0.400 . 1047 100 100 ALA CB C 19.472 0.400 . 1048 100 100 ALA N N 122.603 0.400 . 1049 101 101 GLY H H 9.035 0.020 . 1050 101 101 GLY HA2 H 3.952 0.020 . 1051 101 101 GLY HA3 H 3.717 0.020 . 1052 101 101 GLY CA C 47.843 0.400 . 1053 101 101 GLY N N 104.253 0.400 . 1054 102 102 LYS H H 7.928 0.020 . 1055 102 102 LYS HA H 4.116 0.020 . 1056 102 102 LYS HB2 H 2.016 0.020 . 1057 102 102 LYS HB3 H 2.016 0.020 . 1058 102 102 LYS HG2 H 1.479 0.020 . 1059 102 102 LYS HG3 H 1.610 0.020 . 1060 102 102 LYS HD2 H 1.710 0.020 . 1061 102 102 LYS HD3 H 1.710 0.020 . 1062 102 102 LYS HE2 H 3.018 0.020 . 1063 102 102 LYS HE3 H 3.018 0.020 . 1064 102 102 LYS CA C 59.314 0.400 . 1065 102 102 LYS CB C 32.179 0.400 . 1066 102 102 LYS CG C 24.749 0.400 . 1067 102 102 LYS CD C 29.105 0.400 . 1068 102 102 LYS CE C 42.094 0.400 . 1069 102 102 LYS N N 121.912 0.400 . 1070 103 103 GLU H H 8.406 0.020 . 1071 103 103 GLU HA H 3.989 0.020 . 1072 103 103 GLU HB2 H 2.256 0.020 . 1073 103 103 GLU HB3 H 2.256 0.020 . 1074 103 103 GLU HG2 H 2.245 0.020 . 1075 103 103 GLU HG3 H 2.636 0.020 . 1076 103 103 GLU CA C 59.093 0.400 . 1077 103 103 GLU CB C 30.127 0.400 . 1078 103 103 GLU CG C 36.022 0.400 . 1079 103 103 GLU N N 119.382 0.400 . 1080 104 104 LEU H H 7.999 0.020 . 1081 104 104 LEU HA H 4.360 0.020 . 1082 104 104 LEU HB2 H 1.725 0.020 . 1083 104 104 LEU HB3 H 1.636 0.020 . 1084 104 104 LEU HG H 1.922 0.020 . 1085 104 104 LEU HD1 H 0.804 0.020 . 1086 104 104 LEU HD2 H 0.921 0.020 . 1087 104 104 LEU CA C 55.185 0.400 . 1088 104 104 LEU CB C 43.105 0.400 . 1089 104 104 LEU CG C 27.393 0.400 . 1090 104 104 LEU CD1 C 25.911 0.400 . 1091 104 104 LEU CD2 C 22.727 0.400 . 1092 104 104 LEU N N 115.551 0.400 . 1093 105 105 GLY H H 7.898 0.020 . 1094 105 105 GLY HA2 H 3.900 0.020 . 1095 105 105 GLY HA3 H 3.997 0.020 . 1096 105 105 GLY CA C 46.480 0.400 . 1097 105 105 GLY N N 110.561 0.400 . 1098 106 106 ILE H H 8.428 0.020 . 1099 106 106 ILE HA H 4.227 0.020 . 1100 106 106 ILE HB H 1.401 0.020 . 1101 106 106 ILE HG12 H 1.037 0.020 . 1102 106 106 ILE HG13 H 1.120 0.020 . 1103 106 106 ILE HG2 H 0.738 0.020 . 1104 106 106 ILE HD1 H 0.880 0.020 . 1105 106 106 ILE CA C 59.717 0.400 . 1106 106 106 ILE CB C 41.096 0.400 . 1107 106 106 ILE CG1 C 26.880 0.400 . 1108 106 106 ILE CG2 C 17.495 0.400 . 1109 106 106 ILE CD1 C 13.350 0.400 . 1110 106 106 ILE N N 121.745 0.400 . 1111 107 107 LYS H H 8.489 0.020 . 1112 107 107 LYS HA H 4.275 0.020 . 1113 107 107 LYS HB2 H 1.717 0.020 . 1114 107 107 LYS HB3 H 1.799 0.020 . 1115 107 107 LYS HG2 H 1.404 0.020 . 1116 107 107 LYS HG3 H 1.404 0.020 . 1117 107 107 LYS HD2 H 1.622 0.020 . 