data_28097 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, 13C backbone resonance assignments of the P146A variant of beta-phosphoglucomutase in a transition state analogue complex with glucose 6-phosphate and trifluoromagnesate (MgF3-) ; _BMRB_accession_number 28097 _BMRB_flat_file_name bmr28097.str _Entry_type original _Submission_date 2020-03-10 _Accession_date 2020-03-10 _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. . 2 Cruz-Navarrete F. Aaron . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 211 "13C chemical shifts" 641 "15N chemical shifts" 211 "19F chemical shifts" 3 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-04 update BMRB 'update entry citation' 2020-11-02 update BMRB 'update entry citation' 2020-09-03 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27920 'Backbone resonance assignments of the P146A variant of beta-phosphoglucomutase in its substrate-free form' 28095 'binary complex; bPGM-Mg; with cis K145-P146 peptide bond' 28096 'binary complex; bPGM-Mg; with trans K145-P146 peptide bond' 7234 ; Backbone resonance assignments of wild-type beta-phosphoglucomutase in a transition state analogue complex with glucose 6-phosphate and trifluoromagnesate ; stop_ _Original_release_date 2020-03-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Allomorphy as a mechanism of post-translational control of enzyme activity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33139716 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wood Henry P. . 2 Cruz-Navarrete F Aaron . 3 Baxter Nicola J. . 4 Trevitt Clare R. . 5 Robertson Angus J. . 6 Dix Samuel R. . 7 Hounslow Andrea M. . 8 Cliff Matthew J. . 9 Waltho Jonathan P. . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume 11 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5538 _Page_last 5538 _Year 2020 _Details . loop_ _Keyword 'NMR spectroscopy' 'X-ray crystallography' allomorphy 'cis-trans proline isomerisation' 'enzyme regulation' 'phosphoryl transfer enzyme' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'bPGM-P146A-Mg-MgF3-G6P TSA complex' _Enzyme_commission_number 'EC 5.4.2.6' loop_ _Mol_system_component_name _Mol_label bPGM-P146A $beta-phosphoglucomutase Mg $entity_MG MgF3 $entity_MGF G6P $entity_G6P stop_ _System_molecular_weight 24549.436 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'The wild-type enzyme catalyses the reversible interconversion of beta-glucose 1-phosphate and beta-glucose 6-phosphate' stop_ _Database_query_date . _Details ; This is a transition state analogue complex involving the P146A variant of beta-phosphoglucomutase, a catalytic Mg ion, glucose 6-phosphate and trifluoromagnesate (MgF3-). ; save_ ######################## # Monomeric polymers # ######################## save_beta-phosphoglucomutase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common beta-phosphoglucomutase _Molecular_mass 24183.61 _Mol_thiol_state 'all free' loop_ _Biological_function 'The wild-type enzyme 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 ; MFKAVLFDLDGVITDTAEYH FRAWKALAEEIGINGVDRQF NEQLKGVSREDSLQKILDLA DKKVSAEEFKELAKRKNDNY VKMIQDVSPADVYPGILQLL KDLRSNKIKIALASASKNGP FLLERMNLTGYFDAIADPAE VAASKAAPDIFIAAAHAVGV APSESIGLEDSQAGIQAIKD SGALPIGVGRPEDLGDDIVI VPDTSHYTLEFLKEVWLQKQ K ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PHE 3 LYS 4 ALA 5 VAL 6 LEU 7 PHE 8 ASP 9 LEU 10 ASP 11 GLY 12 VAL 13 ILE 14 THR 15 ASP 16 THR 17 ALA 18 GLU 19 TYR 20 HIS 21 PHE 22 ARG 23 ALA 24 TRP 25 LYS 26 ALA 27 LEU 28 ALA 29 GLU 30 GLU 31 ILE 32 GLY 33 ILE 34 ASN 35 GLY 36 VAL 37 ASP 38 ARG 39 GLN 40 PHE 41 ASN 42 GLU 43 GLN 44 LEU 45 LYS 46 GLY 47 VAL 48 SER 49 ARG 50 GLU 51 ASP 52 SER 53 LEU 54 GLN 55 LYS 56 ILE 57 LEU 58 ASP 59 LEU 60 ALA 61 ASP 62 LYS 63 LYS 64 VAL 65 SER 66 ALA 67 GLU 68 GLU 69 PHE 70 LYS 71 GLU 72 LEU 73 ALA 74 LYS 75 ARG 76 LYS 77 ASN 78 ASP 79 ASN 80 TYR 81 VAL 82 LYS 83 MET 84 ILE 85 GLN 86 ASP 87 VAL 88 SER 89 PRO 90 ALA 91 ASP 92 VAL 93 TYR 94 PRO 95 GLY 96 ILE 97 LEU 98 GLN 99 LEU 100 LEU 101 LYS 102 ASP 103 LEU 104 ARG 105 SER 106 ASN 107 LYS 108 ILE 109 LYS 110 ILE 111 ALA 112 LEU 113 ALA 114 SER 115 ALA 116 SER 117 LYS 118 ASN 119 GLY 120 PRO 121 PHE 122 LEU 123 LEU 124 GLU 125 ARG 126 MET 127 ASN 128 LEU 129 THR 130 GLY 131 TYR 132 PHE 133 ASP 134 ALA 135 ILE 136 ALA 137 ASP 138 PRO 139 ALA 140 GLU 141 VAL 142 ALA 143 ALA 144 SER 145 LYS 146 ALA 147 ALA 148 PRO 149 ASP 150 ILE 151 PHE 152 ILE 153 ALA 154 ALA 155 ALA 156 HIS 157 ALA 158 VAL 159 GLY 160 VAL 161 ALA 162 PRO 163 SER 164 GLU 165 SER 166 ILE 167 GLY 168 LEU 169 GLU 170 ASP 171 SER 172 GLN 173 ALA 174 GLY 175 ILE 176 GLN 177 ALA 178 ILE 179 LYS 180 ASP 181 SER 182 GLY 183 ALA 184 LEU 185 PRO 186 ILE 187 GLY 188 VAL 189 GLY 190 ARG 191 PRO 192 GLU 193 ASP 194 LEU 195 GLY 196 ASP 197 ASP 198 ILE 199 VAL 200 ILE 201 VAL 202 PRO 203 ASP 204 THR 205 SER 206 HIS 207 TYR 208 THR 209 LEU 210 GLU 211 PHE 212 LEU 213 LYS 214 GLU 215 VAL 216 TRP 217 LEU 218 GLN 219 LYS 220 GLN 221 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_MG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_MG (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_ save_MGF _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_MGF (TRIFLUOROMAGNESATE)" _BMRB_code MGF _PDB_code MGF _Molecular_mass 81.300 _Mol_charge -1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons F1 F1 F . 0 . ? MG MG MG . -1 . ? F2 F2 F . 0 . ? F3 F3 F . 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 F1 MG ? ? SING MG F2 ? ? SING MG F3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_G6P _Saveframe_category ligand _Mol_type "non-polymer (D-SACCHARIDE)" _Name_common "entity_G6P (ALPHA-D-GLUCOSE-6-PHOSPHATE)" _BMRB_code G6P _PDB_code G6P _Molecular_mass 260.136 _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 C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HO1 HO1 H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO1P HO1P H . 