data_25752 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignments and ILV methyl assignments for EcoRV bound to 16-mer double stranded DNA (GCAAAGATATCTTTCG) with Lu3+ ; _BMRB_accession_number 25752 _BMRB_flat_file_name bmr25752.str _Entry_type original _Submission_date 2015-07-13 _Accession_date 2015-07-15 _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 Sinha Kaustubh . . 2 Sangani Sahil S . 3 Rule Gordon S . 4 Jen-Jacobson Linda . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 175 "13C chemical shifts" 371 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-04-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25701 'Complex without Lu3+' stop_ _Original_release_date 2015-08-12 save_ ############################# # Citation for this entry # ############################# save_RV_AAA_Lu _Saveframe_category entry_citation _Citation_full . _Citation_title ; Metal Ion Binding at the Catalytic Site Induces Widely Distributed Changes in a Sequence Specific Protein-DNA Complex.' ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27786446 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sinha Kaustubh . . 2 Sangani Sahil S. . 3 Kehr Andrew D. . 4 Rule Gordon S. . 5 Jen-Jacobson Linda . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 55 _Journal_issue 44 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6115 _Page_last 6132 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'EcoRV dimer with cognate DNA and Lu3+' _Enzyme_commission_number 3.1.21.4 loop_ _Mol_system_component_name _Mol_label 'RV dimer, 1' $EcoRV 'RV dimer, 2' $EcoRV 'AAA DNA fragment, 1' $5'-GCAAAGATATCTTTCG-3' 'AAA DNA fragment, 2' $5'-GCAAAGATATCTTTCG-3' 'Lutetium ion, 1' $entity_LU 'Lutetium ion, 2' $entity_LU 'Lutetium ion, 3' $entity_LU stop_ _System_molecular_weight 65000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_EcoRV _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EcoRV _Molecular_mass 28650 _Mol_thiol_state 'all free' loop_ _Biological_function 'Restriction endonuclease, type II' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 244 _Mol_residue_sequence ; SLRSDLINALYDENQKYDVC GIISAEGKIYPLGSDTKVLS TIFELFSRPIINKIAEKHGY IVEEPKQQNHYPDFTLYKPS EPNKKIAIDIKTTYTNKENE KIKFTLGGYTSFIRNNTKNI VYPFDQYIAHWIIGYVYTRV ATRKSSLKTYNINELNEIPK PYKGVKVFLQDKWVIAGDLA GSGNTTNIGSIHAHYKDFVE GKGIFDSEDEFLDYWRNYER TSQLRNDKYNNISEYRNWIY RGRK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 SER 2 3 LEU 3 4 ARG 4 5 SER 5 6 ASP 6 7 LEU 7 8 ILE 8 9 ASN 9 10 ALA 10 11 LEU 11 12 TYR 12 13 ASP 13 14 GLU 14 15 ASN 15 16 GLN 16 17 LYS 17 18 TYR 18 19 ASP 19 20 VAL 20 21 CYS 21 22 GLY 22 23 ILE 23 24 ILE 24 25 SER 25 26 ALA 26 27 GLU 27 28 GLY 28 29 LYS 29 30 ILE 30 31 TYR 31 32 PRO 32 33 LEU 33 34 GLY 34 35 SER 35 36 ASP 36 37 THR 37 38 LYS 38 39 VAL 39 40 LEU 40 41 SER 41 42 THR 42 43 ILE 43 44 PHE 44 45 GLU 45 46 LEU 46 47 PHE 47 48 SER 48 49 ARG 49 50 PRO 50 51 ILE 51 52 ILE 52 53 ASN 53 54 LYS 54 55 ILE 55 56 ALA 56 57 GLU 57 58 LYS 58 59 HIS 59 60 GLY 60 61 TYR 61 62 ILE 62 63 VAL 63 64 GLU 64 65 GLU 65 66 PRO 66 67 LYS 67 68 GLN 68 69 GLN 69 70 ASN 70 71 HIS 71 72 TYR 72 73 PRO 73 74 ASP 74 75 PHE 75 76 THR 76 77 LEU 77 78 TYR 78 79 LYS 79 80 PRO 80 81 SER 81 82 GLU 82 83 PRO 83 84 ASN 84 85 LYS 85 86 LYS 86 87 ILE 87 88 ALA 88 89 ILE 89 90 ASP 90 91 ILE 91 92 LYS 92 93 THR 93 94 THR 94 95 TYR 95 96 THR 96 97 ASN 97 98 LYS 98 99 GLU 99 100 ASN 100 101 GLU 101 102 LYS 102 103 ILE 103 104 LYS 104 105 PHE 105 106 THR 106 107 LEU 107 108 GLY 108 109 GLY 109 110 TYR 110 111 THR 111 112 SER 112 113 PHE 113 114 ILE 114 115 ARG 115 116 ASN 116 117 ASN 117 118 THR 118 119 LYS 119 120 ASN 120 121 ILE 121 122 VAL 122 123 TYR 123 124 PRO 124 125 PHE 125 126 ASP 126 127 GLN 