1118 107 107 LYS HD3 H 1.622 0.020 . 1119 107 107 LYS HE2 H 2.947 0.020 . 1120 107 107 LYS HE3 H 2.947 0.020 . 1121 107 107 LYS CA C 57.224 0.400 . 1122 107 107 LYS CB C 32.752 0.400 . 1123 107 107 LYS CG C 24.982 0.400 . 1124 107 107 LYS CD C 28.949 0.400 . 1125 107 107 LYS CE C 41.972 0.400 . 1126 107 107 LYS N N 127.736 0.400 . 1127 108 108 LEU H H 8.049 0.020 . 1128 108 108 LEU HA H 5.235 0.020 . 1129 108 108 LEU HB2 H 0.759 0.020 . 1130 108 108 LEU HB3 H 1.450 0.020 . 1131 108 108 LEU HG H 0.934 0.020 . 1132 108 108 LEU HD1 H 1.716 0.020 . 1133 108 108 LEU HD2 H 0.652 0.020 . 1134 108 108 LEU CA C 53.287 0.400 . 1135 108 108 LEU CB C 47.016 0.400 . 1136 108 108 LEU CG C 27.466 0.400 . 1137 108 108 LEU CD1 C 26.071 0.400 . 1138 108 108 LEU CD2 C 23.539 0.400 . 1139 108 108 LEU N N 122.881 0.400 . 1140 109 109 ARG H H 8.736 0.020 . 1141 109 109 ARG HA H 4.438 0.020 . 1142 109 109 ARG HB2 H 1.620 0.020 . 1143 109 109 ARG HB3 H 1.583 0.020 . 1144 109 109 ARG HG2 H 1.468 0.020 . 1145 109 109 ARG HG3 H 1.468 0.020 . 1146 109 109 ARG HD2 H 3.037 0.020 . 1147 109 109 ARG HD3 H 3.037 0.020 . 1148 109 109 ARG CA C 55.193 0.400 . 1149 109 109 ARG CB C 33.519 0.400 . 1150 109 109 ARG CG C 27.438 0.400 . 1151 109 109 ARG CD C 43.509 0.400 . 1152 109 109 ARG N N 120.726 0.400 . 1153 110 110 PHE H H 8.707 0.020 . 1154 110 110 PHE HA H 5.303 0.020 . 1155 110 110 PHE HB2 H 3.494 0.020 . 1156 110 110 PHE HB3 H 2.814 0.020 . 1157 110 110 PHE HD1 H 7.436 0.020 . 1158 110 110 PHE HD2 H 7.436 0.020 . 1159 110 110 PHE HE1 H 7.204 0.020 . 1160 110 110 PHE HE2 H 7.204 0.020 . 1161 110 110 PHE HZ H 7.039 0.020 . 1162 110 110 PHE CA C 56.644 0.400 . 1163 110 110 PHE CB C 40.602 0.400 . 1164 110 110 PHE CD1 C 132.448 0.400 . 1165 110 110 PHE CD2 C 132.447 0.400 . 1166 110 110 PHE CE1 C 131.308 0.400 . 1167 110 110 PHE CE2 C 131.308 0.400 . 1168 110 110 PHE CZ C 129.415 0.400 . 1169 110 110 PHE N N 121.516 0.400 . 1170 111 111 GLY H H 7.819 0.020 . 1171 111 111 GLY HA2 H 3.794 0.020 . 1172 111 111 GLY HA3 H 3.919 0.020 . 1173 111 111 GLY CA C 45.604 0.400 . 1174 111 111 GLY N N 108.992 0.400 . 1175 112 112 ALA H H 7.945 0.020 . 1176 112 112 ALA HA H 3.858 0.020 . 1177 112 112 ALA HB H 1.585 0.020 . 1178 112 112 ALA CA C 52.083 0.400 . 1179 112 112 ALA CB C 18.655 0.400 . 1180 112 112 ALA N N 111.448 0.400 . 1181 113 113 ASP H H 7.000 0.020 . 1182 113 113 ASP HA H 5.157 0.020 . 1183 113 113 ASP HB2 H 2.592 0.020 . 1184 113 113 ASP HB3 H 2.948 0.020 . 1185 113 113 ASP CA C 52.285 0.400 . 1186 113 113 ASP CB C 41.465 0.400 . 1187 114 114 TRP H H 7.589 0.020 . 1188 114 114 TRP HA H 4.184 0.020 . 1189 114 114 TRP HB2 H 1.434 0.020 . 