data_26851 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, 13C backbone resonance assignments of human soluble catechol O-methyltransferase in complex with 3,5-dinitrocatechol and Sinefungin ; _BMRB_accession_number 26851 _BMRB_flat_file_name bmr26851.str _Entry_type original _Submission_date 2016-07-13 _Accession_date 2016-07-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 15N, 13C backbone assignments for human catechol O-methyltransferase in complex with Sinefungin and 3,5-dinitrocatechol.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Baxter Nicola J. . 2 Czarnota Sylwia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 204 "13C chemical shifts" 639 "15N chemical shifts" 204 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-22 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26848 'COMT monomer, SAM, DNC, Mg' stop_ _Original_release_date 2016-08-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Equatorial Active Site Compaction and Electrostatic Reorganization in Catechol- ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31080692 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Czarnota Sylwia . . 2 Johannissen Linus O. . 3 Baxter Nicola J. . 4 Rummel Felix . . 5 Wilson Alex L. . 6 Cliff Matthew J. . 7 Levy Colin W. . 8 Scrutton Nigel S. . 9 Waltho Jonathan P. . 10 Hay Sam . . stop_ _Journal_abbreviation 'ACS Catal.' _Journal_name_full 'ACS catalysis' _Journal_volume 9 _Journal_issue 5 _Journal_ISSN 2155-5435 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4394 _Page_last 4401 _Year 2019 _Details . loop_ _Keyword S-adenosyl-L-methionine Sinefungin 'backbone resonance assignment' enzyme 'transverse relaxation optimized spectroscopy' 'triple labelled protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'COMT monomer, Sinefungin, DNC, Mg' _Enzyme_commission_number 'EC. 2. 1. 1. 6' loop_ _Mol_system_component_name _Mol_label COMT $COMT Sinefungin $entity_SFG DNC $entity_DNC Mg $entity_MG stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Complex of COMT with DNC, Sinefungin and magnesium ion' save_ ######################## # Monomeric polymers # ######################## save_COMT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common COMT _Molecular_mass 26066 _Mol_thiol_state 'all free' loop_ _Biological_function 'methyltransferase enzyme, inactivates catecholamine neurotransmitters' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 233 _Mol_residue_sequence ; MHHHHHHENLYFQGDTKEQR ILNHVLQHAEPGNAQSVLEA IDTYCEQKEWAMNVGDKKGK IVDAVIQEHQPSVLLELGAY CGYSAVRMARLLSPGARLIT IEINPDCAAITQRMVDFAGV KDKVTLVVGASQDIIPQLKK KYDVDTLDMVFLDHWKDRYL PDTLLLEECGLLRKGTVLLA DNVICPGAPDFLAHVRGSSC FECTHYQSFLEYREVVDGLE KAIYKGPGSEAGP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -11 MET 2 -10 HIS 3 -9 HIS 4 -8 HIS 5 -7 HIS 6 -6 HIS 7 -5 HIS 8 -4 GLU 9 -3 ASN 10 -2 LEU 11 -1 TYR 12 0 PHE 13 1 GLN 14 2 GLY 15 3 ASP 16 4 THR 17 5 LYS 18 6 GLU 19 7 GLN 20 8 ARG 21 9 ILE 22 10 LEU 23 11 ASN 24 12 HIS 25 13 VAL 26 14 LEU 27 15 GLN 28 16 HIS 29 17 ALA 30 18 GLU 31 19 PRO 32 20 GLY 33 21 ASN 34 22 ALA 35 23 GLN 36 24 SER 37 25 VAL 38 26 LEU 39 27 GLU 40 28 ALA 41 29 ILE 42 30 ASP 43 31 THR 44 32 TYR 45 33 CYS 46 34 GLU 47 35 GLN 48 36 LYS 49 37 GLU 50 38 TRP 51 39 ALA 52 40 MET 53 41 ASN 54 42 VAL 55 43 GLY 56 44 ASP 57 45 LYS 58 46 LYS 59 47 GLY 60 48 LYS 61 49 ILE 62 50 VAL 63 51 ASP 64 52 ALA 65 53 VAL 66 54 ILE 67 55 GLN 68 56 GLU 69 57 HIS 70 58 GLN 71 59 PRO 72 60 SER 73 61 VAL 74 62 LEU 75 63 LEU 76 64 GLU 77 65 LEU 78 66 GLY 79 67 ALA 80 68 TYR 81 69 CYS 82 70 GLY 83 71 TYR 84 72 SER 85 73 ALA 86 74 VAL 87 75 ARG 88 76 MET 89 77 ALA 90 78 ARG 91 79 LEU 92 80 LEU 93 81 SER 94 82 PRO 95 83 GLY 96 84 ALA 97 85 ARG 98 86 LEU 99 87 ILE 100 88 THR 101 89 ILE 102 90 GLU 103 91 ILE 104 92 ASN 105 93 PRO 106 94 ASP 107 95 CYS 108 96 ALA 109 97 ALA 110 98 ILE 111 99 THR 112 100 GLN 113 101 ARG 114 102 MET 115 103 VAL 116 104 ASP 117 105 PHE 118 106 ALA 119 107 GLY 120 108 VAL 121 109 LYS 122 110 ASP 123 111 LYS 124 112 VAL 125 113 THR 126 114 LEU 127 115 VAL 128 116 VAL 129 117 GLY 130 118 ALA 131 119 SER 132 120 GLN 133 121 ASP 134 122 ILE 135 123 ILE 136 124 PRO 137 125 GLN 138 126 LEU 139 127 LYS 140 128 LYS 141 129 LYS 142 130 TYR 143 131 ASP 144 132 VAL 145 133 ASP 146 134 THR 147 135 LEU 148 136 ASP 149 137 MET 150 138 VAL 151 139 PHE 152 140 LEU 153 141 ASP 154 142 HIS 155 143 TRP 156 144 LYS 157 145 ASP 158 146 ARG 159 147 TYR 160 148 LEU 161 149 PRO 162 150 ASP 163 151 THR 164 152 LEU 165 153 LEU 166 154 LEU 167 155 GLU 168 156 GLU 169 157 CYS 170 158 GLY 171 159 LEU 172 160 LEU 173 161 ARG 174 162 LYS 175 163 GLY 176 164 THR 177 165 VAL 178 166 LEU 179 167 LEU 180 168 ALA 181 169 ASP 182 170 ASN 183 171 VAL 184 172 ILE 185 173 CYS 186 174 PRO 187 175 GLY 188 176 ALA 189 177 PRO 190 178 ASP 191 179 PHE 192 180 LEU 193 181 ALA 194 182 HIS 195 183 VAL 196 184 ARG 197 185 GLY 198 186 SER 199 187 SER 200 188 CYS 201 189 PHE 202 190 GLU 203 191 CYS 204 192 THR 205 193 HIS 206 194 TYR 207 195 GLN 208 196 SER 209 197 PHE 210 198 LEU 211 199 GLU 212 200 TYR 213 201 ARG 214 202 GLU 215 203 VAL 216 204 VAL 217 205 ASP 218 206 GLY 219 207 LEU 220 208 GLU 221 209 LYS 222 210 ALA 223 211 ILE 224 212 TYR 225 213 LYS 226 214 GLY 227 215 PRO 228 216 GLY 229 217 SER 230 218 GLU 231 219 ALA 232 220 GLY 233 221 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_SFG _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common SINEFUNGIN _BMRB_code SFG _PDB_code SFG _Molecular_mass 381.387 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? NE NE N . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HD HD H . 