data_19743 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ligand-dependent dynamics of the active-site lid in bacterial dimethylarginine dimethylaminohydrolase ; _BMRB_accession_number 19743 _BMRB_flat_file_name bmr19743.str _Entry_type original _Submission_date 2014-01-20 _Accession_date 2014-01-20 _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 Rasheed Masooma MR . 2 Driscoll Paul PCD . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 300 "13C chemical shifts" 486 "15N chemical shifts" 236 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-11 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19742 'Dimethylarginine Dimethylaminohydrolase' 19744 'Pseudomonas aeruginosa Dimethylarginine Dimethylaminohydrolase' stop_ _Original_release_date 2014-04-11 save_ ############################# # Citation for this entry # ############################# save_Citation_4 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Ligand-dependent dynamics of the active-site lid in bacterial dimethylarginine dimethylaminohydrolase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24484052 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rasheed Masooma . . 2 Richter Christine . . 3 Chisty Liisa T. . 4 Kirkpatrick John . . 5 Blackledge Martin . . 6 Webb Martin R. . 7 Driscoll Paul C. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 53 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1092 _Page_last 1104 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Pseudomonas aeruginosa Dimethylarginine Dimethylaminohydrolase' _Enzyme_commission_number 3.5.3.18 loop_ _Mol_system_component_name _Mol_label 'Pseudomonas aeruginosa Dimethylarginine Dimethylaminohydrolase' $PaDDAH stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PaDDAH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Psuedomonas_aeruginosa_Dimethylarginine_Dimethylaminohydrolase _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 254 _Mol_residue_sequence ; MFKHIIARTPARSLVDGLTS SHLGKPDYAKALEQHNAYIE ALQTCDVDITLLPPDERFPD SVFVEDPVLCTSRCAIITRP GAESRRGETEIIEETVQHFY PGKVERIEAPGTVEAGDIMM VGDHFYIGESARTNAEGARQ MIAILEKHGLSGSVVRLEKV LHLKTGLAYLEHNNLLAAGE FVSKPEFQDFNIIEIPEEES YAANCIWVNERVIMPAGYPR TREKIARLGYRVIEVDTSEY RKIDGGVSCMSLRF ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PHE 3 LYS 4 HIS 5 ILE 6 ILE 7 ALA 8 ARG 9 THR 10 PRO 11 ALA 12 ARG 13 SER 14 LEU 15 VAL 16 ASP 17 GLY 18 LEU 19 THR 20 SER 21 SER 22 HIS 23 LEU 24 GLY 25 LYS 26 PRO 27 ASP 28 TYR 29 ALA 30 LYS 31 ALA 32 LEU 33 GLU 34 GLN 35 HIS 36 ASN 37 ALA 38 TYR 39 ILE 40 GLU 41 ALA 42 LEU 43 GLN 44 THR 45 CYS 46 ASP 47 VAL 48 ASP 49 ILE 50 THR 51 LEU 52 LEU 53 PRO 54 PRO 55 ASP 56 GLU 57 ARG 58 PHE 59 PRO 60 ASP 61 SER 62 VAL 63 PHE 64 VAL 65 GLU 66 ASP 67 PRO 68 VAL 69 LEU 70 CYS 71 THR 72 SER 73 ARG 74 CYS 75 ALA 76 ILE 77 ILE 78 THR 79 ARG 80 PRO 81 GLY 82 ALA 83 GLU 84 SER 85 ARG 86 ARG 87 GLY 88 GLU 89 THR 90 GLU 91 ILE 92 ILE 93 GLU 94 GLU 95 THR 96 VAL 97 GLN 98 HIS 99 PHE 100 TYR 101 PRO 102 GLY 103 LYS 104 VAL 105 GLU 106 ARG 107 ILE 108 GLU 109 ALA 110 PRO 111 GLY 112 THR 113 VAL 114 GLU 115 ALA 116 GLY 117 ASP 118 ILE 119 MET 120 MET 121 VAL 122 GLY 123 ASP 124 HIS 125 PHE 126 TYR 127 ILE 128 GLY 129 GLU 130 SER 131 ALA 132 ARG 133 THR 134 ASN 135 ALA 136 GLU 137 GLY 138 ALA 139 ARG 140 GLN 141 MET 142 ILE 143 ALA 144 ILE 145 LEU 146 GLU 147 LYS 148 HIS 149 GLY 150 LEU 151 SER 152 GLY 153 SER 154 VAL 155 VAL 156 ARG 157 LEU 158 GLU 159 LYS 160 VAL 161 LEU 162 HIS 163 LEU 164 LYS 165 THR 166 GLY 167 LEU 168 ALA 169 TYR 170 LEU 171 GLU 172 HIS 173 ASN 174 ASN 175 LEU 176 LEU 177 ALA 178 ALA 179 GLY 180 GLU 181 PHE 182 VAL 183 SER 184 LYS 185 PRO 186 GLU 187 PHE 188 GLN 189 ASP 190 PHE 191 ASN 192 ILE 193 ILE 194 GLU 195 ILE 196 PRO 197 GLU 198 GLU 199 GLU 200 SER 201 TYR 202 ALA 203 ALA 204 ASN 205 CYS 206 ILE 207 TRP 208 VAL 209 ASN 210 GLU 211 ARG 212 VAL 213 ILE 214 MET 215 PRO 216 ALA 217 GLY 218 TYR 219 PRO 220 ARG 221 THR 222 ARG 223 GLU 224 LYS 225 ILE 226 ALA 227 ARG 228 LEU 229 GLY 230 TYR 231 ARG 232 VAL 233 ILE 234 GLU 235 VAL 236 ASP 237 THR 238 SER 239 GLU 240 TYR 241 ARG 242 LYS 243 ILE 244 ASP 245 GLY 246 GLY 247 VAL 248 SER 249 CYS 250 MET 251 SER 252 LEU 253 ARG 254 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19615 PaDDAH_TM 100.00 254 99.61 99.61 0.00e+00 BMRB 19616 Dimethylarginine_Dimethylaminohydrolase 100.00 254 99.61 99.61 0.00e+00 BMRB 19742 Psuedomonas_aeruginosa_Dimethylarginine_Dimethylaminohydrolase_DDAH 100.00 254 100.00 100.00 0.00e+00 BMRB 19744 PaDDAH 100.00 254 100.00 100.00 0.00e+00 PDB 1H70 "Ddah From Pseudomonas Aeruginosa. C249s Mutant Complexed With Citrulline" 100.00 255 98.82 98.82 0.00e+00 PDB 3BPB "Crystal Structure Of The Dimethylarginine Dimethylaminohydrolase H162g Adduct With S-Methyl-L- Thiocitrulline" 100.00 254 98.82 98.82 0.00e+00 PDB 3RHY "Crystal Structure Of The Dimethylarginine Dimethylaminohydrolase Adduct With 4-Chloro-2-Hydroxymethylpyridine" 100.00 254 99.21 99.21 0.00e+00 DBJ BAK88928 "hypothetical protein NCGM2_2069 [Pseudomonas aeruginosa NCGM2.S1]" 100.00 254 99.21 99.21 0.00e+00 DBJ BAP20511 "hypothetical protein NCGM1900_1389 [Pseudomonas aeruginosa]" 100.00 254 99.21 99.21 0.00e+00 DBJ BAP52091 "hypothetical protein NCGM1984_4129 [Pseudomonas aeruginosa]" 100.00 254 99.21 99.21 0.00e+00 DBJ BAQ41197 "hypothetical protein PA257_4611 [Pseudomonas aeruginosa]" 100.00 254 98.82 98.82 0.00e+00 DBJ BAR69052 "N(G),N(G)-dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa]" 100.00 254 98.82 98.82 0.00e+00 EMBL CAW28868 "putative dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa LESB58]" 100.00 254 99.21 99.21 0.00e+00 EMBL CCQ86504 "NG,NG-dimethylarginine dimethylaminohydrolase 1 [Pseudomonas aeruginosa 18A]" 100.00 254 98.82 98.82 0.00e+00 EMBL CDH72250 "N(G), N(G)-dimethylargininedimethylaminohydrolase [Pseudomonas aeruginosa MH38]" 100.00 254 99.21 99.21 0.00e+00 EMBL CDH78521 "N(G), N(G)-dimethylargininedimethylaminohydrolase [Pseudomonas aeruginosa MH27]" 100.00 254 99.21 99.21 0.00e+00 EMBL CDI89341 "putative dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa PA38182]" 100.00 254 99.21 99.21 0.00e+00 GB AAG04584 "hypothetical protein PA1195 [Pseudomonas aeruginosa PAO1]" 100.00 254 99.21 99.21 0.00e+00 GB ABJ10379 "putative dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa UCBPP-PA14]" 100.00 254 99.21 99.21 0.00e+00 GB AEO76319 "putative dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa M18]" 100.00 254 98.82 98.82 0.00e+00 GB AFM66206 "N-Dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa DK2]" 100.00 254 99.21 99.21 0.00e+00 GB AGI82760 "N-Dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa B136-33]" 100.00 254 99.21 99.21 0.00e+00 REF NP_249886 "hypothetical protein PA1195 [Pseudomonas aeruginosa PAO1]" 100.00 254 99.21 99.21 0.00e+00 REF WP_003082466 "N(G),N(G)-dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa]" 100.00 254 98.82 99.21 0.00e+00 REF WP_003086612 "MULTISPECIES: N(G),N(G)-dimethylarginine dimethylaminohydrolase [Pseudomonas]" 100.00 254 99.21 99.21 0.00e+00 REF WP_003123128 "N(G),N(G)-dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa]" 100.00 254 98.82 99.21 0.00e+00 REF WP_003133711 "MULTISPECIES: N(G),N(G)-dimethylarginine dimethylaminohydrolase [Pseudomonas]" 100.00 254 98.82 99.21 0.00e+00 SP Q9I4E3 "RecName: Full=N(G),N(G)-dimethylarginine dimethylaminohydrolase; Short=DDAH; Short=Dimethylarginine dimethylaminohydrolase; Alt" 100.00 254 99.21 99.21 0.00e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic _Details $PaDDAH g-proteobacteria 208964 Bacteria . Pseudomonas aeruginosa PAO1 PA1195 ; The methylarginines ADMA and MMA inhibit the production of nitric oxide synthase.[3] As such, DDAH is important in removing methylarginines, generated by protein degradation, from accumulating and inhibiting the generation of nitric oxide. ; 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 $PaDDAH 'recombinant technology' . Escherichia coli 'BL21 DE3' pPROEX-HTa stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PaDDAH 700 uM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' D2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR_Analysis _Saveframe_category software _Name CCPNMR_Analysis _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _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_2 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 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' 0.1 . M pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Pseudomonas aeruginosa Dimethylarginine Dimethylaminohydrolase' _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 1 1 MET H H 7.557 0.009 1 2 1 1 MET CA C 56.033 1.101 1 3 1 1 MET CB C 35.194 0.000 1 4 1 1 MET N N 121.014 0.065 1 5 2 2 PHE H H 9.497 0.010 1 6 2 2 PHE CA C 55.072 0.035 1 7 2 2 PHE CB C 39.499 0.208 1 8 2 2 PHE N N 119.662 0.271 1 9 3 3 LYS H H 9.541 0.020 1 10 3 3 LYS CA C 56.364 0.054 1 11 3 3 LYS CB C 34.884 0.179 1 12 3 3 LYS N N 120.096 0.080 1 13 4 4 HIS H H 8.698 0.017 1 14 4 4 HIS CA C 54.101 0.002 1 15 4 4 HIS CB C 32.563 0.000 1 16 4 4 HIS N N 119.303 0.077 1 17 5 5 ILE H H 8.013 0.012 1 18 5 5 ILE CA C 56.657 1.097 1 19 5 5 ILE CB C 39.385 0.000 1 20 5 5 ILE N N 116.188 0.161 1 21 6 6 ILE H H 8.538 0.014 1 22 6 6 ILE HA H 5.230 0.000 1 23 6 6 ILE CA C 59.546 0.000 1 24 6 6 ILE CB C 40.618 0.030 1 25 6 6 ILE N N 124.639 0.099 1 26 7 7 ALA H H 8.899 0.014 1 27 7 7 ALA CA C 50.278 0.023 1 28 7 7 ALA CB C 23.380 0.199 1 29 7 7 ALA N N 128.982 0.297 1 30 8 8 ARG H H 9.783 0.009 1 31 8 8 ARG CA C 55.208 0.000 1 32 8 8 ARG CB C 33.066 0.283 1 33 8 8 ARG N N 121.925 0.146 1 34 9 9 THR H H 7.860 0.010 1 35 9 9 THR CA C 61.473 0.000 1 36 9 9 THR CB C 70.636 0.995 1 37 9 9 THR N N 123.934 0.099 1 38 10 10 PRO CA C 61.463 0.040 1 39 10 10 PRO CB C 31.736 0.000 1 40 11 11 ALA H H 8.118 0.011 1 41 11 11 ALA CA C 50.104 0.026 1 42 11 11 ALA CB C 18.901 0.000 1 43 11 11 ALA N N 126.439 0.177 1 44 12 12 ARG H H 10.327 0.014 1 45 12 12 ARG CA C 59.054 0.007 1 46 12 12 ARG CB C 27.751 0.222 1 47 12 12 ARG N N 125.043 0.100 1 48 13 13 SER H H 8.904 0.010 1 49 13 13 SER CA C 58.594 0.052 1 50 13 13 SER CB C 62.424 1.026 1 51 13 13 SER N N 