0 . ? HO2P HO2P 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 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING O1 HO1 ? ? SING O2 HO2 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 P ? ? SING P O1P ? ? SING P O2P ? ? DOUB P O3P ? ? SING O1P HO1P ? ? SING O2P HO2P ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $beta-phosphoglucomutase 'Lactococcus lactis' 1358 Bacteria . Lactococcus lactis pgmB 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 . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $beta-phosphoglucomutase 1 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' 'potassium HEPES buffer' 50 mM 'natural abundance' 'magnesium chloride' 5 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-99% 2H]' EDTA 1 mM 'natural abundance' TSP 1 mM [U-2H] NaF 15 mM 'natural abundance' 'glucose 6-phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version '2.1 and 4.0' 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' 'data analysis' 'peak picking' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance I' _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance NEO' _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 500 _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_HN(CA)CO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HN(CA)CO' _Sample_label $sample_1 save_ save_3D_TROSY_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HNCACB' _Sample_label $sample_1 save_ save_1D_19F_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 19F' _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' 116 . 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 ; Three 19F resonances of trifluoromagnesate present in the transition state analogue complex of the P146A variant of beta-phosphoglucomutase, a catalytic Mg ion, glucose 6-phosphate and trifluoromagnesate (MgF3-) have also been deposited. ; 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 trichlorofluoromethane F 19 'methyl fluorine' ppm 0.00 na indirect . . . 0.94094008 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN $Felix stop_ loop_ _Experiment_label '2D 1H-15N TROSY' '3D TROSY HN(CA)CO' '3D TROSY HNCACB' '1D 19F' 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-P146A _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 5.288 0.005 1 2 2 2 PHE C C 173.952 0.050 1 3 2 2 PHE N N 117.191 0.050 1 4 3 3 LYS H H 8.769 0.005 1 5 3 3 LYS C C 176.573 0.050 1 6 3 3 LYS CA C 55.850 0.050 1 7 3 3 LYS CB C 35.673 0.050 1 8 3 3 LYS N N 116.296 0.050 1 9 4 4 ALA H H 7.674 0.005 1 10 4 4 ALA C C 175.344 0.050 1 11 4 4 ALA CA C 50.700 0.050 1 12 4 4 ALA CB C 22.500 0.050 1 13 4 4 ALA N N 121.040 0.050 1 14 5 5 VAL H H 8.699 0.005 1 15 5 5 VAL C C 172.842 0.050 1 16 5 5 VAL CA C 61.099 0.050 1 17 5 5 VAL CB C 32.652 0.050 1 18 5 5 VAL N N 119.949 0.050 1 19 6 6 LEU H H 9.380 0.005 1 20 6 6 LEU C C 175.606 0.050 1 21 6 6 LEU CA C 51.730 0.050 1 22 6 6 LEU CB C 40.293 0.050 1 23 6 6 LEU N N 126.110 0.050 1 24 7 7 PHE H H 9.603 0.005 1 25 7 7 PHE C C 177.674 0.050 1 26 7 7 PHE CA C 59.342 0.050 1 27 7 7 PHE CB C 40.435 0.050 1 28 7 7 PHE N N 122.922 0.050 1 29 8 8 ASP H H 7.420 0.005 1 30 8 8 ASP C C 172.843 0.050 1 31 8 8 ASP CA C 54.487 0.050 1 32 8 8 ASP CB C 43.777 0.050 1 33 8 8 ASP N N 122.719 0.050 1 34 9 9 LEU H H 7.890 0.005 1 35 9 9 LEU C C 179.997 0.050 1 36 9 9 LEU CA C 56.938 0.050 1 37 9 9 LEU CB C 44.287 0.050 1 38 9 9 LEU N N 120.156 0.050 1 39 10 10 ASP H H 9.731 0.005 1 40 10 10 ASP C C 176.336 0.050 1 41 10 10 ASP CA C 56.793 0.050 1 42 10 10 ASP CB C 38.183 0.050 1 43 10 10 ASP N N 124.636 0.050 1 44 11 11 GLY H H 8.871 0.005 1 45 11 11 GLY C C 171.662 0.050 1 46 11 11 GLY CA C 45.414 0.050 1 47 11 11 GLY N N 117.009 0.050 1 48 12 12 VAL H H 7.827 0.005 1 49 12 12 VAL C C 173.376 0.050 1 50 12 12 VAL CA C 64.454 0.050 1 51 12 12 VAL CB C 33.344 0.050 1 52 12 12 VAL N N 119.207 0.050 1 53 13 13 ILE H H 8.748 0.005 1 54 13 13 ILE C C 175.340 0.050 1 55 13 13 ILE CA C 62.971 0.050 1 56 13 13 ILE CB C 37.990 0.050 1 57 13 13 ILE N N 115.773 0.050 1 58 14 14 THR H H 7.260 0.005 1 59 14 14 THR C C 173.181 0.050 1 60 14 14 THR CA C 59.505 0.050 1 61 14 14 THR CB C 67.692 0.050 1 62 14 14 THR N N 110.172 0.050 1 63 15 15 ASP H H 8.030 0.005 1 64 15 15 ASP C C 177.159 0.050 1 65 15 15 ASP CA C 54.153 0.050 1 66 15 15 ASP CB C 39.893 0.050 1 67 15 15 ASP N N 127.510 0.050 1 68 16 16 THR H H 7.781 0.005 1 69 16 16 THR CA C 63.480 0.050 1 70 16 16 THR CB C 65.956 0.050 1 71 16 16 THR N N 108.755 0.050 1 72 17 17 ALA H H 7.212 0.005 1 73 17 17 ALA C C 181.585 0.050 1 74 17 17 ALA CA C 55.461 0.050 1 75 17 17 ALA CB C 16.760 0.050 1 76 17 17 ALA N N 124.128 0.050 1 77 18 18 GLU H H 8.111 0.005 1 78 18 18 GLU C C 178.210 0.050 1 79 18 18 GLU CA C 58.554 0.050 1 80 18 18 GLU CB C 28.123 0.050 1 81 18 18 GLU N N 122.089 0.050 1 82 19 19 TYR H H 6.632 0.005 1 83 19 19 TYR C C 177.986 0.050 1 84 19 19 TYR CA C 59.794 0.050 1 85 19 19 TYR CB C 36.445 0.050 1 86 19 19 TYR N N 118.182 0.050 1 87 20 20 HIS H H 8.452 0.005 1 88 20 20 HIS C C 177.625 0.050 1 89 20 20 HIS CA C 61.289 0.050 1 90 20 20 HIS CB C 30.932 0.050 1 91 20 20 HIS N N 120.417 0.050 1 92 21 21 PHE H H 7.826 0.005 1 93 21 21 PHE C C 176.617 0.050 1 94 21 21 PHE CA C 59.904 0.050 1 95 21 21 PHE CB C 37.716 0.050 1 96 21 21 PHE N N 117.728 0.050 1 97 22 22 ARG H H 8.431 0.005 1 98 22 22 ARG C C 179.946 0.050 1 99 22 22 ARG CA C 59.171 0.050 1 100 22 22 