data_30131 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Identification and structural characterization of LytU ; _BMRB_accession_number 30131 _BMRB_flat_file_name bmr30131.str _Entry_type original _Submission_date 2016-07-06 _Accession_date 2016-07-06 _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 Tossavainen H. . . 2 Raulinaitis V. . . 3 Permi P. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 841 "13C chemical shifts" 465 "15N chemical shifts" 135 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-07-26 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30130 'Peptidase M23 in complex with one ZN ion' stop_ _Original_release_date 2016-11-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Identification and structural characterization of LytU, a unique peptidoglycan endopeptidase from the lysostaphin family ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28729697 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Raulinaitis Vytas . . 2 Tossavainen Helena . . 3 Aitio Olli . . 4 Juuti Jarmo T. . 5 Hiramatsu Keiichi . . 6 Kontinen Vesa . . 7 Permi Perttu . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 7 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6020 _Page_last 6020 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Peptidase M23 (E.C.3.4.24.75)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'ZINC ION, 1' $entity_ZN 'ZINC ION, 2' $entity_ZN stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _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 16272.134 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 145 _Mol_residue_sequence ; GSKWEDFFRGSRITETFGKY QHSPFDGKHYGIDFALPKGT PIKAPTNGKVTRIFNNELGG KVLQIAEDNGEYHQWYLHLD KYNVKVGDRVKAGDIIAYSG NTGIQTTGAHLHFQRMKGGV GNAYAEDPKPFIDQLPDGER SLYDL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 48 GLY 2 49 SER 3 50 LYS 4 51 TRP 5 52 GLU 6 53 ASP 7 54 PHE 8 55 PHE 9 56 ARG 10 57 GLY 11 58 SER 12 59 ARG 13 60 ILE 14 61 THR 15 62 GLU 16 63 THR 17 64 PHE 18 65 GLY 19 66 LYS 20 67 TYR 21 68 GLN 22 69 HIS 23 70 SER 24 71 PRO 25 72 PHE 26 73 ASP 27 74 GLY 28 75 LYS 29 76 HIS 30 77 TYR 31 78 GLY 32 79 ILE 33 80 ASP 34 81 PHE 35 82 ALA 36 83 LEU 37 84 PRO 38 85 LYS 39 86 GLY 40 87 THR 41 88 PRO 42 89 ILE 43 90 LYS 44 91 ALA 45 92 PRO 46 93 THR 47 94 ASN 48 95 GLY 49 96 LYS 50 97 VAL 51 98 THR 52 99 ARG 53 100 ILE 54 101 PHE 55 102 ASN 56 103 ASN 57 104 GLU 58 105 LEU 59 106 GLY 60 107 GLY 61 108 LYS 62 109 VAL 63 110 LEU 64 111 GLN 65 112 ILE 66 113 ALA 67 114 GLU 68 115 ASP 69 116 ASN 70 117 GLY 71 118 GLU 72 119 TYR 73 120 HIS 74 121 GLN 75 122 TRP 76 123 TYR 77 124 LEU 78 125 HIS 79 126 LEU 80 127 ASP 81 128 LYS 82 129 TYR 83 130 ASN 84 131 VAL 85 132 LYS 86 133 VAL 87 134 GLY 88 135 ASP 89 136 ARG 90 137 VAL 91 138 LYS 92 139 ALA 93 140 GLY 94 141 ASP 95 142 ILE 96 143 ILE 97 144 ALA 98 145 TYR 99 146 SER 100 147 GLY 101 148 ASN 102 149 THR 103 150 GLY 104 151 ILE 105 152 GLN 106 153 THR 107 154 THR 108 155 GLY 109 156 ALA 110 157 HIS 111 158 LEU 112 159 HIS 113 160 PHE 114 161 GLN 115 162 ARG 116 163 MET 117 164 LYS 118 165 GLY 119 166 GLY 120 167 VAL 121 168 GLY 122 169 ASN 123 170 ALA 124 171 TYR 125 172 ALA 126 173 GLU 127 174 ASP 128 175 PRO 129 176 LYS 130 177 PRO 131 178 PHE 132 179 ILE 133 180 ASP 134 181 GLN 135 182 LEU 136 183 PRO 137 184 ASP 138 185 GLY 139 186 GLU 140 187 ARG 141 188 SER 142 189 LEU 143 190 TYR 144 191 ASP 145 192 LEU 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 "entity_ZN (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 $entity_1 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 'lytM_3, AS858_11005, ERS093009_01996' 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 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-13C; U-15N] LytU, 20 mM bisTris buffer, 1.25 mM zinc chloride, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' 'bisTris buffer' 20 mM . 'zinc chloride' 1.25 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 308 . 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 carbons' ppm 46.01 internal indirect . . . 0.251449530 water H 1 protons ppm 4.67 internal direct . . . 1 'liquid anhydrous ammonia' N 15 nitrogen ppm 117.79 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 $software_4 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D HN(CO)CACB' '2D (HB)CB(CGCD)HD' '3D HCCH-COSY' '3D H(CCO)NH' '3D C(CO)NH' '2D (HB)CB(CGCDCE)HE' '3D 1H-13C NOESY' '3D 1H-15N NOESY' 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 49 2 SER HA H 4.486 0.020 1 2 49 2 SER HB2 H 3.807 0.020 2 3 49 2 SER HB3 H 3.768 0.020 2 4 49 2 SER CA C 58.193 0.400 1 5 49 2 SER CB C 64.272 0.400 1 6 50 3 LYS H H 8.442 0.020 1 7 50 3 LYS HA H 4.234 0.020 1 8 50 3 LYS HB2 H 1.645 0.020 1 9 50 3 LYS HB3 H 1.645 0.020 1 10 50 3 LYS HG2 H 1.191 0.020 1 11 50 3 LYS HG3 H 1.191 0.020 1 12 50 3 LYS CA C 57.066 0.400 1 13 50 3 LYS CB C 32.836 0.400 1 14 50 3 LYS CG C 24.442 0.400 1 15 50 3 LYS CD C 29.167 0.400 1 16 50 3 LYS N N 123.013 0.400 1 17 51 4 TRP H H 8.072 0.020 1 18 51 4 TRP HA H 4.560 0.020 1 19 51 4 TRP HB2 H 3.286 0.020 2 20 51 4 TRP HB3 H 3.225 0.020 2 21 51 4 TRP HD1 H 7.217 0.020 1 22 51 4 TRP HE1 H 10.083 0.020 1 23 51 4 TRP HE3 H 7.559 0.020 1 24 51 4 TRP HZ2 H 7.431 0.020 1 25 51 4 TRP HZ3 H 7.043 0.020 1 26 51 4 TRP HH2 H 7.163 0.020 1 27 51 4 TRP CA C 58.165 0.400 1 28 51 4 TRP CB C 29.365 0.400 1 29 51 4 TRP CD1 C 127.092 0.400 1 30 51 4 TRP CE3 C 120.712 0.400 1 31 51 4 TRP CZ2 C 114.587 0.400 1 32 51 4 TRP CZ3 C 121.322 0.400 1 33 51 4 TRP CH2 C 124.445 0.400 1 34 51 4 TRP N N 121.101 0.400 1 35 51 4 TRP NE1 N 129.340 0.400 1 36 52 5 GLU H H 8.100 0.020 1 37 52 5 GLU HA H 4.068 0.020 1 38 52 5 GLU HB2 H 1.891 0.020 2 39 52 5 GLU HB3 H 1.812 0.020 2 40 52 5 GLU HG2 H 2.125 0.020 2 41 52 5 GLU HG3 H 2.060 0.020 2 42 52 5 GLU CA C 57.420 0.400 1 43 52 5 GLU CB C 30.223 0.400 1 44 52 5 GLU CG C 36.469 0.400 1 45 52 5 GLU N N 120.790 0.400 1 46 53 6 ASP H H 7.966 0.020 1 47 53 6 ASP HA H 4.422 0.020 1 48 53 6 ASP HB2 H 2.529 0.020 1 49 53 6 ASP HB3 H 2.529 0.020 1 50 53 6 ASP CA C 54.981 0.400 1 51 53 6 ASP CB C 40.961 0.400 1 52 53 6 ASP N N 119.923 0.400 1 53 54 7 PHE H H 7.819 0.020 1 54 54 7 PHE HA H 4.457 0.020 1 55 54 7 PHE HB2 H 2.955 0.020 1 56 54 7 PHE HB3 H 2.955 0.020 1 57 54 7 PHE HD1 H 7.048 0.020 3 58 54 7 PHE HD2 H 7.048 0.020 3 59 54 7 PHE HE1 H 7.255 0.020 3 60 54 7 PHE HE2 H 7.255 0.020 3 61 54 7 PHE CA C 58.335 0.400 1 62 54 7 PHE CB C 39.488 0.400 1 63 54 7 PHE CD1 C 131.504 0.400 3 64 54 7 PHE CE1 C 131.270 0.400 3 65 54 7 PHE N N 119.470 0.400 1 66 55 8 PHE H H 8.058 0.020 1 67 55 8 PHE HA H 4.500 0.020 1 68 55 8 PHE HB2 H 3.092 0.020 2 69 55 8 PHE HB3 H 2.964 0.020 2 70 55 8 PHE HD1 H 7.241 0.020 3 71 55 8 PHE HD2 H 7.241 0.020 3 72 55 8 PHE HE1 H 7.293 0.020 3 73 55 8 PHE HE2 H 7.293 0.020 3 74 55 8 PHE CA C 58.342 0.400 1 75 55 8 PHE CB C 39.336 0.400 