113.344 0.142 1 52 14 14 LEU H H 7.810 0.018 1 53 14 14 LEU CA C 58.136 0.000 1 54 14 14 LEU CB C 42.388 0.386 1 55 14 14 LEU N N 124.962 0.052 1 56 15 15 VAL H H 7.035 0.013 1 57 15 15 VAL CA C 62.312 0.160 1 58 15 15 VAL CB C 30.972 0.000 1 59 15 15 VAL N N 108.364 0.164 1 60 16 16 ASP H H 7.680 0.014 1 61 16 16 ASP CA C 54.357 0.007 1 62 16 16 ASP CB C 41.077 0.219 1 63 16 16 ASP N N 120.152 0.096 1 64 17 17 GLY H H 7.925 0.012 1 65 17 17 GLY CA C 45.819 1.017 1 66 17 17 GLY N N 107.988 0.077 1 67 18 18 LEU H H 8.686 0.016 1 68 18 18 LEU CA C 55.287 0.199 1 69 18 18 LEU CB C 41.126 0.061 1 70 18 18 LEU N N 122.211 0.180 1 71 19 19 THR H H 8.199 0.010 1 72 19 19 THR CA C 61.563 1.011 1 73 19 19 THR CB C 69.055 0.951 1 74 19 19 THR N N 114.273 0.158 1 75 20 20 SER H H 8.563 0.012 1 76 20 20 SER CA C 58.707 0.000 1 77 20 20 SER CB C 63.617 0.995 1 78 20 20 SER N N 118.169 0.160 1 79 22 22 HIS CA C 57.076 0.156 1 80 22 22 HIS CB C 29.757 0.000 1 81 23 23 LEU H H 7.968 0.019 1 82 23 23 LEU CA C 54.660 0.016 1 83 23 23 LEU CB C 41.873 0.195 1 84 23 23 LEU N N 120.201 0.061 1 85 24 24 GLY H H 7.746 0.015 1 86 24 24 GLY CA C 43.566 0.048 1 87 24 24 GLY N N 107.020 0.122 1 88 25 25 LYS H H 8.300 0.026 1 89 25 25 LYS CA C 53.583 0.000 1 90 25 25 LYS CB C 32.099 0.000 1 91 25 25 LYS N N 119.171 0.156 1 92 26 26 PRO CA C 62.171 0.000 1 93 26 26 PRO CB C 31.436 0.000 1 94 27 27 ASP H H 8.908 0.014 1 95 27 27 ASP HA H 4.726 0.000 1 96 27 27 ASP CA C 52.057 0.023 1 97 27 27 ASP CB C 43.298 0.177 1 98 27 27 ASP N N 123.806 0.117 1 99 28 28 TYR H H 8.982 0.015 1 100 28 28 TYR CA C 62.760 1.078 1 101 28 28 TYR CB C 37.991 0.125 1 102 28 28 TYR N N 127.076 0.151 1 103 29 29 ALA H H 8.191 0.012 1 104 29 29 ALA CA C 55.059 0.015 1 105 29 29 ALA CB C 17.087 0.293 1 106 29 29 ALA N N 120.282 0.096 1 107 30 30 LYS H H 8.119 0.019 1 108 30 30 LYS CA C 58.117 0.034 1 109 30 30 LYS CB C 31.439 0.193 1 110 30 30 LYS N N 119.167 0.060 1 111 31 31 ALA H H 8.798 0.026 1 112 31 31 ALA HA H 4.691 0.000 1 113 31 31 ALA CA C 54.457 0.019 1 114 31 31 ALA CB C 15.600 0.000 1 115 31 31 ALA N N 123.028 0.099 1 116 32 32 LEU H H 8.849 0.008 1 117 32 32 LEU HA H 4.004 0.000 1 118 32 32 LEU CA C 58.626 1.079 1 119 32 32 LEU CB C 40.506 0.266 1 120 32 32 LEU N N 125.646 0.114 1 121 33 33 GLU H H 7.610 0.017 1 122 33 33 GLU HA H 4.147 0.000 1 123 33 33 GLU CA C 60.073 1.123 1 124 33 33 GLU CB C 29.042 0.218 1 125 33 33 GLU N N 120.511 0.029 1 126 34 34 GLN H H 8.711 0.011 1 127 34 34 GLN CA C 58.503 0.006 1 128 34 34 GLN CB C 27.270 0.000 1 129 34 34 GLN N N 119.507 0.016 1 130 35 35 HIS H H 8.467 0.009 1 131 35 35 HIS CA C 62.613 0.035 1 132 35 35 HIS CB C 31.043 0.196 1 133 35 35 HIS N N 122.285 0.073 1 134 36 36 ASN H H 8.608 0.013 1 135 36 36 ASN CA C 56.206 0.006 1 136 36 36 ASN CB C 38.045 0.109 1 137 36 36 ASN N N 116.105 0.186 1 138 37 37 ALA H H 8.178 0.022 1 139 37 37 ALA CA C 54.605 0.032 1 140 37 37 ALA CB C 17.694 0.218 1 141 37 37 ALA N N 122.306 0.142 1 142 38 38 TYR H H 8.079 0.027 1 143 38 38 TYR CA C 60.757 0.006 1 144 38 38 TYR CB C 37.590 0.030 1 145 38 38 TYR N N 122.642 0.173 1 146 39 39 ILE H H 8.237 0.015 1 147 39 39 ILE CA C 62.058 0.183 1 148 39 39 ILE CB C 34.180 0.030 1 149 39 39 ILE N N 119.281 0.008 1 150 40 40 GLU H H 8.244 0.018 1 151 40 40 GLU CA C 59.552 0.199 1 152 40 40 GLU CB C 29.268 0.030 1 153 40 40 GLU N N 118.887 0.117 1 154 41 41 ALA H H 7.688 0.006 1 155 41 41 ALA CA C 54.844 1.010 1 156 41 41 ALA CB C 17.445 0.218 1 157 41 41 ALA N N 120.385 0.114 1 158 42 42 LEU H H 7.840 0.011 1 159 42 42 LEU HA H 4.480 0.000 1 160 42 42 LEU CA C 57.701 0.010 1 161 42 42 LEU CB C 40.912 0.168 1 162 42 42 LEU N N 121.140 0.092 1 163 43 43 GLN H H 8.256 0.011 1 164 43 43 GLN CA C 57.542 0.000 1 165 43 43 GLN CB C 27.871 0.000 1 166 43 43 GLN N N 116.390 0.076 1 167 44 44 THR H H 7.379 0.012 1 168 44 44 THR HA H 7.468 0.000 1 169 44 44 THR CA C 62.325 0.018 1 170 44 44 THR CB C 69.122 0.986 1 171 44 44 THR N N 108.510 0.103 1 172 45 45 CYS H H 7.534 0.016 1 173 45 45 CYS CA C 60.535 1.101 1 174 45 45 CYS CB C 27.262 0.000 1 175 45 45 CYS N N 117.127 0.175 1 176 46 46 ASP H H 8.099 0.013 1 177 46 46 ASP CA C 55.526 0.000 1 178 46 46 ASP CB C 38.539 0.143 1 179 46 46 ASP N N 115.836 0.030 1 180 47 47 VAL H H 6.584 0.017 1 181 47 47 VAL HA H 4.335 0.000 1 182 47 47 VAL CA C 57.800 0.001 1 183 47 47 VAL CB C 35.529 0.181 1 184 47 47 VAL N N 105.584 0.180 1 185 48 48 ASP H H 7.819 0.013 1 186 48 48 ASP CA C 52.009 0.000 1 187 48 48 ASP CB C 42.513 0.168 1 188 48 48 ASP N N 118.983 0.052 1 189 49 49 ILE H H 8.553 0.015 1 190 49 49 ILE CA C 60.477 1.101 1 191 49 49 ILE CB C 38.541 0.146 1 192 49 49 ILE N N 121.038 0.042 1 193 50 50 THR H H 8.818 0.015 1 194 50 50 THR HA H 4.444 0.001 1 195 50 50 THR CA C 62.833 0.042 1 196 50 50 THR CB C 69.230 1.037 1 197 50 50 THR N N 127.856 0.129 1 198 51 51 LEU H H 8.816 0.012 1 199 51 51 LEU HA H 4.809 0.000 1 200 51 51 LEU CA C 52.566 0.036 1 201 51 51 LEU CB C 42.124 0.933 1 202 51 51 LEU N N 129.287 0.086 1 203 52 52 LEU H H 9.421 0.012 1 204 52 52 LEU CA C 52.019 0.000 1 205 52 