ARG CB C 29.553 0.050 1 101 22 22 ARG N N 117.662 0.050 1 102 23 23 ALA H H 8.584 0.005 1 103 23 23 ALA C C 180.393 0.050 1 104 23 23 ALA CA C 54.640 0.050 1 105 23 23 ALA CB C 18.000 0.050 1 106 23 23 ALA N N 121.957 0.050 1 107 24 24 TRP H H 8.918 0.005 1 108 24 24 TRP C C 178.597 0.050 1 109 24 24 TRP CA C 59.732 0.050 1 110 24 24 TRP CB C 29.215 0.050 1 111 24 24 TRP N N 121.728 0.050 1 112 25 25 LYS H H 8.955 0.005 1 113 25 25 LYS C C 178.075 0.050 1 114 25 25 LYS CA C 59.860 0.050 1 115 25 25 LYS CB C 31.668 0.050 1 116 25 25 LYS N N 120.732 0.050 1 117 26 26 ALA H H 7.716 0.005 1 118 26 26 ALA C C 180.701 0.050 1 119 26 26 ALA CA C 54.489 0.050 1 120 26 26 ALA CB C 17.251 0.050 1 121 26 26 ALA N N 119.593 0.050 1 122 27 27 LEU H H 7.607 0.005 1 123 27 27 LEU C C 178.641 0.050 1 124 27 27 LEU CA C 57.134 0.050 1 125 27 27 LEU CB C 40.804 0.050 1 126 27 27 LEU N N 120.887 0.050 1 127 28 28 ALA H H 8.659 0.005 1 128 28 28 ALA C C 179.947 0.050 1 129 28 28 ALA CA C 55.268 0.050 1 130 28 28 ALA CB C 17.518 0.050 1 131 28 28 ALA N N 120.926 0.050 1 132 29 29 GLU H H 8.351 0.005 1 133 29 29 GLU C C 180.617 0.050 1 134 29 29 GLU CA C 58.878 0.050 1 135 29 29 GLU CB C 28.138 0.050 1 136 29 29 GLU N N 116.854 0.050 1 137 30 30 GLU H H 7.949 0.005 1 138 30 30 GLU C C 178.926 0.050 1 139 30 30 GLU CA C 59.038 0.050 1 140 30 30 GLU CB C 28.741 0.050 1 141 30 30 GLU N N 121.587 0.050 1 142 31 31 ILE H H 7.631 0.005 1 143 31 31 ILE C C 175.944 0.050 1 144 31 31 ILE CA C 60.791 0.050 1 145 31 31 ILE CB C 36.836 0.050 1 146 31 31 ILE N N 111.540 0.050 1 147 32 32 GLY H H 7.581 0.005 1 148 32 32 GLY C C 174.474 0.050 1 149 32 32 GLY CA C 45.972 0.050 1 150 32 32 GLY N N 109.360 0.050 1 151 33 33 ILE H H 8.426 0.005 1 152 33 33 ILE C C 175.039 0.050 1 153 33 33 ILE CA C 61.173 0.050 1 154 33 33 ILE CB C 38.306 0.050 1 155 33 33 ILE N N 123.041 0.050 1 156 34 34 ASN H H 8.498 0.005 1 157 34 34 ASN C C 175.393 0.050 1 158 34 34 ASN CA C 52.872 0.050 1 159 34 34 ASN CB C 39.443 0.050 1 160 34 34 ASN N N 126.023 0.050 1 161 35 35 GLY H H 7.789 0.005 1 162 35 35 GLY C C 174.064 0.050 1 163 35 35 GLY CA C 44.800 0.050 1 164 35 35 GLY N N 106.741 0.050 1 165 36 36 VAL H H 8.650 0.005 1 166 36 36 VAL C C 173.605 0.050 1 167 36 36 VAL CA C 62.349 0.050 1 168 36 36 VAL CB C 27.919 0.050 1 169 36 36 VAL N N 123.076 0.050 1 170 37 37 ASP H H 7.528 0.005 1 171 37 37 ASP C C 176.358 0.050 1 172 37 37 ASP CA C 50.801 0.050 1 173 37 37 ASP CB C 41.852 0.050 1 174 37 37 ASP N N 126.632 0.050 1 175 38 38 ARG H H 8.422 0.005 1 176 38 38 ARG C C 178.683 0.050 1 177 38 38 ARG CA C 59.838 0.050 1 178 38 38 ARG CB C 28.226 0.050 1 179 38 38 ARG N N 118.679 0.050 1 180 39 39 GLN H H 8.024 0.005 1 181 39 39 GLN C C 179.936 0.050 1 182 39 39 GLN CA C 58.784 0.050 1 183 39 39 GLN CB C 27.304 0.050 1 184 39 39 GLN N N 119.743 0.050 1 185 40 40 PHE H H 8.904 0.005 1 186 40 40 PHE C C 177.760 0.050 1 187 40 40 PHE CA C 61.395 0.050 1 188 40 40 PHE CB C 39.078 0.050 1 189 40 40 PHE N N 125.098 0.050 1 190 41 41 ASN H H 8.648 0.005 1 191 41 41 ASN C C 177.189 0.050 1 192 41 41 ASN CA C 55.956 0.050 1 193 41 41 ASN CB C 39.296 0.050 1 194 41 41 ASN N N 114.689 0.050 1 195 42 42 GLU H H 7.457 0.005 1 196 42 42 GLU C C 179.709 0.050 1 197 42 42 GLU CA C 59.106 0.050 1 198 42 42 GLU CB C 28.193 0.050 1 199 42 42 GLU N N 118.173 0.050 1 200 43 43 GLN H H 8.071 0.005 1 201 43 43 GLN C C 174.677 0.050 1 202 43 43 GLN CA C 56.503 0.050 1 203 43 43 GLN CB C 28.048 0.050 1 204 43 43 GLN N N 116.671 0.050 1 205 44 44 LEU H H 7.111 0.005 1 206 44 44 LEU C C 179.506 0.050 1 207 44 44 LEU CA C 54.009 0.050 1 208 44 44 LEU CB C 40.236 0.050 1 209 44 44 LEU N N 115.844 0.050 1 210 45 45 LYS H H 7.176 0.005 1 211 45 45 LYS C C 176.664 0.050 1 212 45 45 LYS CA C 59.181 0.050 1 213 45 45 LYS CB C 32.810 0.050 1 214 45 45 LYS N N 122.522 0.050 1 215 46 46 GLY H H 8.851 0.005 1 216 46 46 GLY C C 170.948 0.050 1 217 46 46 GLY CA C 45.392 0.050 1 218 46 46 GLY N N 111.161 0.050 1 219 47 47 VAL H H 6.978 0.005 1 220 47 47 VAL C C 176.270 0.050 1 221 47 47 VAL CA C 61.359 0.050 1 222 47 47 VAL CB C 30.918 0.050 1 223 47 47 VAL N N 116.462 0.050 1 224 48 48 SER H H 8.848 0.005 1 225 48 48 SER C C 174.464 0.050 1 226 48 48 SER CA C 58.764 0.050 1 227 48 48 SER CB C 65.558 0.050 1 228 48 48 SER N N 119.437 0.050 1 229 49 49 ARG H H 8.880 0.005 1 230 49 49 ARG C C 178.056 0.050 1 231 49 49 ARG CA C 60.093 0.050 1 232 49 49 ARG CB C 31.122 0.050 1 233 49 49 ARG N N 126.345 0.050 1 234 50 50 GLU H H 9.012 0.005 1 235 50 50 GLU C C 178.512 0.050 1 236 50 50 GLU CA C 61.321 0.050 1 237 50 50 GLU CB C 27.693 0.050 1 238 50 50 GLU N N 116.858 0.050 1 239 51 51 ASP H H 7.889 0.005 1 240 51 51 ASP C C 179.226 0.050 1 241 51 51 ASP CA C 57.097 0.050 1 242 51 51 ASP CB C 39.558 0.050 1 243 51 51 ASP N N 119.871 0.050 1 244 52 52 SER H H 8.440 0.005 1 245 52 52 SER CA C 62.146 0.050 1 246 52 52 SER CB C 63.129 0.050 1 247 52 52 SER N N 118.889 0.050 1 248 53 53 LEU H H 7.201 0.005 1 249 53 53 LEU C C 178.156 0.050 1 250 53 53 LEU CA C 56.981 0.050 1 251 53 53 LEU CB C 38.755 0.050 1 252 53 53 LEU N N 121.222 0.050 1 253 54 54 GLN H H 8.217 0.005 1 254 54 54 GLN C C 177.407 0.050 1 255 54 54 GLN CA C 58.509 0.050 1 256 54 54 GLN CB C 28.103 0.050 1 257 54 54 GLN N N 117.444 0.050 1 258 55 55 LYS H H 7.674 0.005 1 259 55 55 LYS C C 179.816 0.050 1 260 55 55 LYS CA C 59.853 0.050 1 261 55 55 LYS CB C 31.700 0.050 1 262 55 55 LYS N N 117.856 0.050 1 263 56 56 ILE H H 7.560 0.005 1 264 56 56 ILE C C 177.253 0.050 1 265 56 56 ILE CA C 65.308 0.050 1 266 56 56 ILE CB C 37.665 0.050 1 267 56 56 ILE N N 120.809 0.050 1 268 57 57 LEU H H 8.478 0.005 1 