0 . ? HNE1 HNE1 H . 0 . ? HNE2 HNE2 H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 H . 0 . ? H2 H2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N HN1 ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CG CD ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CD NE ? ? SING CD C5' ? ? SING CD HD ? ? SING NE HNE1 ? ? SING NE HNE2 ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? SING C6 N6 ? ? DOUB C6 N1 ? ? SING N6 HN61 ? ? SING N6 HN62 ? ? SING N1 C2 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? stop_ save_ save_DNC _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 3,5-DINITROCATECHOL _BMRB_code DNC _PDB_code DNC _Molecular_mass 200.106 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? C3 C3 C . 0 . ? N1 N1 N . 1 . ? O3 O3 O . -1 . ? O4 O4 O . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? N2 N2 N . 1 . ? O5 O5 O . -1 . ? O6 O6 O . 0 . ? C6 C6 C . 0 . ? HO1 HO1 H . 0 . ? HO2 HO2 H . 0 . ? H4 H4 H . 0 . ? H6 H6 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 O1 ? ? DOUB C1 C2 ? ? SING C1 C6 ? ? SING O1 HO1 ? ? SING C2 O2 ? ? SING C2 C3 ? ? SING O2 HO2 ? ? SING C3 N1 ? ? DOUB C3 C4 ? ? SING N1 O3 ? ? DOUB N1 O4 ? ? SING C4 C5 ? ? SING C4 H4 ? ? SING C5 N2 ? ? DOUB C5 C6 ? ? SING N2 O5 ? ? DOUB N2 O6 ? ? SING C6 H6 ? ? stop_ save_ save_MG _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'MAGNESIUM ION' _BMRB_code MG _PDB_code MG _Molecular_mass 24.305 _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 MG MG MG . 2 . ? stop_ 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 $COMT Human 9606 Eukaryota Metazoa Homo sapiens sCOMT 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 $COMT 'recombinant technology' . Escherichia coli BL21(DE3) pET21a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Sample was perdeuterated and then back exchanged.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $COMT 0.5 mM '[U-99% 13C; U-99% 15N]' $entity_SFG 5 mM 'natural abundance' $entity_DNC 5 mM 'natural abundance' $entity_MG 2.5 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' TRIS 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_Felix _Saveframe_category software _Name Felix _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'NMR spectrometer with TCI cryoprobe equipped with Z gradients' save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HN(CO)CACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_TROSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TROSY' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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' 100 . mM pH 7.5 . 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 'TROSY offset.' loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CACB' '3D HN(CA)CO' '3D 1H-15N TROSY' '3D HN(CO)CA' 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 COMT _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 9 ASN C C 172.361 0.050 1 2 -3 9 ASN CA C 50.129 0.050 1 3 -3 9 ASN CB C 35.422 0.050 1 4 -2 10 LEU H H 7.904 0.005 1 5 -2 10 LEU C C 174.128 0.050 1 6 -2 10 LEU CA C 52.313 0.050 1 7 -2 10 LEU CB C 38.455 0.050 1 8 -2 10 LEU N N 122.364 0.050 1 9 -1 11 TYR H H 7.776 0.005 1 10 -1 11 TYR C C 172.919 0.050 1 11 -1 11 TYR CA C 54.660 0.050 1 12 -1 11 TYR CB C 35.031 0.050 1 13 -1 11 TYR N N 119.595 0.050 1 14 0 12 PHE H H 7.986 0.005 1 15 0 12 PHE C C 172.807 0.050 1 16 0 12 PHE CA C 54.459 0.050 1 17 0 12 PHE CB C 36.050 0.050 1 18 0 12 PHE N N 121.515 0.050 1 19 1 13 GLN H H 8.218 0.005 1 20 1 13 GLN C C 173.405 0.050 1 21 1 13 GLN CA C 53.846 0.050 1 22 1 13 GLN CB C 26.544 0.050 1 23 1 13 GLN N N 121.918 0.050 1 24 2 14 GLY H H 5.578 0.005 1 25 2 14 GLY C C 171.747 0.050 1 26 2 14 GLY CA C 41.485 0.050 1 27 2 14 GLY N N 102.152 0.050 1 28 3 15 ASP C C 173.186 0.050 1 29 3 15 ASP CA C 51.485 0.050 1 30 3 15 ASP CB C 37.989 0.050 1 31 4 16 THR H H 7.311 0.005 1 32 4 16 THR C C 171.999 0.050 1 33 4 16 THR CA C 55.745 0.050 1 34 4 16 THR CB C 69.338 0.050 1 35 4 16 THR N N 108.861 0.050 1 36 5 17 LYS H H 8.887 0.005 1 37 5 17 LYS C C 174.029 0.050 1 38 5 17 LYS CA C 56.317 0.050 1 39 5 17 LYS CB C 28.471 0.050 1 40 5 17 LYS N N 123.753 0.050 1 41 6 18 GLU H H 7.975 0.005 1 42 6 18 GLU C C 175.060 0.050 1 43 6 18 GLU CA C 58.758 0.050 1 44 6 18 GLU CB C 24.267 0.050 1 45 6 18 GLU N N 115.255 0.050 1 46 7 19 GLN H H 7.333 0.005 1 47 7 19 GLN C C 175.767 0.050 1 48 7 19 GLN CA C 55.358 0.050 1 49 7 19 GLN CB C 25.250 0.050 1 50 7 19 GLN N N 117.277 0.050 1 51 8 20 ARG H H 7.948 0.005 1 52 8 20 ARG C C 177.186 0.050 1 53 8 20 ARG CA C 57.801 0.050 1 54 8 20 ARG CB C 26.621 0.050 1 55 8 20 ARG N N 119.961 0.050 1 56 9 21 ILE H H 8.042 0.005 1 57 9 21 ILE C C 174.579 0.050 1 58 9 21 ILE CA C 62.785 0.050 1 59 9 21 ILE CB C 34.291 0.050 1 60 9 21 ILE N N 122.183 0.050 1 61 10 22 LEU H H 7.282 0.005 1 62 10 22 LEU C C 174.919 0.050 1 63 10 22 LEU CA C 55.126 0.050 1 64 10 22 LEU CB C 36.769 0.050 1 65 10 22 LEU N N 118.766 0.050 1 66 11 23 ASN H H 8.590 0.005 1 67 11 23 ASN C C 174.918 0.050 1 68 11 23 ASN CA C 52.772 0.050 1 69 11 23 ASN CB C 34.312 0.050 1 70 11 23 ASN N N 116.514 0.050 1 71 12 24 HIS H H 7.768 0.005 1 72 12 24 HIS C C 175.632 0.050 1 73 12 24 HIS CA C 58.099 0.050 1 74 12 24 HIS CB C 27.515 0.050 1 75 12 24 HIS N N 120.595 0.050 1 76 13 25 VAL H H 7.684 0.005 1 77 13 25 VAL C C 174.565 0.050 1 78 13 25 VAL CA C 64.215 0.050 1 79 13 25 VAL CB C 28.208 0.050 1 80 13 25 VAL N N 120.932 0.050 1 81 14 26 LEU H H 8.161 0.005 1 82 14 26 LEU C C 177.077 0.050 1 83 14 26 LEU CA C 53.994 0.050 1 84 14 26 LEU CB C 37.149 0.050 1 