52 LEU CB C 40.434 0.000 1 206 52 52 LEU N N 130.306 0.145 1 207 54 54 PRO CA C 61.795 0.040 1 208 54 54 PRO CB C 31.337 0.000 1 209 55 55 ASP H H 8.074 0.012 1 210 55 55 ASP CA C 52.731 0.014 1 211 55 55 ASP CB C 43.308 0.218 1 212 55 55 ASP N N 119.731 0.130 1 213 56 56 GLU H H 8.629 0.013 1 214 56 56 GLU CA C 57.058 0.000 1 215 56 56 GLU CB C 29.474 0.000 1 216 56 56 GLU N N 121.441 0.104 1 217 57 57 ARG H H 8.165 0.012 1 218 57 57 ARG CA C 56.846 0.025 1 219 57 57 ARG CB C 29.715 0.128 1 220 57 57 ARG N N 116.317 0.113 1 221 58 58 PHE H H 7.490 0.010 1 222 58 58 PHE HA H 5.162 0.000 1 223 58 58 PHE CA C 54.953 0.000 1 224 58 58 PHE CB C 38.688 0.000 1 225 58 58 PHE N N 113.907 0.120 1 226 59 59 PRO CA C 65.541 0.000 1 227 59 59 PRO CB C 32.663 0.192 1 228 60 60 ASP H H 8.552 0.011 1 229 60 60 ASP CA C 54.104 0.000 1 230 60 60 ASP CB C 42.299 0.225 1 231 60 60 ASP N N 113.263 0.000 1 232 61 61 SER H H 8.156 0.012 1 233 61 61 SER CA C 61.447 1.065 1 234 61 61 SER CB C 63.196 0.000 1 235 61 61 SER N N 112.920 0.087 1 236 62 62 VAL H H 7.116 0.014 1 237 62 62 VAL CA C 62.715 1.100 1 238 62 62 VAL CB C 30.870 0.217 1 239 62 62 VAL N N 121.048 0.074 1 240 63 63 PHE H H 8.251 0.017 1 241 63 63 PHE HA H 5.549 0.000 1 242 63 63 PHE CA C 53.492 0.000 1 243 63 63 PHE CB C 34.035 0.000 1 244 63 63 PHE N N 126.056 0.056 1 245 64 64 VAL H H 7.476 0.011 1 246 64 64 VAL CA C 62.077 0.000 1 247 64 64 VAL CB C 30.811 0.030 1 248 64 64 VAL N N 115.847 0.081 1 249 65 65 GLU H H 7.600 0.017 1 250 65 65 GLU CA C 57.928 0.002 1 251 65 65 GLU CB C 30.865 0.000 1 252 65 65 GLU N N 116.396 0.075 1 253 66 66 ASP H H 6.837 0.011 1 254 66 66 ASP CA C 59.173 0.000 1 255 66 66 ASP CB C 39.627 0.000 1 256 66 66 ASP N N 108.799 0.096 1 257 67 67 PRO CA C 64.630 0.000 1 258 67 67 PRO CB C 32.352 0.218 1 259 68 68 VAL H H 6.912 0.016 1 260 68 68 VAL HA H 3.350 0.000 1 261 68 68 VAL CA C 60.647 1.101 1 262 68 68 VAL CB C 31.652 0.219 1 263 68 68 VAL N N 114.386 0.063 1 264 69 69 LEU H H 8.643 0.017 1 265 69 69 LEU HA H 4.635 0.000 1 266 69 69 LEU CA C 52.492 0.002 1 267 69 69 LEU CB C 44.691 0.225 1 268 69 69 LEU N N 122.955 0.182 1 269 70 70 CYS H H 10.089 0.015 1 270 70 70 CYS HA H 4.225 0.000 1 271 70 70 CYS CA C 59.078 0.000 1 272 70 70 CYS CB C 27.926 0.000 1 273 70 70 CYS N N 126.836 0.133 1 274 71 71 THR H H 8.138 0.017 1 275 71 71 THR CA C 59.912 0.115 1 276 71 71 THR CB C 72.600 0.271 1 277 71 71 THR N N 115.936 0.055 1 278 72 72 SER H H 10.046 0.015 1 279 72 72 SER CA C 61.220 1.147 1 280 72 72 SER CB C 62.908 0.000 1 281 72 72 SER N N 116.651 0.110 1 282 73 73 ARG H H 7.926 0.012 1 283 73 73 ARG CA C 55.380 0.010 1 284 73 73 ARG CB C 32.789 0.213 1 285 73 73 ARG N N 117.662 0.086 1 286 74 74 CYS H H 7.097 0.016 1 287 74 74 CYS CA C 56.098 0.007 1 288 74 74 CYS CB C 28.795 0.215 1 289 74 74 CYS N N 108.996 0.061 1 290 75 75 ALA H H 8.194 0.013 1 291 75 75 ALA CA C 49.324 0.003 1 292 75 75 ALA CB C 20.434 0.000 1 293 75 75 ALA N N 123.139 0.119 1 294 76 76 ILE H H 9.090 0.011 1 295 76 76 ILE CA C 59.494 0.006 1 296 76 76 ILE CB C 40.153 0.122 1 297 76 76 ILE N N 120.016 0.153 1 298 77 77 ILE H H 9.052 0.011 1 299 77 77 ILE CA C 59.743 0.041 1 300 77 77 ILE CB C 35.270 0.193 1 301 77 77 ILE N N 128.940 0.094 1 302 78 78 THR H H 8.212 0.016 1 303 78 78 THR CA C 60.156 0.000 1 304 78 78 THR CB C 65.511 0.269 1 305 78 78 THR N N 119.465 0.099 1 306 79 79 ARG H H 7.413 0.012 1 307 79 79 ARG CA C 54.507 0.000 1 308 79 79 ARG CB C 29.590 0.218 1 309 79 79 ARG N N 112.471 0.146 1 310 80 80 PRO CA C 63.565 0.006 1 311 80 80 PRO CB C 31.891 0.219 1 312 81 81 GLY H H 9.031 0.016 1 313 81 81 GLY CA C 46.445 0.042 1 314 81 81 GLY N N 111.277 0.061 1 315 82 82 ALA H H 7.860 0.012 1 316 82 82 ALA HA H 4.891 0.000 1 317 82 82 ALA CA C 50.919 0.000 1 318 82 82 ALA CB C 17.474 0.218 1 319 82 82 ALA N N 122.765 0.120 1 320 83 83 GLU H H 9.006 0.029 1 321 83 83 GLU CA C 60.542 1.004 1 322 83 83 GLU CB C 28.915 0.219 1 323 83 83 GLU N N 126.935 0.003 1 324 84 84 SER H H 8.594 0.004 1 325 84 84 SER CA C 61.143 1.101 1 326 84 84 SER CB C 62.052 0.995 1 327 84 84 SER N N 112.492 0.088 1 328 85 85 ARG H H 7.478 0.018 1 329 85 85 ARG CA C 56.244 0.157 1 330 85 85 ARG CB C 29.394 0.199 1 331 85 85 ARG N N 116.860 0.111 1 332 86 86 ARG H H 7.635 0.017 1 333 86 86 ARG CA C 60.610 0.000 1 334 86 86 ARG CB C 28.616 0.029 1 335 86 86 ARG N N 121.590 0.206 1 336 87 87 GLY H H 8.970 0.014 1 337 87 87 GLY CA C 45.837 0.082 1 338 87 87 GLY N N 104.130 0.082 1 339 88 88 GLU H H 7.506 0.015 1 340 88 88 GLU CA C 57.935 0.019 1 341 88 88 GLU CB C 30.447 0.219 1 342 88 88 GLU N N 119.069 0.078 1 343 89 89 THR H H 7.510 0.009 1 344 89 89 THR CA C 64.069 0.000 1 345 89 89 THR CB C 66.147 1.070 1 346 89 89 THR N N 107.214 0.063 1 347 90 90 GLU H H 6.838 0.019 1 348 90 90 GLU CA C 58.070 0.006 1 349 90 90 GLU CB C 29.417 0.218 1 350 90 90 GLU N N 120.581 0.111 1 351 91 91 ILE H H 6.661 0.016 1 352 91 91 ILE HA H 4.549 0.000 1 353 91 91 ILE CA C 62.145 0.000 1 354 91 91 ILE CB C 36.686 0.000 1 355 91 91 ILE N N 106.565 0.080 1 356 92 92 ILE H H 7.169 0.024 1 357 92 92 