269 57 57 LEU C C 180.942 0.050 1 270 57 57 LEU CA C 57.957 0.050 1 271 57 57 LEU CB C 39.075 0.050 1 272 57 57 LEU N N 119.194 0.050 1 273 58 58 ASP H H 8.668 0.005 1 274 58 58 ASP C C 179.458 0.050 1 275 58 58 ASP CA C 56.590 0.050 1 276 58 58 ASP CB C 39.392 0.050 1 277 58 58 ASP N N 119.255 0.050 1 278 59 59 LEU H H 7.688 0.005 1 279 59 59 LEU C C 178.109 0.050 1 280 59 59 LEU CA C 57.465 0.050 1 281 59 59 LEU CB C 40.757 0.050 1 282 59 59 LEU N N 123.376 0.050 1 283 60 60 ALA H H 7.031 0.005 1 284 60 60 ALA C C 176.100 0.050 1 285 60 60 ALA CA C 50.297 0.050 1 286 60 60 ALA CB C 20.256 0.050 1 287 60 60 ALA N N 118.691 0.050 1 288 61 61 ASP H H 7.918 0.005 1 289 61 61 ASP C C 174.683 0.050 1 290 61 61 ASP CA C 55.184 0.050 1 291 61 61 ASP CB C 39.403 0.050 1 292 61 61 ASP N N 120.701 0.050 1 293 62 62 LYS H H 7.895 0.005 1 294 62 62 LYS C C 175.438 0.050 1 295 62 62 LYS CA C 55.630 0.050 1 296 62 62 LYS CB C 33.229 0.050 1 297 62 62 LYS N N 118.635 0.050 1 298 63 63 LYS H H 8.519 0.005 1 299 63 63 LYS C C 176.336 0.050 1 300 63 63 LYS CA C 54.448 0.050 1 301 63 63 LYS CB C 32.080 0.050 1 302 63 63 LYS N N 126.669 0.050 1 303 64 64 VAL H H 8.426 0.005 1 304 64 64 VAL C C 175.823 0.050 1 305 64 64 VAL CA C 58.472 0.050 1 306 64 64 VAL CB C 34.419 0.050 1 307 64 64 VAL N N 116.476 0.050 1 308 65 65 SER H H 9.036 0.005 1 309 65 65 SER C C 174.604 0.050 1 310 65 65 SER CA C 57.325 0.050 1 311 65 65 SER CB C 64.803 0.050 1 312 65 65 SER N N 119.419 0.050 1 313 66 66 ALA H H 8.942 0.005 1 314 66 66 ALA C C 181.022 0.050 1 315 66 66 ALA CA C 55.227 0.050 1 316 66 66 ALA CB C 17.056 0.050 1 317 66 66 ALA N N 124.287 0.050 1 318 67 67 GLU H H 8.604 0.005 1 319 67 67 GLU C C 179.418 0.050 1 320 67 67 GLU CA C 59.609 0.050 1 321 67 67 GLU CB C 28.246 0.050 1 322 67 67 GLU N N 117.812 0.050 1 323 68 68 GLU H H 7.907 0.005 1 324 68 68 GLU C C 178.528 0.050 1 325 68 68 GLU CA C 58.819 0.050 1 326 68 68 GLU CB C 29.373 0.050 1 327 68 68 GLU N N 122.725 0.050 1 328 69 69 PHE H H 8.865 0.005 1 329 69 69 PHE C C 176.665 0.050 1 330 69 69 PHE CA C 61.811 0.050 1 331 69 69 PHE CB C 38.979 0.050 1 332 69 69 PHE N N 121.398 0.050 1 333 70 70 LYS H H 7.700 0.005 1 334 70 70 LYS C C 180.056 0.050 1 335 70 70 LYS CA C 59.112 0.050 1 336 70 70 LYS CB C 31.751 0.050 1 337 70 70 LYS N N 116.170 0.050 1 338 71 71 GLU H H 7.831 0.005 1 339 71 71 GLU C C 178.887 0.050 1 340 71 71 GLU CA C 58.887 0.050 1 341 71 71 GLU CB C 28.386 0.050 1 342 71 71 GLU N N 121.036 0.050 1 343 72 72 LEU H H 8.434 0.005 1 344 72 72 LEU C C 178.222 0.050 1 345 72 72 LEU CA C 57.692 0.050 1 346 72 72 LEU CB C 41.710 0.050 1 347 72 72 LEU N N 121.936 0.050 1 348 73 73 ALA H H 7.764 0.005 1 349 73 73 ALA C C 179.016 0.050 1 350 73 73 ALA CA C 55.249 0.050 1 351 73 73 ALA CB C 15.901 0.050 1 352 73 73 ALA N N 120.494 0.050 1 353 74 74 LYS H H 7.710 0.005 1 354 74 74 LYS C C 178.268 0.050 1 355 74 74 LYS CA C 59.063 0.050 1 356 74 74 LYS CB C 31.232 0.050 1 357 74 74 LYS N N 118.772 0.050 1 358 75 75 ARG H H 8.334 0.005 1 359 75 75 ARG C C 179.532 0.050 1 360 75 75 ARG CA C 59.150 0.050 1 361 75 75 ARG CB C 29.305 0.050 1 362 75 75 ARG N N 121.273 0.050 1 363 76 76 LYS H H 7.839 0.005 1 364 76 76 LYS C C 179.153 0.050 1 365 76 76 LYS CA C 59.627 0.050 1 366 76 76 LYS CB C 29.519 0.050 1 367 76 76 LYS N N 119.540 0.050 1 368 77 77 ASN H H 8.047 0.005 1 369 77 77 ASN C C 176.008 0.050 1 370 77 77 ASN CA C 57.248 0.050 1 371 77 77 ASN CB C 37.976 0.050 1 372 77 77 ASN N N 118.556 0.050 1 373 78 78 ASP H H 8.986 0.005 1 374 78 78 ASP C C 179.203 0.050 1 375 78 78 ASP CA C 57.168 0.050 1 376 78 78 ASP CB C 39.280 0.050 1 377 78 78 ASP N N 119.263 0.050 1 378 79 79 ASN H H 7.525 0.005 1 379 79 79 ASN C C 176.905 0.050 1 380 79 79 ASN CA C 55.238 0.050 1 381 79 79 ASN CB C 37.759 0.050 1 382 79 79 ASN N N 118.693 0.050 1 383 80 80 TYR H H 8.649 0.005 1 384 80 80 TYR C C 176.717 0.050 1 385 80 80 TYR CA C 61.606 0.050 1 386 80 80 TYR CB C 38.763 0.050 1 387 80 80 TYR N N 123.004 0.050 1 388 81 81 VAL H H 8.956 0.005 1 389 81 81 VAL C C 179.012 0.050 1 390 81 81 VAL CA C 65.571 0.050 1 391 81 81 VAL CB C 30.435 0.050 1 392 81 81 VAL N N 118.156 0.050 1 393 82 82 LYS H H 7.032 0.005 1 394 82 82 LYS C C 179.493 0.050 1 395 82 82 LYS CA C 58.913 0.050 1 396 82 82 LYS CB C 30.848 0.050 1 397 82 82 LYS N N 118.798 0.050 1 398 83 83 MET H H 7.577 0.005 1 399 83 83 MET C C 178.320 0.050 1 400 83 83 MET CA C 58.622 0.050 1 401 83 83 MET CB C 31.249 0.050 1 402 83 83 MET N N 118.282 0.050 1 403 84 84 ILE H H 7.111 0.005 1 404 84 84 ILE C C 176.676 0.050 1 405 84 84 ILE CA C 61.908 0.050 1 406 84 84 ILE CB C 36.612 0.050 1 407 84 84 ILE N N 108.782 0.050 1 408 85 85 GLN H H 6.975 0.005 1 409 85 85 GLN C C 176.348 0.050 1 410 85 85 GLN CA C 57.711 0.050 1 411 85 85 GLN CB C 27.906 0.050 1 412 85 85 GLN N N 117.850 0.050 1 413 86 86 ASP H H 7.735 0.005 1 414 86 86 ASP C C 176.556 0.050 1 415 86 86 ASP CA C 53.377 0.050 1 416 86 86 ASP CB C 40.742 0.050 1 417 86 86 ASP N N 115.068 0.050 1 418 87 87 VAL H H 7.118 0.005 1 419 87 87 VAL C C 174.557 0.050 1 420 87 87 VAL CA C 63.722 0.050 1 421 87 87 VAL CB C 30.617 0.050 1 422 87 87 VAL N N 123.830 0.050 1 423 88 88 SER H H 9.445 0.005 1 424 88 88 SER C C 173.917 0.050 1 425 88 88 SER CA C 57.204 0.050 1 426 88 88 SER CB C 65.633 0.050 1 427 88 88 SER N N 126.573 0.050 1 428 89 89 PRO C C 177.869 0.050 1 429 89 89 PRO CA C 65.139 0.050 1 430 89 89 PRO CB C 30.810 0.050 1 431 90 90 ALA H H 7.707 0.005 1 432 90 90 ALA C C 178.036 0.050 1 433 90 90 ALA CA C 53.232 0.050 1 434 90 90 ALA CB C 17.452 0.050 1 435 90 90 ALA N N 119.025 0.050 1 436 91 91 ASP H H 8.038 0.005 1 437 91 91 ASP C C 