1 76 55 8 PHE CD1 C 131.616 0.400 3 77 55 8 PHE CE1 C 131.537 0.400 3 78 55 8 PHE N N 120.336 0.400 1 79 56 9 ARG H H 8.022 0.020 1 80 56 9 ARG HA H 4.252 0.020 1 81 56 9 ARG HB2 H 1.839 0.020 2 82 56 9 ARG HB3 H 1.686 0.020 2 83 56 9 ARG HG2 H 1.542 0.020 1 84 56 9 ARG HG3 H 1.542 0.020 1 85 56 9 ARG HD2 H 3.130 0.020 1 86 56 9 ARG HD3 H 3.130 0.020 1 87 56 9 ARG HE H 7.185 0.020 1 88 56 9 ARG CA C 56.198 0.400 1 89 56 9 ARG CB C 30.529 0.400 1 90 56 9 ARG CG C 27.273 0.400 1 91 56 9 ARG CD C 43.456 0.400 1 92 56 9 ARG N N 122.446 0.400 1 93 56 9 ARG NE N 84.933 0.400 1 94 57 10 GLY H H 7.665 0.020 1 95 57 10 GLY HA2 H 3.894 0.020 1 96 57 10 GLY HA3 H 3.894 0.020 1 97 57 10 GLY CA C 45.216 0.400 1 98 57 10 GLY N N 108.496 0.400 1 99 58 11 SER H H 8.127 0.020 1 100 58 11 SER HA H 4.641 0.020 1 101 58 11 SER HB2 H 4.029 0.020 2 102 58 11 SER HB3 H 3.673 0.020 2 103 58 11 SER CA C 57.455 0.400 1 104 58 11 SER CB C 64.502 0.400 1 105 58 11 SER N N 114.161 0.400 1 106 59 12 ARG H H 10.157 0.020 1 107 59 12 ARG HA H 4.645 0.020 1 108 59 12 ARG HB2 H 2.514 0.020 2 109 59 12 ARG HB3 H 1.546 0.020 2 110 59 12 ARG HG2 H 1.670 0.020 1 111 59 12 ARG HG3 H 1.670 0.020 1 112 59 12 ARG HD2 H 3.113 0.020 2 113 59 12 ARG HD3 H 3.029 0.020 2 114 59 12 ARG HE H 7.420 0.020 1 115 59 12 ARG CA C 54.839 0.400 1 116 59 12 ARG CB C 29.980 0.400 1 117 59 12 ARG CG C 28.288 0.400 1 118 59 12 ARG CD C 42.516 0.400 1 119 59 12 ARG N N 128.510 0.400 1 120 59 12 ARG NE N 84.740 0.400 1 121 60 13 ILE H H 8.420 0.020 1 122 60 13 ILE HA H 4.316 0.020 1 123 60 13 ILE HB H 1.659 0.020 1 124 60 13 ILE HG12 H 1.837 0.020 2 125 60 13 ILE HG13 H 0.438 0.020 2 126 60 13 ILE HG2 H 0.675 0.020 1 127 60 13 ILE HD1 H 0.900 0.020 1 128 60 13 ILE CA C 63.081 0.400 1 129 60 13 ILE CB C 38.426 0.400 1 130 60 13 ILE CG1 C 30.541 0.400 1 131 60 13 ILE CG2 C 17.301 0.400 1 132 60 13 ILE CD1 C 13.830 0.400 1 133 60 13 ILE N N 123.146 0.400 1 134 61 14 THR H H 8.363 0.020 1 135 61 14 THR HA H 4.429 0.020 1 136 61 14 THR HB H 4.075 0.020 1 137 61 14 THR HG2 H 1.104 0.020 1 138 61 14 THR CA C 60.368 0.400 1 139 61 14 THR CB C 68.881 0.400 1 140 61 14 THR CG2 C 23.609 0.400 1 141 61 14 THR N N 118.550 0.400 1 142 62 15 GLU H H 7.616 0.020 1 143 62 15 GLU HA H 4.646 0.020 1 144 62 15 GLU HB2 H 1.722 0.020 2 145 62 15 GLU HB3 H 1.661 0.020 2 146 62 15 GLU HG2 H 2.143 0.020 2 147 62 15 GLU HG3 H 1.902 0.020 2 148 62 15 GLU CA C 55.904 0.400 1 149 62 15 GLU CB C 32.032 0.400 1 150 62 15 GLU CG C 35.354 0.400 1 151 62 15 GLU N N 121.242 0.400 1 152 63 16 THR H H 9.164 0.020 1 153 63 16 THR HB H 4.684 0.020 1 154 63 16 THR HG2 H 1.169 0.020 1 155 63 16 THR CA C 60.880 0.400 1 156 63 16 THR CB C 69.904 0.400 1 157 63 16 THR CG2 C 22.679 0.400 1 158 63 16 THR N N 116.365 0.400 1 159 64 17 PHE H H 8.863 0.020 1 160 64 17 PHE HA H 4.378 0.020 1 161 64 17 PHE HB2 H 3.038 0.020 2 162 64 17 PHE HB3 H 2.597 0.020 2 163 64 17 PHE HD1 H 6.875 0.020 3 164 64 17 PHE HD2 H 6.875 0.020 3 165 64 17 PHE HE1 H 7.222 0.020 3 166 64 17 PHE HE2 H 7.222 0.020 3 167 64 17 PHE HZ H 7.268 0.020 1 168 64 17 PHE CA C 59.532 0.400 1 169 64 17 PHE CB C 40.955 0.400 1 170 64 17 PHE CD1 C 131.555 0.400 3 171 64 17 PHE CE1 C 131.153 0.400 3 172 64 17 PHE CZ C 129.733 0.400 1 173 64 17 PHE N N 123.739 0.400 1 174 65 18 GLY H H 8.312 0.020 1 175 65 18 GLY HA2 H 4.471 0.020 2 176 65 18 GLY HA3 H 3.001 0.020 2 177 65 18 GLY CA C 44.588 0.400 1 178 65 18 GLY N N 116.970 0.400 1 179 66 19 LYS H H 8.231 0.020 1 180 66 19 LYS HA H 4.278 0.020 1 181 66 19 LYS HB2 H 1.738 0.020 2 182 66 19 LYS HB3 H 1.668 0.020 2 183 66 19 LYS HG2 H 1.649 0.020 1 184 66 19 LYS HG3 H 1.649 0.020 1 185 66 19 LYS HD2 H 1.385 0.020 1 186 66 19 LYS HD3 H 1.385 0.020 1 187 66 19 LYS HE2 H 3.014 0.020 1 188 66 19 LYS HE3 H 3.014 0.020 1 189 66 19 LYS CA C 56.614 0.400 1 190 66 19 LYS CB C 33.192 0.400 1 191 66 19 LYS CG C 24.495 0.400 1 192 66 19 LYS CD C 29.214 0.400 1 193 66 19 LYS N N 123.400 0.400 1 194 67 20 TYR H H 8.229 0.020 1 195 67 20 TYR HA H 4.176 0.020 1 196 67 20 TYR HB2 H 2.970 0.020 2 197 67 20 TYR HB3 H 2.866 0.020 2 198 67 20 TYR HD1 H 6.992 0.020 3 199 67 20 TYR HD2 H 6.992 0.020 3 200 67 20 TYR HE1 H 6.655 0.020 3 201 67 20 TYR HE2 H 6.655 0.020 3 202 67 20 TYR CA C 60.099 0.400 1 203 67 20 TYR CB C 39.248 0.400 1 204 67 20 TYR CD1 C 133.175 0.400 3 205 67 20 TYR CE1 C 118.197 0.400 3 206 67 20 TYR N N 121.904 0.400 1 207 68 21 GLN HA H 4.334 0.020 1 208 68 21 GLN HB2 H 1.775 0.020 1 209 68 21 GLN HB3 H 1.775 0.020 1 210 68 21 GLN HG2 H 2.272 0.020 2 211 68 21 GLN HG3 H 2.158 0.020 2 212 68 21 GLN HE21 H 7.501 0.020 2 213 68 21 GLN HE22 H 6.722 0.020 2 214 68 21 GLN CB C 31.134 0.400 1 215 68 21 GLN CG C 34.143 0.400 1 216 68 21 GLN NE2 N 112.334 0.400 1 217 69 22 HIS HA H 4.720 0.020 1 218 69 22 HIS HB2 H 3.297 0.020 2 219 69 22 HIS HB3 H 3.056 0.020 2 220 69 22 HIS HD2 H 7.040 0.020 1 221 69 22 HIS HE1 H 8.132 0.020 1 222 69 22 HIS CA C 55.825 0.400 1 223 69 22 HIS CB C 29.756 0.400 1 224 69 22 HIS CD2 C 119.965 0.400 1 225 69 22 HIS CE1 C 137.956 0.400 1 226 70 23 SER H H 7.532 0.020 1 227 70 23 SER HA H 4.679 0.020 1 228 70 23 SER HB2 H 3.263 0.020 2 229 70 23 SER HB3 H 3.106 0.020 2 230 70 23 SER CA C 55.952 0.400 1 231 70 23 SER CB C 64.499 0.400 1 232 70 23 SER N N 115.060 0.400 1 233 71 24 PRO HA H 4.434 0.020 1 234 71 24 PRO HB2 H 1.859 0.020 1 235 71 24 PRO HB3 H 1.859 0.020 1 236 71 24 PRO HG2 H 1.842 0.020 2 237 71 24 PRO HG3 H 1.484 0.020 2 238 71 24 PRO HD2 H 3.499 0.020 2 239 71 24 PRO HD3 H 3.221 0.020 2 240 71 24 PRO CA C 63.247 0.400 1 241 71 24 PRO CB C 29.963 0.400 1 242 71 24 PRO CG C 26.795 0.400 1 243 71 24 PRO CD C 50.223 0.400 1 244 72 25 PHE H H 7.293 0.020 1 245 72 25 PHE HA H 4.671 0.020 1 246 72 25 PHE HB2 H 2.883 0.020 2 247 72 25 PHE HB3 H 2.049 0.020 2 248 72 25 PHE HD1 H 6.798 0.020 3 249 72 25 PHE HD2 H 6.798 0.020 3 250 72 25 PHE HE1 H 7.207 0.020 3 251 72 25 PHE HE2 H 7.207 0.020 3 252 72 25 PHE CA C 55.583 0.400 1 253 72 25 PHE CB C 39.715 0.400 1 254 72 25 PHE CD1 C 131.010 0.400 3 255 72 25 PHE CE1 C 131.015 0.400 3 256 72 25 PHE N N 119.653 0.400 1 257 73 26 ASP H H 8.171 0.020 1 258 73 26 ASP HA H 4.727 0.020 1 259 73 26 ASP HB2 H 2.663 0.020 2 260 73 26 ASP HB3 H 2.601 0.020 2 261 73 26 ASP CA C 53.908 0.400 1 262 73 26 ASP CB C 42.068 0.400 1 263 73 26 ASP N N 120.854 0.400 1 264 74 27 GLY H H 8.047 0.020 1 265 74 27 GLY HA2 H 4.102 0.020 2 266 74 27 GLY HA3 H 3.930 0.020 2 267 74 27 GLY CA C 45.122 0.400 1 268 74 27 GLY N N 107.742 0.400 1 269 75 28 LYS H H 8.068 0.020 1 270 75 28 LYS HA H 3.986 0.020 1 271 75 28 LYS HB2 H 1.166 0.020 2 272 75 28 LYS HB3 H 0.934 0.020 2 273 75 28 LYS HG2 H 0.779 0.020 2 274 75 28 LYS HG3 H 0.318 0.020 2 275 75 28 LYS HD2 H 1.317 0.020 1 276 75 28 LYS HD3 H 1.317 0.020 1 277 75 28 LYS HE2 H 2.546 0.020 1 278 75 28 LYS HE3 H 2.546 0.020 1 279 75 28 LYS CA C 