ILE HA H 4.647 0.000 1 358 92 92 ILE CA C 59.694 0.004 1 359 92 92 ILE CB C 41.175 0.203 1 360 92 92 ILE N N 121.539 0.151 1 361 93 93 GLU H H 7.185 0.010 1 362 93 93 GLU CA C 60.406 0.000 1 363 93 93 GLU CB C 28.304 0.000 1 364 93 93 GLU N N 123.689 0.129 1 365 94 94 GLU H H 8.940 0.012 1 366 94 94 GLU CA C 59.539 0.012 1 367 94 94 GLU CB C 28.692 0.030 1 368 94 94 GLU N N 118.165 0.098 1 369 95 95 THR H H 7.530 0.010 1 370 95 95 THR CA C 66.735 0.000 1 371 95 95 THR CB C 67.905 0.998 1 372 95 95 THR N N 116.284 0.131 1 373 96 96 VAL H H 7.645 0.017 1 374 96 96 VAL HA H 3.655 0.000 1 375 96 96 VAL CA C 67.795 1.146 1 376 96 96 VAL CB C 30.937 0.000 1 377 96 96 VAL N N 119.536 0.119 1 378 97 97 GLN H H 8.678 0.010 1 379 97 97 GLN CA C 58.173 0.000 1 380 97 97 GLN CB C 30.852 0.000 1 381 97 97 GLN N N 118.293 0.084 1 382 98 98 HIS H H 7.295 0.021 1 383 98 98 HIS CA C 59.093 0.964 1 384 98 98 HIS CB C 28.968 0.219 1 385 98 98 HIS N N 115.769 0.011 1 386 99 99 PHE H H 7.175 0.011 1 387 99 99 PHE CA C 60.123 0.005 1 388 99 99 PHE CB C 41.137 0.162 1 389 99 99 PHE N N 114.336 0.102 1 390 100 100 TYR H H 7.992 0.013 1 391 100 100 TYR CA C 56.062 0.000 1 392 100 100 TYR CB C 37.917 0.000 1 393 100 100 TYR N N 119.311 0.196 1 394 101 101 PRO CA C 64.024 0.012 1 395 101 101 PRO CB C 29.923 0.219 1 396 102 102 GLY H H 8.904 0.011 1 397 102 102 GLY CA C 45.520 0.000 1 398 102 102 GLY N N 113.266 0.107 1 399 103 103 LYS H H 8.245 0.009 1 400 103 103 LYS CA C 53.930 0.000 1 401 103 103 LYS CB C 32.822 0.000 1 402 103 103 LYS N N 121.401 0.152 1 403 104 104 VAL H H 7.785 0.014 1 404 104 104 VAL CA C 61.670 0.000 1 405 104 104 VAL CB C 31.915 0.219 1 406 104 104 VAL N N 119.376 0.104 1 407 105 105 GLU H H 8.910 0.011 1 408 105 105 GLU CA C 53.804 0.023 1 409 105 105 GLU CB C 31.268 0.203 1 410 105 105 GLU N N 129.161 0.142 1 411 106 106 ARG H H 8.972 0.010 1 412 106 106 ARG CA C 55.618 1.086 1 413 106 106 ARG CB C 31.919 0.066 1 414 106 106 ARG N N 116.334 0.144 1 415 107 107 ILE H H 7.563 0.024 1 416 107 107 ILE HA H 4.157 0.000 1 417 107 107 ILE CA C 57.214 0.991 1 418 107 107 ILE CB C 35.350 0.203 1 419 107 107 ILE N N 120.536 0.094 1 420 108 108 GLU H H 9.452 0.011 1 421 108 108 GLU CA C 53.723 0.017 1 422 108 108 GLU CB C 32.589 0.205 1 423 108 108 GLU N N 125.936 0.142 1 424 109 109 ALA H H 9.132 0.013 1 425 109 109 ALA CA C 51.728 0.000 1 426 109 109 ALA CB C 17.088 0.000 1 427 109 109 ALA N N 126.184 0.076 1 428 110 110 PRO CA C 63.523 0.000 1 429 110 110 PRO CB C 32.313 0.219 1 430 111 111 GLY H H 9.023 0.011 1 431 111 111 GLY CA C 45.083 0.000 1 432 111 111 GLY N N 113.601 0.063 1 433 112 112 THR H H 8.570 0.009 1 434 112 112 THR CA C 59.431 0.000 1 435 112 112 THR CB C 70.653 0.288 1 436 112 112 THR N N 114.736 0.249 1 437 113 113 VAL H H 8.316 0.026 1 438 113 113 VAL CA C 60.253 0.000 1 439 113 113 VAL CB C 38.137 0.000 1 440 113 113 VAL N N 119.241 0.062 1 441 114 114 GLU H H 8.477 0.015 1 442 114 114 GLU HA H 4.533 0.000 1 443 114 114 GLU CA C 54.076 0.008 1 444 114 114 GLU CB C 30.789 0.179 1 445 114 114 GLU N N 124.368 0.037 1 446 115 115 ALA H H 9.568 0.010 1 447 115 115 ALA HA H 4.321 0.000 1 448 115 115 ALA CA C 54.534 0.047 1 449 115 115 ALA CB C 16.103 0.000 1 450 115 115 ALA N N 125.513 0.191 1 451 116 116 GLY H H 8.400 0.013 1 452 116 116 GLY CA C 47.095 0.000 1 453 116 116 GLY N N 110.268 0.080 1 454 117 117 ASP H H 8.124 0.014 1 455 117 117 ASP CA C 55.994 1.101 1 456 117 117 ASP CB C 40.646 0.218 1 457 117 117 ASP N N 117.294 0.006 1 458 118 118 ILE H H 7.611 0.023 1 459 118 118 ILE CA C 60.321 0.041 1 460 118 118 ILE CB C 38.677 0.184 1 461 118 118 ILE N N 118.933 0.121 1 462 119 119 MET H H 9.204 0.011 1 463 119 119 MET CA C 54.189 1.101 1 464 119 119 MET CB C 37.336 0.218 1 465 119 119 MET N N 127.446 0.083 1 466 120 120 MET H H 9.327 0.014 1 467 120 120 MET CA C 54.900 0.032 1 468 120 120 MET CB C 34.017 0.187 1 469 120 120 MET N N 129.857 0.083 1 470 121 121 VAL H H 9.238 0.013 1 471 121 121 VAL HA H 3.993 0.000 1 472 121 121 VAL CA C 59.915 0.011 1 473 121 121 VAL CB C 31.622 0.210 1 474 121 121 VAL N N 132.191 0.076 1 475 122 122 GLY H H 9.390 0.015 1 476 122 122 GLY CA C 46.873 0.041 1 477 122 122 GLY N N 120.581 0.129 1 478 123 123 ASP H H 8.372 0.016 1 479 123 123 ASP HA H 4.880 0.000 1 480 123 123 ASP CA C 53.480 0.001 1 481 123 123 ASP CB C 41.428 0.216 1 482 123 123 ASP N N 127.007 0.062 1 483 124 124 HIS H H 7.843 0.023 1 484 124 124 HIS CA C 54.165 0.045 1 485 124 124 HIS CB C 32.286 0.219 1 486 125 125 PHE H H 7.795 0.015 1 487 125 125 PHE CA C 55.385 0.100 1 488 125 125 PHE CB C 39.123 0.103 1 489 125 125 PHE N N 124.882 0.046 1 490 126 126 TYR H H 8.807 0.006 1 491 126 126 TYR HA H 3.743 0.000 1 492 126 126 TYR CA C 57.862 0.000 1 493 126 126 TYR CB C 39.652 0.000 1 494 126 126 TYR N N 123.097 0.037 1 495 127 127 ILE H H 9.249 0.010 1 496 127 127 ILE HA H 4.835 0.000 1 497 127 127 ILE CA C 59.472 0.000 1 498 127 127 ILE CB C 39.701 0.206 1 499 127 127 ILE N N 123.233 0.145 1 500 128 128 GLY H H 10.315 0.011 1 501 128 128 GLY CA C 45.055 0.019 1 502 128 128 GLY N N 116.660 