177.516 0.050 1 438 91 91 ASP CA C 54.998 0.050 1 439 91 91 ASP CB C 41.321 0.050 1 440 91 91 ASP N N 114.830 0.050 1 441 92 92 VAL H H 7.210 0.005 1 442 92 92 VAL C C 176.657 0.050 1 443 92 92 VAL CA C 63.878 0.050 1 444 92 92 VAL CB C 30.964 0.050 1 445 92 92 VAL N N 125.416 0.050 1 446 93 93 TYR H H 8.937 0.005 1 447 93 93 TYR C C 175.646 0.050 1 448 93 93 TYR CA C 54.215 0.050 1 449 93 93 TYR CB C 35.764 0.050 1 450 93 93 TYR N N 130.700 0.050 1 451 94 94 PRO C C 177.295 0.050 1 452 94 94 PRO CA C 63.326 0.050 1 453 94 94 PRO CB C 31.099 0.050 1 454 95 95 GLY H H 8.391 0.005 1 455 95 95 GLY C C 176.236 0.050 1 456 95 95 GLY CA C 45.860 0.050 1 457 95 95 GLY N N 111.299 0.050 1 458 96 96 ILE H H 7.178 0.005 1 459 96 96 ILE C C 176.967 0.050 1 460 96 96 ILE CA C 61.257 0.050 1 461 96 96 ILE CB C 33.743 0.050 1 462 96 96 ILE N N 121.413 0.050 1 463 97 97 LEU H H 8.752 0.005 1 464 97 97 LEU C C 178.075 0.050 1 465 97 97 LEU CA C 58.291 0.050 1 466 97 97 LEU CB C 40.262 0.050 1 467 97 97 LEU N N 121.091 0.050 1 468 98 98 GLN H H 8.662 0.005 1 469 98 98 GLN C C 177.412 0.050 1 470 98 98 GLN CA C 57.663 0.050 1 471 98 98 GLN CB C 27.562 0.050 1 472 98 98 GLN N N 117.621 0.050 1 473 99 99 LEU H H 7.883 0.005 1 474 99 99 LEU C C 178.530 0.050 1 475 99 99 LEU CA C 57.962 0.050 1 476 99 99 LEU CB C 39.881 0.050 1 477 99 99 LEU N N 119.765 0.050 1 478 100 100 LEU H H 8.294 0.005 1 479 100 100 LEU C C 179.066 0.050 1 480 100 100 LEU CA C 58.233 0.050 1 481 100 100 LEU CB C 39.684 0.050 1 482 100 100 LEU N N 119.157 0.050 1 483 101 101 LYS H H 7.948 0.005 1 484 101 101 LYS C C 180.263 0.050 1 485 101 101 LYS CA C 60.074 0.050 1 486 101 101 LYS CB C 31.948 0.050 1 487 101 101 LYS N N 117.679 0.050 1 488 102 102 ASP H H 8.898 0.005 1 489 102 102 ASP C C 179.859 0.050 1 490 102 102 ASP CA C 57.252 0.050 1 491 102 102 ASP CB C 39.571 0.050 1 492 102 102 ASP N N 122.751 0.050 1 493 103 103 LEU H H 9.360 0.005 1 494 103 103 LEU C C 179.046 0.050 1 495 103 103 LEU CA C 58.518 0.050 1 496 103 103 LEU CB C 39.691 0.050 1 497 103 103 LEU N N 123.655 0.050 1 498 104 104 ARG H H 8.237 0.005 1 499 104 104 ARG C C 181.923 0.050 1 500 104 104 ARG CA C 59.433 0.050 1 501 104 104 ARG CB C 28.453 0.050 1 502 104 104 ARG N N 119.785 0.050 1 503 105 105 SER H H 8.756 0.005 1 504 105 105 SER C C 175.198 0.050 1 505 105 105 SER CA C 61.267 0.050 1 506 105 105 SER CB C 62.367 0.050 1 507 105 105 SER N N 117.202 0.050 1 508 106 106 ASN H H 7.462 0.005 1 509 106 106 ASN C C 172.430 0.050 1 510 106 106 ASN CA C 53.845 0.050 1 511 106 106 ASN CB C 39.399 0.050 1 512 106 106 ASN N N 118.153 0.050 1 513 107 107 LYS H H 7.918 0.005 1 514 107 107 LYS C C 175.099 0.050 1 515 107 107 LYS CA C 57.121 0.050 1 516 107 107 LYS CB C 27.332 0.050 1 517 107 107 LYS N N 114.801 0.050 1 518 108 108 ILE H H 8.028 0.005 1 519 108 108 ILE C C 175.787 0.050 1 520 108 108 ILE CA C 60.078 0.050 1 521 108 108 ILE CB C 36.935 0.050 1 522 108 108 ILE N N 122.391 0.050 1 523 109 109 LYS H H 7.664 0.005 1 524 109 109 LYS C C 175.784 0.050 1 525 109 109 LYS CA C 54.933 0.050 1 526 109 109 LYS CB C 32.518 0.050 1 527 109 109 LYS N N 124.947 0.050 1 528 110 110 ILE H H 9.323 0.005 1 529 110 110 ILE C C 175.816 0.050 1 530 110 110 ILE CA C 61.048 0.050 1 531 110 110 ILE CB C 40.101 0.050 1 532 110 110 ILE N N 121.858 0.050 1 533 111 111 ALA H H 8.886 0.005 1 534 111 111 ALA C C 175.926 0.050 1 535 111 111 ALA CA C 48.951 0.050 1 536 111 111 ALA CB C 23.618 0.050 1 537 111 111 ALA N N 128.155 0.050 1 538 112 112 LEU H H 8.626 0.005 1 539 112 112 LEU C C 174.020 0.050 1 540 112 112 LEU CA C 54.202 0.050 1 541 112 112 LEU CB C 43.291 0.050 1 542 112 112 LEU N N 124.017 0.050 1 543 113 113 ALA H H 9.208 0.005 1 544 113 113 ALA C C 174.529 0.050 1 545 113 113 ALA CA C 49.019 0.050 1 546 113 113 ALA CB C 19.066 0.050 1 547 113 113 ALA N N 133.704 0.050 1 548 114 114 SER H H 7.608 0.005 1 549 114 114 SER C C 175.424 0.050 1 550 114 114 SER CA C 56.435 0.050 1 551 114 114 SER CB C 64.504 0.050 1 552 114 114 SER N N 114.320 0.050 1 553 115 115 ALA H H 9.693 0.005 1 554 115 115 ALA C C 176.119 0.050 1 555 115 115 ALA CA C 52.321 0.050 1 556 115 115 ALA CB C 18.144 0.050 1 557 115 115 ALA N N 129.284 0.050 1 558 116 116 SER H H 8.583 0.005 1 559 116 116 SER C C 179.939 0.050 1 560 116 116 SER CA C 56.452 0.050 1 561 116 116 SER CB C 63.497 0.050 1 562 116 116 SER N N 113.117 0.050 1 563 117 117 LYS H H 11.228 0.005 1 564 117 117 LYS C C 178.206 0.050 1 565 117 117 LYS CA C 58.577 0.050 1 566 117 117 LYS CB C 31.040 0.050 1 567 117 117 LYS N N 136.546 0.050 1 568 118 118 ASN H H 8.490 0.005 1 569 118 118 ASN C C 174.363 0.050 1 570 118 118 ASN CA C 54.676 0.050 1 571 118 118 ASN CB C 39.913 0.050 1 572 118 118 ASN N N 118.235 0.050 1 573 119 119 GLY H H 7.558 0.005 1 574 119 119 GLY C C 172.848 0.050 1 575 119 119 GLY CA C 47.838 0.050 1 576 119 119 GLY N N 106.623 0.050 1 577 120 120 PRO C C 179.168 0.050 1 578 120 120 PRO CA C 65.701 0.050 1 579 120 120 PRO CB C 30.645 0.050 1 580 121 121 PHE H H 7.656 0.005 1 581 121 121 PHE C C 177.246 0.050 1 582 121 121 PHE CA C 60.375 0.050 1 583 121 121 PHE CB C 38.406 0.050 1 584 121 121 PHE N N 119.338 0.050 1 585 122 122 LEU H H 7.665 0.005 1 586 122 122 LEU C C 178.951 0.050 1 587 122 122 LEU CA C 57.507 0.050 1 588 122 122 LEU CB C 41.605 0.050 1 589 122 122 LEU N N 120.945 0.050 1 590 123 123 LEU H H 8.341 0.005 1 591 123 123 LEU C C 179.177 0.050 1 592 123 123 LEU CA C 58.549 0.050 1 593 123 123 LEU CB C 40.667 0.050 1 594 123 123 LEU N N 117.311 0.050 1 595 124 124 GLU H H 7.594 0.005 1 596 124 124 GLU C C 180.714 0.050 1 597 124 124 GLU CA C 58.566 0.050 1 598 124 124 GLU CB C 28.169 0.050 1 