data_27174 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, 13C backbone resonance assignments of the D10N variant of beta-phosphoglucomutase in a MgII-bound complex with beta-glucose 1,6-bisphosphate ; _BMRB_accession_number 27174 _BMRB_flat_file_name bmr27174.str _Entry_type original _Submission_date 2017-07-13 _Accession_date 2017-07-13 _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 Baxter Nicola J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 210 "13C chemical shifts" 636 "15N chemical shifts" 210 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-08-22 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27175 ; 1H, 15N, 13C backbone resonance assignments of the D10N variant of beta-phosphoglucomutase in a MgII-free complex with beta-glucose 1,6-bisphosphate ; stop_ _Original_release_date 2017-07-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; van der Waals Contact between Nucleophile and Transferring Phosphorus Is Insufficient To Achieve Enzyme Transition-State Architecture ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Johnson Luke A. . 2 Robertson Angus J. . 3 Baxter Nicola J. . 4 Trevitt Clare R. . 5 Bisson Claudine . . 6 Jin Yi . . 7 Hounslow Andrea M. . 8 Cliff Matthew J. . 9 Blackburn G Michael . 10 Bowler Matthew W. . 11 Waltho Jonathan P. . stop_ _Journal_abbreviation 'ACS Catal.' _Journal_volume 8 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8140 _Page_last 8153 _Year 2018 _Details . loop_ _Keyword 'X-ray crystallography' 'general acid-base catalysis' 'magnesium ion affinity' 'near attack conformation' 'phosphoryl transfer enzyme' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'bPGM-D10N-bG16P-Mg complex' _Enzyme_commission_number 'EC 5.4.2.6' loop_ _Mol_system_component_name _Mol_label bPGM-D10N $beta-phosphoglucomutase bG16P $entity_B16 Mg $entity_MG stop_ _System_molecular_weight 24570.07 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'This is a ternary complex involving beta-phosphoglucomutase (D10N), beta-glucose 1,6-bisphosphate and a catalytic Mg ion' save_ ######################## # Monomeric polymers # ######################## save_beta-phosphoglucomutase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common beta-phosphoglucomutase _Molecular_mass 24209.65 _Mol_thiol_state 'all free' loop_ _Biological_function 'catalyses the reversible interconversion of beta-glucose 1-phosphate and beta-glucose 6-phosphate' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 221 _Mol_residue_sequence ; MFKAVLFDLNGVITDTAEYH FRAWKALAEEIGINGVDRQF NEQLKGVSREDSLQKILDLA DKKVSAEEFKELAKRKNDNY VKMIQDVSPADVYPGILQLL KDLRSNKIKIALASASKNGP FLLERMNLTGYFDAIADPAE VAASKPAPDIFIAAAHAVGV APSESIGLEDSQAGIQAIKD SGALPIGVGRPEDLGDDIVI VPDTSHYTLEFLKEVWLQKQ K ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 PHE 3 3 LYS 4 4 ALA 5 5 VAL 6 6 LEU 7 7 PHE 8 8 ASP 9 9 LEU 10 10 ASN 11 11 GLY 12 12 VAL 13 13 ILE 14 14 THR 15 15 ASP 16 16 THR 17 17 ALA 18 18 GLU 19 19 TYR 20 20 HIS 21 21 PHE 22 22 ARG 23 23 ALA 24 24 TRP 25 25 LYS 26 26 ALA 27 27 LEU 28 28 ALA 29 29 GLU 30 30 GLU 31 31 ILE 32 32 GLY 33 33 ILE 34 34 ASN 35 35 GLY 36 36 VAL 37 37 ASP 38 38 ARG 39 39 GLN 40 40 PHE 41 41 ASN 42 42 GLU 43 43 GLN 44 44 LEU 45 45 LYS 46 46 GLY 47 47 VAL 48 48 SER 49 49 ARG 50 50 GLU 51 51 ASP 52 52 SER 53 53 LEU 54 54 GLN 55 55 LYS 56 56 ILE 57 57 LEU 58 58 ASP 59 59 LEU 60 60 ALA 61 61 ASP 62 62 LYS 63 63 LYS 64 64 VAL 65 65 SER 66 66 ALA 67 67 GLU 68 68 GLU 69 69 PHE 70 70 LYS 71 71 GLU 72 72 LEU 73 73 ALA 74 74 LYS 75 75 ARG 76 76 LYS 77 77 ASN 78 78 ASP 79 79 ASN 80 80 TYR 81 81 VAL 82 82 LYS 83 83 MET 84 84 ILE 85 85 GLN 86 86 ASP 87 87 VAL 88 88 SER 89 89 PRO 90 90 ALA 91 91 ASP 92 92 VAL 93 93 TYR 94 94 PRO 95 95 GLY 96 96 ILE 97 97 LEU 98 98 GLN 99 99 LEU 100 100 LEU 101 101 LYS 102 102 ASP 103 103 LEU 104 104 ARG 105 105 SER 106 106 ASN 107 107 LYS 108 108 ILE 109 109 LYS 110 110 ILE 111 111 ALA 112 112 LEU 113 113 ALA 114 114 SER 115 115 ALA 116 116 SER 117 117 LYS 118 118 ASN 119 119 GLY 120 120 PRO 121 121 PHE 122 122 LEU 123 123 LEU 124 124 GLU 125 125 ARG 126 126 MET 127 127 ASN 128 128 LEU 129 129 THR 130 130 GLY 131 131 TYR 132 132 PHE 133 133 ASP 134 134 ALA 135 135 ILE 136 136 ALA 137 137 ASP 138 138 PRO 139 139 ALA 140 140 GLU 141 141 VAL 142 142 ALA 143 143 ALA 144 144 SER 145 145 LYS 146 146 PRO 147 147 ALA 148 148 PRO 149 149 ASP 150 150 ILE 151 151 PHE 152 152 ILE 153 153 ALA 154 154 ALA 155 155 ALA 156 156 HIS 157 157 ALA 158 158 VAL 159 159 GLY 160 160 VAL 161 161 ALA 162 162 PRO 163 163 SER 164 164 GLU 165 165 SER 166 166 ILE 167 167 GLY 168 168 LEU 169 169 GLU 170 170 ASP 171 171 SER 172 172 GLN 173 173 ALA 174 174 GLY 175 175 ILE 176 176 GLN 177 177 ALA 178 178 ILE 179 179 LYS 180 180 ASP 181 181 SER 182 182 GLY 183 183 ALA 184 184 LEU 185 185 PRO 186 186 ILE 187 187 GLY 188 188 VAL 189 189 GLY 190 190 ARG 191 191 PRO 192 192 GLU 193 193 ASP 194 194 LEU 195 195 GLY 196 196 ASP 197 197 ASP 198 198 ILE 199 199 VAL 200 200 ILE 201 201 VAL 202 202 PRO 203 203 ASP 204 204 THR 205 205 SER 206 206 HIS 207 207 TYR 208 208 THR 209 209 LEU 210 210 GLU 211 211 PHE 212 212 LEU 213 213 LYS 214 214 GLU 215 215 VAL 216 216 TRP 217 217 LEU 218 218 GLN 219 219 LYS 220 220 GLN 221 221 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_B16 _Saveframe_category ligand _Mol_type "non-polymer (D-SACCHARIDE)" _Name_common 1,6-di-O-phosphono-beta-D-glucopyranose _BMRB_code B16 _PDB_code B16 _Molecular_mass 340.116 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? P' P' P . 0 . ? C1 C1 C . 0 . ? O1 O1 O . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? O5 O5 O . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? O1X O1X O . 0 . ? O2X O2X O . 0 . ? O3X O3X O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? HO2 HO2 H . 