0.108 1 503 129 129 GLU H H 8.022 0.012 1 504 129 129 GLU CA C 55.196 0.009 1 505 129 129 GLU CB C 29.861 0.219 1 506 129 129 GLU N N 123.414 0.097 1 507 130 130 SER H H 9.191 0.011 1 508 130 130 SER CA C 56.397 0.000 1 509 130 130 SER CB C 68.368 0.985 1 510 130 130 SER N N 126.353 0.070 1 511 131 131 ALA H H 8.851 0.011 1 512 131 131 ALA CA C 53.449 0.000 1 513 131 131 ALA CB C 18.076 0.000 1 514 131 131 ALA N N 120.017 0.180 1 515 132 132 ARG H H 8.670 0.011 1 516 132 132 ARG CA C 54.751 0.040 1 517 132 132 ARG CB C 30.666 0.000 1 518 132 132 ARG N N 116.600 0.105 1 519 133 133 THR H H 7.748 0.024 1 520 133 133 THR CA C 61.383 0.040 1 521 133 133 THR CB C 69.659 0.286 1 522 133 133 THR N N 122.277 0.090 1 523 134 134 ASN H H 8.152 0.019 1 524 134 134 ASN CA C 49.694 0.025 1 525 134 134 ASN CB C 39.491 0.197 1 526 134 134 ASN N N 120.845 0.136 1 527 135 135 ALA H H 8.428 0.016 1 528 135 135 ALA CA C 54.984 0.000 1 529 135 135 ALA CB C 17.593 0.000 1 530 135 135 ALA N N 121.393 0.036 1 531 136 136 GLU H H 8.518 0.010 1 532 136 136 GLU CA C 58.110 1.101 1 533 136 136 GLU CB C 27.640 0.159 1 534 136 136 GLU N N 119.015 0.063 1 535 137 137 GLY H H 8.823 0.013 1 536 137 137 GLY CA C 46.520 0.051 1 537 137 137 GLY N N 110.204 0.089 1 538 138 138 ALA H H 8.633 0.014 1 539 138 138 ALA HA H 3.810 0.000 1 540 138 138 ALA CA C 55.233 0.017 1 541 138 138 ALA CB C 17.165 0.000 1 542 138 138 ALA N N 123.144 0.110 1 543 139 139 ARG H H 8.202 0.015 1 544 139 139 ARG CA C 59.275 0.000 1 545 139 139 ARG CB C 29.142 0.219 1 546 139 139 ARG N N 117.621 0.079 1 547 140 140 GLN H H 8.232 0.013 1 548 140 140 GLN CA C 59.566 1.015 1 549 140 140 GLN CB C 28.866 0.000 1 550 141 141 MET H H 8.244 0.018 1 551 141 141 MET CA C 56.480 0.000 1 552 141 141 MET CB C 29.474 0.000 1 553 141 141 MET N N 117.633 0.068 1 554 142 142 ILE H H 8.308 0.013 1 555 142 142 ILE CA C 67.152 1.188 1 556 142 142 ILE CB C 36.887 0.000 1 557 142 142 ILE N N 119.751 0.018 1 558 143 143 ALA H H 7.612 0.023 1 559 143 143 ALA CA C 54.299 0.000 1 560 143 143 ALA CB C 18.729 0.000 1 561 143 143 ALA N N 120.316 0.007 1 562 144 144 ILE H H 7.862 0.015 1 563 144 144 ILE CA C 65.352 0.199 1 564 144 144 ILE CB C 37.601 0.000 1 565 144 144 ILE N N 120.086 0.062 1 566 145 145 LEU H H 8.303 0.023 1 567 145 145 LEU CA C 58.525 0.830 1 568 145 145 LEU CB C 39.229 0.030 1 569 145 145 LEU N N 119.412 0.097 1 570 146 146 GLU H H 8.588 0.015 1 571 146 146 GLU CA C 58.770 0.070 1 572 146 146 GLU CB C 28.814 0.185 1 573 146 146 GLU N N 118.161 0.098 1 574 147 147 LYS H H 7.704 0.015 1 575 147 147 LYS HA H 4.043 0.000 1 576 147 147 LYS CA C 58.298 0.000 1 577 147 147 LYS CB C 31.099 0.219 1 578 147 147 LYS N N 122.516 0.118 1 579 148 148 HIS H H 7.293 0.012 1 580 148 148 HIS CA C 56.380 0.000 1 581 148 148 HIS CB C 31.383 0.000 1 582 148 148 HIS N N 115.637 0.082 1 583 149 149 GLY H H 7.876 0.016 1 584 149 149 GLY CA C 45.568 0.000 1 585 149 149 GLY N N 107.661 0.035 1 586 150 150 LEU H H 8.088 0.024 1 587 150 150 LEU CA C 52.509 0.175 1 588 150 150 LEU CB C 41.297 0.190 1 589 150 150 LEU N N 121.932 0.238 1 590 151 151 SER H H 8.444 0.011 1 591 151 151 SER CA C 57.100 0.004 1 592 151 151 SER CB C 66.542 0.271 1 593 151 151 SER N N 111.897 0.071 1 594 152 152 GLY H H 8.528 0.013 1 595 152 152 GLY CA C 45.199 0.065 1 596 152 152 GLY N N 104.591 0.199 1 597 153 153 SER H H 8.343 0.024 1 598 153 153 SER CA C 57.207 0.017 1 599 153 153 SER CB C 64.946 0.000 1 600 153 153 SER N N 113.290 0.018 1 601 154 154 VAL H H 8.496 0.009 1 602 154 154 VAL HA H 5.456 0.000 1 603 154 154 VAL CA C 60.986 0.000 1 604 154 154 VAL CB C 33.321 0.000 1 605 154 154 VAL N N 119.825 0.225 1 606 155 155 VAL H H 9.184 0.013 1 607 155 155 VAL HA H 4.364 0.000 1 608 155 155 VAL CA C 59.981 0.053 1 609 155 155 VAL CB C 34.676 0.218 1 610 155 155 VAL N N 128.821 0.063 1 611 156 156 ARG H H 8.781 0.009 1 612 156 156 ARG HA H 4.659 0.000 1 613 156 156 ARG CA C 56.411 0.000 1 614 156 156 ARG CB C 29.503 0.000 1 615 156 156 ARG N N 127.025 0.120 1 616 157 157 LEU H H 8.133 0.012 1 617 157 157 LEU CA C 53.928 0.014 1 618 157 157 LEU CB C 43.173 0.183 1 619 157 157 LEU N N 121.823 0.033 1 620 158 158 GLU H H 10.678 0.014 1 621 158 158 GLU CA C 57.049 0.000 1 622 158 158 GLU CB C 32.893 0.413 1 623 158 158 GLU N N 121.003 0.154 1 624 159 159 LYS H H 9.608 0.011 1 625 159 159 LYS HA H 4.557 0.000 1 626 159 159 LYS CA C 57.339 1.106 1 627 159 159 LYS CB C 33.443 0.187 1 628 159 159 LYS N N 118.853 0.135 1 629 160 160 VAL H H 7.062 0.016 1 630 160 160 VAL CA C 59.269 0.008 1 631 160 160 VAL CB C 34.919 0.219 1 632 160 160 VAL N N 110.828 0.225 1 633 161 161 LEU H H 8.109 0.012 1 634 161 161 LEU CA C 58.034 1.101 1 635 161 161 LEU CB C 41.909 0.000 1 636 161 161 LEU N N 120.224 0.088 1 637 162 162 HIS H H 7.115 0.014 1 638 162 162 HIS HA H 6.181 0.000 1 639 162 162 HIS CA C 51.557 0.000 1 640 162 162 HIS CB C 33.144 0.154 1 641 162 162 HIS N N 108.300 0.106 1 642 163 163 LEU H H 10.097 0.010 1 643 163 163 LEU CA C 59.030 0.005 1 644 163 163 LEU CB C 43.242 0.000 1 645 163 163 LEU N N 123.923 0.091 1 646 164 164 