55.709 0.400 1 280 75 28 LYS CB C 34.371 0.400 1 281 75 28 LYS CG C 25.233 0.400 1 282 75 28 LYS CD C 29.452 0.400 1 283 75 28 LYS CE C 42.016 0.400 1 284 75 28 LYS N N 120.627 0.400 1 285 76 29 HIS HA H 4.389 0.020 1 286 76 29 HIS HB2 H 2.931 0.020 2 287 76 29 HIS HB3 H 1.433 0.020 2 288 76 29 HIS HD1 H 11.553 0.020 1 289 76 29 HIS HD2 H 7.369 0.020 1 290 76 29 HIS HE1 H 6.960 0.020 1 291 76 29 HIS CA C 54.523 0.400 1 292 76 29 HIS CB C 28.803 0.400 1 293 76 29 HIS CD2 C 126.109 0.400 1 294 76 29 HIS CE1 C 138.057 0.400 1 295 77 30 TYR H H 8.613 0.020 1 296 77 30 TYR HA H 4.009 0.020 1 297 77 30 TYR HB2 H 3.300 0.020 2 298 77 30 TYR HB3 H 2.507 0.020 2 299 77 30 TYR HD1 H 7.039 0.020 3 300 77 30 TYR HD2 H 7.039 0.020 3 301 77 30 TYR HE1 H 6.694 0.020 3 302 77 30 TYR HE2 H 6.694 0.020 3 303 77 30 TYR CA C 60.643 0.400 1 304 77 30 TYR CB C 37.097 0.400 1 305 77 30 TYR CD1 C 133.314 0.400 3 306 77 30 TYR CE1 C 118.186 0.400 3 307 77 30 TYR N N 125.655 0.400 1 308 78 31 GLY H H 5.756 0.020 1 309 78 31 GLY HA2 H 4.149 0.020 2 310 78 31 GLY HA3 H 3.265 0.020 2 311 78 31 GLY CA C 45.494 0.400 1 312 78 31 GLY N N 105.233 0.400 1 313 79 32 ILE H H 8.337 0.020 1 314 79 32 ILE HA H 4.711 0.020 1 315 79 32 ILE HB H 1.432 0.020 1 316 79 32 ILE HG12 H 1.621 0.020 2 317 79 32 ILE HG13 H 0.952 0.020 2 318 79 32 ILE HG2 H 0.678 0.020 1 319 79 32 ILE HD1 H 0.941 0.020 1 320 79 32 ILE CA C 59.062 0.400 1 321 79 32 ILE CB C 42.981 0.400 1 322 79 32 ILE CG1 C 28.486 0.400 1 323 79 32 ILE CG2 C 18.547 0.400 1 324 79 32 ILE CD1 C 14.837 0.400 1 325 79 32 ILE N N 117.560 0.400 1 326 80 33 ASP H H 8.537 0.020 1 327 80 33 ASP HA H 6.407 0.020 1 328 80 33 ASP HB2 H 2.722 0.020 2 329 80 33 ASP HB3 H 2.214 0.020 2 330 80 33 ASP CA C 51.920 0.400 1 331 80 33 ASP CB C 42.933 0.400 1 332 80 33 ASP N N 124.484 0.400 1 333 81 34 PHE H H 9.069 0.020 1 334 81 34 PHE HA H 5.023 0.020 1 335 81 34 PHE HB2 H 2.808 0.020 2 336 81 34 PHE HB3 H 2.526 0.020 2 337 81 34 PHE HD1 H 7.144 0.020 3 338 81 34 PHE HD2 H 7.144 0.020 3 339 81 34 PHE HE1 H 7.201 0.020 3 340 81 34 PHE HE2 H 7.201 0.020 3 341 81 34 PHE HZ H 7.025 0.020 1 342 81 34 PHE CA C 55.295 0.400 1 343 81 34 PHE CB C 41.502 0.400 1 344 81 34 PHE CD1 C 131.871 0.400 3 345 81 34 PHE CE1 C 131.185 0.400 3 346 81 34 PHE CZ C 128.226 0.400 1 347 81 34 PHE N N 117.029 0.400 1 348 82 35 ALA H H 9.162 0.020 1 349 82 35 ALA HA H 4.500 0.020 1 350 82 35 ALA HB H 1.402 0.020 1 351 82 35 ALA CA C 53.192 0.400 1 352 82 35 ALA CB C 18.032 0.400 1 353 82 35 ALA N N 129.334 0.400 1 354 83 36 LEU H H 7.172 0.020 1 355 83 36 LEU HA H 4.732 0.020 1 356 83 36 LEU HB2 H 1.377 0.020 2 357 83 36 LEU HB3 H 1.281 0.020 2 358 83 36 LEU HG H 1.332 0.020 1 359 83 36 LEU HD1 H 0.608 0.020 2 360 83 36 LEU HD2 H 0.066 0.020 2 361 83 36 LEU CA C 51.057 0.400 1 362 83 36 LEU CB C 44.891 0.400 1 363 83 36 LEU CG C 26.077 0.400 1 364 83 36 LEU CD1 C 26.267 0.400 2 365 83 36 LEU CD2 C 22.144 0.400 2 366 83 36 LEU N N 125.995 0.400 1 367 84 37 PRO HA H 4.333 0.020 1 368 84 37 PRO HB2 H 2.248 0.020 2 369 84 37 PRO HB3 H 1.694 0.020 2 370 84 37 PRO HG2 H 1.917 0.020 1 371 84 37 PRO HG3 H 1.917 0.020 1 372 84 37 PRO HD2 H 3.567 0.020 2 373 84 37 PRO HD3 H 3.513 0.020 2 374 84 37 PRO CA C 61.572 0.400 1 375 84 37 PRO CB C 31.897 0.400 1 376 84 37 PRO CG C 27.098 0.400 1 377 84 37 PRO CD C 50.327 0.400 1 378 85 38 LYS H H 8.578 0.020 1 379 85 38 LYS HA H 3.808 0.020 1 380 85 38 LYS HB2 H 1.697 0.020 2 381 85 38 LYS HB3 H 1.550 0.020 2 382 85 38 LYS HG2 H 1.478 0.020 2 383 85 38 LYS HG3 H 1.277 0.020 2 384 85 38 LYS HE2 H 2.953 0.020 1 385 85 38 LYS HE3 H 2.953 0.020 1 386 85 38 LYS CA C 58.219 0.400 1 387 85 38 LYS CB C 32.032 0.400 1 388 85 38 LYS CG C 24.598 0.400 1 389 85 38 LYS CD C 29.710 0.400 1 390 85 38 LYS N N 123.248 0.400 1 391 86 39 GLY H H 9.452 0.020 1 392 86 39 GLY HA2 H 4.353 0.020 2 393 86 39 GLY HA3 H 3.764 0.020 2 394 86 39 GLY CA C 45.180 0.400 1 395 86 39 GLY N N 114.361 0.400 1 396 87 40 THR H H 8.060 0.020 1 397 87 40 THR HA H 4.444 0.020 1 398 87 40 THR HB H 4.383 0.020 1 399 87 40 THR HG1 H 6.183 0.020 1 400 87 40 THR HG2 H 1.364 0.020 1 401 87 40 THR CA C 63.211 0.400 1 402 87 40 THR CB C 69.303 0.400 1 403 87 40 THR CG2 C 21.553 0.400 1 404 87 40 THR N N 121.053 0.400 1 405 88 41 PRO HA H 4.232 0.020 1 406 88 41 PRO HB2 H 2.212 0.020 2 407 88 41 PRO HB3 H 1.944 0.020 2 408 88 41 PRO HG2 H 2.489 0.020 2 409 88 41 PRO HG3 H 2.203 0.020 2 410 88 41 PRO HD2 H 4.511 0.020 2 411 88 41 PRO HD3 H 4.290 0.020 2 412 88 41 PRO CA C 63.893 0.400 1 413 88 41 PRO CB C 32.586 0.400 1 414 88 41 PRO CG C 28.381 0.400 1 415 88 41 PRO CD C 51.989 0.400 1 416 89 42 ILE H H 8.409 0.020 1 417 89 42 ILE HA H 4.701 0.020 1 418 89 42 ILE HB H 1.421 0.020 1 419 89 42 ILE HG12 H 1.462 0.020 2 420 89 42 ILE HG13 H 1.242 0.020 2 421 89 42 ILE HG2 H 0.903 0.020 1 422 89 42 ILE HD1 H 0.777 0.020 1 423 89 42 ILE CA C 57.377 0.400 1 424 89 42 ILE CB C 38.276 0.400 1 425 89 42 ILE CG1 C 26.433 0.400 1 426 89 42 ILE CG2 C 17.615 0.400 1 427 89 42 ILE CD1 C 13.063 0.400 1 428 89 42 ILE N N 124.342 0.400 1 429 90 43 LYS H H 7.833 0.020 1 430 90 43 LYS HA H 4.866 0.020 1 431 90 43 LYS HB2 H 1.390 0.020 2 432 90 43 LYS HB3 H 1.136 0.020 2 433 90 43 LYS HG2 H 1.094 0.020 2 434 90 43 LYS HG3 H 0.749 0.020 2 435 90 43 LYS HD2 H 1.446 0.020 2 436 90 43 LYS HD3 H 1.336 0.020 2 437 90 43 LYS HE2 H 2.552 0.020 2 438 90 43 LYS HE3 H 2.298 0.020 2 439 90 43 LYS CA C 53.445 0.400 1 440 90 43 LYS CB C 34.947 0.400 1 441 90 43 LYS CG C 25.232 0.400 1 442 90 43 LYS CD C 29.098 0.400 1 443 90 43 LYS CE C 42.026 0.400 1 444 90 43 LYS N N 126.525 0.400 1 445 91 44 ALA H H 8.459 0.020 1 446 91 44 ALA HA H 4.506 0.020 1 447 91 44 ALA HB H 1.414 0.020 1 448 91 44 ALA CA C 49.342 0.400 1 449 91 44 ALA CB C 18.053 0.400 1 450 91 44 ALA N N 119.936 0.400 1 451 92 45 PRO HA H 4.392 0.020 1 452 92 45 PRO HB2 H 2.033 0.020 2 453 92 45 PRO HB3 H 1.832 0.020 2 454 92 45 PRO HG2 H 2.231 0.020 2 455 92 45 PRO HG3 H 2.055 0.020 2 456 92 45 PRO HD2 H 4.664 0.020 2 457 92 45 PRO HD3 H 4.284 0.020 2 458 92 45 PRO CA C 63.654 0.400 1 459 92 45 PRO CB C 33.113 0.400 1 460 92 45 PRO CG C 26.754 0.400 1 461 92 45 PRO CD C 52.059 0.400 1 462 93 46 THR H H 7.558 0.020 1 463 93 46 THR HA H 4.627 0.020 1 464 93 46 THR HB H 4.468 0.020 1 465 93 46 THR HG2 H 1.191 0.020 1 466 93 46 THR CA C 59.272 0.400 1 467 93 46 THR CB C 73.328 0.400 1 468 93 46 THR CG2 C 20.611 0.400 1 469 93 46 THR N N 106.472 0.400 1 470 94 47 ASN H H 8.627 0.020 1 471 94 47 ASN HA H 4.999 0.020 1 472 94 47 ASN HB2 H 3.027 0.020 2 473 94 47 ASN HB3 H 2.767 0.020 2 474 94 47 ASN HD21 H 7.696 0.020 2 475 94 47 ASN HD22 H 6.809 0.020 2 476 94 47 ASN CA C 52.903 0.400 1 477 94 47 ASN CB C 38.275 0.400 1 478 94 47 ASN N N 117.825 0.400 1 479 94 47 ASN ND2 N 111.924 0.400 1 480 95 48 GLY H H 8.655 0.020 1 481 95 48 GLY HA2 H 4.266 0.020 2 482 95 