1190 114 114 TRP HB3 H 1.119 0.020 . 1191 114 114 TRP HD1 H 7.305 0.020 . 1192 114 114 TRP HE1 H 10.487 0.020 . 1193 114 114 TRP HE3 H 7.102 0.020 . 1194 114 114 TRP HZ2 H 7.505 0.020 . 1195 114 114 TRP HZ3 H 7.624 0.020 . 1196 114 114 TRP HH2 H 7.244 0.020 . 1197 114 114 TRP CA C 61.455 0.400 . 1198 114 114 TRP CB C 26.427 0.400 . 1199 114 114 TRP CD1 C 126.956 0.400 . 1200 114 114 TRP CE3 C 121.682 0.400 . 1201 114 114 TRP CZ2 C 114.660 0.400 . 1202 114 114 TRP CZ3 C 120.780 0.400 . 1203 114 114 TRP CH2 C 124.552 0.400 . 1204 114 114 TRP N N 119.829 0.400 . 1205 114 114 TRP NE1 N 129.593 0.400 . 1206 115 115 ASN H H 9.503 0.020 . 1207 115 115 ASN HA H 4.548 0.020 . 1208 115 115 ASN HB2 H 2.926 0.020 . 1209 115 115 ASN HB3 H 2.926 0.020 . 1210 115 115 ASN CA C 55.955 0.400 . 1211 115 115 ASN CB C 36.818 0.400 . 1212 115 115 ASN N N 117.900 0.400 . 1213 116 116 ALA H H 8.079 0.020 . 1214 116 116 ALA HA H 4.181 0.020 . 1215 116 116 ALA HB H 1.554 0.020 . 1216 116 116 ALA CA C 53.111 0.400 . 1217 116 116 ALA CB C 16.596 0.400 . 1218 116 116 ALA N N 123.758 0.400 . 1219 117 117 SER H H 9.460 0.020 . 1220 117 117 SER HA H 4.417 0.020 . 1221 117 117 SER HB2 H 3.845 0.020 . 1222 117 117 SER HB3 H 3.845 0.020 . 1223 117 117 SER CA C 59.433 0.400 . 1224 117 117 SER CB C 65.026 0.400 . 1225 117 117 SER N N 116.009 0.400 . 1226 118 118 GLY H H 10.733 0.020 . 1227 118 118 GLY HA2 H 3.934 0.020 . 1228 118 118 GLY HA3 H 4.015 0.020 . 1229 118 118 GLY CA C 45.197 0.400 . 1230 118 118 GLY N N 115.031 0.400 . 1231 119 119 ASP H H 7.770 0.020 . 1232 119 119 ASP HA H 4.590 0.020 . 1233 119 119 ASP HB2 H 2.769 0.020 . 1234 119 119 ASP HB3 H 2.618 0.020 . 1235 119 119 ASP CA C 53.181 0.400 . 1236 119 119 ASP CB C 43.864 0.400 . 1237 119 119 ASP N N 116.435 0.400 . 1238 120 120 TYR H H 6.801 0.020 . 1239 120 120 TYR HA H 6.088 0.020 . 1240 120 120 TYR HB2 H 3.632 0.020 . 1241 120 120 TYR HB3 H 2.922 0.020 . 1242 120 120 TYR HD1 H 6.610 0.020 . 1243 120 120 TYR HD2 H 6.610 0.020 . 1244 120 120 TYR HE1 H 6.620 0.020 . 1245 120 120 TYR HE2 H 6.620 0.020 . 1246 120 120 TYR CA C 56.003 0.400 . 1247 120 120 TYR CB C 40.371 0.400 . 1248 120 120 TYR CD1 C 132.611 0.400 . 1249 120 120 TYR CD2 C 132.876 0.400 . 1250 120 120 TYR CE1 C 117.642 0.400 . 1251 120 120 TYR CE2 C 117.642 0.400 . 1252 120 120 TYR N N 120.253 0.400 . 1253 121 121 HIS HA H 4.537 0.020 . 1254 121 121 HIS HB2 H 3.214 0.020 . 1255 121 121 HIS HB3 H 3.214 0.020 . 1256 121 121 HIS HD2 H 7.193 0.020 . 1257 121 121 HIS HE1 H 8.476 0.020 . 1258 121 121 HIS CA C 59.002 0.400 . 1259 121 121 HIS CB C 27.950 0.400 . 1260 121 121 HIS CD2 C 119.885 0.400 . 