LYS H H 7.165 0.016 1 647 164 164 LYS CA C 58.338 0.019 1 648 164 164 LYS CB C 28.711 0.124 1 649 164 164 LYS N N 107.071 0.151 1 650 165 165 THR H H 7.969 0.008 1 651 165 165 THR CA C 66.247 0.000 1 652 165 165 THR CB C 68.721 0.000 1 653 165 165 THR N N 115.833 0.212 1 654 166 166 GLY H H 7.359 0.015 1 655 166 166 GLY CA C 45.696 1.092 1 656 166 166 GLY N N 104.910 0.134 1 657 167 167 LEU H H 6.424 0.019 1 658 167 167 LEU HA H 5.036 0.000 1 659 167 167 LEU CA C 53.101 0.018 1 660 167 167 LEU CB C 47.601 1.119 1 661 167 167 LEU N N 120.679 0.109 1 662 168 168 ALA H H 7.967 0.018 1 663 168 168 ALA CA C 52.340 0.040 1 664 168 168 ALA CB C 23.066 0.000 1 665 168 168 ALA N N 118.937 0.076 1 666 169 169 TYR H H 9.981 0.013 1 667 169 169 TYR CA C 57.833 1.090 1 668 169 169 TYR CB C 37.057 0.060 1 669 169 169 TYR N N 123.375 0.112 1 670 170 170 LEU H H 8.550 0.013 1 671 170 170 LEU HA H 4.415 0.000 1 672 170 170 LEU CA C 52.893 1.021 1 673 170 170 LEU CB C 39.788 0.136 1 674 170 170 LEU N N 129.417 0.122 1 675 171 171 GLU H H 4.289 0.016 1 676 171 171 GLU CA C 58.333 1.101 1 677 171 171 GLU CB C 27.074 0.181 1 678 171 171 GLU N N 104.637 0.104 1 679 172 172 HIS H H 8.564 0.010 1 680 172 172 HIS CA C 55.275 0.028 1 681 172 172 HIS CB C 25.924 0.188 1 682 172 172 HIS N N 111.664 0.263 1 683 173 173 ASN H H 8.097 0.012 1 684 173 173 ASN CA C 54.666 0.011 1 685 173 173 ASN CB C 40.875 0.218 1 686 173 173 ASN N N 108.818 0.112 1 687 174 174 ASN H H 7.660 0.015 1 688 174 174 ASN CA C 53.286 0.000 1 689 174 174 ASN CB C 39.986 0.219 1 690 174 174 ASN N N 119.337 0.000 1 691 175 175 LEU H H 8.746 0.016 1 692 175 175 LEU HA H 5.007 0.000 1 693 175 175 LEU CA C 52.425 0.037 1 694 175 175 LEU CB C 46.243 0.995 1 695 175 175 LEU N N 128.113 0.066 1 696 176 176 LEU H H 9.305 0.010 1 697 176 176 LEU CA C 53.909 0.016 1 698 176 176 LEU CB C 40.934 0.179 1 699 176 176 LEU N N 126.476 0.182 1 700 177 177 ALA H H 8.044 0.026 1 701 177 177 ALA CA C 50.784 0.199 1 702 177 177 ALA CB C 22.690 0.000 1 703 177 177 ALA N N 120.861 0.150 1 704 178 178 ALA H H 8.564 0.013 1 705 178 178 ALA CA C 48.864 0.018 1 706 178 178 ALA CB C 23.202 0.000 1 707 178 178 ALA N N 121.976 0.125 1 708 179 179 GLY H H 8.837 0.009 1 709 179 179 GLY CA C 47.018 0.051 1 710 179 179 GLY N N 108.458 0.116 1 711 180 180 GLU H H 9.102 0.011 1 712 180 180 GLU CA C 56.847 0.000 1 713 180 180 GLU CB C 29.396 0.000 1 714 180 180 GLU N N 124.735 0.149 1 715 181 181 PHE H H 7.349 0.015 1 716 181 181 PHE HA H 4.424 0.000 1 717 181 181 PHE CA C 60.326 0.954 1 718 181 181 PHE CB C 39.942 0.219 1 719 181 181 PHE N N 116.865 0.145 1 720 182 182 VAL H H 6.917 0.020 1 721 182 182 VAL HA H 4.934 0.000 1 722 182 182 VAL CA C 66.163 0.785 1 723 182 182 VAL CB C 35.012 0.000 1 724 182 182 VAL N N 114.334 0.072 1 725 183 183 SER H H 7.698 0.022 1 726 183 183 SER CA C 56.762 0.002 1 727 183 183 SER CB C 63.269 0.995 1 728 183 183 SER N N 109.094 0.224 1 729 184 184 LYS H H 7.210 0.013 1 730 184 184 LYS HA H 4.569 0.000 1 731 184 184 LYS CA C 54.647 0.000 1 732 184 184 LYS CB C 31.085 0.219 1 733 184 184 LYS N N 123.655 0.144 1 734 185 185 PRO CA C 64.933 0.011 1 735 185 185 PRO CB C 31.330 0.000 1 736 186 186 GLU H H 10.395 0.013 1 737 186 186 GLU CA C 58.988 0.033 1 738 186 186 GLU CB C 27.747 0.209 1 739 186 186 GLU N N 117.754 0.118 1 740 187 187 PHE H H 7.298 0.021 1 741 187 187 PHE CA C 55.533 0.000 1 742 187 187 PHE CB C 38.294 0.000 1 743 187 187 PHE N N 115.616 0.140 1 744 188 188 GLN H H 7.187 0.012 1 745 188 188 GLN CA C 58.548 1.101 1 746 188 188 GLN CB C 28.119 0.000 1 747 188 188 GLN N N 115.043 0.120 1 748 189 189 ASP H H 8.609 0.011 1 749 189 189 ASP CA C 54.458 0.000 1 750 189 189 ASP CB C 40.394 0.219 1 751 189 189 ASP N N 117.021 0.105 1 752 190 190 PHE H H 7.591 0.015 1 753 190 190 PHE CA C 58.290 0.011 1 754 190 190 PHE CB C 39.359 0.000 1 755 190 190 PHE N N 118.642 0.001 1 756 191 191 ASN H H 8.854 0.010 1 757 191 191 ASN CA C 52.801 0.003 1 758 191 191 ASN CB C 37.390 0.222 1 759 191 191 ASN N N 118.981 0.106 1 760 192 192 ILE H H 8.129 0.010 1 761 192 192 ILE CA C 61.569 0.080 1 762 192 192 ILE CB C 37.489 0.231 1 763 192 192 ILE N N 126.076 0.092 1 764 193 193 ILE H H 9.472 0.010 1 765 193 193 ILE CA C 59.370 0.024 1 766 193 193 ILE CB C 36.773 0.210 1 767 193 193 ILE N N 133.998 0.101 1 768 194 194 GLU H H 8.288 0.009 1 769 194 194 GLU HA H 4.491 0.000 1 770 194 194 GLU CA C 55.676 0.011 1 771 194 194 GLU CB C 29.170 0.207 1 772 194 194 GLU N N 126.013 0.150 1 773 195 195 ILE H H 8.500 0.011 1 774 195 195 ILE HA H 4.401 0.000 1 775 195 195 ILE CA C 54.966 0.000 1 776 195 195 ILE CB C 36.686 0.219 1 777 195 195 ILE N N 130.126 0.115 1 778 196 196 PRO CA C 62.064 0.019 1 779 196 196 PRO CB C 31.582 0.000 1 780 197 197 GLU H H 8.855 0.017 1 781 197 197 GLU CA C 59.877 0.049 1 782 197 197 GLU CB C 29.182 0.035 1 783 197 197 GLU N N 123.157 0.161 1 784 198 198 GLU H H 9.733 0.012 1 785 198 198 GLU CA C 58.383 0.001 1 786 198 198 GLU CB C 28.243 0.196 1 787 198 198 GLU N N 117.471 0.185 1 788 199 199 GLU H H 8.040 0.014 1 789 199 199 GLU CA C 54.594 0.009 