127 128 TYR 128 129 ILE 129 130 ALA 130 131 HIS 131 132 TRP 132 133 ILE 133 134 ILE 134 135 GLY 135 136 TYR 136 137 VAL 137 138 TYR 138 139 THR 139 140 ARG 140 141 VAL 141 142 ALA 142 143 THR 143 144 ARG 144 145 LYS 145 146 SER 146 147 SER 147 148 LEU 148 149 LYS 149 150 THR 150 151 TYR 151 152 ASN 152 153 ILE 153 154 ASN 154 155 GLU 155 156 LEU 156 157 ASN 157 158 GLU 158 159 ILE 159 160 PRO 160 161 LYS 161 162 PRO 162 163 TYR 163 164 LYS 164 165 GLY 165 166 VAL 166 167 LYS 167 168 VAL 168 169 PHE 169 170 LEU 170 171 GLN 171 172 ASP 172 173 LYS 173 174 TRP 174 175 VAL 175 176 ILE 176 177 ALA 177 178 GLY 178 179 ASP 179 180 LEU 180 181 ALA 181 182 GLY 182 183 SER 183 184 GLY 184 185 ASN 185 186 THR 186 187 THR 187 188 ASN 188 189 ILE 189 190 GLY 190 191 SER 191 192 ILE 192 193 HIS 193 194 ALA 194 195 HIS 195 196 TYR 196 197 LYS 197 198 ASP 198 199 PHE 199 200 VAL 200 201 GLU 201 202 GLY 202 203 LYS 203 204 GLY 204 205 ILE 205 206 PHE 206 207 ASP 207 208 SER 208 209 GLU 209 210 ASP 210 211 GLU 211 212 PHE 212 213 LEU 213 214 ASP 214 215 TYR 215 216 TRP 216 217 ARG 217 218 ASN 218 219 TYR 219 220 GLU 220 221 ARG 221 222 THR 222 223 SER 223 224 GLN 224 225 LEU 225 226 ARG 226 227 ASN 227 228 ASP 228 229 LYS 229 230 TYR 230 231 ASN 231 232 ASN 232 233 ILE 233 234 SER 234 235 GLU 235 236 TYR 236 237 ARG 237 238 ASN 238 239 TRP 239 240 ILE 240 241 TYR 241 242 ARG 242 243 GLY 243 244 ARG 244 245 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_5'-GCAAAGATATCTTTCG-3' _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 5'-GCAAAGATATCTTTCG-3' _Molecular_mass 9760 _Mol_thiol_state 'not present' _Details . _Residue_count 16 _Mol_residue_sequence ; GCAAAGATATCTTTCG ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DC 3 DA 4 DA 5 DA 6 DG 7 DA 8 DT 9 DA 10 DT 11 DC 12 DT 13 DT 14 DT 15 DC 16 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_LU _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'LUTETIUM (III) ION' _BMRB_code LU _PDB_code LU _Molecular_mass 174.967 _Mol_charge 3 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons LU LU LU . 3 . ? 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 $EcoRV 'E. coli' 562 Bacteria . Escherichia coli 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 _Details $EcoRV 'recombinant technology' . . . . 'pET 22b+' 'Expression optimized gene sequence.' $5'-GCAAAGATATCTTTCG-3' 'obtained from a vendor' . . . . . . 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 $EcoRV 1 mM '[U-99% 13C; U-99% 15N; U-99% 2H]' $5'-GCAAAGATATCTTTCG-3' 0.5 mM n/a $entity_LU 2.2 mM n/a H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EcoRV 0.5 mM '[ILV-13CH3 ; U-99% 15N; U-99% 2H]' $5'-GCAAAGATATCTTTCG-3' 0.5 mM n/a $entity_LU 2.2 mM n/a H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; Used 2-keto-3,3-d2-1,2,3,4-13C-butyrate and 2-keto-3-methyl-d3-3-d1-1,2,3,4-13C-butyrate as precursors to achieve {I( 1 only), L(13CH3, 12CD3),V(13CH3,12CD3)} U-[15N,13C,2H] labeling. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EcoRV 0.5 mM '[ILV-13CH3 ; U-99% 15N; U-99% 2H]' $5'-GCAAAGATATCTTTCG-3' 0.5 mM n/a $entity_LU 2.2 mM n/a H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Monte _Saveframe_category software _Name Monte _Version 2.03 loop_ _Vendor _Address _Electronic_address Rule . rule@andrew.cmu.edu stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Monte Carlo based NMR assignment program' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCB' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_4D_ILV_methyl_NOE_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4D ILV methyl NOE' _Sample_label $sample_2 save_ save_ILV-HMCMCG_9 _Saveframe_category NMR_applied_experiment _Experiment_name ILV-HMCMCG _Sample_label $sample_3 save_ save_ILV-HMCM[CG]CB_10 _Saveframe_category NMR_applied_experiment _Experiment_name ILV-HMCM[CG]CB _Sample_label $sample_3 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' 200 . mM pH 7.4 . pH pressure 1 . atm temperature 308 . 