85 14 26 LEU N N 115.924 0.050 1 86 15 27 GLN H H 7.271 0.005 1 87 15 27 GLN C C 174.174 0.050 1 88 15 27 GLN CA C 53.691 0.050 1 89 15 27 GLN CB C 26.338 0.050 1 90 15 27 GLN N N 114.877 0.050 1 91 16 28 HIS H H 7.556 0.005 1 92 16 28 HIS C C 172.919 0.050 1 93 16 28 HIS CA C 55.107 0.050 1 94 16 28 HIS CB C 28.485 0.050 1 95 16 28 HIS N N 114.893 0.050 1 96 17 29 ALA H H 8.807 0.005 1 97 17 29 ALA C C 172.363 0.050 1 98 17 29 ALA CA C 48.042 0.050 1 99 17 29 ALA CB C 17.500 0.050 1 100 17 29 ALA N N 123.713 0.050 1 101 18 30 GLU H H 8.477 0.005 1 102 18 30 GLU C C 170.330 0.050 1 103 18 30 GLU CA C 49.552 0.050 1 104 18 30 GLU CB C 27.284 0.050 1 105 18 30 GLU N N 122.140 0.050 1 106 19 31 PRO C C 175.816 0.050 1 107 19 31 PRO CA C 59.761 0.050 1 108 19 31 PRO CB C 27.550 0.050 1 109 20 32 GLY H H 8.114 0.005 1 110 20 32 GLY C C 169.412 0.050 1 111 20 32 GLY CA C 42.248 0.050 1 112 20 32 GLY N N 110.209 0.050 1 113 21 33 ASN H H 7.491 0.005 1 114 21 33 ASN C C 172.284 0.050 1 115 21 33 ASN CA C 47.599 0.050 1 116 21 33 ASN CB C 34.993 0.050 1 117 21 33 ASN N N 118.427 0.050 1 118 22 34 ALA H H 8.373 0.005 1 119 22 34 ALA C C 175.778 0.050 1 120 22 34 ALA CA C 52.892 0.050 1 121 22 34 ALA CB C 14.969 0.050 1 122 22 34 ALA N N 127.768 0.050 1 123 23 35 GLN H H 8.106 0.005 1 124 23 35 GLN C C 174.778 0.050 1 125 23 35 GLN CA C 55.953 0.050 1 126 23 35 GLN CB C 24.355 0.050 1 127 23 35 GLN N N 116.831 0.050 1 128 24 36 SER H H 7.431 0.005 1 129 24 36 SER C C 175.302 0.050 1 130 24 36 SER CA C 57.578 0.050 1 131 24 36 SER CB C 59.619 0.050 1 132 24 36 SER N N 114.081 0.050 1 133 25 37 VAL H H 7.575 0.005 1 134 25 37 VAL C C 174.065 0.050 1 135 25 37 VAL CA C 64.168 0.050 1 136 25 37 VAL CB C 27.886 0.050 1 137 25 37 VAL N N 122.952 0.050 1 138 26 38 LEU H H 7.759 0.005 1 139 26 38 LEU C C 175.747 0.050 1 140 26 38 LEU CA C 55.032 0.050 1 141 26 38 LEU CB C 37.020 0.050 1 142 26 38 LEU N N 117.857 0.050 1 143 27 39 GLU H H 8.053 0.005 1 144 27 39 GLU C C 177.284 0.050 1 145 27 39 GLU CA C 55.872 0.050 1 146 27 39 GLU CB C 26.023 0.050 1 147 27 39 GLU N N 116.297 0.050 1 148 28 40 ALA H H 8.148 0.005 1 149 28 40 ALA C C 176.659 0.050 1 150 28 40 ALA CA C 52.157 0.050 1 151 28 40 ALA CB C 15.076 0.050 1 152 28 40 ALA N N 123.608 0.050 1 153 29 41 ILE H H 8.106 0.005 1 154 29 41 ILE C C 174.745 0.050 1 155 29 41 ILE CA C 63.647 0.050 1 156 29 41 ILE CB C 34.577 0.050 1 157 29 41 ILE N N 118.580 0.050 1 158 30 42 ASP H H 8.732 0.005 1 159 30 42 ASP C C 176.125 0.050 1 160 30 42 ASP CA C 55.047 0.050 1 161 30 42 ASP CB C 36.500 0.050 1 162 30 42 ASP N N 118.327 0.050 1 163 31 43 THR H H 8.307 0.005 1 164 31 43 THR C C 175.919 0.050 1 165 31 43 THR CA C 63.103 0.050 1 166 31 43 THR CB C 65.555 0.050 1 167 31 43 THR N N 115.837 0.050 1 168 32 44 TYR H H 7.945 0.005 1 169 32 44 TYR C C 176.202 0.050 1 170 32 44 TYR CA C 61.981 0.050 1 171 32 44 TYR CB C 32.445 0.050 1 172 32 44 TYR N N 120.809 0.050 1 173 33 45 CYS H H 8.452 0.005 1 174 33 45 CYS C C 175.212 0.050 1 175 33 45 CYS CA C 55.634 0.050 1 176 33 45 CYS CB C 25.028 0.050 1 177 33 45 CYS N N 118.639 0.050 1 178 34 46 GLU H H 7.894 0.005 1 179 34 46 GLU C C 175.697 0.050 1 180 34 46 GLU CA C 55.580 0.050 1 181 34 46 GLU CB C 26.118 0.050 1 182 34 46 GLU N N 118.441 0.050 1 183 35 47 GLN H H 7.590 0.005 1 184 35 47 GLN C C 174.318 0.050 1 185 35 47 GLN CA C 54.257 0.050 1 186 35 47 GLN CB C 26.564 0.050 1 187 35 47 GLN N N 113.299 0.050 1 188 36 48 LYS H H 8.089 0.005 1 189 36 48 LYS C C 173.406 0.050 1 190 36 48 LYS CA C 53.837 0.050 1 191 36 48 LYS CB C 28.686 0.050 1 192 36 48 LYS N N 117.922 0.050 1 193 37 49 GLU H H 6.424 0.005 1 194 37 49 GLU C C 168.982 0.050 1 195 37 49 GLU CA C 52.212 0.050 1 196 37 49 GLU CB C 29.849 0.050 1 197 37 49 GLU N N 116.044 0.050 1 198 38 50 TRP H H 8.161 0.005 1 199 38 50 TRP C C 172.589 0.050 1 200 38 50 TRP CA C 58.350 0.050 1 201 38 50 TRP CB C 26.204 0.050 1 202 38 50 TRP N N 123.609 0.050 1 203 39 51 ALA H H 5.665 0.005 1 204 39 51 ALA C C 173.565 0.050 1 205 39 51 ALA CA C 47.669 0.050 1 206 39 51 ALA CB C 20.122 0.050 1 207 39 51 ALA N N 124.757 0.050 1 208 40 52 MET H H 6.849 0.005 1 209 40 52 MET C C 175.004 0.050 1 210 40 52 MET CA C 52.067 0.050 1 211 40 52 MET CB C 26.263 0.050 1 212 40 52 MET N N 114.852 0.050 1 213 41 53 ASN H H 7.322 0.005 1 214 41 53 ASN C C 172.661 0.050 1 215 41 53 ASN CA C 48.919 0.050 1 216 41 53 ASN CB C 35.519 0.050 1 217 41 53 ASN N N 123.312 0.050 1 218 42 54 VAL H H 10.001 0.005 1 219 42 54 VAL C C 173.393 0.050 1 220 42 54 VAL CA C 62.347 0.050 1 221 42 54 VAL CB C 27.654 0.050 1 222 42 54 VAL N N 121.308 0.050 1 223 44 56 ASP C C 175.491 0.050 1 224 45 57 LYS H H 7.963 0.005 1 225 45 57 LYS C C 172.242 0.050 1 226 45 57 LYS CA C 54.952 0.050 1 227 45 57 LYS CB C 26.030 0.050 1 228 45 57 LYS N N 115.356 0.050 1 229 46 58 LYS H H 8.677 0.005 1 230 46 58 LYS C C 169.579 0.050 1 231 46 58 LYS CA C 52.494 0.050 1 232 46 58 LYS CB C 24.317 0.050 1 233 46 58 LYS N N 117.180 0.050 1 234 47 59 GLY C C 172.167 0.050 1 235 47 59 GLY CA C 43.780 0.050 1 236 48 60 LYS H H 7.267 0.005 1 237 48 60 LYS C C 176.935 0.050 1 238 48 60 LYS CA C 56.322 0.050 1 239 48 60 LYS CB C 28.777 0.050 1 240 48 60 LYS N N 120.599 0.050 1 241 49 61 ILE H H 6.996 0.005 1 242 49 61 ILE C C 174.410 0.050 1 243 49 61 ILE CA C 61.038 0.050 1 244 49 61 ILE CB C 33.186 0.050 1 245 49 61 ILE N N 122.237 0.050 1 246 50 62 VAL H H 7.368 0.005 1 247 50 62 VAL C C 174.877 0.050 1 248 50 62 VAL CA C 64.066 0.050 1 249 50 62 VAL CB C 27.208 0.050 1 250 50 62 VAL N N 120.068 0.050 1 251 51 63 ASP H H 8.405 0.005 1 252 51 