1261 121 121 HIS CE1 C 136.160 0.400 . 1262 122 122 ASP H H 8.154 0.020 . 1263 122 122 ASP HA H 4.815 0.020 . 1264 122 122 ASP HB2 H 2.935 0.020 . 1265 122 122 ASP HB3 H 2.763 0.020 . 1266 122 122 ASP CA C 51.612 0.400 . 1267 122 122 ASP CB C 36.980 0.400 . 1268 122 122 ASP N N 111.622 0.400 . 1269 124 124 ILE H H 7.639 0.020 . 1270 124 124 ILE HA H 3.843 0.020 . 1271 124 124 ILE HB H 2.015 0.020 . 1272 124 124 ILE HG12 H 1.457 0.020 . 1273 124 124 ILE HG13 H 0.739 0.020 . 1274 124 124 ILE HG2 H 0.866 0.020 . 1275 124 124 ILE HD1 H 0.388 0.020 . 1276 124 124 ILE CA C 64.714 0.400 . 1277 124 124 ILE CB C 36.859 0.400 . 1278 124 124 ILE CG1 C 28.392 0.400 . 1279 124 124 ILE CG2 C 16.172 0.400 . 1280 124 124 ILE CD1 C 12.723 0.400 . 1281 124 124 ILE N N 119.763 0.400 . 1282 125 125 LYS H H 7.739 0.020 . 1283 125 125 LYS HA H 4.109 0.020 . 1284 125 125 LYS HB2 H 2.015 0.020 . 1285 125 125 LYS HB3 H 2.015 0.020 . 1286 125 125 LYS HG2 H 1.616 0.020 . 1287 125 125 LYS HG3 H 1.402 0.020 . 1288 125 125 LYS HD2 H 1.731 0.020 . 1289 125 125 LYS HD3 H 1.731 0.020 . 1290 125 125 LYS HE2 H 2.982 0.020 . 1291 125 125 LYS HE3 H 2.982 0.020 . 1292 125 125 LYS CA C 59.241 0.400 . 1293 125 125 LYS CB C 31.985 0.400 . 1294 125 125 LYS CG C 25.077 0.400 . 1295 125 125 LYS CD C 28.959 0.400 . 1296 125 125 LYS CE C 42.009 0.400 . 1297 125 125 LYS N N 121.010 0.400 . 1298 126 126 ARG H H 7.904 0.020 . 1299 126 126 ARG HA H 4.338 0.020 . 1300 126 126 ARG HB2 H 1.976 0.020 . 1301 126 126 ARG HB3 H 1.795 0.020 . 1302 126 126 ARG HG2 H 1.702 0.020 . 1303 126 126 ARG HG3 H 1.962 0.020 . 1304 126 126 ARG HD2 H 3.208 0.020 . 1305 126 126 ARG HD3 H 3.208 0.020 . 1306 126 126 ARG CA C 57.189 0.400 . 1307 126 126 ARG CB C 31.015 0.400 . 1308 126 126 ARG CG C 27.633 0.400 . 1309 126 126 ARG CD C 43.447 0.400 . 1310 126 126 ARG N N 115.276 0.400 . 1311 127 127 GLY H H 7.912 0.020 . 1312 127 127 GLY CA C 45.822 0.400 . 1313 127 127 GLY N N 107.767 0.400 . 1314 128 128 THR H H 8.121 0.020 . 1315 128 128 THR HA H 4.252 0.020 . 1316 128 128 THR HB H 4.449 0.020 . 1317 128 128 THR HG2 H 0.985 0.020 . 1318 128 128 THR CA C 60.620 0.400 . 1319 128 128 THR CB C 69.224 0.400 . 1320 128 128 THR CG2 C 21.879 0.400 . 1321 128 128 THR N N 107.570 0.400 . 1322 129 129 TYR H H 7.209 0.020 . 1323 129 129 TYR HA H 4.173 0.020 . 1324 129 129 TYR HB2 H 1.870 0.020 . 1325 129 129 TYR HB3 H 1.870 0.020 . 1326 129 129 TYR HD1 H 6.841 0.020 . 1327 129 129 TYR HD2 H 6.841 0.020 . 1328 129 129 TYR HE1 H 6.450 0.020 . 1329 129 129 TYR HE2 H 6.450 0.020 . 1330 129 129 TYR CA C 61.448 0.400 . 1331 129 129 TYR CB C 38.796 0.400 . 