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 TMS C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 TMS H 1 'methyl protons' ppm 0 external indirect . . . 1.000000000 TMS N 15 'methyl protons' ppm 0 external 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_Lu _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $xwinnmr $TOPSPIN $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HN(CO)CA' '3D HNCB' '2D 1H-13C HSQC aliphatic' '4D ILV methyl NOE' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'RV dimer, 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 2 LEU HD1 H 0.5 0.03 1 2 3 2 LEU HD2 H 0.299 0.03 1 3 3 2 LEU CD1 C 20.628 0.2 1 4 3 2 LEU CD2 C 22.479 0.2 1 5 4 3 ARG H H 8.10 0.03 1 6 4 3 ARG C C 174.83 0.2 1 7 4 3 ARG CA C 56.66 0.2 1 8 4 3 ARG CB C 26.76 0.2 1 9 4 3 ARG N N 117.16 0.2 1 10 5 4 SER H H 7.81 0.03 1 11 5 4 SER CA C 58.28 0.2 1 12 5 4 SER CB C 59.39 0.2 1 13 5 4 SER N N 113.48 0.2 1 14 6 5 ASP H H 8.26 0.03 1 15 6 5 ASP CA C 53.84 0.2 1 16 6 5 ASP CB C 36.86 0.2 1 17 6 5 ASP N N 123.69 0.2 1 18 7 6 LEU H H 8.32 0.03 1 19 7 6 LEU HD1 H 0.819 0.03 1 20 7 6 LEU HD2 H 0.825 0.03 1 21 7 6 LEU C C 175.00 0.2 1 22 7 6 LEU CA C 55.16 0.2 1 23 7 6 LEU CB C 37.65 0.2 1 24 7 6 LEU CD1 C 21.739 0.2 1 25 7 6 LEU CD2 C 23.342 0.2 1 26 7 6 LEU N N 123.06 0.2 1 27 8 7 ILE H H 7.86 0.03 1 28 8 7 ILE HD1 H 0.738 0.03 1 29 8 7 ILE CA C 61.81 0.2 1 30 8 7 ILE CB C 37.66 0.2 1 31 8 7 ILE CD1 C 11.138 0.2 1 32 8 7 ILE N N 118.98 0.2 1 33 24 23 ILE HD1 H 0.79 0.03 1 34 24 23 ILE CD1 C 12.778 0.2 1 35 30 29 ILE HD1 H 0.687 0.03 1 36 30 29 ILE CD1 C 12.277 0.2 1 37 43 42 ILE HD1 H 0.404 0.03 1 38 43 42 ILE CD1 C 9.901 0.2 1 39 52 51 ILE HD1 H 0.32 0.03 1 40 52 51 ILE CD1 C 11.198 0.2 1 41 54 53 LYS H H 7.77 0.03 1 42 54 53 LYS C C 176.80 0.2 1 43 54 53 LYS CA C 56.19 0.2 1 44 54 53 LYS CB C 28.49 0.2 1 45 54 53 LYS N N 118.16 0.2 1 46 55 54 ILE HD1 H 0.744 0.03 1 47 55 54 ILE CD1 C 6.166 0.2 1 48 56 55 ALA H H 8.36 0.03 1 49 56 55 ALA C C 177.91 0.2 1 50 56 55 ALA CA C 53.08 0.2 1 51 56 55 ALA CB C 15.31 0.2 1 52 56 55 ALA N N 122.43 0.2 1 53 57 56 GLU H H 8.34 0.03 1 54 57 56 GLU C C 178.05 0.2 1 55 57 56 GLU CA C 56.87 0.2 1 56 57 56 GLU CB C 25.86 0.2 1 57 57 56 GLU N N 117.70 0.2 1 58 58 57 LYS H H 7.56 0.03 1 59 58 57 LYS C C 175.14 0.2 1 60 58 57 LYS CA C 56.01 0.2 1 61 58 57 LYS CB C 28.57 0.2 1 62 58 57 LYS N N 121.61 0.2 1 63 59 58 HIS H H 7.39 0.03 1 64 59 58 HIS C C 172.11 0.2 1 65 59 58 HIS CA C 54.26 0.2 1 66 59 58 HIS CB C 29.85 0.2 1 67 59 58 HIS N N 115.76 0.2 1 68 60 59 GLY H H 7.90 0.03 1 69 60 59 GLY C C 172.03 0.2 1 70 60 59 GLY CA C 43.13 0.2 1 71 60 59 GLY N N 108.80 0.2 1 72 61 60 TYR H H 8.24 0.03 1 73 61 60 TYR C C 173.16 0.2 1 74 61 60 TYR CA C 55.31 0.2 1 75 61 60 TYR CB C 35.85 0.2 1 76 61 60 TYR N N 119.30 0.2 1 77 62 61 ILE H H 8.66 0.03 1 78 62 61 ILE HD1 H 0.689 0.03 1 79 62 61 ILE C C 172.11 0.2 1 80 62 61 ILE CA C 57.41 0.2 1 81 62 61 ILE CB C 34.51 0.2 1 82 62 61 ILE CD1 C 9.766 0.2 1 83 62 61 ILE N N 122.62 0.2 1 84 63 62 VAL H H 7.88 0.03 1 85 63 62 VAL HG1 H 1.052 0.03 1 86 63 62 VAL HG2 H 0.92 0.03 1 87 63 62 VAL C C 173.38 0.2 1 88 63 62 VAL CA C 57.67 0.2 1 89 63 62 VAL CB C 30.07 0.2 1 90 63 62 VAL CG1 C 19.095 0.2 1 91 63 62 VAL CG2 C 19.954 0.2 1 92 63 62 VAL N N 122.91 0.2 1 93 64 63 GLU H H 9.54 0.03 1 94 64 63 GLU CA C 51.98 0.2 1 95 64 63 GLU CB C 30.11 0.2 1 96 64 63 GLU N N 126.55 0.2 1 97 75 74 PHE H H 8.43 0.03 1 98 75 74 PHE