0 . ? H3 H3 H . 0 . ? HO3 HO3 H . 0 . ? H4 H4 H . 0 . ? HO4 HO4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? HO1P HO1P H . 0 . ? HO2P HO2P H . 0 . ? HO1X HO1X H . 0 . ? HO3X HO3X 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 P O6 ? ? SING P O1P ? ? SING P O2P ? ? DOUB P O3P ? ? SING P' O1 ? ? SING P' O1X ? ? DOUB P' O2X ? ? SING P' O3X ? ? SING C1 O1 ? ? SING C1 C2 ? ? SING C1 O5 ? ? SING C2 O2 ? ? SING C2 C3 ? ? SING C3 O3 ? ? SING C3 C4 ? ? SING C4 O4 ? ? SING C4 C5 ? ? SING C5 O5 ? ? SING C5 C6 ? ? SING C6 O6 ? ? SING C1 H1 ? ? SING C2 H2 ? ? SING O2 HO2 ? ? SING C3 H3 ? ? SING O3 HO3 ? ? SING C4 H4 ? ? SING O4 HO4 ? ? SING C5 H5 ? ? SING C6 H6 ? ? SING C6 H6A ? ? SING O1P HO1P ? ? SING O2P HO2P ? ? SING O1X HO1X ? ? SING O3X HO3X ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_MG _Saveframe_category ligand _Mol_type "non-polymer (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_ _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 $beta-phosphoglucomutase 'Lactococcus lactis' 1358 Bacteria . Lactococcus lactis 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 $beta-phosphoglucomutase 'recombinant technology' . Escherichia coli BL21(DE3) pET-22b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; The beta-glucose 1,6-bisphosphate in the bPGM-D10N-bG16P-Mg ternary complex is enzymatically synthesised by 1 mM 2H,15N,13C-bPGM-D10N from 10 mM glucose 6-phosphate and 20 mM acetyl phosphate (phosphate priming agent). To remove soluble products from the reaction, the sample was buffer exchanged using a vivaspin into 50 mM K+ HEPES buffer pH 7.2, 50 mM MgCl2, 2 mM NaN3 and 10% D2O was added. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $beta-phosphoglucomutase 1 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' 'beta-D-glucose 1,6-bisphosphate' 1 mM 'natural abundance' 'potassium HEPES buffer' 50 mM 'natural abundance' 'magnesium chloride' 50 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-99% 2H]' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_1 save_ save_3D_TROSY-HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCO' _Sample_label $sample_1 save_ save_3D_TROSY_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HN(CA)CO' _Sample_label $sample_1 save_ save_3D_TROSY_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HNCA' _Sample_label $sample_1 save_ save_3D_TROSY_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HN(CO)CA' _Sample_label $sample_1 save_ save_3D_TROSY_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HNCACB' _Sample_label $sample_1 save_ save_3D_TROSY_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_TROSY_H(NCOCA)NNH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY H(NCOCA)NNH' _Sample_label $sample_1 save_ save_3D_TROSY_(H)N(COCA)NNH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY (H)N(COCA)NNH' _Sample_label $sample_1 save_ save_1D_13P_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 13P' _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' 202 . mM pH 7.2 . 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 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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: amide protons and nitrogens. And additional rows: 1057 . 1 1 222 222 PO3 6'P P 31 5.17 0.005 . 1 1058 . 1 1 223 223 PO3 1'P P 31 1.30 0.005 . 1 ; loop_ _Software_label $TOPSPIN $Felix stop_ loop_ _Experiment_label '2D 1H-15N TROSY' '3D TROSY-HNCO' '3D TROSY HN(CA)CO' '3D TROSY HNCA' '3D TROSY HN(CO)CA' '3D TROSY HNCACB' '3D TROSY CBCA(CO)NH' '3D TROSY H(NCOCA)NNH' '3D TROSY (H)N(COCA)NNH' '1D 13P' 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 bPGM-D10N _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 2 2 PHE H H 5.282 0.005 1 2 2 2 PHE C C 178.415 0.050 1 3 2 2 PHE CA C 57.835 0.050 1 4 2 2 PHE N N 117.655 0.050 1 5 3 3 LYS H H 8.423 0.005 1 6 3 3 LYS C C 178.947 0.050 1 7 3 3 LYS CA C 57.987 0.050 1 8 3 3 LYS CB C 40.336 0.050 1 9 3 3 LYS N N 117.774 0.050 1 10 4 4 ALA H H 7.681 0.005 1 11 4 4 ALA C C 175.089 0.050 1 12 4 4 ALA CA C 50.525 0.050 1 13 4 4 ALA CB C 22.479 0.050 1 14 4 4 ALA N N 121.298 0.050 1 15 5 5 VAL H H 8.723 0.005 1 16 5 5 VAL C C 172.451 0.050 1 17 5 5 VAL CA C 60.923 0.050 1 18 5 5 VAL CB C 32.511 0.050 1 19 5 5 VAL N N 120.612 0.050 1 20 6 6 LEU H H 9.352 0.005 1 21 6 6 LEU C C 175.302 0.050 1 22 6 6 LEU CA C 51.428 0.050 1 23 6 6 LEU CB C 39.965 0.050 1 24 6 6 LEU N N 126.806 0.050 1 25 7 7 PHE H H 9.628 0.005 1 26 7 7 PHE C C 176.337 0.050 1 27 7 7 PHE CA C 59.169 0.050 1 28 7 7 PHE CB C 40.471 0.050 1 29 7 7 PHE N N 123.514 0.050 1 30 8 8 ASP H H 7.439 0.005 1 31 8 8 ASP C C 174.418 0.050 1 32 8 8 ASP CA C 54.724 0.050 1 33 8 8 ASP CB C 43.763 0.050 1 34 8 8 ASP N N 124.036 0.050 1 35 9 9 LEU H H 7.795 0.005 1 36 9 9 LEU C C 178.680 0.050 1 37 9 9 LEU CA C 56.432 0.050 1 38 9 9 LEU CB C 42.515 0.050 1 39 9 9 LEU N N 119.461 0.050 1 40 10 10 ASN H H 10.983 0.005 1 41 10 10 ASN C C 173.430 0.050 1 42 10 10 ASN CA C 55.504 0.050 1 43 10 10 ASN CB C 37.892 0.050 1 44 10 10 ASN N N 124.852 0.050 1 45 11 11 GLY H H 10.102 0.005 1 46 11 11 GLY C C 171.800 0.050 1 47 11 11 GLY CA C 44.041 0.050 1 48 11 11 GLY N N 115.504 0.050 1 49 12 12 VAL H H 7.639 0.005 1 50 12 12 VAL C C 172.466 0.050 1 51 12 12 VAL CA C 64.043 0.050 1 52 12 12 VAL N N 119.041 0.050 1 53 13 13 ILE H H 8.060 0.005 1 54 13 13 ILE C C 175.743 0.050 1 55 13 13 ILE CA C 63.998 0.050 1 56 13 13 ILE N N 117.319 0.050 1 57 14 14 THR H H 7.623 0.005 1 58 14 14 THR C C 172.922 0.050 1 59 14 14 THR CA C 58.041 0.050 1 60 14 14 THR CB C 67.141 0.050 1 61 14 14 THR N N 110.759 0.050 1 62 15 15 ASP H H 8.056 0.005 1 63 15 15 ASP C C 176.081 0.050 1 64 15 15 ASP CA C 56.045 0.050 1 65 15 15 ASP CB C 42.466 