599 124 124 GLU N N 119.757 0.050 1 600 125 125 ARG H H 8.073 0.005 1 601 125 125 ARG C C 178.536 0.050 1 602 125 125 ARG CA C 56.973 0.050 1 603 125 125 ARG CB C 28.181 0.050 1 604 125 125 ARG N N 121.022 0.050 1 605 126 126 MET H H 7.465 0.005 1 606 126 126 MET C C 173.671 0.050 1 607 126 126 MET CA C 56.082 0.050 1 608 126 126 MET CB C 32.332 0.050 1 609 126 126 MET N N 113.142 0.050 1 610 127 127 ASN H H 8.003 0.005 1 611 127 127 ASN C C 175.862 0.050 1 612 127 127 ASN CA C 53.562 0.050 1 613 127 127 ASN CB C 36.396 0.050 1 614 127 127 ASN N N 117.077 0.050 1 615 128 128 LEU H H 8.730 0.005 1 616 128 128 LEU C C 178.000 0.050 1 617 128 128 LEU CA C 53.898 0.050 1 618 128 128 LEU CB C 44.833 0.050 1 619 128 128 LEU N N 114.225 0.050 1 620 129 129 THR H H 7.466 0.005 1 621 129 129 THR C C 176.418 0.050 1 622 129 129 THR CA C 66.976 0.050 1 623 129 129 THR CB C 68.378 0.050 1 624 129 129 THR N N 115.550 0.050 1 625 130 130 GLY H H 8.601 0.005 1 626 130 130 GLY C C 175.001 0.050 1 627 130 130 GLY CA C 45.685 0.050 1 628 130 130 GLY N N 106.089 0.050 1 629 131 131 TYR H H 7.782 0.005 1 630 131 131 TYR C C 174.501 0.050 1 631 131 131 TYR CA C 59.956 0.050 1 632 131 131 TYR CB C 38.596 0.050 1 633 131 131 TYR N N 116.388 0.050 1 634 132 132 PHE H H 7.390 0.005 1 635 132 132 PHE C C 175.901 0.050 1 636 132 132 PHE CA C 58.571 0.050 1 637 132 132 PHE CB C 38.826 0.050 1 638 132 132 PHE N N 115.178 0.050 1 639 133 133 ASP H H 9.250 0.005 1 640 133 133 ASP C C 176.400 0.050 1 641 133 133 ASP CA C 56.932 0.050 1 642 133 133 ASP CB C 42.188 0.050 1 643 133 133 ASP N N 124.914 0.050 1 644 134 134 ALA H H 7.655 0.005 1 645 134 134 ALA C C 175.488 0.050 1 646 134 134 ALA CA C 51.790 0.050 1 647 134 134 ALA CB C 23.344 0.050 1 648 134 134 ALA N N 115.467 0.050 1 649 135 135 ILE H H 8.660 0.005 1 650 135 135 ILE C C 175.657 0.050 1 651 135 135 ILE CA C 60.399 0.050 1 652 135 135 ILE CB C 40.059 0.050 1 653 135 135 ILE N N 122.004 0.050 1 654 136 136 ALA H H 8.498 0.005 1 655 136 136 ALA C C 175.578 0.050 1 656 136 136 ALA CA C 51.693 0.050 1 657 136 136 ALA CB C 17.558 0.050 1 658 136 136 ALA N N 130.850 0.050 1 659 137 137 ASP H H 8.460 0.005 1 660 137 137 ASP C C 176.690 0.050 1 661 137 137 ASP CA C 50.547 0.050 1 662 137 137 ASP CB C 41.245 0.050 1 663 137 137 ASP N N 124.765 0.050 1 664 138 138 PRO C C 178.199 0.050 1 665 138 138 PRO CA C 63.724 0.050 1 666 138 138 PRO CB C 31.689 0.050 1 667 139 139 ALA H H 8.677 0.005 1 668 139 139 ALA C C 178.778 0.050 1 669 139 139 ALA CA C 53.065 0.050 1 670 139 139 ALA CB C 18.028 0.050 1 671 139 139 ALA N N 120.611 0.050 1 672 140 140 GLU H H 7.517 0.005 1 673 140 140 GLU C C 176.724 0.050 1 674 140 140 GLU CA C 55.806 0.050 1 675 140 140 GLU CB C 29.588 0.050 1 676 140 140 GLU N N 116.210 0.050 1 677 141 141 VAL H H 6.967 0.005 1 678 141 141 VAL C C 175.810 0.050 1 679 141 141 VAL CA C 60.192 0.050 1 680 141 141 VAL CB C 31.988 0.050 1 681 141 141 VAL N N 114.718 0.050 1 682 142 142 ALA H H 8.583 0.005 1 683 142 142 ALA C C 177.700 0.050 1 684 142 142 ALA CA C 53.603 0.050 1 685 142 142 ALA CB C 18.032 0.050 1 686 142 142 ALA N N 125.193 0.050 1 687 143 143 ALA H H 7.311 0.005 1 688 143 143 ALA C C 176.133 0.050 1 689 143 143 ALA CA C 51.172 0.050 1 690 143 143 ALA CB C 20.528 0.050 1 691 143 143 ALA N N 119.381 0.050 1 692 144 144 SER H H 8.557 0.005 1 693 144 144 SER C C 176.144 0.050 1 694 144 144 SER CA C 57.174 0.050 1 695 144 144 SER CB C 63.455 0.050 1 696 144 144 SER N N 117.732 0.050 1 697 145 145 LYS H H 8.804 0.005 1 698 145 145 LYS C C 177.755 0.050 1 699 145 145 LYS CA C 55.977 0.050 1 700 145 145 LYS CB C 29.654 0.050 1 701 145 145 LYS N N 125.925 0.050 1 702 146 146 ALA H H 7.485 0.005 1 703 146 146 ALA C C 176.823 0.050 1 704 146 146 ALA CA C 53.972 0.050 1 705 146 146 ALA CB C 21.333 0.050 1 706 146 146 ALA N N 124.249 0.050 1 707 147 147 ALA H H 9.129 0.005 1 708 147 147 ALA C C 178.451 0.050 1 709 147 147 ALA CA C 51.679 0.050 1 710 147 147 ALA CB C 16.665 0.050 1 711 147 147 ALA N N 128.463 0.050 1 712 148 148 PRO C C 177.282 0.050 1 713 148 148 PRO CA C 63.480 0.050 1 714 148 148 PRO CB C 31.800 0.050 1 715 149 149 ASP H H 9.368 0.005 1 716 149 149 ASP C C 178.063 0.050 1 717 149 149 ASP CA C 58.245 0.050 1 718 149 149 ASP CB C 38.938 0.050 1 719 149 149 ASP N N 120.669 0.050 1 720 150 150 ILE H H 9.774 0.005 1 721 150 150 ILE C C 175.768 0.050 1 722 150 150 ILE CA C 63.275 0.050 1 723 150 150 ILE CB C 37.229 0.050 1 724 150 150 ILE N N 120.169 0.050 1 725 151 151 PHE H H 7.275 0.005 1 726 151 151 PHE C C 177.629 0.050 1 727 151 151 PHE CA C 63.126 0.050 1 728 151 151 PHE CB C 38.211 0.050 1 729 151 151 PHE N N 120.739 0.050 1 730 152 152 ILE H H 7.728 0.005 1 731 152 152 ILE C C 177.641 0.050 1 732 152 152 ILE CA C 65.585 0.050 1 733 152 152 ILE CB C 37.538 0.050 1 734 152 152 ILE N N 120.186 0.050 1 735 153 153 ALA H H 8.444 0.005 1 736 153 153 ALA C C 180.914 0.050 1 737 153 153 ALA CA C 54.469 0.050 1 738 153 153 ALA CB C 17.254 0.050 1 739 153 153 ALA N N 120.330 0.050 1 740 154 154 ALA H H 7.881 0.005 1 741 154 154 ALA C C 176.702 0.050 1 742 154 154 ALA CA C 55.168 0.050 1 743 154 154 ALA CB C 17.721 0.050 1 744 154 154 ALA N N 122.114 0.050 1 745 155 155 ALA H H 7.600 0.005 1 746 155 155 ALA C C 179.748 0.050 1 747 155 155 ALA CA C 54.678 0.050 1 748 155 155 ALA CB C 15.932 0.050 1 749 155 155 ALA N N 118.298 0.050 1 750 156 156 HIS H H 8.482 0.005 1 751 156 156 HIS C C 179.727 0.050 1 752 156 156 HIS CA C 58.468 0.050 1 753 156 156 HIS CB C 28.933 0.050 1 754 156 156 HIS N N 116.772 0.050 1 755 157 157 ALA H H 8.279 0.005 1 756 157 157 ALA C C 179.309 0.050 1 757 157 157 ALA CA C 54.294 0.050 1 758 