C C 170.92 0.2 1 99 75 74 PHE CA C 53.78 0.2 1 100 75 74 PHE CB C 39.23 0.2 1 101 75 74 PHE N N 110.51 0.2 1 102 76 75 THR H H 9.00 0.03 1 103 76 75 THR C C 170.27 0.2 1 104 76 75 THR CA C 60.00 0.2 1 105 76 75 THR CB C 68.01 0.2 1 106 76 75 THR N N 121.36 0.2 1 107 77 76 LEU H H 9.68 0.03 1 108 77 76 LEU HD1 H 0.707 0.03 1 109 77 76 LEU HD2 H 0.516 0.03 1 110 77 76 LEU C C 174.50 0.2 1 111 77 76 LEU CA C 50.39 0.2 1 112 77 76 LEU CB C 41.32 0.2 1 113 77 76 LEU CD1 C 22.068 0.2 1 114 77 76 LEU CD2 C 24.04 0.2 1 115 77 76 LEU N N 129.71 0.2 1 116 78 77 TYR H H 8.16 0.03 1 117 78 77 TYR C C 170.36 0.2 1 118 78 77 TYR CA C 53.95 0.2 1 119 78 77 TYR CB C 35.74 0.2 1 120 78 77 TYR N N 114.40 0.2 1 121 79 78 LYS H H 9.22 0.03 1 122 79 78 LYS C C 174.46 0.2 1 123 79 78 LYS CA C 50.48 0.2 1 124 79 78 LYS CB C 28.97 0.2 1 125 79 78 LYS N N 123.04 0.2 1 126 84 83 ASN H H 8.32 0.03 1 127 84 83 ASN C C 170.69 0.2 1 128 84 83 ASN CA C 50.18 0.2 1 129 84 83 ASN CB C 34.14 0.2 1 130 84 83 ASN N N 115.86 0.2 1 131 85 84 LYS H H 6.99 0.03 1 132 85 84 LYS C C 172.75 0.2 1 133 85 84 LYS CA C 51.54 0.2 1 134 85 84 LYS CB C 28.75 0.2 1 135 85 84 LYS N N 119.88 0.2 1 136 86 85 LYS H H 8.18 0.03 1 137 86 85 LYS CA C 53.18 0.2 1 138 86 85 LYS CB C 31.24 0.2 1 139 86 85 LYS N N 121.05 0.2 1 140 87 86 ILE H H 9.28 0.03 1 141 87 86 ILE HD1 H 0.406 0.03 1 142 87 86 ILE C C 172.02 0.2 1 143 87 86 ILE CA C 57.65 0.2 1 144 87 86 ILE CB C 37.29 0.2 1 145 87 86 ILE CD1 C 10.916 0.2 1 146 87 86 ILE N N 122.94 0.2 1 147 88 87 ALA H H 8.08 0.03 1 148 88 87 ALA C C 173.32 0.2 1 149 88 87 ALA CA C 47.00 0.2 1 150 88 87 ALA CB C 17.64 0.2 1 151 88 87 ALA N N 130.66 0.2 1 152 89 88 ILE H H 9.14 0.03 1 153 89 88 ILE C C 171.19 0.2 1 154 89 88 ILE CA C 57.75 0.2 1 155 89 88 ILE CB C 36.97 0.2 1 156 89 88 ILE N N 120.51 0.2 1 157 90 89 ASP H H 8.90 0.03 1 158 90 89 ASP C C 171.44 0.2 1 159 90 89 ASP CA C 50.88 0.2 1 160 90 89 ASP CB C 45.69 0.2 1 161 90 89 ASP N N 131.14 0.2 1 162 91 90 ILE HD1 H 1.232 0.03 1 163 91 90 ILE CD1 C 11.264 0.2 1 164 102 101 LYS H H 8.23 0.03 1 165 102 101 LYS CA C 54.53 0.2 1 166 102 101 LYS CB C 29.20 0.2 1 167 102 101 LYS N N 120.87 0.2 1 168 103 102 ILE H H 8.70 0.03 1 169 103 102 ILE HD1 H 0.692 0.03 1 170 103 102 ILE C C 170.97 0.2 1 171 103 102 ILE CA C 56.99 0.2 1 172 103 102 ILE CB C 38.26 0.2 1 173 103 102 ILE CD1 C 11.159 0.2 1 174 103 102 ILE N N 117.47 0.2 1 175 104 103 LYS H H 7.81 0.03 1 176 104 103 LYS C C 170.72 0.2 1 177 104 103 LYS CA C 52.81 0.2 1 178 104 103 LYS CB C 32.23 0.2 1 179 104 103 LYS N N 116.51 0.2 1 180 105 104 PHE H H 9.04 0.03 1 181 105 104 PHE CA C 53.73 0.2 1 182 105 104 PHE CB C 39.73 0.2 1 183 105 104 PHE N N 117.69 0.2 1 184 106 105 THR H H 9.12 0.03 1 185 106 105 THR CA C 56.81 0.2 1 186 106 105 THR CB C 65.60 0.2 1 187 106 105 THR N N 114.08 0.2 1 188 107 106 LEU HD1 H 0.817 0.03 1 189 107 106 LEU HD2 H 0.817 0.03 1 190 107 106 LEU CD1 C 23.798 0.2 1 191 107 106 LEU CD2 C 20.599 0.2 1 192 114 113 ILE HD1 H 0.652 0.03 1 193 114 113 ILE CD1 C 9.999 0.2 1 194 122 121 VAL HG1 H 0.858 0.03 1 195 122 121 VAL HG2 H 1.268 0.03 1 196 122 121 VAL CG1 C 18.878 0.2 1 197 122 121 VAL CG2 C 20.313 0.2 1 198 126 125 ASP H H 8.86 0.03 1 199 126 125 ASP C C 174.53 0.2 1 200 126 125 ASP CA C 52.06 0.2 1 201 126 125 ASP CB C 36.28 0.2 1 202 126 125 ASP N N 115.94 0.2 1 203 127 126 GLN H H 8.39 0.03 1 204 127 126 GLN C C 172.07 0.2 1 205 127 126 GLN CA C 53.73 0.2 1 206 127 126 GLN CB C 24.24 0.2 1 207 127 126 GLN N N 119.26 0.2 1 208 128 127 TYR H H 7.50 0.03 1 209 128 127 TYR C C 175.10 0.2 1 210 128 127 TYR CB C 35.55 0.2 1 211 128 127 TYR N N 115.73 0.2 1 212 129 128 ILE H H 9.42 0.03 1 213 129 128 ILE HD1 H 0.878 0.03 1 214 129 128 ILE C C 