0.050 1 66 15 15 ASP N N 119.131 0.050 1 67 16 16 THR H H 8.852 0.005 1 68 16 16 THR C C 174.428 0.050 1 69 16 16 THR CA C 60.514 0.050 1 70 16 16 THR CB C 68.720 0.050 1 71 16 16 THR N N 118.062 0.050 1 72 17 17 ALA H H 8.703 0.005 1 73 17 17 ALA C C 179.695 0.050 1 74 17 17 ALA CA C 55.478 0.050 1 75 17 17 ALA CB C 18.948 0.050 1 76 17 17 ALA N N 129.103 0.050 1 77 18 18 GLU H H 9.006 0.005 1 78 18 18 GLU C C 178.279 0.050 1 79 18 18 GLU CA C 58.561 0.050 1 80 18 18 GLU CB C 28.221 0.050 1 81 18 18 GLU N N 118.504 0.050 1 82 19 19 TYR H H 7.317 0.005 1 83 19 19 TYR C C 178.441 0.050 1 84 19 19 TYR CA C 58.324 0.050 1 85 19 19 TYR CB C 36.215 0.050 1 86 19 19 TYR N N 119.130 0.050 1 87 20 20 HIS H H 8.193 0.005 1 88 20 20 HIS C C 177.201 0.050 1 89 20 20 HIS CA C 61.508 0.050 1 90 20 20 HIS CB C 30.910 0.050 1 91 20 20 HIS N N 120.440 0.050 1 92 21 21 PHE H H 8.920 0.005 1 93 21 21 PHE C C 176.614 0.050 1 94 21 21 PHE CA C 59.812 0.050 1 95 21 21 PHE CB C 37.717 0.050 1 96 21 21 PHE N N 118.602 0.050 1 97 22 22 ARG H H 8.399 0.005 1 98 22 22 ARG C C 179.591 0.050 1 99 22 22 ARG CA C 59.101 0.050 1 100 22 22 ARG CB C 29.815 0.050 1 101 22 22 ARG N N 118.172 0.050 1 102 23 23 ALA H H 8.289 0.005 1 103 23 23 ALA C C 180.171 0.050 1 104 23 23 ALA CA C 54.336 0.050 1 105 23 23 ALA CB C 18.256 0.050 1 106 23 23 ALA N N 122.414 0.050 1 107 24 24 TRP H H 9.155 0.005 1 108 24 24 TRP C C 178.563 0.050 1 109 24 24 TRP CA C 59.385 0.050 1 110 24 24 TRP CB C 29.926 0.050 1 111 24 24 TRP N N 122.420 0.050 1 112 25 25 LYS H H 9.101 0.005 1 113 25 25 LYS C C 178.041 0.050 1 114 25 25 LYS CA C 59.399 0.050 1 115 25 25 LYS CB C 31.323 0.050 1 116 25 25 LYS N N 121.074 0.050 1 117 26 26 ALA H H 7.590 0.005 1 118 26 26 ALA C C 180.481 0.050 1 119 26 26 ALA CA C 54.102 0.050 1 120 26 26 ALA CB C 16.991 0.050 1 121 26 26 ALA N N 120.237 0.050 1 122 27 27 LEU H H 7.533 0.005 1 123 27 27 LEU C C 178.430 0.050 1 124 27 27 LEU CA C 57.029 0.050 1 125 27 27 LEU CB C 41.227 0.050 1 126 27 27 LEU N N 120.880 0.050 1 127 28 28 ALA H H 8.908 0.005 1 128 28 28 ALA C C 179.826 0.050 1 129 28 28 ALA CA C 54.931 0.050 1 130 28 28 ALA CB C 17.148 0.050 1 131 28 28 ALA N N 121.476 0.050 1 132 29 29 GLU H H 8.336 0.005 1 133 29 29 GLU C C 180.055 0.050 1 134 29 29 GLU CA C 58.610 0.050 1 135 29 29 GLU CB C 28.206 0.050 1 136 29 29 GLU N N 117.374 0.050 1 137 30 30 GLU H H 7.805 0.005 1 138 30 30 GLU C C 178.767 0.050 1 139 30 30 GLU CA C 58.768 0.050 1 140 30 30 GLU CB C 28.859 0.050 1 141 30 30 GLU N N 121.388 0.050 1 142 31 31 ILE H H 7.702 0.005 1 143 31 31 ILE C C 175.763 0.050 1 144 31 31 ILE CA C 60.778 0.050 1 145 31 31 ILE CB C 36.994 0.050 1 146 31 31 ILE N N 111.948 0.050 1 147 32 32 GLY H H 7.619 0.005 1 148 32 32 GLY C C 174.368 0.050 1 149 32 32 GLY CA C 45.923 0.050 1 150 32 32 GLY N N 110.334 0.050 1 151 33 33 ILE H H 8.343 0.005 1 152 33 33 ILE C C 174.915 0.050 1 153 33 33 ILE CA C 60.809 0.050 1 154 33 33 ILE CB C 38.643 0.050 1 155 33 33 ILE N N 122.880 0.050 1 156 34 34 ASN H H 8.632 0.005 1 157 34 34 ASN C C 174.881 0.050 1 158 34 34 ASN CA C 52.264 0.050 1 159 34 34 ASN CB C 39.528 0.050 1 160 34 34 ASN N N 127.193 0.050 1 161 35 35 GLY H H 7.948 0.005 1 162 35 35 GLY C C 173.898 0.050 1 163 35 35 GLY CA C 44.508 0.050 1 164 35 35 GLY N N 107.562 0.050 1 165 36 36 VAL H H 8.474 0.005 1 166 36 36 VAL C C 173.523 0.050 1 167 36 36 VAL CA C 62.216 0.050 1 168 36 36 VAL CB C 27.995 0.050 1 169 36 36 VAL N N 123.201 0.050 1 170 37 37 ASP H H 7.475 0.005 1 171 37 37 ASP C C 176.298 0.050 1 172 37 37 ASP CA C 50.953 0.050 1 173 37 37 ASP CB C 41.821 0.050 1 174 37 37 ASP N N 127.259 0.050 1 175 38 38 ARG H H 8.440 0.005 1 176 38 38 ARG C C 178.522 0.050 1 177 38 38 ARG CA C 59.419 0.050 1 178 38 38 ARG CB C 28.205 0.050 1 179 38 38 ARG N N 119.846 0.050 1 180 39 39 GLN H H 8.011 0.005 1 181 39 39 GLN C C 178.948 0.050 1 182 39 39 GLN CA C 58.660 0.050 1 183 39 39 GLN CB C 27.121 0.050 1 184 39 39 GLN N N 120.437 0.050 1 185 40 40 PHE H H 8.664 0.005 1 186 40 40 PHE C C 177.487 0.050 1 187 40 40 PHE CA C 61.114 0.050 1 188 40 40 PHE CB C 38.620 0.050 1 189 40 40 PHE N N 124.568 0.050 1 190 41 41 ASN H H 8.384 0.005 1 191 41 41 ASN C C 177.159 0.050 1 192 41 41 ASN CA C 56.093 0.050 1 193 41 41 ASN CB C 39.561 0.050 1 194 41 41 ASN N N 116.324 0.050 1 195 42 42 GLU H H 7.563 0.005 1 196 42 42 GLU C C 178.724 0.050 1 197 42 42 GLU CA C 58.569 0.050 1 198 42 42 GLU CB C 28.686 0.050 1 199 42 42 GLU N N 119.652 0.050 1 200 43 43 GLN H H 7.576 0.005 1 201 43 43 GLN C C 175.457 0.050 1 202 43 43 GLN CA C 55.919 0.050 1 203 43 43 GLN CB C 27.607 0.050 1 204 43 43 GLN N N 115.309 0.050 1 205 44 44 LEU H H 7.446 0.005 1 206 44 44 LEU C C 178.353 0.050 1 207 44 44 LEU CA C 53.575 0.050 1 208 44 44 LEU CB C 38.556 0.050 1 209 44 44 LEU N N 117.333 0.050 1 210 45 45 LYS H H 6.822 0.005 1 211 45 45 LYS C C 176.419 0.050 1 212 45 45 LYS CA C 58.004 0.050 1 213 45 45 LYS CB C 31.354 0.050 1 214 45 45 LYS N N 123.576 0.050 1 215 46 46 GLY H H 9.538 0.005 1 216 46 46 GLY C C 170.981 0.050 1 217 46 46 GLY CA C 45.516 0.050 1 218 46 46 GLY N N 116.235 0.050 1 219 47 47 VAL H H 6.896 0.005 1 220 47 47 VAL C C 176.296 0.050 1 221 47 47 VAL CA C 61.041 0.050 1 222 47 47 VAL CB C 31.364 0.050 1 223 47 47 VAL N N 118.209 0.050 1 224 48 48 SER H H 9.518 0.005 1 225 48 48 SER C C 174.589 0.050 1 226 48 48 SER CA C 58.104 0.050 1 227 48 48 SER CB C 65.624 0.050 1 228 48 48 SER N N 122.862 0.050 1 229 49 49 ARG H H 9.014 0.005 1 230 49 49 ARG C C 178.047 0.050 1 231 49 49 ARG CA C 59.419 0.050 1 232 49 49 ARG CB C 30.799 0.050 1 233 49 49 ARG N N 126.574 0.050 1 234 50 50 GLU H H 8.988 0.005 1 235 50 50 GLU C C 178.381 0.050 1 236 50 50 GLU CA C 61.175 0.050 1 237 50 50 GLU CB C 27.740 0.050 