157 157 ALA CB C 17.577 0.050 1 759 157 157 ALA N N 121.954 0.050 1 760 158 158 VAL H H 7.247 0.005 1 761 158 158 VAL C C 175.567 0.050 1 762 158 158 VAL CA C 59.562 0.050 1 763 158 158 VAL CB C 30.355 0.050 1 764 158 158 VAL N N 107.358 0.050 1 765 159 159 GLY H H 7.807 0.005 1 766 159 159 GLY C C 174.602 0.050 1 767 159 159 GLY CA C 46.025 0.050 1 768 159 159 GLY N N 110.069 0.050 1 769 160 160 VAL H H 7.700 0.005 1 770 160 160 VAL C C 174.235 0.050 1 771 160 160 VAL CA C 59.062 0.050 1 772 160 160 VAL CB C 33.927 0.050 1 773 160 160 VAL N N 116.869 0.050 1 774 161 161 ALA H H 8.681 0.005 1 775 161 161 ALA C C 178.752 0.050 1 776 161 161 ALA CA C 49.607 0.050 1 777 161 161 ALA CB C 17.115 0.050 1 778 161 161 ALA N N 125.618 0.050 1 779 162 162 PRO C C 177.442 0.050 1 780 162 162 PRO CA C 65.565 0.050 1 781 162 162 PRO CB C 30.669 0.050 1 782 163 163 SER H H 7.747 0.005 1 783 163 163 SER C C 175.917 0.050 1 784 163 163 SER CA C 59.986 0.050 1 785 163 163 SER CB C 61.913 0.050 1 786 163 163 SER N N 106.774 0.050 1 787 164 164 GLU H H 7.840 0.005 1 788 164 164 GLU C C 174.752 0.050 1 789 164 164 GLU CA C 55.798 0.050 1 790 164 164 GLU CB C 29.114 0.050 1 791 164 164 GLU N N 121.726 0.050 1 792 165 165 SER H H 8.011 0.005 1 793 165 165 SER C C 172.160 0.050 1 794 165 165 SER CA C 57.549 0.050 1 795 165 165 SER CB C 65.430 0.050 1 796 165 165 SER N N 114.601 0.050 1 797 166 166 ILE H H 7.641 0.005 1 798 166 166 ILE C C 175.298 0.050 1 799 166 166 ILE CA C 59.000 0.050 1 800 166 166 ILE CB C 40.719 0.050 1 801 166 166 ILE N N 121.623 0.050 1 802 167 167 GLY H H 8.816 0.005 1 803 167 167 GLY C C 170.438 0.050 1 804 167 167 GLY CA C 43.398 0.050 1 805 167 167 GLY N N 112.701 0.050 1 806 168 168 LEU H H 7.857 0.005 1 807 168 168 LEU C C 175.654 0.050 1 808 168 168 LEU CA C 53.489 0.050 1 809 168 168 LEU CB C 40.745 0.050 1 810 168 168 LEU N N 123.612 0.050 1 811 169 169 GLU H H 7.017 0.005 1 812 169 169 GLU C C 173.604 0.050 1 813 169 169 GLU CA C 56.797 0.050 1 814 169 169 GLU CB C 39.382 0.050 1 815 169 169 GLU N N 124.403 0.050 1 816 170 170 ASP H H 8.395 0.005 1 817 170 170 ASP C C 173.929 0.050 1 818 170 170 ASP CA C 52.212 0.050 1 819 170 170 ASP CB C 41.371 0.050 1 820 170 170 ASP N N 116.303 0.050 1 821 171 171 SER H H 8.338 0.005 1 822 171 171 SER C C 173.654 0.050 1 823 171 171 SER CA C 55.599 0.050 1 824 171 171 SER CB C 70.389 0.050 1 825 171 171 SER N N 114.406 0.050 1 826 172 172 GLN H H 9.802 0.005 1 827 172 172 GLN C C 179.508 0.050 1 828 172 172 GLN CA C 59.011 0.050 1 829 172 172 GLN CB C 27.374 0.050 1 830 172 172 GLN N N 124.790 0.050 1 831 173 173 ALA H H 8.705 0.005 1 832 173 173 ALA C C 180.150 0.050 1 833 173 173 ALA CA C 54.454 0.050 1 834 173 173 ALA CB C 17.262 0.050 1 835 173 173 ALA N N 121.051 0.050 1 836 174 174 GLY H H 8.413 0.005 1 837 174 174 GLY C C 175.708 0.050 1 838 174 174 GLY CA C 45.998 0.050 1 839 174 174 GLY N N 105.838 0.050 1 840 175 175 ILE H H 8.519 0.005 1 841 175 175 ILE C C 177.748 0.050 1 842 175 175 ILE CA C 62.680 0.050 1 843 175 175 ILE CB C 34.787 0.050 1 844 175 175 ILE N N 123.497 0.050 1 845 176 176 GLN H H 7.731 0.005 1 846 176 176 GLN C C 177.034 0.050 1 847 176 176 GLN CA C 58.376 0.050 1 848 176 176 GLN CB C 26.883 0.050 1 849 176 176 GLN N N 120.330 0.050 1 850 177 177 ALA H H 7.857 0.005 1 851 177 177 ALA C C 179.840 0.050 1 852 177 177 ALA CA C 55.117 0.050 1 853 177 177 ALA CB C 19.041 0.050 1 854 177 177 ALA N N 122.572 0.050 1 855 178 178 ILE H H 8.098 0.005 1 856 178 178 ILE C C 180.567 0.050 1 857 178 178 ILE CA C 64.780 0.050 1 858 178 178 ILE CB C 36.307 0.050 1 859 178 178 ILE N N 117.805 0.050 1 860 179 179 LYS H H 8.487 0.005 1 861 179 179 LYS C C 180.931 0.050 1 862 179 179 LYS CA C 59.981 0.050 1 863 179 179 LYS CB C 31.711 0.050 1 864 179 179 LYS N N 120.755 0.050 1 865 180 180 ASP H H 8.508 0.005 1 866 180 180 ASP C C 177.411 0.050 1 867 180 180 ASP CA C 56.384 0.050 1 868 180 180 ASP CB C 38.889 0.050 1 869 180 180 ASP N N 118.814 0.050 1 870 181 181 SER H H 8.153 0.005 1 871 181 181 SER C C 173.882 0.050 1 872 181 181 SER CA C 60.415 0.050 1 873 181 181 SER CB C 64.332 0.050 1 874 181 181 SER N N 117.123 0.050 1 875 182 182 GLY H H 7.260 0.005 1 876 182 182 GLY C C 173.474 0.050 1 877 182 182 GLY CA C 44.296 0.050 1 878 182 182 GLY N N 108.900 0.050 1 879 183 183 ALA H H 7.186 0.005 1 880 183 183 ALA C C 174.693 0.050 1 881 183 183 ALA CA C 50.964 0.050 1 882 183 183 ALA CB C 19.524 0.050 1 883 183 183 ALA N N 123.713 0.050 1 884 184 184 LEU H H 8.081 0.005 1 885 184 184 LEU C C 174.876 0.050 1 886 184 184 LEU CA C 51.717 0.050 1 887 184 184 LEU CB C 43.327 0.050 1 888 184 184 LEU N N 122.482 0.050 1 889 185 185 PRO C C 176.360 0.050 1 890 185 185 PRO CA C 61.781 0.050 1 891 185 185 PRO CB C 31.437 0.050 1 892 186 186 ILE H H 8.299 0.005 1 893 186 186 ILE C C 178.465 0.050 1 894 186 186 ILE CA C 61.506 0.050 1 895 186 186 ILE CB C 38.096 0.050 1 896 186 186 ILE N N 119.245 0.050 1 897 187 187 GLY H H 8.947 0.005 1 898 187 187 GLY C C 171.384 0.050 1 899 187 187 GLY CA C 44.768 0.050 1 900 187 187 GLY N N 116.073 0.050 1 901 188 188 VAL H H 8.125 0.005 1 902 188 188 VAL C C 173.938 0.050 1 903 188 188 VAL CA C 57.415 0.050 1 904 188 188 VAL CB C 32.008 0.050 1 905 188 188 VAL N N 118.982 0.050 1 906 189 189 GLY H H 8.129 0.005 1 907 189 189 GLY C C 171.203 0.050 1 908 189 189 GLY CA C 44.099 0.050 1 909 189 189 GLY N N 113.028 0.050 1 910 190 190 ARG H H 8.761 0.005 1 911 190 190 ARG C C 176.188 0.050 1 912 190 190 ARG CA C 52.806 0.050 1 913 190 190 ARG CB C 29.833 0.050 1 914 190 190 ARG N N 120.754 0.050 1 915 191 191 PRO C C 178.791 0.050 1 916 191 191 PRO CA C 64.230 0.050 1 917 191 