63 ASP C C 174.928 0.050 1 253 51 63 ASP CA C 53.409 0.050 1 254 51 63 ASP CB C 36.779 0.050 1 255 51 63 ASP N N 117.045 0.050 1 256 52 64 ALA H H 7.158 0.005 1 257 52 64 ALA C C 178.166 0.050 1 258 52 64 ALA CA C 51.676 0.050 1 259 52 64 ALA CB C 14.421 0.050 1 260 52 64 ALA N N 121.341 0.050 1 261 53 65 VAL C C 173.071 0.050 1 262 53 65 VAL CA C 64.104 0.050 1 263 54 66 ILE H H 7.713 0.005 1 264 54 66 ILE C C 175.609 0.050 1 265 54 66 ILE CA C 59.840 0.050 1 266 54 66 ILE CB C 34.589 0.050 1 267 54 66 ILE N N 123.103 0.050 1 268 55 67 GLN H H 8.318 0.005 1 269 55 67 GLN C C 172.367 0.050 1 270 55 67 GLN CA C 57.077 0.050 1 271 55 67 GLN CB C 23.579 0.050 1 272 55 67 GLN N N 118.187 0.050 1 273 56 68 GLU H H 7.595 0.005 1 274 56 68 GLU C C 175.764 0.050 1 275 56 68 GLU CA C 55.517 0.050 1 276 56 68 GLU CB C 26.852 0.050 1 277 56 68 GLU N N 117.830 0.050 1 278 57 69 HIS H H 8.530 0.005 1 279 57 69 HIS C C 175.304 0.050 1 280 57 69 HIS CA C 56.539 0.050 1 281 57 69 HIS CB C 30.600 0.050 1 282 57 69 HIS N N 115.439 0.050 1 283 59 71 PRO C C 172.873 0.050 1 284 59 71 PRO CA C 59.893 0.050 1 285 59 71 PRO CB C 30.061 0.050 1 286 60 72 SER H H 8.715 0.005 1 287 60 72 SER C C 171.689 0.050 1 288 60 72 SER CA C 56.885 0.050 1 289 60 72 SER CB C 60.996 0.050 1 290 60 72 SER N N 116.466 0.050 1 291 61 73 VAL H H 8.665 0.005 1 292 61 73 VAL C C 171.479 0.050 1 293 61 73 VAL CA C 59.728 0.050 1 294 61 73 VAL CB C 29.537 0.050 1 295 61 73 VAL N N 123.234 0.050 1 296 62 74 LEU H H 8.842 0.005 1 297 62 74 LEU C C 170.644 0.050 1 298 62 74 LEU CA C 50.842 0.050 1 299 62 74 LEU CB C 42.873 0.050 1 300 62 74 LEU N N 132.244 0.050 1 301 63 75 LEU H H 8.541 0.005 1 302 63 75 LEU C C 170.559 0.050 1 303 63 75 LEU CA C 49.200 0.050 1 304 63 75 LEU CB C 43.597 0.050 1 305 63 75 LEU N N 125.129 0.050 1 306 64 76 GLU H H 9.759 0.005 1 307 64 76 GLU C C 170.428 0.050 1 308 64 76 GLU CA C 51.264 0.050 1 309 64 76 GLU CB C 29.604 0.050 1 310 64 76 GLU N N 129.271 0.050 1 311 65 77 LEU H H 8.208 0.005 1 312 65 77 LEU C C 169.682 0.050 1 313 65 77 LEU CA C 49.408 0.050 1 314 65 77 LEU CB C 34.423 0.050 1 315 65 77 LEU N N 125.225 0.050 1 316 66 78 GLY H H 7.903 0.005 1 317 66 78 GLY C C 168.215 0.050 1 318 66 78 GLY CA C 43.479 0.050 1 319 66 78 GLY N N 109.988 0.050 1 320 67 79 ALA H H 7.532 0.005 1 321 67 79 ALA C C 178.133 0.050 1 322 67 79 ALA CA C 50.856 0.050 1 323 67 79 ALA CB C 18.241 0.050 1 324 67 79 ALA N N 132.174 0.050 1 325 68 80 TYR H H 9.282 0.005 1 326 68 80 TYR C C 168.915 0.050 1 327 68 80 TYR CA C 57.025 0.050 1 328 68 80 TYR CB C 32.373 0.050 1 329 68 80 TYR N N 120.089 0.050 1 330 69 81 CYS H H 8.652 0.005 1 331 69 81 CYS C C 170.512 0.050 1 332 69 81 CYS CA C 56.472 0.050 1 333 69 81 CYS CB C 24.573 0.050 1 334 69 81 CYS N N 120.757 0.050 1 335 70 82 GLY H H 7.793 0.005 1 336 70 82 GLY C C 171.746 0.050 1 337 70 82 GLY CA C 42.251 0.050 1 338 70 82 GLY N N 104.502 0.050 1 339 71 83 TYR H H 8.592 0.005 1 340 71 83 TYR C C 173.924 0.050 1 341 71 83 TYR CA C 60.130 0.050 1 342 71 83 TYR CB C 33.363 0.050 1 343 71 83 TYR N N 120.878 0.050 1 344 72 84 SER H H 8.318 0.005 1 345 72 84 SER C C 174.075 0.050 1 346 72 84 SER CA C 58.670 0.050 1 347 72 84 SER CB C 57.065 0.050 1 348 72 84 SER N N 114.362 0.050 1 349 73 85 ALA H H 9.140 0.005 1 350 73 85 ALA C C 177.206 0.050 1 351 73 85 ALA CA C 52.303 0.050 1 352 73 85 ALA CB C 13.112 0.050 1 353 73 85 ALA N N 129.217 0.050 1 354 74 86 VAL H H 8.145 0.005 1 355 74 86 VAL C C 174.683 0.050 1 356 74 86 VAL CA C 63.988 0.050 1 357 74 86 VAL CB C 28.010 0.050 1 358 74 86 VAL N N 117.484 0.050 1 359 75 87 ARG H H 7.925 0.005 1 360 75 87 ARG C C 172.822 0.050 1 361 75 87 ARG CA C 52.522 0.050 1 362 75 87 ARG CB C 27.482 0.050 1 363 75 87 ARG N N 120.299 0.050 1 364 76 88 MET C C 175.300 0.050 1 365 77 89 ALA H H 8.480 0.005 1 366 77 89 ALA C C 177.986 0.050 1 367 77 89 ALA CA C 51.795 0.050 1 368 77 89 ALA CB C 14.281 0.050 1 369 77 89 ALA N N 118.245 0.050 1 370 78 90 ARG H H 7.470 0.005 1 371 78 90 ARG C C 173.019 0.050 1 372 78 90 ARG CA C 53.923 0.050 1 373 78 90 ARG CB C 23.864 0.050 1 374 78 90 ARG N N 114.707 0.050 1 375 79 91 LEU H H 7.051 0.005 1 376 79 91 LEU C C 174.660 0.050 1 377 79 91 LEU CA C 50.977 0.050 1 378 79 91 LEU CB C 39.981 0.050 1 379 79 91 LEU N N 119.207 0.050 1 380 80 92 LEU H H 6.908 0.005 1 381 80 92 LEU C C 174.288 0.050 1 382 80 92 LEU CA C 51.191 0.050 1 383 80 92 LEU CB C 38.021 0.050 1 384 80 92 LEU N N 118.762 0.050 1 385 81 93 SER H H 8.210 0.005 1 386 81 93 SER C C 174.275 0.050 1 387 81 93 SER CA C 54.495 0.050 1 388 81 93 SER CB C 59.037 0.050 1 389 81 93 SER N N 118.973 0.050 1 390 83 95 GLY C C 171.494 0.050 1 391 83 95 GLY CA C 41.889 0.050 1 392 84 96 ALA H H 7.676 0.005 1 393 84 96 ALA C C 173.567 0.050 1 394 84 96 ALA CA C 48.892 0.050 1 395 84 96 ALA CB C 19.092 0.050 1 396 84 96 ALA N N 124.268 0.050 1 397 85 97 ARG H H 8.557 0.005 1 398 85 97 ARG C C 169.695 0.050 1 399 85 97 ARG CA C 52.276 0.050 1 400 85 97 ARG CB C 30.870 0.050 1 401 85 97 ARG N N 117.262 0.050 1 402 86 98 LEU H H 8.531 0.005 1 403 86 98 LEU C C 172.256 0.050 1 404 86 98 LEU CA C 50.323 0.050 1 405 86 98 LEU CB C 40.521 0.050 1 406 86 98 LEU N N 125.200 0.050 1 407 87 99 ILE H H 9.027 0.005 1 408 87 99 ILE C C 170.935 0.050 1 409 87 99 ILE CA C 56.837 0.050 1 410 87 99 ILE CB C 35.947 0.050 1 411 87 99 ILE N N 129.646 0.050 1 412 88 100 THR H H 8.820 0.005 1 413 88 100 THR C C 168.808 0.050 1 414 88 100 THR CA C 54.856 0.050 1 415 88 100 THR CB C 65.174 0.050 1 416 88 100 THR N N 124.410 0.050 1 417 89 101 ILE H H 7.998 0.005 1 418 89 101 ILE C C 171.962 