172.86 0.2 1 215 129 128 ILE CA C 56.91 0.2 1 216 129 128 ILE CB C 35.63 0.2 1 217 129 128 ILE CD1 C 11.654 0.2 1 218 129 128 ILE N N 118.52 0.2 1 219 130 129 ALA H H 7.18 0.03 1 220 130 129 ALA C C 171.88 0.2 1 221 130 129 ALA CA C 48.90 0.2 1 222 130 129 ALA CB C 18.67 0.2 1 223 130 129 ALA N N 123.00 0.2 1 224 131 130 HIS H H 9.54 0.03 1 225 131 130 HIS C C 171.08 0.2 1 226 131 130 HIS CA C 52.43 0.2 1 227 131 130 HIS CB C 28.37 0.2 1 228 131 130 HIS N N 122.08 0.2 1 229 132 131 TRP H H 9.71 0.03 1 230 132 131 TRP CA C 50.35 0.2 1 231 132 131 TRP CB C 27.73 0.2 1 232 132 131 TRP N N 126.68 0.2 1 233 133 132 ILE H H 9.38 0.03 1 234 133 132 ILE HD1 H 0.907 0.03 1 235 133 132 ILE C C 173.25 0.2 1 236 133 132 ILE CA C 53.54 0.2 1 237 133 132 ILE CB C 34.63 0.2 1 238 133 132 ILE CD1 C 8.105 0.2 1 239 133 132 ILE N N 125.01 0.2 1 240 134 133 ILE H H 8.31 0.03 1 241 134 133 ILE HD1 H 0.791 0.03 1 242 134 133 ILE C C 171.52 0.2 1 243 134 133 ILE CA C 56.52 0.2 1 244 134 133 ILE CB C 34.61 0.2 1 245 134 133 ILE CD1 C 12.274 0.2 1 246 134 133 ILE N N 127.31 0.2 1 247 135 134 GLY H H 7.37 0.03 1 248 135 134 GLY C C 168.33 0.2 1 249 135 134 GLY CA C 39.82 0.2 1 250 135 134 GLY N N 114.95 0.2 1 251 137 136 VAL HG1 H 0.823 0.03 1 252 137 136 VAL HG2 H 0.892 0.03 1 253 137 136 VAL CG1 C 18.04 0.2 1 254 137 136 VAL CG2 C 18.941 0.2 1 255 141 140 VAL HG1 H 0.981 0.03 1 256 141 140 VAL HG2 H 0.821 0.03 1 257 141 140 VAL CG1 C 18.523 0.2 1 258 141 140 VAL CG2 C 17.571 0.2 1 259 148 147 LEU HD1 H 0.98 0.03 1 260 148 147 LEU HD2 H 0.903 0.03 1 261 148 147 LEU CD1 C 22.59 0.2 1 262 148 147 LEU CD2 C 21.415 0.2 1 263 153 152 ILE HD1 H 0.98 0.03 1 264 153 152 ILE CD1 C 11.807 0.2 1 265 154 153 ASN H H 8.48 0.03 1 266 154 153 ASN C C 173.49 0.2 1 267 154 153 ASN CA C 51.46 0.2 1 268 154 153 ASN CB C 34.45 0.2 1 269 154 153 ASN N N 117.81 0.2 1 270 155 154 GLU H H 7.92 0.03 1 271 155 154 GLU C C 174.13 0.2 1 272 155 154 GLU CA C 52.45 0.2 1 273 155 154 GLU CB C 27.69 0.2 1 274 155 154 GLU N N 119.16 0.2 1 275 156 155 LEU H H 7.14 0.03 1 276 156 155 LEU HD1 H 0.943 0.03 1 277 156 155 LEU HD2 H 0.796 0.03 1 278 156 155 LEU C C 175.47 0.2 1 279 156 155 LEU CA C 55.54 0.2 1 280 156 155 LEU CB C 38.97 0.2 1 281 156 155 LEU CD1 C 22.23 0.2 1 282 156 155 LEU CD2 C 21.534 0.2 1 283 156 155 LEU N N 118.93 0.2 1 284 157 156 ASN H H 8.47 0.03 1 285 157 156 ASN C C 173.05 0.2 1 286 157 156 ASN CA C 52.06 0.2 1 287 157 156 ASN CB C 34.88 0.2 1 288 157 156 ASN N N 112.58 0.2 1 289 158 157 GLU H H 7.96 0.03 1 290 158 157 GLU C C 173.71 0.2 1 291 158 157 GLU CA C 52.68 0.2 1 292 158 157 GLU CB C 26.93 0.2 1 293 158 157 GLU N N 117.76 0.2 1 294 159 158 ILE H H 6.71 0.03 1 295 159 158 ILE HD1 H 0.503 0.03 1 296 159 158 ILE C C 172.05 0.2 1 297 159 158 ILE CA C 57.42 0.2 1 298 159 158 ILE CB C 35.00 0.2 1 299 159 158 ILE CD1 C 12.582 0.2 1 300 159 158 ILE N N 122.19 0.2 1 301 163 162 TYR H H 6.69 0.03 1 302 163 162 TYR CA C 52.21 0.2 1 303 163 162 TYR CB C 38.04 0.2 1 304 163 162 TYR N N 115.26 0.2 1 305 166 165 VAL HG1 H 0.893 0.03 1 306 166 165 VAL HG2 H 1.086 0.03 1 307 166 165 VAL CG1 C 19.737 0.2 1 308 166 165 VAL CG2 C 20.172 0.2 1 309 168 167 VAL HG1 H 0.567 0.03 1 310 168 167 VAL HG2 H 0.067 0.03 1 311 168 167 VAL CG1 C 16.698 0.2 1 312 168 167 VAL CG2 C 19.049 0.2 1 313 169 168 PHE H H 8.27 0.03 1 314 169 168 PHE C C 168.61 0.2 1 315 169 168 PHE CA C 53.14 0.2 1 316 169 168 PHE CB C 39.33 0.2 1 317 169 168 PHE N N 124.29 0.2 1 318 170 169 LEU H H 8.50 0.03 1 319 170 169 LEU HD1 H 0.599 0.03 1 320 170 169 LEU HD2 H 0.012 0.03 1 321 170 169 LEU C C 172.80 0.2 1 322 170 169 LEU CA C 51.17 0.2 1 323 170 169 LEU CB C 41.81 0.2 1 324 170 169 LEU CD1 C 24.283 0.2 1 325 170 169 LEU CD2 C 20.692 