191 PRO CB C 30.734 0.050 1 918 192 192 GLU H H 9.652 0.005 1 919 192 192 GLU C C 176.837 0.050 1 920 192 192 GLU CA C 59.684 0.050 1 921 192 192 GLU CB C 27.848 0.050 1 922 192 192 GLU N N 118.664 0.050 1 923 193 193 ASP H H 7.079 0.005 1 924 193 193 ASP C C 176.959 0.050 1 925 193 193 ASP CA C 55.294 0.050 1 926 193 193 ASP CB C 41.628 0.050 1 927 193 193 ASP N N 114.859 0.050 1 928 194 194 LEU H H 7.709 0.005 1 929 194 194 LEU C C 176.549 0.050 1 930 194 194 LEU CA C 55.608 0.050 1 931 194 194 LEU CB C 42.342 0.050 1 932 194 194 LEU N N 116.623 0.050 1 933 195 195 GLY H H 8.057 0.005 1 934 195 195 GLY C C 172.604 0.050 1 935 195 195 GLY CA C 43.521 0.050 1 936 195 195 GLY N N 107.971 0.050 1 937 196 196 ASP H H 7.932 0.005 1 938 196 196 ASP C C 176.977 0.050 1 939 196 196 ASP CA C 53.660 0.050 1 940 196 196 ASP CB C 41.042 0.050 1 941 196 196 ASP N N 116.384 0.050 1 942 197 197 ASP H H 8.942 0.005 1 943 197 197 ASP C C 175.377 0.050 1 944 197 197 ASP CA C 53.681 0.050 1 945 197 197 ASP CB C 39.599 0.050 1 946 197 197 ASP N N 117.201 0.050 1 947 198 198 ILE H H 6.824 0.005 1 948 198 198 ILE C C 175.404 0.050 1 949 198 198 ILE CA C 58.516 0.050 1 950 198 198 ILE CB C 40.526 0.050 1 951 198 198 ILE N N 113.384 0.050 1 952 199 199 VAL H H 8.960 0.005 1 953 199 199 VAL C C 174.224 0.050 1 954 199 199 VAL CA C 63.799 0.050 1 955 199 199 VAL CB C 30.176 0.050 1 956 199 199 VAL N N 125.273 0.050 1 957 200 200 ILE H H 7.965 0.005 1 958 200 200 ILE C C 176.057 0.050 1 959 200 200 ILE CA C 58.014 0.050 1 960 200 200 ILE CB C 40.810 0.050 1 961 200 200 ILE N N 126.613 0.050 1 962 201 201 VAL H H 8.814 0.005 1 963 201 201 VAL C C 174.264 0.050 1 964 201 201 VAL CA C 56.230 0.050 1 965 201 201 VAL CB C 31.435 0.050 1 966 201 201 VAL N N 120.683 0.050 1 967 202 202 PRO C C 177.208 0.050 1 968 202 202 PRO CA C 63.739 0.050 1 969 202 202 PRO CB C 30.878 0.050 1 970 203 203 ASP H H 6.851 0.005 1 971 203 203 ASP C C 175.450 0.050 1 972 203 203 ASP CA C 53.107 0.050 1 973 203 203 ASP CB C 41.352 0.050 1 974 203 203 ASP N N 110.223 0.050 1 975 204 204 THR H H 8.151 0.005 1 976 204 204 THR C C 176.595 0.050 1 977 204 204 THR CA C 64.950 0.050 1 978 204 204 THR CB C 68.763 0.050 1 979 204 204 THR N N 108.832 0.050 1 980 205 205 SER H H 8.922 0.005 1 981 205 205 SER CA C 61.110 0.050 1 982 205 205 SER CB C 62.104 0.050 1 983 205 205 SER N N 120.078 0.050 1 984 206 206 HIS H H 7.051 0.005 1 985 206 206 HIS C C 176.753 0.050 1 986 206 206 HIS CA C 56.937 0.050 1 987 206 206 HIS CB C 30.422 0.050 1 988 206 206 HIS N N 118.134 0.050 1 989 207 207 TYR H H 7.766 0.005 1 990 207 207 TYR C C 173.662 0.050 1 991 207 207 TYR CA C 54.213 0.050 1 992 207 207 TYR CB C 35.167 0.050 1 993 207 207 TYR N N 119.603 0.050 1 994 208 208 THR H H 7.425 0.005 1 995 208 208 THR C C 174.795 0.050 1 996 208 208 THR CA C 58.203 0.050 1 997 208 208 THR CB C 71.238 0.050 1 998 208 208 THR N N 114.375 0.050 1 999 209 209 LEU H H 9.491 0.005 1 1000 209 209 LEU C C 177.871 0.050 1 1001 209 209 LEU CA C 58.472 0.050 1 1002 209 209 LEU CB C 39.843 0.050 1 1003 209 209 LEU N N 125.018 0.050 1 1004 210 210 GLU H H 8.561 0.005 1 1005 210 210 GLU C C 178.813 0.050 1 1006 210 210 GLU CA C 59.678 0.050 1 1007 210 210 GLU CB C 28.379 0.050 1 1008 210 210 GLU N N 116.532 0.050 1 1009 211 211 PHE H H 8.211 0.005 1 1010 211 211 PHE C C 176.820 0.050 1 1011 211 211 PHE CA C 60.930 0.050 1 1012 211 211 PHE CB C 39.401 0.050 1 1013 211 211 PHE N N 122.344 0.050 1 1014 212 212 LEU H H 8.390 0.005 1 1015 212 212 LEU C C 179.053 0.050 1 1016 212 212 LEU CA C 58.995 0.050 1 1017 212 212 LEU CB C 39.847 0.050 1 1018 212 212 LEU N N 119.535 0.050 1 1019 213 213 LYS H H 8.382 0.005 1 1020 213 213 LYS C C 178.112 0.050 1 1021 213 213 LYS CA C 60.494 0.050 1 1022 213 213 LYS CB C 31.973 0.050 1 1023 213 213 LYS N N 116.184 0.050 1 1024 214 214 GLU H H 7.831 0.005 1 1025 214 214 GLU C C 179.621 0.050 1 1026 214 214 GLU CA C 59.235 0.050 1 1027 214 214 GLU CB C 28.454 0.050 1 1028 214 214 GLU N N 120.421 0.050 1 1029 215 215 VAL H H 8.271 0.005 1 1030 215 215 VAL C C 178.442 0.050 1 1031 215 215 VAL CA C 65.641 0.050 1 1032 215 215 VAL CB C 30.644 0.050 1 1033 215 215 VAL N N 120.360 0.050 1 1034 216 216 TRP H H 8.461 0.005 1 1035 216 216 TRP C C 178.622 0.050 1 1036 216 216 TRP CA C 61.071 0.050 1 1037 216 216 TRP CB C 28.898 0.050 1 1038 216 216 TRP N N 120.571 0.050 1 1039 217 217 LEU H H 8.217 0.005 1 1040 217 217 LEU C C 179.939 0.050 1 1041 217 217 LEU CA C 57.007 0.050 1 1042 217 217 LEU CB C 40.844 0.050 1 1043 217 217 LEU N N 116.992 0.050 1 1044 218 218 GLN H H 7.857 0.005 1 1045 218 218 GLN C C 177.733 0.050 1 1046 218 218 GLN CA C 57.346 0.050 1 1047 218 218 GLN CB C 27.884 0.050 1 1048 218 218 GLN N N 118.110 0.050 1 1049 219 219 LYS H H 7.549 0.005 1 1050 219 219 LYS C C 176.624 0.050 1 1051 219 219 LYS CA C 55.763 0.050 1 1052 219 219 LYS CB C 31.187 0.050 1 1053 219 219 LYS N N 117.791 0.050 1 1054 220 220 GLN H H 7.641 0.005 1 1055 220 220 GLN C C 175.102 0.050 1 1056 220 220 GLN CA C 55.507 0.050 1 1057 220 220 GLN CB C 27.682 0.050 1 1058 220 220 GLN N N 119.779 0.050 1 1059 221 221 LYS H H 7.565 0.005 1 1060 221 221 LYS C C 181.495 0.050 1 1061 221 221 LYS CA C 57.387 0.050 1 1062 221 221 LYS CB C 32.284 0.050 1 1063 221 221 LYS N N 127.351 0.050 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN $Felix stop_ loop_ _Experiment_label '2D 1H-15N TROSY' '3D TROSY HN(CA)CO' '3D TROSY HNCACB' '1D 19F' 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 MgF3 _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 1 222 1 MGF FA F -146.97 0.050 1 2 222 1 MGF FB F -151.83 0.050 1 3 222 1 MGF FC F -159.17 0.050 1 stop_ save_