48 GLY HA3 H 3.978 0.020 2 483 95 48 GLY CA C 46.913 0.400 1 484 95 48 GLY N N 110.990 0.400 1 485 96 49 LYS H H 8.608 0.020 1 486 96 49 LYS HA H 5.321 0.020 1 487 96 49 LYS HB2 H 1.735 0.020 1 488 96 49 LYS HB3 H 1.735 0.020 1 489 96 49 LYS HG2 H 1.264 0.020 1 490 96 49 LYS HG3 H 1.264 0.020 1 491 96 49 LYS HD2 H 1.627 0.020 1 492 96 49 LYS HD3 H 1.627 0.020 1 493 96 49 LYS HE2 H 2.918 0.020 1 494 96 49 LYS HE3 H 2.918 0.020 1 495 96 49 LYS CA C 54.484 0.400 1 496 96 49 LYS CB C 36.476 0.400 1 497 96 49 LYS CG C 24.867 0.400 1 498 96 49 LYS CD C 29.499 0.400 1 499 96 49 LYS CE C 42.241 0.400 1 500 96 49 LYS N N 121.583 0.400 1 501 97 50 VAL H H 9.067 0.020 1 502 97 50 VAL HA H 4.324 0.020 1 503 97 50 VAL HB H 2.475 0.020 1 504 97 50 VAL HG1 H 0.992 0.020 2 505 97 50 VAL HG2 H 0.847 0.020 2 506 97 50 VAL CA C 63.574 0.400 1 507 97 50 VAL CB C 31.226 0.400 1 508 97 50 VAL CG1 C 21.351 0.400 2 509 97 50 VAL CG2 C 22.337 0.400 2 510 97 50 VAL N N 125.499 0.400 1 511 98 51 THR H H 8.987 0.020 1 512 98 51 THR HA H 4.588 0.020 1 513 98 51 THR HB H 4.271 0.020 1 514 98 51 THR HG1 H 5.682 0.020 1 515 98 51 THR HG2 H 1.304 0.020 1 516 98 51 THR CA C 61.959 0.400 1 517 98 51 THR CB C 69.799 0.400 1 518 98 51 THR CG2 C 24.014 0.400 1 519 98 51 THR N N 121.323 0.400 1 520 99 52 ARG H H 7.909 0.020 1 521 99 52 ARG HA H 4.408 0.020 1 522 99 52 ARG HB2 H 1.865 0.020 2 523 99 52 ARG HB3 H 1.700 0.020 2 524 99 52 ARG HG2 H 1.900 0.020 2 525 99 52 ARG HG3 H 1.520 0.020 2 526 99 52 ARG HD2 H 2.937 0.020 2 527 99 52 ARG HD3 H 2.550 0.020 2 528 99 52 ARG CA C 58.355 0.400 1 529 99 52 ARG CB C 35.211 0.400 1 530 99 52 ARG CG C 29.122 0.400 1 531 99 52 ARG CD C 43.700 0.400 1 532 99 52 ARG N N 120.369 0.400 1 533 100 53 ILE H H 8.140 0.020 1 534 100 53 ILE HA H 4.447 0.020 1 535 100 53 ILE HB H 1.350 0.020 1 536 100 53 ILE HG12 H 1.338 0.020 2 537 100 53 ILE HG13 H 0.661 0.020 2 538 100 53 ILE HG2 H 0.279 0.020 1 539 100 53 ILE HD1 H 0.452 0.020 1 540 100 53 ILE CA C 62.190 0.400 1 541 100 53 ILE CB C 41.331 0.400 1 542 100 53 ILE CG1 C 28.624 0.400 1 543 100 53 ILE CG2 C 15.963 0.400 1 544 100 53 ILE CD1 C 13.814 0.400 1 545 100 53 ILE N N 125.399 0.400 1 546 101 54 PHE H H 8.018 0.020 1 547 101 54 PHE HA H 4.926 0.020 1 548 101 54 PHE HB2 H 3.168 0.020 2 549 101 54 PHE HB3 H 2.990 0.020 2 550 101 54 PHE HD1 H 6.666 0.020 3 551 101 54 PHE HD2 H 6.666 0.020 3 552 101 54 PHE HE1 H 6.875 0.020 3 553 101 54 PHE HE2 H 6.875 0.020 3 554 101 54 PHE HZ H 6.314 0.020 1 555 101 54 PHE CA C 56.161 0.400 1 556 101 54 PHE CB C 39.190 0.400 1 557 101 54 PHE CD1 C 131.792 0.400 3 558 101 54 PHE CE1 C 130.455 0.400 3 559 101 54 PHE CZ C 129.566 0.400 1 560 101 54 PHE N N 122.229 0.400 1 561 102 55 ASN H H 8.452 0.020 1 562 102 55 ASN HA H 5.612 0.020 1 563 102 55 ASN HB2 H 2.577 0.020 2 564 102 55 ASN HB3 H 2.508 0.020 2 565 102 55 ASN HD21 H 7.405 0.020 2 566 102 55 ASN HD22 H 6.748 0.020 2 567 102 55 ASN CA C 51.206 0.400 1 568 102 55 ASN CB C 41.354 0.400 1 569 102 55 ASN N N 115.990 0.400 1 570 102 55 ASN ND2 N 113.306 0.400 1 571 103 56 ASN H H 8.900 0.020 1 572 103 56 ASN HA H 4.856 0.020 1 573 103 56 ASN HB2 H 3.123 0.020 2 574 103 56 ASN HB3 H 2.507 0.020 2 575 103 56 ASN CA C 52.015 0.400 1 576 103 56 ASN CB C 40.619 0.400 1 577 103 56 ASN N N 120.170 0.400 1 578 105 58 LEU HA H 4.490 0.020 1 579 105 58 LEU HB2 H 1.610 0.020 2 580 105 58 LEU HB3 H 1.682 0.020 2 581 105 58 LEU HG H 1.614 0.020 1 582 105 58 LEU HD1 H 0.906 0.020 2 583 105 58 LEU HD2 H 0.833 0.020 2 584 105 58 LEU CA C 55.364 0.400 1 585 105 58 LEU CB C 42.340 0.400 1 586 105 58 LEU CG C 27.320 0.400 1 587 105 58 LEU CD1 C 25.251 0.400 2 588 105 58 LEU CD2 C 23.192 0.400 2 589 106 59 GLY H H 8.357 0.020 1 590 106 59 GLY HA2 H 3.704 0.020 1 591 106 59 GLY HA3 H 3.704 0.020 1 592 106 59 GLY CA C 45.477 0.400 1 593 106 59 GLY N N 106.623 0.400 1 594 107 60 GLY H H 8.149 0.020 1 595 107 60 GLY HA2 H 3.655 0.020 1 596 107 60 GLY HA3 H 3.655 0.020 1 597 107 60 GLY CA C 44.962 0.400 1 598 107 60 GLY N N 109.205 0.400 1 599 108 61 LYS H H 8.178 0.020 1 600 108 61 LYS HA H 4.154 0.020 1 601 108 61 LYS HB2 H 1.776 0.020 2 602 108 61 LYS HB3 H 1.445 0.020 2 603 108 61 LYS HG2 H 1.453 0.020 2 604 108 61 LYS HG3 H 1.402 0.020 2 605 108 61 LYS HD2 H 1.462 0.020 2 606 108 61 LYS HD3 H 1.140 0.020 2 607 108 61 LYS HE2 H 2.980 0.020 1 608 108 61 LYS HE3 H 2.980 0.020 1 609 108 61 LYS CA C 58.408 0.400 1 610 108 61 LYS CB C 32.486 0.400 1 611 108 61 LYS CG C 26.413 0.400 1 612 108 61 LYS CD C 29.242 0.400 1 613 108 61 LYS N N 124.716 0.400 1 614 109 62 VAL H H 8.593 0.020 1 615 109 62 VAL HA H 4.881 0.020 1 616 109 62 VAL HB H -0.041 0.020 1 617 109 62 VAL HG1 H 0.048 0.020 2 618 109 62 VAL HG2 H -0.181 0.020 2 619 109 62 VAL CA C 60.884 0.400 1 620 109 62 VAL CB C 32.777 0.400 1 621 109 62 VAL CG1 C 21.369 0.400 2 622 109 62 VAL CG2 C 22.739 0.400 2 623 109 62 VAL N N 121.925 0.400 1 624 110 63 LEU H H 8.549 0.020 1 625 110 63 LEU HA H 5.021 0.020 1 626 110 63 LEU HB2 H 2.112 0.020 2 627 110 63 LEU HB3 H 1.472 0.020 2 628 110 63 LEU HG H 1.624 0.020 1 629 110 63 LEU HD1 H 0.708 0.020 2 630 110 63 LEU HD2 H 1.036 0.020 2 631 110 63 LEU CA C 53.688 0.400 1 632 110 63 LEU CB C 47.715 0.400 1 633 110 63 LEU CG C 27.801 0.400 1 634 110 63 LEU CD1 C 27.838 0.400 2 635 110 63 LEU CD2 C 25.456 0.400 2 636 110 63 LEU N N 130.253 0.400 1 637 111 64 GLN H H 8.847 0.020 1 638 111 64 GLN HA H 6.338 0.020 1 639 111 64 GLN HB2 H 2.659 0.020 2 640 111 64 GLN HB3 H 2.284 0.020 2 641 111 64 GLN HG2 H 2.531 0.020 2 642 111 64 GLN HG3 H 2.322 0.020 2 643 111 64 GLN HE21 H 8.003 0.020 2 644 111 64 GLN HE22 H 7.170 0.020 2 645 111 64 GLN CA C 54.434 0.400 1 646 111 64 GLN CB C 34.752 0.400 1 647 111 64 GLN CG C 33.676 0.400 1 648 111 64 GLN N N 128.514 0.400 1 649 111 64 GLN NE2 N 116.323 0.400 1 650 112 65 ILE H H 9.123 0.020 1 651 112 65 ILE HA H 5.065 0.020 1 652 112 65 ILE HB H 1.955 0.020 1 653 112 65 ILE HG12 H 1.802 0.020 2 654 112 65 ILE HG13 H 1.111 0.020 2 655 112 65 ILE HG2 H 0.684 0.020 1 656 112 65 ILE HD1 H 0.957 0.020 1 657 112 65 ILE CA C 59.610 0.400 1 658 112 65 ILE CB C 43.843 0.400 1 659 112 65 ILE CG1 C 29.708 0.400 1 660 112 65 ILE CG2 C 16.555 0.400 1 661 112 65 ILE CD1 C 14.340 0.400 1 662 112 65 ILE N N 127.146 0.400 1 663 113 66 ALA H H 9.116 0.020 1 664 113 66 ALA HA H 4.923 0.020 1 665 113 66 ALA HB H 1.553 0.020 1 666 113 66 ALA CA C 51.037 0.400 1 667 113 66 ALA CB C 21.085 0.400 1 668 113 66 ALA N N 129.577 0.400 1 669 114 67 GLU H H 8.058 0.020 1 670 114 67 GLU HA H 4.276 0.020 1 671 114 67 GLU HB2 H 2.328 0.020 2 672 114 67 GLU HB3 H 2.026 0.020 2 673 114 67 GLU HG2 H 2.295 0.020 2 674 114 67 GLU HG3 H 2.006 0.020 2 675 114 67 GLU CA C 57.380 0.400 1 676 114 67 GLU CB C 29.652 0.400 1 677 114 67 GLU CG C 37.432 0.400 1 678 114 67 GLU N N 122.425 0.400 1 679 115 68 ASP H H 8.772 0.020 1 680 115 68 ASP HA