0.050 1 419 89 101 ILE CA C 56.629 0.050 1 420 89 101 ILE CB C 35.989 0.050 1 421 89 101 ILE N N 127.287 0.050 1 422 90 102 GLU H H 8.411 0.005 1 423 90 102 GLU C C 171.120 0.050 1 424 90 102 GLU CA C 50.328 0.050 1 425 90 102 GLU CB C 29.583 0.050 1 426 90 102 GLU N N 126.912 0.050 1 427 91 103 ILE H H 6.487 0.005 1 428 91 103 ILE C C 171.017 0.050 1 429 91 103 ILE CA C 59.562 0.050 1 430 91 103 ILE CB C 36.241 0.050 1 431 91 103 ILE N N 129.563 0.050 1 432 92 104 ASN H H 9.484 0.005 1 433 92 104 ASN C C 172.045 0.050 1 434 92 104 ASN CA C 47.364 0.050 1 435 92 104 ASN CB C 36.419 0.050 1 436 92 104 ASN N N 124.355 0.050 1 437 93 105 PRO C C 176.053 0.050 1 438 93 105 PRO CA C 61.816 0.050 1 439 93 105 PRO CB C 28.539 0.050 1 440 94 106 ASP H H 7.853 0.005 1 441 94 106 ASP C C 176.783 0.050 1 442 94 106 ASP CA C 54.365 0.050 1 443 94 106 ASP CB C 36.508 0.050 1 444 94 106 ASP N N 119.857 0.050 1 445 95 107 CYS H H 7.411 0.005 1 446 95 107 CYS C C 173.840 0.050 1 447 95 107 CYS CA C 59.827 0.050 1 448 95 107 CYS CB C 22.695 0.050 1 449 95 107 CYS N N 118.921 0.050 1 450 96 108 ALA H H 8.501 0.005 1 451 96 108 ALA C C 175.137 0.050 1 452 96 108 ALA CA C 52.168 0.050 1 453 96 108 ALA CB C 15.658 0.050 1 454 96 108 ALA N N 122.932 0.050 1 455 97 109 ALA H H 7.440 0.005 1 456 97 109 ALA C C 178.144 0.050 1 457 97 109 ALA CA C 51.957 0.050 1 458 97 109 ALA CB C 14.334 0.050 1 459 97 109 ALA N N 118.668 0.050 1 460 98 110 ILE H H 7.037 0.005 1 461 98 110 ILE C C 174.598 0.050 1 462 98 110 ILE CA C 60.969 0.050 1 463 98 110 ILE CB C 33.102 0.050 1 464 98 110 ILE N N 119.929 0.050 1 465 99 111 THR H H 8.560 0.005 1 466 99 111 THR C C 173.593 0.050 1 467 99 111 THR CA C 64.545 0.050 1 468 99 111 THR CB C 63.745 0.050 1 469 99 111 THR N N 118.037 0.050 1 470 100 112 GLN H H 8.063 0.005 1 471 100 112 GLN C C 175.173 0.050 1 472 100 112 GLN CA C 55.583 0.050 1 473 100 112 GLN CB C 25.088 0.050 1 474 100 112 GLN N N 118.790 0.050 1 475 101 113 ARG H H 7.077 0.005 1 476 101 113 ARG C C 176.066 0.050 1 477 101 113 ARG CA C 55.257 0.050 1 478 101 113 ARG CB C 26.183 0.050 1 479 101 113 ARG N N 117.482 0.050 1 480 102 114 MET H H 8.756 0.005 1 481 102 114 MET C C 176.194 0.050 1 482 102 114 MET CA C 55.008 0.050 1 483 102 114 MET CB C 30.308 0.050 1 484 102 114 MET N N 123.994 0.050 1 485 103 115 VAL H H 8.513 0.005 1 486 103 115 VAL C C 175.146 0.050 1 487 103 115 VAL CA C 62.071 0.050 1 488 103 115 VAL CB C 28.081 0.050 1 489 103 115 VAL N N 115.716 0.050 1 490 104 116 ASP H H 7.783 0.005 1 491 104 116 ASP C C 177.288 0.050 1 492 104 116 ASP CA C 53.752 0.050 1 493 104 116 ASP CB C 37.602 0.050 1 494 104 116 ASP N N 120.477 0.050 1 495 105 117 PHE H H 8.468 0.005 1 496 105 117 PHE C C 174.632 0.050 1 497 105 117 PHE CA C 58.629 0.050 1 498 105 117 PHE CB C 35.992 0.050 1 499 105 117 PHE N N 122.676 0.050 1 500 106 118 ALA H H 8.302 0.005 1 501 106 118 ALA C C 173.114 0.050 1 502 106 118 ALA CA C 49.656 0.050 1 503 106 118 ALA CB C 17.883 0.050 1 504 106 118 ALA N N 116.408 0.050 1 505 107 119 GLY H H 7.438 0.005 1 506 107 119 GLY C C 173.413 0.050 1 507 107 119 GLY CA C 42.988 0.050 1 508 107 119 GLY N N 102.242 0.050 1 509 108 120 VAL H H 7.266 0.005 1 510 108 120 VAL C C 173.327 0.050 1 511 108 120 VAL CA C 56.202 0.050 1 512 108 120 VAL CB C 27.567 0.050 1 513 108 120 VAL N N 108.203 0.050 1 514 109 121 LYS H H 7.824 0.005 1 515 109 121 LYS C C 174.341 0.050 1 516 109 121 LYS CA C 56.409 0.050 1 517 109 121 LYS CB C 28.860 0.050 1 518 109 121 LYS N N 122.481 0.050 1 519 110 122 ASP H H 8.506 0.005 1 520 110 122 ASP C C 174.236 0.050 1 521 110 122 ASP CA C 52.709 0.050 1 522 110 122 ASP CB C 36.438 0.050 1 523 110 122 ASP N N 116.147 0.050 1 524 111 123 LYS H H 7.465 0.005 1 525 111 123 LYS C C 172.491 0.050 1 526 111 123 LYS CA C 53.107 0.050 1 527 111 123 LYS CB C 31.625 0.050 1 528 111 123 LYS N N 116.447 0.050 1 529 112 124 VAL H H 7.034 0.005 1 530 112 124 VAL C C 172.423 0.050 1 531 112 124 VAL CA C 58.623 0.050 1 532 112 124 VAL CB C 30.966 0.050 1 533 112 124 VAL N N 119.211 0.050 1 534 113 125 THR H H 9.089 0.005 1 535 113 125 THR C C 169.131 0.050 1 536 113 125 THR CA C 58.737 0.050 1 537 113 125 THR CB C 67.677 0.050 1 538 113 125 THR N N 125.729 0.050 1 539 114 126 LEU H H 8.728 0.005 1 540 114 126 LEU C C 172.846 0.050 1 541 114 126 LEU CA C 50.477 0.050 1 542 114 126 LEU CB C 39.574 0.050 1 543 114 126 LEU N N 130.907 0.050 1 544 115 127 VAL H H 9.287 0.005 1 545 115 127 VAL C C 170.994 0.050 1 546 115 127 VAL CA C 58.406 0.050 1 547 115 127 VAL CB C 30.024 0.050 1 548 115 127 VAL N N 130.534 0.050 1 549 116 128 VAL H H 8.171 0.005 1 550 116 128 VAL C C 173.267 0.050 1 551 116 128 VAL CA C 57.773 0.050 1 552 116 128 VAL CB C 27.368 0.050 1 553 116 128 VAL N N 126.946 0.050 1 554 117 129 GLY H H 7.975 0.005 1 555 117 129 GLY C C 166.710 0.050 1 556 117 129 GLY CA C 40.579 0.050 1 557 117 129 GLY N N 116.677 0.050 1 558 118 130 ALA H H 8.567 0.005 1 559 118 130 ALA C C 177.714 0.050 1 560 118 130 ALA CA C 47.641 0.050 1 561 118 130 ALA CB C 15.319 0.050 1 562 118 130 ALA N N 119.693 0.050 1 563 119 131 SER H H 11.140 0.005 1 564 119 131 SER C C 173.044 0.050 1 565 119 131 SER CA C 59.898 0.050 1 566 119 131 SER CB C 57.973 0.050 1 567 119 131 SER N N 125.223 0.050 1 568 120 132 GLN H H 9.898 0.005 1 569 120 132 GLN C C 173.113 0.050 1 570 120 132 GLN CA C 55.120 0.050 1 571 120 132 GLN CB C 22.980 0.050 1 572 120 132 GLN N N 121.544 0.050 1 573 121 133 ASP H H 7.438 0.005 1 574 121 133 ASP C C 175.473 0.050 1 575 121 133 ASP CA C 52.175 0.050 1 576 121 133 ASP CB C 37.929 0.050 1 577 121 133 ASP N