1 238 50 50 GLU N N 117.557 0.050 1 239 51 51 ASP H H 8.083 0.005 1 240 51 51 ASP C C 179.451 0.050 1 241 51 51 ASP CA C 56.696 0.050 1 242 51 51 ASP CB C 39.251 0.050 1 243 51 51 ASP N N 121.130 0.050 1 244 52 52 SER H H 8.523 0.005 1 245 52 52 SER C C 173.853 0.050 1 246 52 52 SER CA C 62.316 0.050 1 247 52 52 SER N N 120.044 0.050 1 248 53 53 LEU H H 7.680 0.005 1 249 53 53 LEU C C 178.123 0.050 1 250 53 53 LEU CA C 56.730 0.050 1 251 53 53 LEU CB C 38.370 0.050 1 252 53 53 LEU N N 122.106 0.050 1 253 54 54 GLN H H 8.186 0.005 1 254 54 54 GLN C C 177.066 0.050 1 255 54 54 GLN CA C 58.162 0.050 1 256 54 54 GLN CB C 27.995 0.050 1 257 54 54 GLN N N 118.227 0.050 1 258 55 55 LYS H H 7.663 0.005 1 259 55 55 LYS C C 179.343 0.050 1 260 55 55 LYS CA C 59.309 0.050 1 261 55 55 LYS CB C 31.468 0.050 1 262 55 55 LYS N N 118.690 0.050 1 263 56 56 ILE H H 7.582 0.005 1 264 56 56 ILE C C 177.356 0.050 1 265 56 56 ILE CA C 64.858 0.050 1 266 56 56 ILE CB C 37.175 0.050 1 267 56 56 ILE N N 121.149 0.050 1 268 57 57 LEU H H 8.494 0.005 1 269 57 57 LEU C C 180.927 0.050 1 270 57 57 LEU CA C 57.624 0.050 1 271 57 57 LEU CB C 38.779 0.050 1 272 57 57 LEU N N 119.847 0.050 1 273 58 58 ASP H H 8.685 0.005 1 274 58 58 ASP C C 179.126 0.050 1 275 58 58 ASP CA C 56.225 0.050 1 276 58 58 ASP CB C 39.456 0.050 1 277 58 58 ASP N N 119.587 0.050 1 278 59 59 LEU H H 7.726 0.005 1 279 59 59 LEU C C 178.231 0.050 1 280 59 59 LEU CA C 57.240 0.050 1 281 59 59 LEU CB C 40.786 0.050 1 282 59 59 LEU N N 123.029 0.050 1 283 60 60 ALA H H 7.119 0.005 1 284 60 60 ALA C C 175.839 0.050 1 285 60 60 ALA CA C 49.970 0.050 1 286 60 60 ALA CB C 20.348 0.050 1 287 60 60 ALA N N 119.200 0.050 1 288 61 61 ASP H H 7.870 0.005 1 289 61 61 ASP C C 174.597 0.050 1 290 61 61 ASP CA C 54.925 0.050 1 291 61 61 ASP CB C 39.367 0.050 1 292 61 61 ASP N N 120.964 0.050 1 293 62 62 LYS H H 7.797 0.005 1 294 62 62 LYS C C 175.382 0.050 1 295 62 62 LYS CA C 55.450 0.050 1 296 62 62 LYS CB C 32.834 0.050 1 297 62 62 LYS N N 118.817 0.050 1 298 63 63 LYS H H 8.552 0.005 1 299 63 63 LYS C C 176.129 0.050 1 300 63 63 LYS CA C 54.236 0.050 1 301 63 63 LYS CB C 32.032 0.050 1 302 63 63 LYS N N 127.354 0.050 1 303 64 64 VAL H H 8.438 0.005 1 304 64 64 VAL C C 175.620 0.050 1 305 64 64 VAL CA C 58.097 0.050 1 306 64 64 VAL CB C 34.333 0.050 1 307 64 64 VAL N N 116.945 0.050 1 308 65 65 SER H H 9.051 0.005 1 309 65 65 SER C C 174.421 0.050 1 310 65 65 SER CA C 56.989 0.050 1 311 65 65 SER CB C 64.594 0.050 1 312 65 65 SER N N 119.904 0.050 1 313 66 66 ALA H H 8.948 0.005 1 314 66 66 ALA C C 180.850 0.050 1 315 66 66 ALA CA C 54.909 0.050 1 316 66 66 ALA CB C 17.081 0.050 1 317 66 66 ALA N N 124.616 0.050 1 318 67 67 GLU H H 8.636 0.005 1 319 67 67 GLU C C 179.256 0.050 1 320 67 67 GLU CA C 59.328 0.050 1 321 67 67 GLU CB C 28.349 0.050 1 322 67 67 GLU N N 118.292 0.050 1 323 68 68 GLU H H 7.923 0.005 1 324 68 68 GLU C C 178.325 0.050 1 325 68 68 GLU CA C 58.596 0.050 1 326 68 68 GLU CB C 29.343 0.050 1 327 68 68 GLU N N 123.197 0.050 1 328 69 69 PHE H H 8.902 0.005 1 329 69 69 PHE C C 176.523 0.050 1 330 69 69 PHE CA C 61.817 0.050 1 331 69 69 PHE CB C 38.813 0.050 1 332 69 69 PHE N N 121.831 0.050 1 333 70 70 LYS H H 7.680 0.005 1 334 70 70 LYS C C 179.823 0.050 1 335 70 70 LYS CA C 58.971 0.050 1 336 70 70 LYS CB C 31.678 0.050 1 337 70 70 LYS N N 116.427 0.050 1 338 71 71 GLU H H 7.805 0.005 1 339 71 71 GLU C C 178.692 0.050 1 340 71 71 GLU CA C 58.637 0.050 1 341 71 71 GLU CB C 28.335 0.050 1 342 71 71 GLU N N 121.586 0.050 1 343 72 72 LEU H H 8.495 0.005 1 344 72 72 LEU C C 178.051 0.050 1 345 72 72 LEU CA C 57.463 0.050 1 346 72 72 LEU CB C 41.310 0.050 1 347 72 72 LEU N N 122.168 0.050 1 348 73 73 ALA H H 7.741 0.005 1 349 73 73 ALA C C 178.871 0.050 1 350 73 73 ALA CA C 54.935 0.050 1 351 73 73 ALA CB C 15.976 0.050 1 352 73 73 ALA N N 120.489 0.050 1 353 74 74 LYS H H 7.746 0.005 1 354 74 74 LYS C C 178.150 0.050 1 355 74 74 LYS CA C 58.945 0.050 1 356 74 74 LYS CB C 31.435 0.050 1 357 74 74 LYS N N 119.361 0.050 1 358 75 75 ARG H H 8.325 0.005 1 359 75 75 ARG C C 179.464 0.050 1 360 75 75 ARG CA C 59.143 0.050 1 361 75 75 ARG CB C 29.408 0.050 1 362 75 75 ARG N N 121.659 0.050 1 363 76 76 LYS H H 7.850 0.005 1 364 76 76 LYS C C 179.109 0.050 1 365 76 76 LYS CA C 58.628 0.050 1 366 76 76 LYS CB C 29.425 0.050 1 367 76 76 LYS N N 119.968 0.050 1 368 77 77 ASN H H 8.280 0.005 1 369 77 77 ASN C C 175.733 0.050 1 370 77 77 ASN CA C 56.936 0.050 1 371 77 77 ASN CB C 38.263 0.050 1 372 77 77 ASN N N 119.431 0.050 1 373 78 78 ASP H H 8.934 0.005 1 374 78 78 ASP C C 178.905 0.050 1 375 78 78 ASP CA C 56.835 0.050 1 376 78 78 ASP CB C 39.181 0.050 1 377 78 78 ASP N N 119.782 0.050 1 378 79 79 ASN H H 7.290 0.005 1 379 79 79 ASN C C 176.573 0.050 1 380 79 79 ASN CA C 54.893 0.050 1 381 79 79 ASN CB C 37.769 0.050 1 382 79 79 ASN N N 118.746 0.050 1 383 80 80 TYR H H 8.377 0.005 1 384 80 80 TYR C C 176.322 0.050 1 385 80 80 TYR CA C 61.477 0.050 1 386 80 80 TYR CB C 38.137 0.050 1 387 80 80 TYR N N 122.541 0.050 1 388 81 81 VAL H H 9.021 0.005 1 389 81 81 VAL C C 178.625 0.050 1 390 81 81 VAL CA C 65.404 0.050 1 391 81 81 VAL CB C 30.335 0.050 1 392 81 81 VAL N N 119.365 0.050 1 393 82 82 LYS H H 7.027 0.005 1 394 82 82 LYS C C 179.257 0.050 1 395 82 82 LYS CA C 58.746 0.050 1 396 82 82 LYS CB C 31.155 0.050 1 397 82 82 LYS N N 119.329 0.050 1 398 83 83 MET H H 7.411 0.005 1 399 83 83 MET C C 177.745 0.050 1 400 83 83 MET CA C 58.027 0.050 1 401 83 83 MET CB C 31.683 0.050 1 402 83 83 MET N N 118.076 0.050 1 403 84 84 ILE H H 7.014 0.005 1 404 84 84 ILE C C 175.923 0.050 1 405 84 84 ILE CA C 62.009 0.050 1 406 84 84 ILE CB C 36.005 0.050 1 407 84 84 ILE N N 108.889 0.050 1 408 85 85 GLN H H 6.909 0.005 1 409 