H 4.413 0.020 1 681 115 68 ASP HB2 H 2.688 0.020 2 682 115 68 ASP HB3 H 2.651 0.020 2 683 115 68 ASP CA C 56.829 0.400 1 684 115 68 ASP CB C 39.889 0.400 1 685 115 68 ASP N N 123.134 0.400 1 686 116 69 ASN H H 7.002 0.020 1 687 116 69 ASN HA H 4.497 0.020 1 688 116 69 ASN HB2 H 3.124 0.020 2 689 116 69 ASN HB3 H 2.971 0.020 2 690 116 69 ASN CA C 54.168 0.400 1 691 116 69 ASN CB C 39.287 0.400 1 692 116 69 ASN N N 111.345 0.400 1 693 117 70 GLY H H 7.517 0.020 1 694 117 70 GLY HA2 H 4.125 0.020 2 695 117 70 GLY HA3 H 3.751 0.020 2 696 117 70 GLY CA C 46.484 0.400 1 697 117 70 GLY N N 107.799 0.400 1 698 118 71 GLU H H 8.552 0.020 1 699 118 71 GLU HA H 4.396 0.020 1 700 118 71 GLU HB2 H 1.667 0.020 1 701 118 71 GLU HB3 H 1.667 0.020 1 702 118 71 GLU HG2 H 1.974 0.020 2 703 118 71 GLU HG3 H 1.781 0.020 2 704 118 71 GLU CA C 56.446 0.400 1 705 118 71 GLU CB C 32.956 0.400 1 706 118 71 GLU CG C 36.270 0.400 1 707 118 71 GLU N N 119.340 0.400 1 708 119 72 TYR H H 7.471 0.020 1 709 119 72 TYR HA H 5.586 0.020 1 710 119 72 TYR HB2 H 2.761 0.020 2 711 119 72 TYR HB3 H 2.633 0.020 2 712 119 72 TYR HD1 H 6.798 0.020 3 713 119 72 TYR HD2 H 6.798 0.020 3 714 119 72 TYR HE1 H 6.651 0.020 3 715 119 72 TYR HE2 H 6.651 0.020 3 716 119 72 TYR CA C 57.441 0.400 1 717 119 72 TYR CB C 41.866 0.400 1 718 119 72 TYR CD1 C 132.984 0.400 3 719 119 72 TYR CE1 C 117.757 0.400 3 720 119 72 TYR N N 115.874 0.400 1 721 120 73 HIS H H 9.172 0.020 1 722 120 73 HIS HA H 5.241 0.020 1 723 120 73 HIS HB2 H 2.639 0.020 2 724 120 73 HIS HB3 H 2.296 0.020 2 725 120 73 HIS HD2 H 6.247 0.020 1 726 120 73 HIS HE1 H 7.327 0.020 1 727 120 73 HIS HE2 H 11.071 0.020 1 728 120 73 HIS CA C 55.015 0.400 1 729 120 73 HIS CB C 36.585 0.400 1 730 120 73 HIS CD2 C 117.858 0.400 1 731 120 73 HIS CE1 C 137.751 0.400 1 732 120 73 HIS N N 120.007 0.400 1 733 121 74 GLN H H 9.882 0.020 1 734 121 74 GLN HA H 5.134 0.020 1 735 121 74 GLN HB2 H 2.339 0.020 2 736 121 74 GLN HB3 H 1.893 0.020 2 737 121 74 GLN HG2 H 2.413 0.020 2 738 121 74 GLN HG3 H 2.260 0.020 2 739 121 74 GLN HE21 H 9.513 0.020 2 740 121 74 GLN HE22 H 6.684 0.020 2 741 121 74 GLN CA C 53.342 0.400 1 742 121 74 GLN CB C 32.367 0.400 1 743 121 74 GLN CG C 31.792 0.400 1 744 121 74 GLN N N 120.411 0.400 1 745 121 74 GLN NE2 N 113.760 0.400 1 746 122 75 TRP H H 9.033 0.020 1 747 122 75 TRP HA H 6.127 0.020 1 748 122 75 TRP HB2 H 2.944 0.020 2 749 122 75 TRP HB3 H 2.944 0.020 2 750 122 75 TRP HD1 H 7.441 0.020 1 751 122 75 TRP HE1 H 10.868 0.020 1 752 122 75 TRP HE3 H 7.052 0.020 1 753 122 75 TRP HZ2 H 7.349 0.020 1 754 122 75 TRP HZ3 H 6.979 0.020 1 755 122 75 TRP HH2 H 7.182 0.020 1 756 122 75 TRP CA C 53.167 0.400 1 757 122 75 TRP CB C 35.071 0.400 1 758 122 75 TRP CD1 C 123.231 0.400 1 759 122 75 TRP CE3 C 119.814 0.400 1 760 122 75 TRP CZ2 C 114.692 0.400 1 761 122 75 TRP CZ3 C 121.332 0.400 1 762 122 75 TRP CH2 C 124.588 0.400 1 763 122 75 TRP N N 120.183 0.400 1 764 122 75 TRP NE1 N 127.288 0.400 1 765 123 76 TYR H H 8.402 0.020 1 766 123 76 TYR HA H 5.211 0.020 1 767 123 76 TYR HB2 H 3.211 0.020 2 768 123 76 TYR HB3 H 2.903 0.020 2 769 123 76 TYR HD1 H 7.270 0.020 3 770 123 76 TYR HD2 H 7.270 0.020 3 771 123 76 TYR HE1 H 6.768 0.020 3 772 123 76 TYR HE2 H 6.768 0.020 3 773 123 76 TYR CA C 56.455 0.400 1 774 123 76 TYR CB C 40.502 0.400 1 775 123 76 TYR CD1 C 132.368 0.400 3 776 123 76 TYR CE1 C 118.539 0.400 3 777 123 76 TYR N N 118.002 0.400 1 778 124 77 LEU HA H 4.987 0.020 1 779 124 77 LEU HB2 H 1.157 0.020 2 780 124 77 LEU HB3 H 1.111 0.020 2 781 124 77 LEU HG H 1.120 0.020 1 782 124 77 LEU HD1 H 0.387 0.020 2 783 124 77 LEU HD2 H 0.299 0.020 2 784 124 77 LEU CA C 54.307 0.400 1 785 124 77 LEU CB C 45.654 0.400 1 786 124 77 LEU CG C 28.766 0.400 1 787 124 77 LEU CD1 C 25.095 0.400 2 788 124 77 LEU CD2 C 25.367 0.400 2 789 125 78 HIS HA H 5.104 0.020 1 790 125 78 HIS HB2 H 4.078 0.020 2 791 125 78 HIS HB3 H 3.088 0.020 2 792 125 78 HIS HD1 H 11.363 0.020 1 793 125 78 HIS HD2 H 6.451 0.020 1 794 125 78 HIS HE1 H 8.122 0.020 1 795 125 78 HIS CA C 55.660 0.400 1 796 125 78 HIS CB C 26.658 0.400 1 797 125 78 HIS CD2 C 128.595 0.400 1 798 125 78 HIS CE1 C 140.853 0.400 1 799 126 79 LEU HA H 3.919 0.020 1 800 126 79 LEU HB2 H 1.152 0.020 2 801 126 79 LEU HB3 H 1.036 0.020 2 802 126 79 LEU HG H 1.553 0.020 1 803 126 79 LEU HD1 H 0.633 0.020 2 804 126 79 LEU HD2 H 0.593 0.020 2 805 126 79 LEU CA C 55.296 0.400 1 806 126 79 LEU CB C 41.643 0.400 1 807 126 79 LEU CG C 26.296 0.400 1 808 126 79 LEU CD1 C 22.726 0.400 2 809 126 79 LEU CD2 C 27.724 0.400 2 810 127 80 ASP H H 8.444 0.020 1 811 127 80 ASP HA H 5.024 0.020 1 812 127 80 ASP HB2 H 2.781 0.020 2 813 127 80 ASP HB3 H 2.211 0.020 2 814 127 80 ASP CA C 55.873 0.400 1 815 127 80 ASP CB C 45.092 0.400 1 816 127 80 ASP N N 116.579 0.400 1 817 128 81 LYS H H 7.199 0.020 1 818 128 81 LYS HA H 4.358 0.020 1 819 128 81 LYS HB2 H 1.824 0.020 2 820 128 81 LYS HB3 H 1.806 0.020 2 821 128 81 LYS HG2 H 1.414 0.020 1 822 128 81 LYS HG3 H 1.414 0.020 1 823 128 81 LYS HD2 H 1.465 0.020 1 824 128 81 LYS HD3 H 1.465 0.020 1 825 128 81 LYS HE2 H 2.720 0.020 1 826 128 81 LYS HE3 H 2.720 0.020 1 827 128 81 LYS CA C 55.021 0.400 1 828 128 81 LYS CB C 36.638 0.400 1 829 128 81 LYS CG C 24.599 0.400 1 830 128 81 LYS CD C 29.468 0.400 1 831 128 81 LYS CE C 42.200 0.400 1 832 128 81 LYS N N 112.676 0.400 1 833 129 82 TYR H H 8.863 0.020 1 834 129 82 TYR HA H 4.675 0.020 1 835 129 82 TYR HB2 H 3.263 0.020 2 836 129 82 TYR HB3 H 3.120 0.020 2 837 129 82 TYR HD1 H 7.110 0.020 3 838 129 82 TYR HD2 H 7.110 0.020 3 839 129 82 TYR HE1 H 6.583 0.020 3 840 129 82 TYR HE2 H 6.583 0.020 3 841 129 82 TYR CA C 57.866 0.400 1 842 129 82 TYR CB C 41.466 0.400 1 843 129 82 TYR CD1 C 132.544 0.400 3 844 129 82 TYR CE1 C 118.455 0.400 3 845 129 82 TYR N N 121.112 0.400 1 846 130 83 ASN H H 8.471 0.020 1 847 130 83 ASN HA H 5.374 0.020 1 848 130 83 ASN HB2 H 2.620 0.020 2 849 130 83 ASN HB3 H 1.840 0.020 2 850 130 83 ASN HD21 H 7.292 0.020 2 851 130 83 ASN HD22 H 7.025 0.020 2 852 130 83 ASN CA C 51.926 0.400 1 853 130 83 ASN CB C 42.109 0.400 1 854 130 83 ASN N N 120.124 0.400 1 855 130 83 ASN ND2 N 111.800 0.400 1 856 131 84 VAL H H 6.990 0.020 1 857 131 84 VAL HA H 4.688 0.020 1 858 131 84 VAL HB H 2.422 0.020 1 859 131 84 VAL HG1 H 1.067 0.020 2 860 131 84 VAL HG2 H 0.961 0.020 2 861 131 84 VAL CA C 58.767 0.400 1 862 131 84 VAL CB C 37.343 0.400 1 863 131 84 VAL CG1 C 23.385 0.400 2 864 131 84 VAL CG2 C 18.831 0.400 2 865 131 84 VAL N N 108.971 0.400 1 866 132 85 LYS H H 8.778 0.020 1 867 132 85 LYS HA H 4.512 0.020 1 868 132 85 LYS HB2 H 1.751 0.020 2 869 132 85 LYS HB3 H 1.666 0.020 2 870 132 85 LYS HG2 H 1.471 0.020 2 871 132 85 LYS HG3 H 1.237 0.020 2 872 132 85 LYS HD2 H 1.650 0.020 1 873 132 85 LYS HD3 H 1.650 0.020 1 874 132 85 LYS HE2 H 3.021 0.020 1 875 132 85 LYS HE3 H 3.021 0.020 1 876 132 85 LYS CA