0.2 1 326 170 169 LEU N N 122.19 0.2 1 327 171 170 GLN H H 9.27 0.03 1 328 171 170 GLN C C 171.13 0.2 1 329 171 170 GLN CA C 50.48 0.2 1 330 171 170 GLN CB C 30.45 0.2 1 331 171 170 GLN N N 125.88 0.2 1 332 172 171 ASP H H 8.62 0.03 1 333 172 171 ASP C C 173.86 0.2 1 334 172 171 ASP CA C 53.17 0.2 1 335 172 171 ASP CB C 39.41 0.2 1 336 172 171 ASP N N 125.98 0.2 1 337 173 172 LYS H H 9.12 0.03 1 338 173 172 LYS C C 175.02 0.2 1 339 173 172 LYS CA C 57.47 0.2 1 340 173 172 LYS CB C 28.69 0.2 1 341 173 172 LYS N N 123.69 0.2 1 342 174 173 TRP H H 8.25 0.03 1 343 174 173 TRP C C 173.41 0.2 1 344 174 173 TRP CA C 55.53 0.2 1 345 174 173 TRP CB C 25.60 0.2 1 346 174 173 TRP N N 113.29 0.2 1 347 175 174 VAL HG1 H 0.335 0.03 1 348 175 174 VAL HG2 H -0.336 0.03 1 349 175 174 VAL CG1 C 18.368 0.2 1 350 175 174 VAL CG2 C 18.708 0.2 1 351 176 175 ILE H H 6.52 0.03 1 352 176 175 ILE HD1 H 0.935 0.03 1 353 176 175 ILE C C 171.97 0.2 1 354 176 175 ILE CA C 56.38 0.2 1 355 176 175 ILE CB C 33.88 0.2 1 356 176 175 ILE CD1 C 11.969 0.2 1 357 176 175 ILE N N 105.91 0.2 1 358 177 176 ALA H H 7.17 0.03 1 359 177 176 ALA C C 173.16 0.2 1 360 177 176 ALA CA C 50.33 0.2 1 361 177 176 ALA CB C 17.95 0.2 1 362 177 176 ALA N N 126.19 0.2 1 363 178 177 GLY H H 8.97 0.03 1 364 178 177 GLY C C 168.52 0.2 1 365 178 177 GLY CA C 40.02 0.2 1 366 178 177 GLY N N 110.04 0.2 1 367 180 179 LEU H H 7.66 0.03 1 368 180 179 LEU HD1 H 1.185 0.03 1 369 180 179 LEU HD2 H 1.272 0.03 1 370 180 179 LEU C C 175.57 0.2 1 371 180 179 LEU CA C 49.79 0.2 1 372 180 179 LEU CB C 40.66 0.2 1 373 180 179 LEU CD1 C 24.296 0.2 1 374 180 179 LEU CD2 C 20.926 0.2 1 375 180 179 LEU N N 119.77 0.2 1 376 181 180 ALA H H 8.09 0.03 1 377 181 180 ALA C C 175.66 0.2 1 378 181 180 ALA CA C 50.72 0.2 1 379 181 180 ALA CB C 16.05 0.2 1 380 181 180 ALA N N 123.09 0.2 1 381 182 181 GLY H H 8.77 0.03 1 382 182 181 GLY C C 170.52 0.2 1 383 182 181 GLY CA C 41.47 0.2 1 384 182 181 GLY N N 108.98 0.2 1 385 183 182 SER H H 7.67 0.03 1 386 183 182 SER C C 170.58 0.2 1 387 183 182 SER CA C 54.80 0.2 1 388 183 182 SER CB C 61.45 0.2 1 389 183 182 SER N N 113.73 0.2 1 390 184 183 GLY H H 8.98 0.03 1 391 184 183 GLY C C 172.91 0.2 1 392 184 183 GLY CA C 43.19 0.2 1 393 184 183 GLY N N 109.19 0.2 1 394 189 188 ILE HD1 H 0.311 0.03 1 395 189 188 ILE CD1 C 9.937 0.2 1 396 190 189 GLY H H 6.86 0.03 1 397 190 189 GLY C C 171.00 0.2 1 398 190 189 GLY CA C 40.59 0.2 1 399 190 189 GLY N N 117.25 0.2 1 400 191 190 SER H H 8.32 0.03 1 401 191 190 SER C C 172.16 0.2 1 402 191 190 SER CA C 55.77 0.2 1 403 191 190 SER CB C 63.48 0.2 1 404 191 190 SER N N 116.45 0.2 1 405 192 191 ILE H H 8.21 0.03 1 406 192 191 ILE HD1 H -0.058 0.03 1 407 192 191 ILE CA C 60.47 0.2 1 408 192 191 ILE CB C 35.38 0.2 1 409 192 191 ILE CD1 C 9.654 0.2 1 410 192 191 ILE N N 113.62 0.2 1 411 193 192 HIS H H 8.88 0.03 1 412 193 192 HIS CA C 49.70 0.2 1 413 193 192 HIS CB C 26.56 0.2 1 414 193 192 HIS N N 125.13 0.2 1 415 194 193 ALA H H 8.66 0.03 1 416 194 193 ALA C C 172.86 0.2 1 417 194 193 ALA CA C 48.23 0.2 1 418 194 193 ALA CB C 18.88 0.2 1 419 194 193 ALA N N 127.12 0.2 1 420 195 194 HIS H H 8.56 0.03 1 421 195 194 HIS C C 173.66 0.2 1 422 195 194 HIS CA C 54.84 0.2 1 423 195 194 HIS CB C 27.76 0.2 1 424 195 194 HIS N N 119.48 0.2 1 425 196 195 TYR H H 9.21 0.03 1 426 196 195 TYR CA C 59.46 0.2 1 427 196 195 TYR CB C 35.39 0.2 1 428 196 195 TYR N N 123.43 0.2 1 429 197 196 LYS H H 8.96 0.03 1 430 197 196 LYS C C 174.47 0.2 1 431 197 196 LYS CA C 56.15 0.2 1 432 197 196 LYS CB C 28.38 0.2 1 433 197 196 LYS N N 117.62 0.2 1 434 198 197 ASP H H 7.66 0.03 1 435 198 197 ASP CA C 54.30 0.2 1 436 198 197 ASP CB C 36.79 0.2 1 437 198 197 ASP N N 119.26 0.2 1 438 199 198 PHE