85 85 GLN C C 176.055 0.050 1 410 85 85 GLN CA C 57.289 0.050 1 411 85 85 GLN CB C 27.732 0.050 1 412 85 85 GLN N N 117.931 0.050 1 413 86 86 ASP H H 7.541 0.005 1 414 86 86 ASP C C 176.745 0.050 1 415 86 86 ASP CA C 53.426 0.050 1 416 86 86 ASP CB C 40.584 0.050 1 417 86 86 ASP N N 114.689 0.050 1 418 87 87 VAL H H 7.113 0.005 1 419 87 87 VAL C C 174.161 0.050 1 420 87 87 VAL CA C 63.566 0.050 1 421 87 87 VAL CB C 30.323 0.050 1 422 87 87 VAL N N 124.797 0.050 1 423 88 88 SER H H 9.344 0.005 1 424 88 88 SER C C 173.776 0.050 1 425 88 88 SER CA C 57.097 0.050 1 426 88 88 SER CB C 65.436 0.050 1 427 88 88 SER N N 126.525 0.050 1 428 89 89 PRO C C 177.457 0.050 1 429 89 89 PRO CA C 64.738 0.050 1 430 90 90 ALA H H 7.793 0.005 1 431 90 90 ALA C C 177.847 0.050 1 432 90 90 ALA CA C 53.092 0.050 1 433 90 90 ALA CB C 17.465 0.050 1 434 90 90 ALA N N 120.167 0.050 1 435 91 91 ASP H H 8.139 0.005 1 436 91 91 ASP C C 176.551 0.050 1 437 91 91 ASP CA C 55.111 0.050 1 438 91 91 ASP CB C 40.932 0.050 1 439 91 91 ASP N N 116.201 0.050 1 440 92 92 VAL H H 7.162 0.005 1 441 92 92 VAL C C 176.832 0.050 1 442 92 92 VAL CA C 63.291 0.050 1 443 92 92 VAL CB C 30.840 0.050 1 444 92 92 VAL N N 123.827 0.050 1 445 93 93 TYR H H 9.213 0.005 1 446 93 93 TYR C C 175.050 0.050 1 447 93 93 TYR CA C 54.297 0.050 1 448 93 93 TYR CB C 33.866 0.050 1 449 93 93 TYR N N 132.094 0.050 1 450 94 94 PRO C C 177.246 0.050 1 451 94 94 PRO CA C 63.131 0.050 1 452 94 94 PRO CB C 31.344 0.050 1 453 95 95 GLY H H 8.513 0.005 1 454 95 95 GLY C C 175.841 0.050 1 455 95 95 GLY CA C 45.590 0.050 1 456 95 95 GLY N N 111.597 0.050 1 457 96 96 ILE H H 7.237 0.005 1 458 96 96 ILE C C 176.798 0.050 1 459 96 96 ILE CA C 61.048 0.050 1 460 96 96 ILE CB C 33.682 0.050 1 461 96 96 ILE N N 122.110 0.050 1 462 97 97 LEU H H 8.833 0.005 1 463 97 97 LEU C C 177.883 0.050 1 464 97 97 LEU CA C 58.008 0.050 1 465 97 97 LEU CB C 40.285 0.050 1 466 97 97 LEU N N 121.706 0.050 1 467 98 98 GLN H H 8.663 0.005 1 468 98 98 GLN C C 177.262 0.050 1 469 98 98 GLN CA C 57.498 0.050 1 470 98 98 GLN CB C 27.544 0.050 1 471 98 98 GLN N N 117.975 0.050 1 472 99 99 LEU H H 7.885 0.005 1 473 99 99 LEU C C 178.359 0.050 1 474 99 99 LEU CA C 57.699 0.050 1 475 99 99 LEU CB C 39.690 0.050 1 476 99 99 LEU N N 120.253 0.050 1 477 100 100 LEU H H 8.405 0.005 1 478 100 100 LEU C C 178.929 0.050 1 479 100 100 LEU CA C 57.828 0.050 1 480 100 100 LEU CB C 39.618 0.050 1 481 100 100 LEU N N 119.592 0.050 1 482 101 101 LYS H H 7.936 0.005 1 483 101 101 LYS C C 180.108 0.050 1 484 101 101 LYS CA C 59.883 0.050 1 485 101 101 LYS CB C 31.792 0.050 1 486 101 101 LYS N N 118.185 0.050 1 487 102 102 ASP H H 8.850 0.005 1 488 102 102 ASP C C 179.675 0.050 1 489 102 102 ASP CA C 56.986 0.050 1 490 102 102 ASP CB C 39.419 0.050 1 491 102 102 ASP N N 123.189 0.050 1 492 103 103 LEU H H 9.391 0.005 1 493 103 103 LEU C C 178.930 0.050 1 494 103 103 LEU CA C 58.150 0.050 1 495 103 103 LEU CB C 39.719 0.050 1 496 103 103 LEU N N 124.033 0.050 1 497 104 104 ARG H H 8.319 0.005 1 498 104 104 ARG C C 181.743 0.050 1 499 104 104 ARG CA C 59.156 0.050 1 500 104 104 ARG CB C 28.503 0.050 1 501 104 104 ARG N N 120.405 0.050 1 502 105 105 SER H H 8.746 0.005 1 503 105 105 SER C C 174.990 0.050 1 504 105 105 SER CA C 61.042 0.050 1 505 105 105 SER CB C 62.147 0.050 1 506 105 105 SER N N 117.633 0.050 1 507 106 106 ASN H H 7.468 0.005 1 508 106 106 ASN C C 172.214 0.050 1 509 106 106 ASN CA C 53.517 0.050 1 510 106 106 ASN CB C 39.346 0.050 1 511 106 106 ASN N N 118.621 0.050 1 512 107 107 LYS H H 7.937 0.005 1 513 107 107 LYS C C 174.911 0.050 1 514 107 107 LYS CA C 56.740 0.050 1 515 107 107 LYS CB C 27.310 0.050 1 516 107 107 LYS N N 115.263 0.050 1 517 108 108 ILE H H 8.033 0.005 1 518 108 108 ILE C C 175.594 0.050 1 519 108 108 ILE CA C 59.817 0.050 1 520 108 108 ILE CB C 36.873 0.050 1 521 108 108 ILE N N 122.847 0.050 1 522 109 109 LYS H H 7.687 0.005 1 523 109 109 LYS C C 175.535 0.050 1 524 109 109 LYS CA C 54.761 0.050 1 525 109 109 LYS CB C 32.511 0.050 1 526 109 109 LYS N N 125.452 0.050 1 527 110 110 ILE H H 9.311 0.005 1 528 110 110 ILE C C 175.603 0.050 1 529 110 110 ILE CA C 60.919 0.050 1 530 110 110 ILE CB C 40.138 0.050 1 531 110 110 ILE N N 122.472 0.050 1 532 111 111 ALA H H 8.823 0.005 1 533 111 111 ALA C C 175.701 0.050 1 534 111 111 ALA CA C 48.880 0.050 1 535 111 111 ALA CB C 23.640 0.050 1 536 111 111 ALA N N 128.647 0.050 1 537 112 112 LEU H H 8.441 0.005 1 538 112 112 LEU C C 173.721 0.050 1 539 112 112 LEU CA C 53.849 0.050 1 540 112 112 LEU CB C 43.512 0.050 1 541 112 112 LEU N N 124.146 0.050 1 542 113 113 ALA H H 9.374 0.005 1 543 113 113 ALA C C 174.657 0.050 1 544 113 113 ALA CA C 49.404 0.050 1 545 113 113 ALA CB C 18.745 0.050 1 546 113 113 ALA N N 133.964 0.050 1 547 114 114 SER H H 7.211 0.005 1 548 114 114 SER C C 176.245 0.050 1 549 114 114 SER CA C 56.105 0.050 1 550 114 114 SER CB C 64.225 0.050 1 551 114 114 SER N N 114.029 0.050 1 552 115 115 ALA H H 10.973 0.005 1 553 115 115 ALA C C 177.496 0.050 1 554 115 115 ALA CA C 52.164 0.050 1 555 115 115 ALA CB C 18.043 0.050 1 556 115 115 ALA N N 130.293 0.050 1 557 116 116 SER H H 9.238 0.005 1 558 116 116 SER C C 179.281 0.050 1 559 116 116 SER CA C 55.821 0.050 1 560 116 116 SER CB C 62.834 0.050 1 561 116 116 SER N N 114.550 0.050 1 562 117 117 LYS H H 11.142 0.005 1 563 117 117 LYS C C 177.301 0.050 1 564 117 117 LYS CA C 57.850 0.050 1 565 117 117 LYS CB C 31.087 0.050 1 566 117 117 LYS N N 137.121 0.050 1 567 118 118 ASN H H 8.349 0.005 1 568 118 118 ASN C C 174.141 0.050 1 569 118 118 ASN CA C 54.246 0.050 1 570 118 118 ASN CB C 39.457 0.050 1 571 118 118 ASN N N 117.644 0.050 1 572 119 119 GLY H H 7.474 0.005 1 573 119 119 GLY C C 172.038 0.050 1 574 119 119 GLY