1332 129 129 TYR CD1 C 133.173 0.400 . 1333 129 129 TYR CD2 C 133.173 0.400 . 1334 129 129 TYR CE1 C 118.069 0.400 . 1335 129 129 TYR CE2 C 118.069 0.400 . 1336 129 129 TYR N N 123.143 0.400 . 1337 130 130 ASP H H 8.216 0.020 . 1338 130 130 ASP HA H 4.641 0.020 . 1339 130 130 ASP HB2 H 2.785 0.020 . 1340 130 130 ASP HB3 H 2.785 0.020 . 1341 130 130 ASP CA C 53.440 0.400 . 1342 130 130 ASP CB C 43.221 0.400 . 1343 130 130 ASP N N 117.930 0.400 . 1344 132 132 GLY H H 8.304 0.020 . 1345 132 132 GLY HA2 H 3.241 0.020 . 1346 132 132 GLY HA3 H 3.538 0.020 . 1347 132 132 GLY CA C 44.013 0.400 . 1348 132 132 GLY N N 107.481 0.400 . 1349 133 133 HIS H H 6.942 0.020 . 1350 133 133 HIS HA H 5.430 0.020 . 1351 133 133 HIS HB2 H 2.937 0.020 . 1352 133 133 HIS HB3 H 2.817 0.020 . 1353 133 133 HIS HD2 H 6.510 0.020 . 1354 133 133 HIS HE1 H 6.181 0.020 . 1355 133 133 HIS CA C 57.155 0.400 . 1356 133 133 HIS CB C 31.667 0.400 . 1357 133 133 HIS CD2 C 117.989 0.400 . 1358 133 133 HIS CE1 C 136.066 0.400 . 1359 133 133 HIS N N 117.609 0.400 . 1360 134 134 VAL H H 9.127 0.020 . 1361 134 134 VAL HA H 4.254 0.020 . 1362 134 134 VAL HB H 1.581 0.020 . 1363 134 134 VAL HG1 H 0.368 0.020 . 1364 134 134 VAL HG2 H 0.427 0.020 . 1365 134 134 VAL CA C 61.676 0.400 . 1366 134 134 VAL CB C 34.775 0.400 . 1367 134 134 VAL CG1 C 20.573 0.400 . 1368 134 134 VAL CG2 C 20.573 0.400 . 1369 134 134 VAL N N 133.201 0.400 . 1370 135 135 GLU H H 8.501 0.020 . 1371 135 135 GLU HA H 5.458 0.020 . 1372 135 135 GLU HB2 H 1.878 0.020 . 1373 135 135 GLU HB3 H 1.624 0.020 . 1374 135 135 GLU HG2 H 2.211 0.020 . 1375 135 135 GLU HG3 H 1.868 0.020 . 1376 135 135 GLU CA C 52.126 0.400 . 1377 135 135 GLU CB C 34.550 0.400 . 1378 135 135 GLU CG C 36.118 0.400 . 1379 135 135 GLU N N 119.904 0.400 . 1380 136 136 LEU H H 8.280 0.020 . 1381 136 136 LEU HA H 4.432 0.020 . 1382 136 136 LEU HB2 H 1.642 0.020 . 1383 136 136 LEU HB3 H 1.642 0.020 . 1384 136 136 LEU HG H 1.621 0.020 . 1385 136 136 LEU HD1 H 1.094 0.020 . 1386 136 136 LEU HD2 H 0.727 0.020 . 1387 136 136 LEU CA C 54.772 0.400 . 1388 136 136 LEU CB C 42.524 0.400 . 1389 136 136 LEU CG C 27.202 0.400 . 1390 136 136 LEU CD1 C 26.046 0.400 . 1391 136 136 LEU CD2 C 22.755 0.400 . 1392 136 136 LEU N N 119.357 0.400 . 1393 137 137 VAL H H 7.328 0.020 . 1394 137 137 VAL HA H 3.741 0.020 . 1395 137 137 VAL HB H 1.699 0.020 . 1396 137 137 VAL HG1 H 0.862 0.020 . 1397 137 137 VAL HG2 H 0.718 0.020 . 1398 137 137 VAL CA C 64.730 0.400 . 1399 137 137 VAL CB C 32.655 0.400 . 1400 137 137 VAL CG1 C 21.752 0.400 . 1401 137 137 VAL CG2 C 21.544 0.400 . 1402 137 137 VAL N N 126.461 0.400 . stop_ save_