C 54.122 0.400 1 877 132 85 LYS CB C 35.475 0.400 1 878 132 85 LYS CG C 23.861 0.400 1 879 132 85 LYS CD C 29.166 0.400 1 880 132 85 LYS CE C 42.259 0.400 1 881 132 85 LYS N N 119.003 0.400 1 882 133 86 VAL H H 8.286 0.020 1 883 133 86 VAL HA H 3.239 0.020 1 884 133 86 VAL HB H 1.858 0.020 1 885 133 86 VAL HG1 H 0.946 0.020 2 886 133 86 VAL HG2 H 0.861 0.020 2 887 133 86 VAL CA C 65.937 0.400 1 888 133 86 VAL CB C 30.976 0.400 1 889 133 86 VAL CG1 C 23.613 0.400 1 890 133 86 VAL CG2 C 21.404 0.400 1 891 133 86 VAL N N 119.824 0.400 1 892 134 87 GLY H H 8.663 0.020 1 893 134 87 GLY HA2 H 4.524 0.020 2 894 134 87 GLY HA3 H 3.579 0.020 2 895 134 87 GLY CA C 44.692 0.400 1 896 134 87 GLY N N 116.221 0.400 1 897 135 88 ASP H H 7.968 0.020 1 898 135 88 ASP HA H 4.553 0.020 1 899 135 88 ASP HB2 H 2.845 0.020 2 900 135 88 ASP HB3 H 2.617 0.020 2 901 135 88 ASP CA C 55.560 0.400 1 902 135 88 ASP CB C 40.682 0.400 1 903 135 88 ASP N N 121.427 0.400 1 904 136 89 ARG H H 8.567 0.020 1 905 136 89 ARG HA H 4.837 0.020 1 906 136 89 ARG HB2 H 1.946 0.020 2 907 136 89 ARG HB3 H 1.819 0.020 2 908 136 89 ARG HG2 H 1.814 0.020 2 909 136 89 ARG HG3 H 1.696 0.020 2 910 136 89 ARG HD2 H 3.252 0.020 2 911 136 89 ARG HD3 H 3.183 0.020 2 912 136 89 ARG CA C 55.532 0.400 1 913 136 89 ARG CB C 30.642 0.400 1 914 136 89 ARG CG C 27.619 0.400 1 915 136 89 ARG CD C 42.743 0.400 1 916 136 89 ARG N N 121.580 0.400 1 917 137 90 VAL H H 8.661 0.020 1 918 137 90 VAL HA H 4.546 0.020 1 919 137 90 VAL HB H 1.836 0.020 1 920 137 90 VAL HG1 H 0.839 0.020 2 921 137 90 VAL HG2 H 0.708 0.020 2 922 137 90 VAL CA C 59.368 0.400 1 923 137 90 VAL CB C 34.227 0.400 1 924 137 90 VAL CG1 C 22.627 0.400 2 925 137 90 VAL CG2 C 19.442 0.400 2 926 137 90 VAL N N 119.402 0.400 1 927 138 91 LYS H H 8.650 0.020 1 928 138 91 LYS HA H 4.857 0.020 1 929 138 91 LYS HB2 H 1.684 0.020 1 930 138 91 LYS HB3 H 1.684 0.020 1 931 138 91 LYS HG2 H 1.390 0.020 1 932 138 91 LYS HG3 H 1.390 0.020 1 933 138 91 LYS HD2 H 1.683 0.020 1 934 138 91 LYS HD3 H 1.683 0.020 1 935 138 91 LYS HE2 H 3.012 0.020 1 936 138 91 LYS HE3 H 3.012 0.020 1 937 138 91 LYS CA C 53.367 0.400 1 938 138 91 LYS CB C 34.160 0.400 1 939 138 91 LYS CG C 24.376 0.400 1 940 138 91 LYS CD C 28.900 0.400 1 941 138 91 LYS CE C 41.788 0.400 1 942 138 91 LYS N N 126.151 0.400 1 943 139 92 ALA H H 7.801 0.020 1 944 139 92 ALA HA H 3.614 0.020 1 945 139 92 ALA HB H 1.067 0.020 1 946 139 92 ALA CA C 53.283 0.400 1 947 139 92 ALA CB C 17.779 0.400 1 948 139 92 ALA N N 122.647 0.400 1 949 140 93 GLY H H 9.562 0.020 1 950 140 93 GLY HA2 H 4.427 0.020 2 951 140 93 GLY HA3 H 3.477 0.020 2 952 140 93 GLY CA C 44.942 0.400 1 953 140 93 GLY N N 113.448 0.400 1 954 141 94 ASP H H 8.376 0.020 1 955 141 94 ASP HA H 4.386 0.020 1 956 141 94 ASP HB2 H 2.605 0.020 2 957 141 94 ASP HB3 H 2.470 0.020 2 958 141 94 ASP CA C 54.896 0.400 1 959 141 94 ASP CB C 41.109 0.400 1 960 141 94 ASP N N 122.003 0.400 1 961 142 95 ILE H H 8.569 0.020 1 962 142 95 ILE HA H 4.340 0.020 1 963 142 95 ILE HB H 1.796 0.020 1 964 142 95 ILE HG12 H 1.557 0.020 2 965 142 95 ILE HG13 H 1.176 0.020 2 966 142 95 ILE HG2 H 0.557 0.020 1 967 142 95 ILE HD1 H 0.765 0.020 1 968 142 95 ILE CA C 60.903 0.400 1 969 142 95 ILE CB C 36.009 0.400 1 970 142 95 ILE CG1 C 27.706 0.400 1 971 142 95 ILE CG2 C 17.698 0.400 1 972 142 95 ILE CD1 C 11.853 0.400 1 973 142 95 ILE N N 120.071 0.400 1 974 143 96 ILE H H 8.712 0.020 1 975 143 96 ILE HA H 4.477 0.020 1 976 143 96 ILE HB H 1.726 0.020 1 977 143 96 ILE HG12 H 0.716 0.020 2 978 143 96 ILE HG13 H 0.667 0.020 2 979 143 96 ILE HG2 H 0.813 0.020 1 980 143 96 ILE HD1 H 0.098 0.020 1 981 143 96 ILE CA C 61.798 0.400 1 982 143 96 ILE CB C 38.978 0.400 1 983 143 96 ILE CG1 C 24.720 0.400 1 984 143 96 ILE CG2 C 19.322 0.400 1 985 143 96 ILE CD1 C 12.362 0.400 1 986 143 96 ILE N N 122.021 0.400 1 987 144 97 ALA H H 7.658 0.020 1 988 144 97 ALA HA H 4.197 0.020 1 989 144 97 ALA HB H 1.370 0.020 1 990 144 97 ALA CA C 51.336 0.400 1 991 144 97 ALA CB C 22.901 0.400 1 992 144 97 ALA N N 120.847 0.400 1 993 145 98 TYR H H 8.195 0.020 1 994 145 98 TYR HA H 5.080 0.020 1 995 145 98 TYR HB2 H 2.616 0.020 2 996 145 98 TYR HB3 H 2.527 0.020 2 997 145 98 TYR HD1 H 6.737 0.020 3 998 145 98 TYR HD2 H 6.737 0.020 3 999 145 98 TYR HE1 H 6.597 0.020 3 1000 145 98 TYR HE2 H 6.597 0.020 3 1001 145 98 TYR CA C 56.496 0.400 1 1002 145 98 TYR CB C 40.658 0.400 1 1003 145 98 TYR CD1 C 132.698 0.400 3 1004 145 98 TYR CE1 C 117.254 0.400 3 1005 145 98 TYR N N 115.266 0.400 1 1006 146 99 SER H H 9.836 0.020 1 1007 146 99 SER HA H 4.102 0.020 1 1008 146 99 SER HB2 H 4.273 0.020 2 1009 146 99 SER HB3 H 3.761 0.020 2 1010 146 99 SER CA C 60.186 0.400 1 1011 146 99 SER CB C 63.720 0.400 1 1012 146 99 SER N N 123.679 0.400 1 1013 147 100 GLY H H 8.594 0.020 1 1014 147 100 GLY HA2 H 4.478 0.020 2 1015 147 100 GLY HA3 H 4.042 0.020 2 1016 147 100 GLY CA C 47.052 0.400 1 1017 147 100 GLY N N 110.874 0.400 1 1018 148 101 ASN H H 8.475 0.020 1 1019 148 101 ASN HA H 4.856 0.020 1 1020 148 101 ASN HB2 H 3.086 0.020 2 1021 148 101 ASN HB3 H 2.318 0.020 2 1022 148 101 ASN HD21 H 7.530 0.020 2 1023 148 101 ASN HD22 H 6.880 0.020 2 1024 148 101 ASN CA C 50.965 0.400 1 1025 148 101 ASN CB C 39.328 0.400 1 1026 148 101 ASN N N 118.077 0.400 1 1027 148 101 ASN ND2 N 111.016 0.400 1 1028 149 102 THR H H 7.551 0.020 1 1029 149 102 THR HA H 4.125 0.020 1 1030 149 102 THR HB H 4.533 0.020 1 1031 149 102 THR HG2 H 1.566 0.020 1 1032 149 102 THR CA C 62.626 0.400 1 1033 149 102 THR CB C 69.670 0.400 1 1034 149 102 THR CG2 C 23.422 0.400 1 1035 149 102 THR N N 111.469 0.400 1 1036 151 104 ILE HA H 4.029 0.020 1 1037 151 104 ILE HB H 1.698 0.020 1 1038 151 104 ILE HG12 H 1.067 0.020 1 1039 151 104 ILE HG13 H 1.067 0.020 1 1040 151 104 ILE HG2 H 0.508 0.020 1 1041 151 104 ILE HD1 H 0.519 0.020 1 1042 151 104 ILE CA C 62.128 0.400 1 1043 151 104 ILE CB C 38.846 0.400 1 1044 151 104 ILE CG2 C 17.507 0.400 1 1045 151 104 ILE CD1 C 14.271 0.400 1 1046 153 106 THR HB H 4.386 0.020 1 1047 153 106 THR HG2 H 1.100 0.020 1 1048 153 106 THR CB C 69.421 0.400 1 1049 153 106 THR CG2 C 21.920 0.400 1 1050 154 107 THR HA H 4.316 0.020 1 1051 154 107 THR HB H 4.297 0.020 1 1052 154 107 THR HG2 H 1.209 0.020 1 1053 154 107 THR CA C 62.176 0.400 1 1054 154 107 THR CB C 69.601 0.400 1 1055 154 107 THR CG2 C 21.740 0.400 1 1056 155 108 GLY H H 8.108 0.020 1 1057 155 108 GLY HA2 H 4.084 0.020 2 1058 155 108 GLY HA3 H 3.938 0.020 2 1059 155 108 GLY CA C 44.823 0.400 1 1060 155 108 GLY N N 109.230 0.400 1 1061 156 109 ALA HA H 4.048 0.020 1 1062 156 109 ALA HB H 1.395 0.020 1 1063 156 109 ALA CA C 53.533 0.400 1 1064 156 109 ALA CB C 18.596 0.400 1 1065 157 110 HIS HA H 5.312 0.020 1 1066 157 110 HIS HB2 H 3.487 0.020 2 1067 157 110 HIS HB3 H 3.012 0.020 2 1068 157 110 HIS HD2 H 6.745 0.020 1 1069 157 110 HIS HE1 H 7.979 0.020 1 