CA C 47.862 0.050 1 575 119 119 GLY N N 106.892 0.050 1 576 120 120 PRO C C 179.005 0.050 1 577 120 120 PRO CA C 65.768 0.050 1 578 120 120 PRO CB C 30.449 0.050 1 579 121 121 PHE H H 7.724 0.005 1 580 121 121 PHE C C 177.286 0.050 1 581 121 121 PHE CA C 60.185 0.050 1 582 121 121 PHE CB C 38.678 0.050 1 583 121 121 PHE N N 120.090 0.050 1 584 122 122 LEU H H 8.017 0.005 1 585 122 122 LEU C C 173.769 0.050 1 586 122 122 LEU CA C 57.713 0.050 1 587 122 122 LEU CB C 40.768 0.050 1 588 122 122 LEU N N 120.598 0.050 1 589 123 123 LEU H H 8.757 0.005 1 590 123 123 LEU C C 176.436 0.050 1 591 123 123 LEU CA C 55.529 0.050 1 592 123 123 LEU CB C 35.516 0.050 1 593 123 123 LEU N N 116.633 0.050 1 594 124 124 GLU H H 7.689 0.005 1 595 124 124 GLU C C 180.713 0.050 1 596 124 124 GLU CA C 58.584 0.050 1 597 124 124 GLU CB C 27.948 0.050 1 598 124 124 GLU N N 121.404 0.050 1 599 125 125 ARG H H 8.158 0.005 1 600 125 125 ARG C C 178.235 0.050 1 601 125 125 ARG CA C 56.633 0.050 1 602 125 125 ARG CB C 28.272 0.050 1 603 125 125 ARG N N 121.457 0.050 1 604 126 126 MET H H 7.313 0.005 1 605 126 126 MET C C 173.431 0.050 1 606 126 126 MET CA C 55.778 0.050 1 607 126 126 MET CB C 32.263 0.050 1 608 126 126 MET N N 113.784 0.050 1 609 127 127 ASN H H 8.041 0.005 1 610 127 127 ASN C C 175.760 0.050 1 611 127 127 ASN CA C 53.328 0.050 1 612 127 127 ASN CB C 36.367 0.050 1 613 127 127 ASN N N 117.489 0.050 1 614 128 128 LEU H H 8.678 0.005 1 615 128 128 LEU C C 177.675 0.050 1 616 128 128 LEU CA C 53.557 0.050 1 617 128 128 LEU CB C 44.508 0.050 1 618 128 128 LEU N N 114.757 0.050 1 619 129 129 THR H H 7.466 0.005 1 620 129 129 THR C C 176.231 0.050 1 621 129 129 THR CA C 66.938 0.050 1 622 129 129 THR CB C 68.347 0.050 1 623 129 129 THR N N 116.108 0.050 1 624 130 130 GLY H H 8.648 0.005 1 625 130 130 GLY C C 174.786 0.050 1 626 130 130 GLY CA C 45.474 0.050 1 627 130 130 GLY N N 106.633 0.050 1 628 131 131 TYR H H 7.805 0.005 1 629 131 131 TYR C C 174.317 0.050 1 630 131 131 TYR CA C 59.633 0.050 1 631 131 131 TYR CB C 38.582 0.050 1 632 131 131 TYR N N 116.687 0.050 1 633 132 132 PHE H H 7.387 0.005 1 634 132 132 PHE C C 175.714 0.050 1 635 132 132 PHE CA C 58.222 0.050 1 636 132 132 PHE CB C 38.745 0.050 1 637 132 132 PHE N N 115.843 0.050 1 638 133 133 ASP H H 9.196 0.005 1 639 133 133 ASP C C 176.279 0.050 1 640 133 133 ASP CA C 56.569 0.050 1 641 133 133 ASP CB C 42.163 0.050 1 642 133 133 ASP N N 125.414 0.050 1 643 134 134 ALA H H 7.725 0.005 1 644 134 134 ALA C C 175.252 0.050 1 645 134 134 ALA CA C 51.554 0.050 1 646 134 134 ALA CB C 23.471 0.050 1 647 134 134 ALA N N 115.972 0.050 1 648 135 135 ILE H H 8.640 0.005 1 649 135 135 ILE C C 175.646 0.050 1 650 135 135 ILE CA C 60.292 0.050 1 651 135 135 ILE CB C 40.020 0.050 1 652 135 135 ILE N N 121.911 0.050 1 653 136 136 ALA H H 8.592 0.005 1 654 136 136 ALA C C 175.254 0.050 1 655 136 136 ALA CA C 51.450 0.050 1 656 136 136 ALA CB C 17.831 0.050 1 657 136 136 ALA N N 131.630 0.050 1 658 137 137 ASP H H 8.355 0.005 1 659 137 137 ASP C C 176.711 0.050 1 660 137 137 ASP CA C 50.473 0.050 1 661 137 137 ASP CB C 41.249 0.050 1 662 137 137 ASP N N 125.586 0.050 1 663 138 138 PRO C C 177.871 0.050 1 664 138 138 PRO CA C 63.434 0.050 1 665 138 138 PRO CB C 31.537 0.050 1 666 139 139 ALA H H 8.824 0.005 1 667 139 139 ALA C C 178.645 0.050 1 668 139 139 ALA CA C 52.613 0.050 1 669 139 139 ALA CB C 18.009 0.050 1 670 139 139 ALA N N 119.774 0.050 1 671 140 140 GLU H H 7.585 0.005 1 672 140 140 GLU C C 176.709 0.050 1 673 140 140 GLU CA C 55.323 0.050 1 674 140 140 GLU CB C 29.817 0.050 1 675 140 140 GLU N N 116.299 0.050 1 676 141 141 VAL H H 6.859 0.005 1 677 141 141 VAL C C 175.659 0.050 1 678 141 141 VAL CA C 59.325 0.050 1 679 141 141 VAL CB C 32.139 0.050 1 680 141 141 VAL N N 112.689 0.050 1 681 142 142 ALA H H 8.703 0.005 1 682 142 142 ALA C C 177.620 0.050 1 683 142 142 ALA CA C 53.287 0.050 1 684 142 142 ALA CB C 17.807 0.050 1 685 142 142 ALA N N 125.202 0.050 1 686 143 143 ALA H H 7.280 0.005 1 687 143 143 ALA C C 175.974 0.050 1 688 143 143 ALA CA C 50.901 0.050 1 689 143 143 ALA CB C 20.748 0.050 1 690 143 143 ALA N N 119.397 0.050 1 691 144 144 SER H H 8.583 0.005 1 692 144 144 SER C C 175.464 0.050 1 693 144 144 SER CA C 56.389 0.050 1 694 144 144 SER CB C 62.646 0.050 1 695 144 144 SER N N 118.045 0.050 1 696 145 145 LYS H H 8.275 0.005 1 697 145 145 LYS C C 175.053 0.050 1 698 145 145 LYS CA C 56.973 0.050 1 699 145 145 LYS CB C 29.702 0.050 1 700 145 145 LYS N N 125.235 0.050 1 701 146 146 PRO C C 176.144 0.050 1 702 146 146 PRO CA C 62.775 0.050 1 703 146 146 PRO CB C 35.452 0.050 1 704 147 147 ALA H H 9.118 0.005 1 705 147 147 ALA C C 177.893 0.050 1 706 147 147 ALA CA C 51.403 0.050 1 707 147 147 ALA CB C 16.676 0.050 1 708 147 147 ALA N N 131.967 0.050 1 709 148 148 PRO C C 177.043 0.050 1 710 148 148 PRO CA C 63.384 0.050 1 711 148 148 PRO CB C 31.743 0.050 1 712 149 149 ASP H H 9.455 0.005 1 713 149 149 ASP C C 177.992 0.050 1 714 149 149 ASP CA C 57.943 0.050 1 715 149 149 ASP CB C 38.645 0.050 1 716 149 149 ASP N N 121.104 0.050 1 717 150 150 ILE H H 10.169 0.005 1 718 150 150 ILE C C 175.487 0.050 1 719 150 150 ILE CA C 62.340 0.050 1 720 150 150 ILE CB C 37.599 0.050 1 721 150 150 ILE N N 121.387 0.050 1 722 151 151 PHE H H 7.235 0.005 1 723 151 151 PHE C C 177.593 0.050 1 724 151 151 PHE CA C 62.964 0.050 1 725 151 151 PHE CB C 38.225 0.050 1 726 151 151 PHE N N 121.213 0.050 1 727 152 152 ILE H H 7.878 0.005 1 728 152 152 ILE C C 177.476 0.050 1 729 152 152 ILE CA C 65.573 0.050 1 730 152 152 ILE CB C 37.258 0.050 1 731 152 152 ILE N N 120.684 0.050 1 732 153 153 ALA H H 8.515 0.005 1 733 153 153 ALA C C 180.690 0.050 1 734 153 153 ALA CA C 54.094 0.050 1 735 153 153 ALA CB C 17.372 