H H 7.35 0.03 1 439 199 198 PHE CA C 58.36 0.2 1 440 199 198 PHE CB C 33.08 0.2 1 441 199 198 PHE N N 119.30 0.2 1 442 200 199 VAL H H 6.76 0.03 1 443 200 199 VAL HG1 H 0.904 0.03 1 444 200 199 VAL HG2 H 0.552 0.03 1 445 200 199 VAL C C 176.36 0.2 1 446 200 199 VAL CA C 62.91 0.2 1 447 200 199 VAL CB C 28.10 0.2 1 448 200 199 VAL CG1 C 18.041 0.2 1 449 200 199 VAL CG2 C 19.333 0.2 1 450 200 199 VAL N N 118.69 0.2 1 451 201 200 GLU H H 7.96 0.03 1 452 201 200 GLU C C 174.14 0.2 1 453 201 200 GLU CA C 53.87 0.2 1 454 201 200 GLU CB C 26.36 0.2 1 455 201 200 GLU N N 114.97 0.2 1 456 202 201 GLY H H 7.14 0.03 1 457 202 201 GLY C C 170.83 0.2 1 458 202 201 GLY CA C 44.08 0.2 1 459 202 201 GLY N N 109.22 0.2 1 460 203 202 LYS H H 7.79 0.03 1 461 203 202 LYS CA C 51.39 0.2 1 462 203 202 LYS CB C 26.96 0.2 1 463 203 202 LYS N N 123.36 0.2 1 464 204 203 GLY H H 7.39 0.03 1 465 204 203 GLY CA C 41.30 0.2 1 466 204 203 GLY N N 110.12 0.2 1 467 205 204 ILE H H 8.60 0.03 1 468 205 204 ILE HD1 H 0.385 0.03 1 469 205 204 ILE CA C 58.49 0.2 1 470 205 204 ILE CB C 37.18 0.2 1 471 205 204 ILE CD1 C 11.246 0.2 1 472 205 204 ILE N N 114.98 0.2 1 473 206 205 PHE H H 8.38 0.03 1 474 206 205 PHE C C 174.42 0.2 1 475 206 205 PHE CA C 57.32 0.2 1 476 206 205 PHE CB C 36.79 0.2 1 477 206 205 PHE N N 121.91 0.2 1 478 207 206 ASP H H 9.67 0.03 1 479 207 206 ASP CA C 52.74 0.2 1 480 207 206 ASP CB C 38.84 0.2 1 481 207 206 ASP N N 120.77 0.2 1 482 208 207 SER H H 7.47 0.03 1 483 208 207 SER C C 170.55 0.2 1 484 208 207 SER CA C 53.77 0.2 1 485 208 207 SER CB C 62.76 0.2 1 486 208 207 SER N N 110.05 0.2 1 487 209 208 GLU H H 8.42 0.03 1 488 209 208 GLU CA C 56.23 0.2 1 489 209 208 GLU N N 117.11 0.2 1 490 210 209 ASP H H 7.68 0.03 1 491 210 209 ASP C C 175.75 0.2 1 492 210 209 ASP CA C 54.17 0.2 1 493 210 209 ASP CB C 37.12 0.2 1 494 210 209 ASP N N 116.80 0.2 1 495 211 210 GLU H H 7.86 0.03 1 496 211 210 GLU C C 173.88 0.2 1 497 211 210 GLU CA C 56.77 0.2 1 498 211 210 GLU CB C 27.16 0.2 1 499 211 210 GLU N N 124.56 0.2 1 500 212 211 PHE H H 7.21 0.03 1 501 212 211 PHE C C 173.11 0.2 1 502 212 211 PHE CA C 56.11 0.2 1 503 212 211 PHE CB C 35.21 0.2 1 504 212 211 PHE N N 120.27 0.2 1 505 213 212 LEU H H 8.02 0.03 1 506 213 212 LEU HD1 H 1.157 0.03 1 507 213 212 LEU HD2 H 0.935 0.03 1 508 213 212 LEU C C 176.16 0.2 1 509 213 212 LEU CA C 54.29 0.2 1 510 213 212 LEU CB C 38.89 0.2 1 511 213 212 LEU CD1 C 22.502 0.2 1 512 213 212 LEU CD2 C 20.384 0.2 1 513 213 212 LEU N N 119.15 0.2 1 514 214 213 ASP H H 7.98 0.03 1 515 214 213 ASP C C 176.16 0.2 1 516 214 213 ASP CA C 55.24 0.2 1 517 214 213 ASP CB C 38.13 0.2 1 518 214 213 ASP N N 119.05 0.2 1 519 215 214 TYR H H 8.46 0.03 1 520 215 214 TYR C C 177.80 0.2 1 521 215 214 TYR CA C 58.28 0.2 1 522 215 214 TYR CB C 35.82 0.2 1 523 215 214 TYR N N 119.91 0.2 1 524 216 215 TRP H H 7.71 0.03 1 525 216 215 TRP C C 175.44 0.2 1 526 216 215 TRP CA C 57.25 0.2 1 527 216 215 TRP CB C 24.95 0.2 1 528 216 215 TRP N N 119.81 0.2 1 529 217 216 ARG H H 8.66 0.03 1 530 217 216 ARG C C 174.03 0.2 1 531 217 216 ARG CA C 55.67 0.2 1 532 217 216 ARG CB C 27.42 0.2 1 533 217 216 ARG N N 119.91 0.2 1 534 218 217 ASN H H 6.77 0.03 1 535 218 217 ASN CA C 50.01 0.2 1 536 218 217 ASN N N 113.62 0.2 1 537 219 218 TYR H H 6.34 0.03 1 538 219 218 TYR C C 172.97 0.2 1 539 219 218 TYR CA C 55.48 0.2 1 540 219 218 TYR CB C 35.59 0.2 1 541 219 218 TYR N N 123.94 0.2 1 542 220 219 GLU H H 6.48 0.03 1 543 220 219 GLU C C 173.61 0.2 1 544 220 219 GLU CA C 51.69 0.2 1 545 220 219 GLU CB C 26.40 0.2 1 546 220 219 GLU N N 125.80 0.2 1 547 221 220 ARG H H 8.59 0.03 1 548 221 220 ARG C C 173.91 0.2 1 549 221 220 ARG CA C 55.28 0.2 1 550 221 220 ARG CB C 29.24 0.2 1 551 221 220 