1070 157 110 HIS CA C 55.963 0.400 1 1071 157 110 HIS CB C 30.122 0.400 1 1072 157 110 HIS CD2 C 126.346 0.400 1 1073 157 110 HIS CE1 C 141.127 0.400 1 1074 158 111 LEU H H 8.793 0.020 1 1075 158 111 LEU HA H 5.213 0.020 1 1076 158 111 LEU HB2 H 2.122 0.020 2 1077 158 111 LEU HB3 H 1.810 0.020 2 1078 158 111 LEU HG H 1.887 0.020 1 1079 158 111 LEU HD1 H 1.498 0.020 2 1080 158 111 LEU HD2 H 1.219 0.020 2 1081 158 111 LEU CA C 54.318 0.400 1 1082 158 111 LEU CB C 45.867 0.400 1 1083 158 111 LEU CG C 28.286 0.400 1 1084 158 111 LEU CD1 C 24.525 0.400 2 1085 158 111 LEU CD2 C 25.949 0.400 2 1086 158 111 LEU N N 118.972 0.400 1 1087 159 112 HIS HA H 6.127 0.020 1 1088 159 112 HIS HB2 H 3.226 0.020 2 1089 159 112 HIS HB3 H 3.010 0.020 2 1090 159 112 HIS HD2 H 6.645 0.020 1 1091 159 112 HIS HE1 H 7.282 0.020 1 1092 159 112 HIS HE2 H 12.928 0.020 1 1093 159 112 HIS CA C 55.456 0.400 1 1094 159 112 HIS CB C 34.276 0.400 1 1095 159 112 HIS CD2 C 118.077 0.400 1 1096 159 112 HIS CE1 C 137.254 0.400 1 1097 160 113 PHE H H 9.495 0.020 1 1098 160 113 PHE HA H 5.360 0.020 1 1099 160 113 PHE HB2 H 3.034 0.020 1 1100 160 113 PHE HB3 H 3.034 0.020 1 1101 160 113 PHE HD1 H 6.905 0.020 3 1102 160 113 PHE HD2 H 6.905 0.020 3 1103 160 113 PHE HE1 H 7.145 0.020 3 1104 160 113 PHE HE2 H 7.145 0.020 3 1105 160 113 PHE HZ H 6.954 0.020 1 1106 160 113 PHE CA C 56.273 0.400 1 1107 160 113 PHE CB C 43.152 0.400 1 1108 160 113 PHE CD1 C 131.624 0.400 3 1109 160 113 PHE CE1 C 130.728 0.400 3 1110 160 113 PHE CZ C 128.309 0.400 1 1111 160 113 PHE N N 130.473 0.400 1 1112 161 114 GLN H H 8.081 0.020 1 1113 161 114 GLN HA H 4.700 0.020 1 1114 161 114 GLN HB2 H 2.084 0.020 2 1115 161 114 GLN HB3 H 1.942 0.020 2 1116 161 114 GLN HG2 H 2.887 0.020 2 1117 161 114 GLN HG3 H 1.848 0.020 2 1118 161 114 GLN HE21 H 7.873 0.020 2 1119 161 114 GLN HE22 H 6.194 0.020 2 1120 161 114 GLN CA C 53.208 0.400 1 1121 161 114 GLN CB C 33.072 0.400 1 1122 161 114 GLN CG C 32.820 0.400 1 1123 161 114 GLN N N 129.518 0.400 1 1124 161 114 GLN NE2 N 113.276 0.400 1 1125 162 115 ARG H H 9.440 0.020 1 1126 162 115 ARG HA H 5.006 0.020 1 1127 162 115 ARG HB2 H 1.605 0.020 2 1128 162 115 ARG HB3 H 0.840 0.020 2 1129 162 115 ARG HG2 H 1.409 0.020 2 1130 162 115 ARG HG3 H 1.197 0.020 2 1131 162 115 ARG HD2 H 2.407 0.020 2 1132 162 115 ARG HD3 H 1.559 0.020 2 1133 162 115 ARG HE H 8.795 0.020 1 1134 162 115 ARG CA C 55.567 0.400 1 1135 162 115 ARG CB C 33.630 0.400 1 1136 162 115 ARG CG C 30.181 0.400 1 1137 162 115 ARG CD C 43.207 0.400 1 1138 162 115 ARG N N 129.319 0.400 1 1139 162 115 ARG NE N 87.278 0.400 1 1140 163 116 MET H H 9.228 0.020 1 1141 163 116 MET HA H 4.761 0.020 1 1142 163 116 MET HB2 H 2.403 0.020 2 1143 163 116 MET HB3 H 1.562 0.020 2 1144 163 116 MET HG2 H 2.394 0.020 2 1145 163 116 MET HG3 H 1.837 0.020 2 1146 163 116 MET HE H 0.933 0.020 1 1147 163 116 MET CA C 54.116 0.400 1 1148 163 116 MET CB C 35.964 0.400 1 1149 163 116 MET CG C 29.971 0.400 1 1150 163 116 MET CE C 14.210 0.400 1 1151 163 116 MET N N 125.942 0.400 1 1152 164 117 LYS H H 8.306 0.020 1 1153 164 117 LYS HA H 4.329 0.020 1 1154 164 117 LYS HB2 H 1.666 0.020 2 1155 164 117 LYS HB3 H 1.307 0.020 2 1156 164 117 LYS HG2 H 0.800 0.020 2 1157 164 117 LYS HG3 H 0.252 0.020 2 1158 164 117 LYS HD2 H 1.548 0.020 2 1159 164 117 LYS HD3 H 1.409 0.020 2 1160 164 117 LYS HE2 H 2.758 0.020 1 1161 164 117 LYS HE3 H 2.758 0.020 1 1162 164 117 LYS CA C 54.795 0.400 1 1163 164 117 LYS CB C 35.866 0.400 1 1164 164 117 LYS CG C 25.132 0.400 1 1165 164 117 LYS CD C 29.291 0.400 1 1166 164 117 LYS CE C 42.384 0.400 1 1167 164 117 LYS N N 123.756 0.400 1 1168 165 118 GLY H H 9.070 0.020 1 1169 165 118 GLY HA2 H 4.053 0.020 2 1170 165 118 GLY HA3 H 3.609 0.020 2 1171 165 118 GLY CA C 45.413 0.400 1 1172 165 118 GLY N N 114.817 0.400 1 1173 166 119 GLY H H 6.846 0.020 1 1174 166 119 GLY HA2 H 2.978 0.020 2 1175 166 119 GLY HA3 H 1.859 0.020 2 1176 166 119 GLY CA C 42.697 0.400 1 1177 166 119 GLY N N 106.403 0.400 1 1178 167 120 VAL H H 7.157 0.020 1 1179 167 120 VAL HA H 3.550 0.020 1 1180 167 120 VAL HB H 1.391 0.020 1 1181 167 120 VAL HG1 H 0.386 0.020 2 1182 167 120 VAL HG2 H 0.046 0.020 2 1183 167 120 VAL CA C 61.224 0.400 1 1184 167 120 VAL CB C 32.864 0.400 1 1185 167 120 VAL CG1 C 21.982 0.400 2 1186 167 120 VAL CG2 C 19.684 0.400 2 1187 167 120 VAL N N 112.654 0.400 1 1188 168 121 GLY H H 7.138 0.020 1 1189 168 121 GLY HA2 H 4.552 0.020 2 1190 168 121 GLY HA3 H 3.538 0.020 2 1191 168 121 GLY CA C 43.233 0.400 1 1192 168 121 GLY N N 115.287 0.400 1 1193 169 122 ASN HA H 3.639 0.020 1 1194 169 122 ASN HB2 H 2.170 0.020 2 1195 169 122 ASN HB3 H 0.754 0.020 2 1196 169 122 ASN HD21 H 7.386 0.020 2 1197 169 122 ASN HD22 H 6.966 0.020 2 1198 169 122 ASN CA C 56.109 0.400 1 1199 169 122 ASN CB C 35.856 0.400 1 1200 169 122 ASN ND2 N 111.929 0.400 1 1201 170 123 ALA H H 8.435 0.020 1 1202 170 123 ALA HA H 3.860 0.020 1 1203 170 123 ALA HB H 0.868 0.020 1 1204 170 123 ALA CA C 54.152 0.400 1 1205 170 123 ALA CB C 17.996 0.400 1 1206 170 123 ALA N N 119.228 0.400 1 1207 171 124 TYR H H 6.851 0.020 1 1208 171 124 TYR HA H 4.369 0.020 1 1209 171 124 TYR HB2 H 3.275 0.020 2 1210 171 124 TYR HB3 H 2.050 0.020 2 1211 171 124 TYR HD1 H 6.650 0.020 3 1212 171 124 TYR HD2 H 6.650 0.020 3 1213 171 124 TYR HE1 H 6.572 0.020 3 1214 171 124 TYR HE2 H 6.572 0.020 3 1215 171 124 TYR CA C 57.095 0.400 1 1216 171 124 TYR CB C 39.366 0.400 1 1217 171 124 TYR CD1 C 132.689 0.400 3 1218 171 124 TYR CE1 C 117.806 0.400 3 1219 171 124 TYR N N 113.183 0.400 1 1220 172 125 ALA H H 7.457 0.020 1 1221 172 125 ALA HA H 4.576 0.020 1 1222 172 125 ALA HB H 1.864 0.020 1 1223 172 125 ALA CA C 53.035 0.400 1 1224 172 125 ALA CB C 20.579 0.400 1 1225 172 125 ALA N N 122.505 0.400 1 1226 173 126 GLU H H 8.288 0.020 1 1227 173 126 GLU HA H 4.410 0.020 1 1228 173 126 GLU HB2 H 1.893 0.020 2 1229 173 126 GLU HB3 H 1.761 0.020 2 1230 173 126 GLU HG2 H 2.063 0.020 2 1231 173 126 GLU HG3 H 1.933 0.020 2 1232 173 126 GLU CA C 53.141 0.400 1 1233 173 126 GLU CB C 33.563 0.400 1 1234 173 126 GLU CG C 35.305 0.400 1 1235 173 126 GLU N N 119.226 0.400 1 1236 174 127 ASP H H 7.817 0.020 1 1237 174 127 ASP HA H 3.395 0.020 1 1238 174 127 ASP HB2 H 2.530 0.020 2 1239 174 127 ASP HB3 H 2.149 0.020 2 1240 174 127 ASP CA C 51.568 0.400 1 1241 174 127 ASP CB C 40.840 0.400 1 1242 174 127 ASP N N 121.494 0.400 1 1243 175 128 PRO HA H 4.893 0.020 1 1244 175 128 PRO HB2 H 2.334 0.020 2 1245 175 128 PRO HB3 H 2.211 0.020 2 1246 175 128 PRO HG2 H 2.272 0.020 2 1247 175 128 PRO HG3 H 1.937 0.020 2 1248 175 128 PRO HD2 H 4.568 0.020 2 1249 175 128 PRO HD3 H 3.841 0.020 2 1250 175 128 PRO CA C 62.502 0.400 1 1251 175 128 PRO CB C 32.543 0.400 1 1252 175 128 PRO CG C 26.684 0.400 1 1253 175 128 PRO CD C 49.675 0.400 1 1254 176 129 LYS H H 8.610 0.020 1 1255 176 129 LYS HA H 4.095 0.020 1 1256 