0.050 1 736 153 153 ALA N N 120.576 0.050 1 737 154 154 ALA H H 7.840 0.005 1 738 154 154 ALA C C 176.416 0.050 1 739 154 154 ALA CA C 54.968 0.050 1 740 154 154 ALA CB C 17.581 0.050 1 741 154 154 ALA N N 122.807 0.050 1 742 155 155 ALA H H 7.578 0.005 1 743 155 155 ALA C C 179.558 0.050 1 744 155 155 ALA CA C 54.068 0.050 1 745 155 155 ALA CB C 15.994 0.050 1 746 155 155 ALA N N 118.812 0.050 1 747 156 156 HIS H H 8.565 0.005 1 748 156 156 HIS C C 179.672 0.050 1 749 156 156 HIS CA C 58.165 0.050 1 750 156 156 HIS CB C 29.066 0.050 1 751 156 156 HIS N N 117.490 0.050 1 752 157 157 ALA H H 8.337 0.005 1 753 157 157 ALA C C 179.180 0.050 1 754 157 157 ALA CA C 53.926 0.050 1 755 157 157 ALA CB C 17.585 0.050 1 756 157 157 ALA N N 122.269 0.050 1 757 158 158 VAL H H 7.271 0.005 1 758 158 158 VAL C C 175.390 0.050 1 759 158 158 VAL CA C 59.236 0.050 1 760 158 158 VAL CB C 30.206 0.050 1 761 158 158 VAL N N 107.906 0.050 1 762 159 159 GLY H H 7.837 0.005 1 763 159 159 GLY C C 174.457 0.050 1 764 159 159 GLY CA C 45.824 0.050 1 765 159 159 GLY N N 110.566 0.050 1 766 160 160 VAL H H 7.735 0.005 1 767 160 160 VAL C C 174.035 0.050 1 768 160 160 VAL CA C 58.714 0.050 1 769 160 160 VAL CB C 33.818 0.050 1 770 160 160 VAL N N 117.216 0.050 1 771 161 161 ALA H H 8.703 0.005 1 772 161 161 ALA C C 178.659 0.050 1 773 161 161 ALA CA C 49.422 0.050 1 774 161 161 ALA CB C 17.110 0.050 1 775 161 161 ALA N N 125.902 0.050 1 776 162 162 PRO C C 177.263 0.050 1 777 162 162 PRO CA C 65.585 0.050 1 778 162 162 PRO CB C 30.825 0.050 1 779 163 163 SER H H 7.787 0.005 1 780 163 163 SER C C 175.800 0.050 1 781 163 163 SER CA C 59.722 0.050 1 782 163 163 SER CB C 61.737 0.050 1 783 163 163 SER N N 107.253 0.050 1 784 164 164 GLU H H 7.877 0.005 1 785 164 164 GLU C C 174.498 0.050 1 786 164 164 GLU CA C 55.541 0.050 1 787 164 164 GLU CB C 29.155 0.050 1 788 164 164 GLU N N 122.334 0.050 1 789 165 165 SER H H 8.051 0.005 1 790 165 165 SER C C 172.049 0.050 1 791 165 165 SER CA C 57.344 0.050 1 792 165 165 SER CB C 65.181 0.050 1 793 165 165 SER N N 115.069 0.050 1 794 166 166 ILE H H 7.686 0.005 1 795 166 166 ILE C C 174.949 0.050 1 796 166 166 ILE CA C 58.870 0.050 1 797 166 166 ILE CB C 40.898 0.050 1 798 166 166 ILE N N 122.196 0.050 1 799 167 167 GLY H H 8.885 0.005 1 800 167 167 GLY C C 170.077 0.050 1 801 167 167 GLY CA C 43.312 0.050 1 802 167 167 GLY N N 113.401 0.050 1 803 168 168 LEU H H 7.992 0.005 1 804 168 168 LEU C C 175.340 0.050 1 805 168 168 LEU CA C 52.891 0.050 1 806 168 168 LEU CB C 40.673 0.050 1 807 168 168 LEU N N 124.606 0.050 1 808 169 169 GLU H H 6.970 0.005 1 809 169 169 GLU C C 173.986 0.050 1 810 169 169 GLU CA C 55.881 0.050 1 811 169 169 GLU CB C 39.568 0.050 1 812 169 169 GLU N N 124.620 0.050 1 813 170 170 ASP H H 8.512 0.005 1 814 170 170 ASP C C 175.022 0.050 1 815 170 170 ASP CA C 52.059 0.050 1 816 170 170 ASP N N 116.974 0.050 1 817 171 171 SER H H 8.520 0.005 1 818 171 171 SER C C 173.882 0.050 1 819 171 171 SER CA C 56.096 0.050 1 820 171 171 SER CB C 67.583 0.050 1 821 171 171 SER N N 117.377 0.050 1 822 172 172 GLN H H 9.262 0.005 1 823 172 172 GLN C C 179.186 0.050 1 824 172 172 GLN CA C 59.236 0.050 1 825 172 172 GLN CB C 27.480 0.050 1 826 172 172 GLN N N 124.489 0.050 1 827 173 173 ALA H H 8.712 0.005 1 828 173 173 ALA C C 179.732 0.050 1 829 173 173 ALA CA C 53.944 0.050 1 830 173 173 ALA CB C 16.829 0.050 1 831 173 173 ALA N N 121.317 0.050 1 832 174 174 GLY H H 8.341 0.005 1 833 174 174 GLY C C 175.791 0.050 1 834 174 174 GLY CA C 45.891 0.050 1 835 174 174 GLY N N 107.404 0.050 1 836 175 175 ILE H H 8.605 0.005 1 837 175 175 ILE C C 177.754 0.050 1 838 175 175 ILE CA C 61.823 0.050 1 839 175 175 ILE CB C 34.248 0.050 1 840 175 175 ILE N N 123.517 0.050 1 841 176 176 GLN H H 7.630 0.005 1 842 176 176 GLN C C 176.820 0.050 1 843 176 176 GLN CA C 58.114 0.050 1 844 176 176 GLN CB C 27.056 0.050 1 845 176 176 GLN N N 120.684 0.050 1 846 177 177 ALA H H 7.709 0.005 1 847 177 177 ALA C C 179.677 0.050 1 848 177 177 ALA CA C 54.761 0.050 1 849 177 177 ALA CB C 18.985 0.050 1 850 177 177 ALA N N 123.139 0.050 1 851 178 178 ILE H H 8.175 0.005 1 852 178 178 ILE C C 180.781 0.050 1 853 178 178 ILE CA C 64.686 0.050 1 854 178 178 ILE CB C 36.228 0.050 1 855 178 178 ILE N N 118.005 0.050 1 856 179 179 LYS H H 8.565 0.005 1 857 179 179 LYS C C 180.699 0.050 1 858 179 179 LYS CA C 59.820 0.050 1 859 179 179 LYS CB C 31.740 0.050 1 860 179 179 LYS N N 121.221 0.050 1 861 180 180 ASP H H 8.448 0.005 1 862 180 180 ASP C C 177.119 0.050 1 863 180 180 ASP CA C 56.075 0.050 1 864 180 180 ASP CB C 38.767 0.050 1 865 180 180 ASP N N 118.942 0.050 1 866 181 181 SER H H 8.189 0.005 1 867 181 181 SER C C 173.735 0.050 1 868 181 181 SER CA C 60.367 0.050 1 869 181 181 SER CB C 64.268 0.050 1 870 181 181 SER N N 117.821 0.050 1 871 182 182 GLY H H 7.202 0.005 1 872 182 182 GLY C C 173.456 0.050 1 873 182 182 GLY CA C 44.185 0.050 1 874 182 182 GLY N N 109.338 0.050 1 875 183 183 ALA H H 7.314 0.005 1 876 183 183 ALA C C 174.625 0.050 1 877 183 183 ALA CA C 50.719 0.050 1 878 183 183 ALA CB C 19.201 0.050 1 879 183 183 ALA N N 124.555 0.050 1 880 184 184 LEU H H 8.067 0.005 1 881 184 184 LEU C C 174.693 0.050 1 882 184 184 LEU CA C 51.799 0.050 1 883 184 184 LEU N N 123.131 0.050 1 884 185 185 PRO C C 176.591 0.050 1 885 185 185 PRO CA C 60.692 0.050 1 886 186 186 ILE H H 8.429 0.005 1 887 186 186 ILE C C 178.433 0.050 1 888 186 186 ILE CA C 61.355 0.050 1 889 186 186 ILE CB C 37.883 0.050 1 890 186 186 ILE N N 119.984 0.050 1 891 187 187 GLY H H 8.946 0.005 1 892 187 187 GLY C C 170.502 0.050 1 893 187 187 GLY CA C 44.655 0.050 1 894 187 187 GLY N N 116.418 0.050 1 895 188 188 VAL H H 8.076 0.005 1 896 188 188 VAL C C 173.867 0.050 1 897 188 188 VAL