N 118.516 0.050 1 578 122 134 ILE H H 7.866 0.005 1 579 122 134 ILE C C 175.382 0.050 1 580 122 134 ILE CA C 57.658 0.050 1 581 122 134 ILE CB C 33.604 0.050 1 582 122 134 ILE N N 120.995 0.050 1 583 123 135 ILE H H 8.712 0.005 1 584 123 135 ILE C C 172.475 0.050 1 585 123 135 ILE CA C 64.976 0.050 1 586 123 135 ILE CB C 33.073 0.050 1 587 123 135 ILE N N 121.474 0.050 1 588 124 136 PRO C C 173.888 0.050 1 589 124 136 PRO CA C 62.016 0.050 1 590 124 136 PRO CB C 27.800 0.050 1 591 125 137 GLN H H 7.988 0.005 1 592 125 137 GLN C C 174.177 0.050 1 593 125 137 GLN CA C 52.150 0.050 1 594 125 137 GLN CB C 26.920 0.050 1 595 125 137 GLN N N 114.358 0.050 1 596 126 138 LEU H H 7.554 0.005 1 597 126 138 LEU C C 176.209 0.050 1 598 126 138 LEU CA C 56.203 0.050 1 599 126 138 LEU CB C 38.251 0.050 1 600 126 138 LEU N N 121.646 0.050 1 601 127 139 LYS H H 8.695 0.005 1 602 127 139 LYS C C 176.609 0.050 1 603 127 139 LYS CA C 56.535 0.050 1 604 127 139 LYS CB C 29.176 0.050 1 605 127 139 LYS N N 117.256 0.050 1 606 128 140 LYS H H 7.838 0.005 1 607 128 140 LYS C C 175.798 0.050 1 608 128 140 LYS CA C 54.716 0.050 1 609 128 140 LYS CB C 29.553 0.050 1 610 128 140 LYS N N 116.185 0.050 1 611 129 141 LYS H H 8.285 0.005 1 612 129 141 LYS C C 174.317 0.050 1 613 129 141 LYS CA C 53.987 0.050 1 614 129 141 LYS CB C 30.193 0.050 1 615 129 141 LYS N N 116.140 0.050 1 616 130 142 TYR H H 7.172 0.005 1 617 130 142 TYR C C 171.636 0.050 1 618 130 142 TYR CA C 55.050 0.050 1 619 130 142 TYR CB C 34.497 0.050 1 620 130 142 TYR N N 114.293 0.050 1 621 131 143 ASP H H 7.609 0.005 1 622 131 143 ASP C C 171.935 0.050 1 623 131 143 ASP CA C 52.450 0.050 1 624 131 143 ASP CB C 35.773 0.050 1 625 131 143 ASP N N 116.894 0.050 1 626 132 144 VAL H H 7.176 0.005 1 627 132 144 VAL C C 171.743 0.050 1 628 132 144 VAL CA C 58.382 0.050 1 629 132 144 VAL CB C 30.186 0.050 1 630 132 144 VAL N N 118.161 0.050 1 631 133 145 ASP H H 8.747 0.005 1 632 133 145 ASP C C 171.439 0.050 1 633 133 145 ASP CA C 52.136 0.050 1 634 133 145 ASP CB C 37.758 0.050 1 635 133 145 ASP N N 125.371 0.050 1 636 134 146 THR H H 6.970 0.005 1 637 134 146 THR C C 170.925 0.050 1 638 134 146 THR CA C 55.971 0.050 1 639 134 146 THR CB C 69.582 0.050 1 640 134 146 THR N N 102.835 0.050 1 641 135 147 LEU H H 8.349 0.005 1 642 135 147 LEU C C 172.708 0.050 1 643 135 147 LEU CA C 49.961 0.050 1 644 135 147 LEU CB C 39.700 0.050 1 645 135 147 LEU N N 118.872 0.050 1 646 136 148 ASP H H 8.393 0.005 1 647 136 148 ASP C C 174.322 0.050 1 648 136 148 ASP CA C 53.164 0.050 1 649 136 148 ASP CB C 39.623 0.050 1 650 136 148 ASP N N 119.375 0.050 1 651 137 149 MET H H 7.611 0.005 1 652 137 149 MET C C 169.654 0.050 1 653 137 149 MET CA C 51.012 0.050 1 654 137 149 MET CB C 31.937 0.050 1 655 137 149 MET N N 119.798 0.050 1 656 138 150 VAL H H 9.135 0.005 1 657 138 150 VAL C C 171.036 0.050 1 658 138 150 VAL CA C 56.481 0.050 1 659 138 150 VAL CB C 31.860 0.050 1 660 138 150 VAL N N 126.885 0.050 1 661 139 151 PHE H H 9.507 0.005 1 662 139 151 PHE C C 170.906 0.050 1 663 139 151 PHE CA C 50.834 0.050 1 664 139 151 PHE CB C 37.361 0.050 1 665 139 151 PHE N N 128.667 0.050 1 666 140 152 LEU H H 8.739 0.005 1 667 140 152 LEU C C 170.897 0.050 1 668 140 152 LEU CA C 52.597 0.050 1 669 140 152 LEU CB C 36.958 0.050 1 670 140 152 LEU N N 127.495 0.050 1 671 141 153 ASP H H 7.135 0.005 1 672 141 153 ASP C C 172.175 0.050 1 673 141 153 ASP CA C 49.749 0.050 1 674 141 153 ASP CB C 38.459 0.050 1 675 141 153 ASP N N 118.552 0.050 1 676 142 154 HIS H H 10.532 0.005 1 677 142 154 HIS C C 172.692 0.050 1 678 142 154 HIS CA C 50.833 0.050 1 679 142 154 HIS CB C 22.523 0.050 1 680 142 154 HIS N N 123.769 0.050 1 681 143 155 TRP H H 5.846 0.005 1 682 143 155 TRP C C 176.231 0.050 1 683 143 155 TRP CA C 53.868 0.050 1 684 143 155 TRP CB C 26.991 0.050 1 685 143 155 TRP N N 121.353 0.050 1 686 144 156 LYS H H 8.159 0.005 1 687 144 156 LYS C C 176.199 0.050 1 688 144 156 LYS CA C 53.255 0.050 1 689 144 156 LYS CB C 24.518 0.050 1 690 144 156 LYS N N 116.921 0.050 1 691 145 157 ASP H H 8.404 0.005 1 692 145 157 ASP C C 174.033 0.050 1 693 145 157 ASP CA C 51.641 0.050 1 694 145 157 ASP CB C 35.791 0.050 1 695 145 157 ASP N N 117.044 0.050 1 696 146 158 ARG H H 7.655 0.005 1 697 146 158 ARG C C 174.767 0.050 1 698 146 158 ARG CA C 51.744 0.050 1 699 146 158 ARG CB C 25.370 0.050 1 700 146 158 ARG N N 115.799 0.050 1 701 147 159 TYR H H 7.225 0.005 1 702 147 159 TYR C C 174.849 0.050 1 703 147 159 TYR CA C 57.212 0.050 1 704 147 159 TYR CB C 31.876 0.050 1 705 147 159 TYR N N 120.399 0.050 1 706 148 160 LEU H H 9.565 0.005 1 707 148 160 LEU C C 171.235 0.050 1 708 148 160 LEU CA C 56.157 0.050 1 709 148 160 LEU CB C 35.091 0.050 1 710 148 160 LEU N N 119.145 0.050 1 711 149 161 PRO C C 177.308 0.050 1 712 149 161 PRO CA C 63.242 0.050 1 713 150 162 ASP H H 8.111 0.005 1 714 150 162 ASP C C 175.630 0.050 1 715 150 162 ASP CA C 54.682 0.050 1 716 150 162 ASP CB C 35.316 0.050 1 717 150 162 ASP N N 117.919 0.050 1 718 151 163 THR H H 7.710 0.005 1 719 151 163 THR C C 173.792 0.050 1 720 151 163 THR CA C 66.439 0.050 1 721 151 163 THR CB C 64.550 0.050 1 722 151 163 THR N N 121.638 0.050 1 723 152 164 LEU H H 7.910 0.005 1 724 152 164 LEU C C 177.430 0.050 1 725 152 164 LEU CA C 54.665 0.050 1 726 152 164 LEU CB C 36.687 0.050 1 727 152 164 LEU N N 120.392 0.050 1 728 153 165 LEU H H 7.997 0.005 1 729 153 165 LEU C C 176.444 0.050 1 730 153 165 LEU CA C 54.508 0.050 1 731 153 165 LEU CB C 39.273 0.050 1 732 153 165 LEU N N 122.440 0.050 1 733 154 166 LEU H H 8.481 0.005 1 734 154 166 LEU C C 175.643 0.050 