176 129 LYS HB2 H 2.239 0.020 2 1257 176 129 LYS HB3 H 1.922 0.020 2 1258 176 129 LYS HG2 H 1.584 0.020 2 1259 176 129 LYS HG3 H 1.479 0.020 2 1260 176 129 LYS HD2 H 1.896 0.020 2 1261 176 129 LYS HD3 H 1.538 0.020 2 1262 176 129 LYS HE2 H 3.062 0.020 1 1263 176 129 LYS HE3 H 3.062 0.020 1 1264 176 129 LYS CA C 61.522 0.400 1 1265 176 129 LYS CB C 30.571 0.400 1 1266 176 129 LYS CG C 25.376 0.400 1 1267 176 129 LYS CD C 28.571 0.400 1 1268 176 129 LYS N N 124.451 0.400 1 1269 177 130 PRO HA H 4.328 0.020 1 1270 177 130 PRO HB2 H 2.289 0.020 2 1271 177 130 PRO HB3 H 1.808 0.020 2 1272 177 130 PRO HG2 H 2.069 0.020 2 1273 177 130 PRO HG3 H 1.902 0.020 2 1274 177 130 PRO HD2 H 3.578 0.020 2 1275 177 130 PRO HD3 H 3.470 0.020 2 1276 177 130 PRO CA C 66.372 0.400 1 1277 177 130 PRO CB C 30.526 0.400 1 1278 177 130 PRO CG C 28.419 0.400 1 1279 177 130 PRO CD C 49.259 0.400 1 1280 178 131 PHE H H 7.184 0.020 1 1281 178 131 PHE HA H 4.194 0.020 1 1282 178 131 PHE HB2 H 3.240 0.020 2 1283 178 131 PHE HB3 H 3.145 0.020 2 1284 178 131 PHE HD1 H 7.114 0.020 3 1285 178 131 PHE HD2 H 7.114 0.020 3 1286 178 131 PHE HE1 H 7.029 0.020 3 1287 178 131 PHE HE2 H 7.029 0.020 3 1288 178 131 PHE HZ H 6.916 0.020 1 1289 178 131 PHE CA C 60.212 0.400 1 1290 178 131 PHE CB C 39.012 0.400 1 1291 178 131 PHE CD1 C 132.000 0.400 3 1292 178 131 PHE CE1 C 130.212 0.400 3 1293 178 131 PHE CZ C 128.253 0.400 1 1294 178 131 PHE N N 117.530 0.400 1 1295 179 132 ILE H H 8.323 0.020 1 1296 179 132 ILE HA H 3.268 0.020 1 1297 179 132 ILE HB H 2.135 0.020 1 1298 179 132 ILE HG12 H 1.917 0.020 2 1299 179 132 ILE HG13 H 1.286 0.020 2 1300 179 132 ILE HG2 H 0.847 0.020 1 1301 179 132 ILE HD1 H 0.932 0.020 1 1302 179 132 ILE CA C 63.484 0.400 1 1303 179 132 ILE CB C 37.087 0.400 1 1304 179 132 ILE CG1 C 28.989 0.400 1 1305 179 132 ILE CG2 C 16.943 0.400 1 1306 179 132 ILE CD1 C 13.873 0.400 1 1307 179 132 ILE N N 121.272 0.400 1 1308 180 133 ASP H H 8.536 0.020 1 1309 180 133 ASP HA H 4.342 0.020 1 1310 180 133 ASP HB2 H 2.657 0.020 1 1311 180 133 ASP HB3 H 2.657 0.020 1 1312 180 133 ASP CA C 56.544 0.400 1 1313 180 133 ASP CB C 40.374 0.400 1 1314 180 133 ASP N N 117.314 0.400 1 1315 181 134 GLN H H 7.169 0.020 1 1316 181 134 GLN HA H 4.334 0.020 1 1317 181 134 GLN HB2 H 2.072 0.020 1 1318 181 134 GLN HB3 H 2.072 0.020 1 1319 181 134 GLN HG2 H 2.573 0.020 2 1320 181 134 GLN HG3 H 2.291 0.020 2 1321 181 134 GLN HE21 H 7.380 0.020 2 1322 181 134 GLN HE22 H 6.600 0.020 2 1323 181 134 GLN CA C 55.082 0.400 1 1324 181 134 GLN CB C 29.119 0.400 1 1325 181 134 GLN CG C 33.846 0.400 1 1326 181 134 GLN N N 114.911 0.400 1 1327 181 134 GLN NE2 N 112.391 0.400 1 1328 182 135 LEU H H 7.383 0.020 1 1329 182 135 LEU HA H 4.237 0.020 1 1330 182 135 LEU HB2 H 1.814 0.020 2 1331 182 135 LEU HB3 H 1.280 0.020 2 1332 182 135 LEU HG H 1.691 0.020 1 1333 182 135 LEU HD1 H 0.467 0.020 2 1334 182 135 LEU HD2 H 0.363 0.020 2 1335 182 135 LEU CA C 53.998 0.400 1 1336 182 135 LEU CB C 38.873 0.400 1 1337 182 135 LEU CG C 25.620 0.400 1 1338 182 135 LEU CD1 C 26.502 0.400 2 1339 182 135 LEU CD2 C 21.775 0.400 2 1340 182 135 LEU N N 122.932 0.400 1 1341 183 136 PRO HA H 4.113 0.020 1 1342 183 136 PRO HB2 H 2.271 0.020 2 1343 183 136 PRO HB3 H 1.702 0.020 2 1344 183 136 PRO HG2 H 2.040 0.020 2 1345 183 136 PRO HG3 H 1.963 0.020 2 1346 183 136 PRO HD2 H 3.742 0.020 2 1347 183 136 PRO HD3 H 3.589 0.020 2 1348 183 136 PRO CA C 66.034 0.400 1 1349 183 136 PRO CB C 31.946 0.400 1 1350 183 136 PRO CG C 27.776 0.400 1 1351 183 136 PRO CD C 50.066 0.400 1 1352 184 137 ASP H H 7.586 0.020 1 1353 184 137 ASP HA H 4.961 0.020 1 1354 184 137 ASP HB2 H 2.590 0.020 2 1355 184 137 ASP HB3 H 2.069 0.020 2 1356 184 137 ASP CA C 52.369 0.400 1 1357 184 137 ASP CB C 41.509 0.400 1 1358 184 137 ASP N N 114.227 0.400 1 1359 185 138 GLY H H 7.638 0.020 1 1360 185 138 GLY HA2 H 4.050 0.020 2 1361 185 138 GLY HA3 H 3.803 0.020 2 1362 185 138 GLY CA C 46.133 0.400 1 1363 185 138 GLY N N 110.238 0.400 1 1364 186 139 GLU H H 8.856 0.020 1 1365 186 139 GLU HA H 3.763 0.020 1 1366 186 139 GLU HB2 H 2.297 0.020 2 1367 186 139 GLU HB3 H 2.128 0.020 2 1368 186 139 GLU HG2 H 2.468 0.020 2 1369 186 139 GLU HG3 H 2.114 0.020 2 1370 186 139 GLU CA C 58.922 0.400 1 1371 186 139 GLU CB C 30.118 0.400 1 1372 186 139 GLU CG C 36.247 0.400 1 1373 186 139 GLU N N 123.135 0.400 1 1374 187 140 ARG H H 7.168 0.020 1 1375 187 140 ARG HA H 3.230 0.020 1 1376 187 140 ARG HB2 H 1.921 0.020 2 1377 187 140 ARG HB3 H 1.774 0.020 2 1378 187 140 ARG HG2 H 1.607 0.020 2 1379 187 140 ARG HG3 H 1.464 0.020 2 1380 187 140 ARG HD2 H 3.219 0.020 2 1381 187 140 ARG HD3 H 3.117 0.020 2 1382 187 140 ARG HE H 7.308 0.020 1 1383 187 140 ARG CA C 57.341 0.400 1 1384 187 140 ARG CB C 28.479 0.400 1 1385 187 140 ARG CG C 28.784 0.400 1 1386 187 140 ARG CD C 43.194 0.400 1 1387 187 140 ARG N N 115.855 0.400 1 1388 187 140 ARG NE N 84.687 0.400 1 1389 188 141 SER H H 7.756 0.020 1 1390 188 141 SER HA H 4.179 0.020 1 1391 188 141 SER HB2 H 3.817 0.020 1 1392 188 141 SER HB3 H 3.817 0.020 1 1393 188 141 SER CA C 61.426 0.400 1 1394 188 141 SER CB C 64.008 0.400 1 1395 188 141 SER N N 115.031 0.400 1 1396 189 142 LEU H H 7.435 0.020 1 1397 189 142 LEU HA H 4.550 0.020 1 1398 189 142 LEU HB2 H 1.378 0.020 1 1399 189 142 LEU HB3 H 1.378 0.020 1 1400 189 142 LEU HG H 1.204 0.020 1 1401 189 142 LEU HD1 H 0.442 0.020 2 1402 189 142 LEU HD2 H 0.409 0.020 2 1403 189 142 LEU CA C 55.197 0.400 1 1404 189 142 LEU CB C 44.577 0.400 1 1405 189 142 LEU CG C 28.038 0.400 1 1406 189 142 LEU CD1 C 25.869 0.400 2 1407 189 142 LEU CD2 C 25.004 0.400 2 1408 189 142 LEU N N 118.165 0.400 1 1409 190 143 TYR H H 6.510 0.020 1 1410 190 143 TYR HA H 5.394 0.020 1 1411 190 143 TYR HB2 H 2.701 0.020 2 1412 190 143 TYR HB3 H 2.620 0.020 2 1413 190 143 TYR HD1 H 6.379 0.020 3 1414 190 143 TYR HD2 H 6.379 0.020 3 1415 190 143 TYR HE1 H 6.386 0.020 3 1416 190 143 TYR HE2 H 6.386 0.020 3 1417 190 143 TYR CA C 55.267 0.400 1 1418 190 143 TYR CB C 40.568 0.400 1 1419 190 143 TYR CD1 C 134.060 0.400 3 1420 190 143 TYR CE1 C 116.921 0.400 3 1421 190 143 TYR N N 111.933 0.400 1 1422 191 144 ASP H H 7.935 0.020 1 1423 191 144 ASP HA H 5.034 0.020 1 1424 191 144 ASP HB2 H 2.817 0.020 2 1425 191 144 ASP HB3 H 2.128 0.020 2 1426 191 144 ASP CA C 52.929 0.400 1 1427 191 144 ASP CB C 43.226 0.400 1 1428 191 144 ASP N N 120.803 0.400 1 1429 192 145 LEU H H 7.789 0.020 1 1430 192 145 LEU HA H 4.326 0.020 1 1431 192 145 LEU HB2 H 1.740 0.020 2 1432 192 145 LEU HB3 H 1.519 0.020 2 1433 192 145 LEU HG H 1.676 0.020 1 1434 192 145 LEU HD1 H 0.860 0.020 2 1435 192 145 LEU HD2 H 0.890 0.020 2 1436 192 145 LEU CA C 56.879 0.400 1 1437 192 145 LEU CB C 45.849 0.400 1 1438 192 145 LEU CG C 27.598 0.400 1 1439 192 145 LEU CD1 C 25.390 0.400 2 1440 192 145 LEU CD2 C 24.820 0.400 2 1441 192 145 LEU N N 128.967 0.400 1 stop_ save_