CA C 57.065 0.050 1 898 188 188 VAL CB C 31.837 0.050 1 899 188 188 VAL N N 119.590 0.050 1 900 189 189 GLY H H 8.275 0.005 1 901 189 189 GLY C C 171.051 0.050 1 902 189 189 GLY CA C 44.117 0.050 1 903 189 189 GLY N N 113.527 0.050 1 904 190 190 ARG H H 8.643 0.005 1 905 190 190 ARG CA C 52.317 0.050 1 906 190 190 ARG CB C 30.113 0.050 1 907 190 190 ARG N N 121.518 0.050 1 908 191 191 PRO C C 178.554 0.050 1 909 191 191 PRO CA C 64.196 0.050 1 910 191 191 PRO CB C 30.827 0.050 1 911 192 192 GLU H H 9.680 0.005 1 912 192 192 GLU C C 176.573 0.050 1 913 192 192 GLU CA C 59.260 0.050 1 914 192 192 GLU CB C 27.561 0.050 1 915 192 192 GLU N N 119.375 0.050 1 916 193 193 ASP H H 7.177 0.005 1 917 193 193 ASP C C 176.611 0.050 1 918 193 193 ASP CA C 54.892 0.050 1 919 193 193 ASP CB C 41.643 0.050 1 920 193 193 ASP N N 116.066 0.050 1 921 194 194 LEU H H 7.580 0.005 1 922 194 194 LEU C C 176.322 0.050 1 923 194 194 LEU CA C 55.142 0.050 1 924 194 194 LEU CB C 42.519 0.050 1 925 194 194 LEU N N 116.861 0.050 1 926 195 195 GLY H H 8.069 0.005 1 927 195 195 GLY C C 172.468 0.050 1 928 195 195 GLY CA C 43.513 0.050 1 929 195 195 GLY N N 108.441 0.050 1 930 196 196 ASP H H 7.983 0.005 1 931 196 196 ASP C C 176.733 0.050 1 932 196 196 ASP CA C 53.559 0.050 1 933 196 196 ASP CB C 40.882 0.050 1 934 196 196 ASP N N 117.376 0.050 1 935 197 197 ASP H H 9.016 0.005 1 936 197 197 ASP C C 175.209 0.050 1 937 197 197 ASP CA C 53.385 0.050 1 938 197 197 ASP CB C 39.479 0.050 1 939 197 197 ASP N N 117.497 0.050 1 940 198 198 ILE H H 6.834 0.005 1 941 198 198 ILE C C 175.208 0.050 1 942 198 198 ILE CA C 58.123 0.050 1 943 198 198 ILE CB C 40.576 0.050 1 944 198 198 ILE N N 113.430 0.050 1 945 199 199 VAL H H 8.955 0.005 1 946 199 199 VAL C C 174.129 0.050 1 947 199 199 VAL CA C 63.550 0.050 1 948 199 199 VAL CB C 30.209 0.050 1 949 199 199 VAL N N 126.010 0.050 1 950 200 200 ILE H H 8.013 0.005 1 951 200 200 ILE C C 175.927 0.050 1 952 200 200 ILE CA C 57.902 0.050 1 953 200 200 ILE CB C 40.984 0.050 1 954 200 200 ILE N N 126.796 0.050 1 955 201 201 VAL H H 8.831 0.005 1 956 201 201 VAL C C 174.268 0.050 1 957 201 201 VAL CA C 56.123 0.050 1 958 201 201 VAL CB C 31.433 0.050 1 959 201 201 VAL N N 120.833 0.050 1 960 202 202 PRO C C 177.058 0.050 1 961 202 202 PRO CA C 63.713 0.050 1 962 202 202 PRO CB C 31.150 0.050 1 963 203 203 ASP H H 6.867 0.005 1 964 203 203 ASP C C 175.479 0.050 1 965 203 203 ASP CA C 53.045 0.050 1 966 203 203 ASP CB C 41.347 0.050 1 967 203 203 ASP N N 110.688 0.050 1 968 204 204 THR H H 8.257 0.005 1 969 204 204 THR C C 176.353 0.050 1 970 204 204 THR CA C 65.106 0.050 1 971 204 204 THR CB C 68.832 0.050 1 972 204 204 THR N N 109.335 0.050 1 973 205 205 SER H H 8.943 0.005 1 974 205 205 SER C C 175.501 0.050 1 975 205 205 SER CA C 61.102 0.050 1 976 205 205 SER CB C 61.839 0.050 1 977 205 205 SER N N 119.898 0.050 1 978 206 206 HIS H H 7.199 0.005 1 979 206 206 HIS C C 176.642 0.050 1 980 206 206 HIS CA C 56.776 0.050 1 981 206 206 HIS CB C 30.308 0.050 1 982 206 206 HIS N N 119.030 0.050 1 983 207 207 TYR H H 7.843 0.005 1 984 207 207 TYR C C 173.350 0.050 1 985 207 207 TYR CA C 54.106 0.050 1 986 207 207 TYR CB C 35.107 0.050 1 987 207 207 TYR N N 120.155 0.050 1 988 208 208 THR H H 7.438 0.005 1 989 208 208 THR C C 174.540 0.050 1 990 208 208 THR CA C 57.821 0.050 1 991 208 208 THR CB C 71.025 0.050 1 992 208 208 THR N N 115.198 0.050 1 993 209 209 LEU H H 9.514 0.005 1 994 209 209 LEU C C 177.676 0.050 1 995 209 209 LEU CA C 58.203 0.050 1 996 209 209 LEU CB C 39.686 0.050 1 997 209 209 LEU N N 125.461 0.050 1 998 210 210 GLU H H 8.614 0.005 1 999 210 210 GLU C C 178.671 0.050 1 1000 210 210 GLU CA C 59.399 0.050 1 1001 210 210 GLU CB C 28.433 0.050 1 1002 210 210 GLU N N 117.053 0.050 1 1003 211 211 PHE H H 8.224 0.005 1 1004 211 211 PHE C C 176.625 0.050 1 1005 211 211 PHE CA C 60.703 0.050 1 1006 211 211 PHE CB C 39.368 0.050 1 1007 211 211 PHE N N 122.734 0.050 1 1008 212 212 LEU H H 8.424 0.005 1 1009 212 212 LEU C C 178.907 0.050 1 1010 212 212 LEU CA C 58.708 0.050 1 1011 212 212 LEU CB C 39.566 0.050 1 1012 212 212 LEU N N 119.981 0.050 1 1013 213 213 LYS H H 8.411 0.005 1 1014 213 213 LYS C C 177.930 0.050 1 1015 213 213 LYS CA C 60.434 0.050 1 1016 213 213 LYS CB C 31.812 0.050 1 1017 213 213 LYS N N 116.667 0.050 1 1018 214 214 GLU H H 7.819 0.005 1 1019 214 214 GLU C C 179.422 0.050 1 1020 214 214 GLU CA C 58.994 0.050 1 1021 214 214 GLU CB C 28.521 0.050 1 1022 214 214 GLU N N 120.878 0.050 1 1023 215 215 VAL H H 8.267 0.005 1 1024 215 215 VAL C C 178.256 0.050 1 1025 215 215 VAL CA C 65.656 0.050 1 1026 215 215 VAL CB C 30.512 0.050 1 1027 215 215 VAL N N 120.752 0.050 1 1028 216 216 TRP H H 8.482 0.005 1 1029 216 216 TRP CA C 60.447 0.050 1 1030 216 216 TRP CB C 28.526 0.050 1 1031 216 216 TRP N N 120.995 0.050 1 1032 217 217 LEU H H 8.262 0.005 1 1033 217 217 LEU C C 179.748 0.050 1 1034 217 217 LEU CA C 56.887 0.050 1 1035 217 217 LEU CB C 40.680 0.050 1 1036 217 217 LEU N N 117.464 0.050 1 1037 218 218 GLN H H 7.870 0.005 1 1038 218 218 GLN C C 177.543 0.050 1 1039 218 218 GLN CA C 56.992 0.050 1 1040 218 218 GLN CB C 27.750 0.050 1 1041 218 218 GLN N N 118.557 0.050 1 1042 219 219 LYS H H 7.566 0.005 1 1043 219 219 LYS C C 176.444 0.050 1 1044 219 219 LYS CA C 55.327 0.050 1 1045 219 219 LYS CB C 31.180 0.050 1 1046 219 219 LYS N N 118.462 0.050 1 1047 220 220 GLN H H 7.680 0.005 1 1048 220 220 GLN C C 174.925 0.050 1 1049 220 220 GLN CA C 55.005 0.050 1 1050 220 220 GLN CB C 27.696 0.050 1 1051 220 220 GLN N N 120.250 0.050 1 1052 221 221 LYS H H 7.591 0.005 1 1053 221 221 LYS C C 181.351 0.050 1 1054 221 221 LYS CA C 57.115 0.050 1 1055 221 221 LYS CB C 32.227 0.050 1 1056 221 221 LYS N N 127.828 0.050 1 stop_ save_