1 735 154 166 LEU CA C 55.658 0.050 1 736 154 166 LEU CB C 38.572 0.050 1 737 154 166 LEU N N 120.549 0.050 1 738 155 167 GLU H H 7.392 0.005 1 739 155 167 GLU C C 177.946 0.050 1 740 155 167 GLU CA C 55.349 0.050 1 741 155 167 GLU CB C 26.703 0.050 1 742 155 167 GLU N N 117.537 0.050 1 743 156 168 GLU H H 8.685 0.005 1 744 156 168 GLU C C 176.127 0.050 1 745 156 168 GLU CA C 56.140 0.050 1 746 156 168 GLU CB C 26.453 0.050 1 747 156 168 GLU N N 123.711 0.050 1 748 157 169 CYS H H 8.104 0.005 1 749 157 169 CYS C C 172.067 0.050 1 750 157 169 CYS CA C 58.061 0.050 1 751 157 169 CYS CB C 24.681 0.050 1 752 157 169 CYS N N 113.573 0.050 1 753 158 170 GLY H H 7.765 0.005 1 754 158 170 GLY C C 173.560 0.050 1 755 158 170 GLY CA C 43.968 0.050 1 756 158 170 GLY N N 108.563 0.050 1 757 159 171 LEU H H 7.370 0.005 1 758 159 171 LEU C C 172.684 0.050 1 759 159 171 LEU CA C 52.529 0.050 1 760 159 171 LEU CB C 39.951 0.050 1 761 159 171 LEU N N 118.110 0.050 1 762 160 172 LEU H H 7.992 0.005 1 763 160 172 LEU C C 172.740 0.050 1 764 160 172 LEU CA C 49.598 0.050 1 765 160 172 LEU CB C 38.917 0.050 1 766 160 172 LEU N N 117.123 0.050 1 767 161 173 ARG H H 8.809 0.005 1 768 161 173 ARG C C 173.356 0.050 1 769 161 173 ARG CA C 49.523 0.050 1 770 161 173 ARG CB C 29.540 0.050 1 771 161 173 ARG N N 118.450 0.050 1 772 162 174 LYS H H 8.691 0.005 1 773 162 174 LYS C C 174.853 0.050 1 774 162 174 LYS CA C 55.959 0.050 1 775 162 174 LYS CB C 27.645 0.050 1 776 162 174 LYS N N 122.852 0.050 1 777 163 175 GLY H H 9.491 0.005 1 778 163 175 GLY C C 172.326 0.050 1 779 163 175 GLY CA C 41.888 0.050 1 780 163 175 GLY N N 118.296 0.050 1 781 164 176 THR H H 8.813 0.005 1 782 164 176 THR C C 170.185 0.050 1 783 164 176 THR CA C 63.642 0.050 1 784 164 176 THR CB C 66.014 0.050 1 785 164 176 THR N N 121.756 0.050 1 786 165 177 VAL H H 7.794 0.005 1 787 165 177 VAL C C 171.678 0.050 1 788 165 177 VAL CA C 58.906 0.050 1 789 165 177 VAL CB C 30.446 0.050 1 790 165 177 VAL N N 127.716 0.050 1 791 166 178 LEU H H 9.221 0.005 1 792 166 178 LEU C C 172.013 0.050 1 793 166 178 LEU CA C 51.479 0.050 1 794 166 178 LEU CB C 38.246 0.050 1 795 166 178 LEU N N 128.736 0.050 1 796 167 179 LEU H H 9.242 0.005 1 797 167 179 LEU C C 170.452 0.050 1 798 167 179 LEU CA C 49.951 0.050 1 799 167 179 LEU CB C 42.054 0.050 1 800 167 179 LEU N N 125.321 0.050 1 801 168 180 ALA H H 9.124 0.005 1 802 168 180 ALA C C 173.555 0.050 1 803 168 180 ALA CA C 46.531 0.050 1 804 168 180 ALA CB C 19.393 0.050 1 805 168 180 ALA N N 130.322 0.050 1 806 169 181 ASP H H 7.831 0.005 1 807 169 181 ASP C C 176.772 0.050 1 808 169 181 ASP CA C 50.429 0.050 1 809 169 181 ASP CB C 38.613 0.050 1 810 169 181 ASP N N 119.033 0.050 1 811 170 182 ASN H H 7.772 0.005 1 812 170 182 ASN C C 172.875 0.050 1 813 170 182 ASN CA C 51.379 0.050 1 814 170 182 ASN CB C 34.580 0.050 1 815 170 182 ASN N N 116.420 0.050 1 816 171 183 VAL H H 7.765 0.005 1 817 171 183 VAL C C 172.474 0.050 1 818 171 183 VAL CA C 61.011 0.050 1 819 171 183 VAL CB C 26.293 0.050 1 820 171 183 VAL N N 106.406 0.050 1 821 172 184 ILE H H 7.258 0.005 1 822 172 184 ILE C C 171.887 0.050 1 823 172 184 ILE CA C 58.075 0.050 1 824 172 184 ILE CB C 34.233 0.050 1 825 172 184 ILE N N 119.954 0.050 1 826 173 185 CYS H H 9.322 0.005 1 827 173 185 CYS C C 170.650 0.050 1 828 173 185 CYS CA C 51.899 0.050 1 829 173 185 CYS CB C 25.644 0.050 1 830 173 185 CYS N N 124.503 0.050 1 831 174 186 PRO C C 173.706 0.050 1 832 174 186 PRO CA C 61.136 0.050 1 833 174 186 PRO CB C 31.480 0.050 1 834 175 187 GLY H H 6.810 0.005 1 835 175 187 GLY C C 169.483 0.050 1 836 175 187 GLY CA C 40.987 0.050 1 837 175 187 GLY N N 106.884 0.050 1 838 176 188 ALA H H 7.195 0.005 1 839 176 188 ALA C C 171.415 0.050 1 840 176 188 ALA CA C 46.953 0.050 1 841 176 188 ALA CB C 16.557 0.050 1 842 176 188 ALA N N 119.078 0.050 1 843 177 189 PRO C C 176.619 0.050 1 844 177 189 PRO CA C 62.649 0.050 1 845 177 189 PRO CB C 27.797 0.050 1 846 178 190 ASP H H 8.349 0.005 1 847 178 190 ASP C C 176.267 0.050 1 848 178 190 ASP CA C 53.108 0.050 1 849 178 190 ASP CB C 35.139 0.050 1 850 178 190 ASP N N 118.874 0.050 1 851 179 191 PHE H H 7.780 0.005 1 852 179 191 PHE C C 172.995 0.050 1 853 179 191 PHE CA C 58.310 0.050 1 854 179 191 PHE CB C 36.045 0.050 1 855 179 191 PHE N N 123.819 0.050 1 856 180 192 LEU H H 8.140 0.005 1 857 180 192 LEU C C 175.180 0.050 1 858 180 192 LEU CA C 54.106 0.050 1 859 180 192 LEU CB C 38.866 0.050 1 860 180 192 LEU N N 118.435 0.050 1 861 181 193 ALA H H 7.777 0.005 1 862 181 193 ALA C C 178.020 0.050 1 863 181 193 ALA CA C 51.343 0.050 1 864 181 193 ALA CB C 14.285 0.050 1 865 181 193 ALA N N 118.374 0.050 1 866 182 194 HIS H H 7.313 0.005 1 867 182 194 HIS C C 175.106 0.050 1 868 182 194 HIS CA C 56.544 0.050 1 869 182 194 HIS CB C 29.230 0.050 1 870 182 194 HIS N N 116.902 0.050 1 871 183 195 VAL H H 7.708 0.005 1 872 183 195 VAL C C 175.061 0.050 1 873 183 195 VAL CA C 61.422 0.050 1 874 183 195 VAL CB C 26.738 0.050 1 875 183 195 VAL N N 110.513 0.050 1 876 184 196 ARG H H 7.963 0.005 1 877 184 196 ARG C C 175.757 0.050 1 878 184 196 ARG CA C 55.822 0.050 1 879 184 196 ARG CB C 26.541 0.050 1 880 184 196 ARG N N 117.458 0.050 1 881 185 197 GLY H H 7.088 0.005 1 882 185 197 GLY C C 171.234 0.050 1 883 185 197 GLY CA C 41.971 0.050 1 884 185 197 GLY N N 104.859 0.050 1 885 186 198 SER H H 7.022 0.005 1 886 186 198 SER C C 173.083 0.050 1 887 186 198 SER CA C 54.054 0.050 1 888 186 198 SER CB C 61.209 0.050 1 889 186 198 SER N N 114.769 0.050 1 890 187 199 SER C C 171.983 0.050 1 891 187 199 SER CA C 57.161 0.050 1 892 187 