ARG N N 116.73 0.2 1 552 224 223 GLN H H 8.52 0.03 1 553 224 223 GLN C C 175.80 0.2 1 554 224 223 GLN CA C 56.06 0.2 1 555 224 223 GLN CB C 24.48 0.2 1 556 224 223 GLN N N 120.26 0.2 1 557 225 224 LEU H H 7.12 0.03 1 558 225 224 LEU HD1 H 1.035 0.03 1 559 225 224 LEU HD2 H 0.888 0.03 1 560 225 224 LEU C C 176.75 0.2 1 561 225 224 LEU CA C 53.34 0.2 1 562 225 224 LEU CB C 39.01 0.2 1 563 225 224 LEU CD1 C 22.901 0.2 1 564 225 224 LEU CD2 C 19.378 0.2 1 565 225 224 LEU N N 117.97 0.2 1 566 226 225 ARG H H 7.85 0.03 1 567 226 225 ARG C C 175.97 0.2 1 568 226 225 ARG CA C 56.57 0.2 1 569 226 225 ARG CB C 27.12 0.2 1 570 226 225 ARG N N 119.52 0.2 1 571 227 226 ASN H H 7.55 0.03 1 572 227 226 ASN C C 173.08 0.2 1 573 227 226 ASN CA C 53.08 0.2 1 574 227 226 ASN CB C 35.40 0.2 1 575 227 226 ASN N N 117.65 0.2 1 576 228 227 ASP H H 7.38 0.03 1 577 228 227 ASP CA C 51.12 0.2 1 578 228 227 ASP CB C 37.84 0.2 1 579 228 227 ASP N N 116.51 0.2 1 580 229 228 LYS H H 7.57 0.03 1 581 229 228 LYS C C 170.11 0.2 1 582 229 228 LYS CA C 54.40 0.2 1 583 229 228 LYS CB C 30.67 0.2 1 584 229 228 LYS N N 124.40 0.2 1 585 230 229 TYR H H 6.36 0.03 1 586 230 229 TYR C C 171.28 0.2 1 587 230 229 TYR CB C 36.34 0.2 1 588 230 229 TYR N N 112.44 0.2 1 589 231 230 ASN H H 9.07 0.03 1 590 231 230 ASN CA C 49.67 0.2 1 591 231 230 ASN CB C 36.37 0.2 1 592 231 230 ASN N N 115.98 0.2 1 593 232 231 ASN H H 7.73 0.03 1 594 232 231 ASN C C 174.63 0.2 1 595 232 231 ASN CB C 36.36 0.2 1 596 232 231 ASN N N 112.51 0.2 1 597 233 232 ILE H H 10.96 0.03 1 598 233 232 ILE HD1 H 0.594 0.03 1 599 233 232 ILE C C 173.39 0.2 1 600 233 232 ILE CA C 59.98 0.2 1 601 233 232 ILE CB C 34.74 0.2 1 602 233 232 ILE CD1 C 13.136 0.2 1 603 233 232 ILE N N 121.76 0.2 1 604 234 233 SER H H 7.88 0.03 1 605 234 233 SER CA C 58.93 0.2 1 606 234 233 SER CB C 58.64 0.2 1 607 234 233 SER N N 120.93 0.2 1 608 235 234 GLU H H 8.56 0.03 1 609 235 234 GLU C C 177.57 0.2 1 610 235 234 GLU CA C 55.81 0.2 1 611 235 234 GLU CB C 27.21 0.2 1 612 235 234 GLU N N 122.26 0.2 1 613 236 235 TYR H H 8.85 0.03 1 614 236 235 TYR C C 173.75 0.2 1 615 236 235 TYR CA C 57.92 0.2 1 616 236 235 TYR CB C 34.94 0.2 1 617 236 235 TYR N N 126.12 0.2 1 618 237 236 ARG H H 8.39 0.03 1 619 237 236 ARG C C 176.57 0.2 1 620 237 236 ARG CA C 57.49 0.2 1 621 237 236 ARG CB C 25.16 0.2 1 622 237 236 ARG N N 120.34 0.2 1 623 238 237 ASN H H 7.66 0.03 1 624 238 237 ASN C C 173.55 0.2 1 625 238 237 ASN CA C 53.28 0.2 1 626 238 237 ASN CB C 35.37 0.2 1 627 238 237 ASN N N 118.94 0.2 1 628 239 238 TRP H H 8.51 0.03 1 629 239 238 TRP C C 176.44 0.2 1 630 239 238 TRP CA C 58.68 0.2 1 631 239 238 TRP CB C 24.43 0.2 1 632 239 238 TRP N N 125.73 0.2 1 633 240 239 ILE H H 8.31 0.03 1 634 240 239 ILE HD1 H 0.646 0.03 1 635 240 239 ILE C C 177.30 0.2 1 636 240 239 ILE CA C 60.52 0.2 1 637 240 239 ILE CB C 32.75 0.2 1 638 240 239 ILE CD1 C 9.031 0.2 1 639 240 239 ILE N N 118.69 0.2 1 640 241 240 TYR H H 7.67 0.03 1 641 241 240 TYR C C 174.78 0.2 1 642 241 240 TYR CA C 57.29 0.2 1 643 241 240 TYR CB C 34.34 0.2 1 644 241 240 TYR N N 123.26 0.2 1 645 242 241 ARG H H 7.82 0.03 1 646 242 241 ARG C C 173.53 0.2 1 647 242 241 ARG CA C 53.61 0.2 1 648 242 241 ARG CB C 27.04 0.2 1 649 242 241 ARG N N 117.31 0.2 1 650 243 242 GLY H H 7.72 0.03 1 651 243 242 GLY C C 171.41 0.2 1 652 243 242 GLY CA C 42.31 0.2 1 653 243 242 GLY N N 107.73 0.2 1 654 244 243 ARG H H 7.99 0.03 1 655 244 243 ARG C C 171.91 0.2 1 656 244 243 ARG CA C 52.88 0.2 1 657 244 243 ARG CB C 23.98 0.2 1 658 244 243 ARG N N 117.83 0.2 1 659 245 244 LYS H H 7.04 0.03 1 660 245 244 LYS C C 178.47 0.2 1 661 245 244 LYS CA C 54.44 0.2 1 662 245 244 LYS CB C 29.96 0.2 1 663 245 244 LYS N N 123.58 0.2 1 stop_ save_