199 SER CB C 59.470 0.050 1 893 188 200 CYS H H 8.142 0.005 1 894 188 200 CYS C C 169.924 0.050 1 895 188 200 CYS CA C 56.158 0.050 1 896 188 200 CYS CB C 24.702 0.050 1 897 188 200 CYS N N 117.191 0.050 1 898 189 201 PHE H H 7.549 0.005 1 899 189 201 PHE C C 172.035 0.050 1 900 189 201 PHE CA C 53.462 0.050 1 901 189 201 PHE CB C 39.929 0.050 1 902 189 201 PHE N N 116.328 0.050 1 903 190 202 GLU H H 8.895 0.005 1 904 190 202 GLU C C 174.941 0.050 1 905 190 202 GLU CA C 52.215 0.050 1 906 190 202 GLU CB C 28.616 0.050 1 907 190 202 GLU N N 122.528 0.050 1 908 191 203 CYS H H 9.152 0.005 1 909 191 203 CYS C C 172.217 0.050 1 910 191 203 CYS CA C 56.635 0.050 1 911 191 203 CYS CB C 26.896 0.050 1 912 191 203 CYS N N 128.116 0.050 1 913 192 204 THR H H 9.307 0.005 1 914 192 204 THR C C 168.005 0.050 1 915 192 204 THR CA C 59.461 0.050 1 916 192 204 THR CB C 69.126 0.050 1 917 192 204 THR N N 120.040 0.050 1 918 193 205 HIS H H 8.453 0.005 1 919 193 205 HIS C C 171.435 0.050 1 920 193 205 HIS CA C 52.293 0.050 1 921 193 205 HIS CB C 27.605 0.050 1 922 193 205 HIS N N 126.116 0.050 1 923 194 206 TYR H H 8.237 0.005 1 924 194 206 TYR C C 170.935 0.050 1 925 194 206 TYR CA C 52.837 0.050 1 926 194 206 TYR CB C 36.569 0.050 1 927 194 206 TYR N N 126.354 0.050 1 928 195 207 GLN H H 8.446 0.005 1 929 195 207 GLN C C 172.914 0.050 1 930 195 207 GLN CA C 53.773 0.050 1 931 195 207 GLN CB C 26.109 0.050 1 932 195 207 GLN N N 124.306 0.050 1 933 196 208 SER H H 8.587 0.005 1 934 196 208 SER C C 170.983 0.050 1 935 196 208 SER CA C 53.249 0.050 1 936 196 208 SER CB C 59.481 0.050 1 937 196 208 SER N N 122.774 0.050 1 938 197 209 PHE H H 8.507 0.005 1 939 197 209 PHE C C 172.832 0.050 1 940 197 209 PHE CA C 53.408 0.050 1 941 197 209 PHE CB C 39.891 0.050 1 942 197 209 PHE N N 122.060 0.050 1 943 198 210 LEU H H 9.008 0.005 1 944 198 210 LEU C C 172.627 0.050 1 945 198 210 LEU CA C 52.739 0.050 1 946 198 210 LEU CB C 40.306 0.050 1 947 198 210 LEU N N 125.231 0.050 1 948 199 211 GLU H H 8.962 0.005 1 949 199 211 GLU C C 173.700 0.050 1 950 199 211 GLU CA C 52.141 0.050 1 951 199 211 GLU CB C 23.242 0.050 1 952 199 211 GLU N N 125.171 0.050 1 953 200 212 TYR H H 8.078 0.005 1 954 200 212 TYR C C 173.286 0.050 1 955 200 212 TYR CA C 54.282 0.050 1 956 200 212 TYR CB C 33.285 0.050 1 957 200 212 TYR N N 115.460 0.050 1 958 201 213 ARG H H 8.336 0.005 1 959 201 213 ARG C C 172.349 0.050 1 960 201 213 ARG CA C 50.651 0.050 1 961 201 213 ARG CB C 31.758 0.050 1 962 201 213 ARG N N 120.735 0.050 1 963 202 214 GLU H H 8.624 0.005 1 964 202 214 GLU C C 173.354 0.050 1 965 202 214 GLU CA C 52.213 0.050 1 966 202 214 GLU CB C 25.654 0.050 1 967 202 214 GLU N N 118.386 0.050 1 968 203 215 VAL H H 6.653 0.005 1 969 203 215 VAL C C 172.578 0.050 1 970 203 215 VAL CA C 57.663 0.050 1 971 203 215 VAL CB C 30.874 0.050 1 972 203 215 VAL N N 118.852 0.050 1 973 204 216 VAL H H 8.439 0.005 1 974 204 216 VAL C C 172.215 0.050 1 975 204 216 VAL CA C 61.598 0.050 1 976 204 216 VAL CB C 28.506 0.050 1 977 204 216 VAL N N 127.199 0.050 1 978 205 217 ASP H H 7.389 0.005 1 979 205 217 ASP C C 172.283 0.050 1 980 205 217 ASP CA C 49.337 0.050 1 981 205 217 ASP CB C 43.468 0.050 1 982 205 217 ASP N N 119.523 0.050 1 983 206 218 GLY H H 9.287 0.005 1 984 206 218 GLY C C 167.855 0.050 1 985 206 218 GLY CA C 43.703 0.050 1 986 206 218 GLY N N 108.809 0.050 1 987 207 219 LEU H H 8.358 0.005 1 988 207 219 LEU C C 171.957 0.050 1 989 207 219 LEU CA C 51.412 0.050 1 990 207 219 LEU CB C 42.042 0.050 1 991 207 219 LEU N N 117.372 0.050 1 992 208 220 GLU H H 8.145 0.005 1 993 208 220 GLU C C 172.513 0.050 1 994 208 220 GLU CA C 51.569 0.050 1 995 208 220 GLU CB C 31.147 0.050 1 996 208 220 GLU N N 121.645 0.050 1 997 209 221 LYS H H 9.501 0.005 1 998 209 221 LYS C C 171.055 0.050 1 999 209 221 LYS CA C 51.621 0.050 1 1000 209 221 LYS CB C 31.859 0.050 1 1001 209 221 LYS N N 130.066 0.050 1 1002 210 222 ALA H H 9.844 0.005 1 1003 210 222 ALA C C 172.748 0.050 1 1004 210 222 ALA CA C 47.045 0.050 1 1005 210 222 ALA CB C 17.777 0.050 1 1006 210 222 ALA N N 132.475 0.050 1 1007 211 223 ILE H H 9.125 0.005 1 1008 211 223 ILE C C 173.935 0.050 1 1009 211 223 ILE CA C 57.272 0.050 1 1010 211 223 ILE CB C 35.089 0.050 1 1011 211 223 ILE N N 124.816 0.050 1 1012 212 224 TYR H H 9.085 0.005 1 1013 212 224 TYR C C 173.231 0.050 1 1014 212 224 TYR CA C 54.977 0.050 1 1015 212 224 TYR CB C 34.779 0.050 1 1016 212 224 TYR N N 129.436 0.050 1 1017 213 225 LYS H H 8.452 0.005 1 1018 213 225 LYS C C 173.686 0.050 1 1019 213 225 LYS CA C 52.744 0.050 1 1020 213 225 LYS CB C 28.921 0.050 1 1021 213 225 LYS N N 126.900 0.050 1 1022 215 227 PRO C C 175.582 0.050 1 1023 215 227 PRO CA C 60.272 0.050 1 1024 215 227 PRO CB C 28.634 0.050 1 1025 216 228 GLY H H 8.314 0.005 1 1026 216 228 GLY C C 171.416 0.050 1 1027 216 228 GLY CA C 42.227 0.050 1 1028 216 228 GLY N N 109.734 0.050 1 1029 217 229 SER H H 7.980 0.005 1 1030 217 229 SER C C 172.017 0.050 1 1031 217 229 SER CA C 55.211 0.050 1 1032 217 229 SER CB C 60.514 0.050 1 1033 217 229 SER N N 115.435 0.050 1 1034 218 230 GLU H H 8.390 0.005 1 1035 218 230 GLU C C 173.497 0.050 1 1036 218 230 GLU CA C 53.468 0.050 1 1037 218 230 GLU CB C 26.407 0.050 1 1038 218 230 GLU N N 123.025 0.050 1 1039 219 231 ALA H H 8.107 0.005 1 1040 219 231 ALA C C 175.079 0.050 1 1041 219 231 ALA CA C 49.315 0.050 1 1042 219 231 ALA CB C 15.886 0.050 1 1043 219 231 ALA N N 125.118 0.050 1 1044 220 232 GLY H H 7.964 0.005 1 1045 220 232 GLY C C 168.130 0.050 1 1046 220 232 GLY CA C 41.259 0.050 1 1047 220 232 GLY N N 109.133 0.050 1 stop_ save_