1 790 199 199 GLU CB C 29.897 0.181 1 791 199 199 GLU N N 118.503 0.094 1 792 200 200 SER H H 7.252 0.013 1 793 200 200 SER CA C 62.857 0.012 1 794 200 200 SER CB C 62.731 0.995 1 795 200 200 SER N N 113.513 0.112 1 796 201 201 TYR H H 8.521 0.012 1 797 201 201 TYR CA C 59.648 0.005 1 798 201 201 TYR CB C 38.431 0.216 1 799 201 201 TYR N N 123.233 0.117 1 800 202 202 ALA H H 7.800 0.013 1 801 202 202 ALA CA C 51.920 0.020 1 802 202 202 ALA CB C 16.538 0.000 1 803 202 202 ALA N N 117.717 0.215 1 804 203 203 ALA H H 7.007 0.012 1 805 203 203 ALA HA H 3.799 0.000 1 806 203 203 ALA CA C 53.014 0.016 1 807 203 203 ALA CB C 18.061 0.219 1 808 203 203 ALA N N 115.503 0.134 1 809 204 204 ASN H H 6.512 0.014 1 810 204 204 ASN HA H 6.600 0.000 1 811 204 204 ASN CA C 52.530 0.013 1 812 204 204 ASN CB C 38.956 0.218 1 813 204 204 ASN N N 109.011 0.145 1 814 205 205 CYS H H 6.742 0.015 1 815 205 205 CYS HA H 4.636 0.000 1 816 205 205 CYS CA C 57.252 0.000 1 817 205 205 CYS CB C 33.387 0.000 1 818 205 205 CYS N N 118.012 0.257 1 819 206 206 ILE H H 8.210 0.010 1 820 206 206 ILE CA C 57.735 0.040 1 821 206 206 ILE CB C 40.483 0.219 1 822 206 206 ILE N N 107.446 0.167 1 823 207 207 TRP H H 8.670 0.011 1 824 207 207 TRP HE1 H 10.554 0.006 1 825 207 207 TRP CA C 56.532 0.036 1 826 207 207 TRP CB C 34.095 0.000 1 827 207 207 TRP N N 124.355 0.077 1 828 208 208 VAL H H 8.992 0.009 1 829 208 208 VAL CA C 62.416 1.101 1 830 208 208 VAL CB C 36.810 0.000 1 831 208 208 VAL N N 126.916 0.050 1 832 209 209 ASN H H 5.088 0.019 1 833 209 209 ASN CA C 54.568 0.090 1 834 209 209 ASN CB C 35.526 0.000 1 835 209 209 ASN N N 120.367 0.000 1 836 210 210 GLU H H 5.017 0.012 1 837 210 210 GLU CA C 58.824 0.003 1 838 210 210 GLU CB C 25.448 0.000 1 839 210 210 GLU N N 105.269 0.106 1 840 211 211 ARG H H 7.196 0.016 1 841 211 211 ARG HA H 5.184 0.000 1 842 211 211 ARG CA C 54.936 0.000 1 843 211 211 ARG CB C 31.580 0.219 1 844 211 211 ARG N N 120.302 0.120 1 845 212 212 VAL H H 8.593 0.018 1 846 212 212 VAL CA C 60.602 1.101 1 847 212 212 VAL CB C 39.855 0.000 1 848 212 212 VAL N N 120.302 0.124 1 849 213 213 ILE H H 8.751 0.019 1 850 213 213 ILE HA H 4.644 0.000 1 851 213 213 ILE CA C 59.572 0.008 1 852 213 213 ILE CB C 37.003 0.202 1 853 213 213 ILE N N 127.496 0.000 1 854 214 214 MET H H 9.011 0.010 1 855 214 214 MET CA C 51.084 0.139 1 856 214 214 MET CB C 36.779 0.224 1 857 214 214 MET N N 126.112 0.283 1 858 215 215 PRO CA C 60.740 0.000 1 859 215 215 PRO CB C 31.499 0.000 1 860 216 216 ALA H H 7.707 0.009 1 861 216 216 ALA CA C 51.476 0.035 1 862 216 216 ALA CB C 18.538 0.000 1 863 216 216 ALA N N 123.622 0.174 1 864 217 217 GLY H H 8.392 0.011 1 865 217 217 GLY CA C 44.476 0.046 1 866 217 217 GLY N N 108.766 0.086 1 867 218 218 TYR H H 9.294 0.014 1 868 218 218 TYR HA H 4.677 0.000 1 869 218 218 TYR CA C 56.315 0.000 1 870 218 218 TYR CB C 38.243 0.219 1 871 218 218 TYR N N 122.322 0.093 1 872 219 219 PRO CA C 64.419 0.018 1 873 219 219 PRO CB C 31.866 0.219 1 874 220 220 ARG H H 10.415 0.012 1 875 220 220 ARG HA H 4.224 0.001 1 876 220 220 ARG CA C 59.499 0.000 1 877 220 220 ARG CB C 28.888 0.218 1 878 220 220 ARG N N 123.962 0.075 1 879 221 221 THR H H 10.291 0.009 1 880 221 221 THR CA C 69.051 0.853 1 881 221 221 THR CB C 67.398 0.995 1 882 221 221 THR N N 123.460 0.151 1 883 222 222 ARG H H 8.374 0.012 1 884 222 222 ARG CA C 60.082 0.040 1 885 222 222 ARG CB C 29.040 0.000 1 886 222 222 ARG N N 121.497 0.128 1 887 223 223 GLU H H 7.676 0.010 1 888 223 223 GLU CA C 58.672 0.020 1 889 223 223 GLU CB C 28.861 0.000 1 890 223 223 GLU N N 116.185 0.153 1 891 224 224 LYS H H 7.519 0.015 1 892 224 224 LYS CA C 60.449 1.101 1 893 224 224 LYS CB C 31.817 0.000 1 894 224 224 LYS N N 117.844 0.128 1 895 225 225 ILE H H 8.002 0.023 1 896 225 225 ILE CA C 65.812 0.968 1 897 225 225 ILE CB C 38.071 0.219 1 898 225 225 ILE N N 117.870 0.063 1 899 226 226 ALA H H 8.846 0.012 1 900 226 226 ALA HA H 4.289 0.000 1 901 226 226 ALA CA C 54.704 0.000 1 902 226 226 ALA CB C 17.264 0.000 1 903 226 226 ALA N N 122.146 0.079 1 904 227 227 ARG H H 8.008 0.012 1 905 227 227 ARG CA C 57.907 0.001 1 906 227 227 ARG CB C 29.532 0.000 1 907 227 227 ARG N N 117.711 0.191 1 908 228 228 LEU H H 7.413 0.019 1 909 228 228 LEU HA H 4.323 0.000 1 910 228 228 LEU CA C 54.780 0.012 1 911 228 228 LEU CB C 41.664 0.147 1 912 228 228 LEU N N 117.838 0.115 1 913 229 229 GLY H H 7.795 0.012 1 914 229 229 GLY CA C 44.467 0.047 1 915 229 229 GLY N N 104.674 0.138 1 916 230 230 TYR H H 6.438 0.013 1 917 230 230 TYR HA H 4.581 0.000 1 918 230 230 TYR CA C 57.405 0.000 1 919 230 230 TYR CB C 39.399 0.000 1 920 230 230 TYR N N 116.336 0.097 1 921 231 231 ARG H H 7.787 0.029 1 922 231 231 ARG HA H 4.523 0.000 1 923 231 231 ARG CA C 55.630 0.040 1 924 231 231 ARG CB C 30.720 0.219 1 925 231 231 ARG N N 122.302 0.108 1 926 232 232 VAL H H 8.422 0.011 1 927 232 232 VAL HA H 4.631 0.000 1 928 232 232 VAL CA C 61.832 0.012 1 929 232 232 VAL CB C 32.317 0.150 1 930 232 232 VAL N N 126.941 0.081 1 931 233 233 ILE H H 9.250 0.015 1 932 233 233 ILE HA H 4.239 0.001 1 933 233 233 ILE CA C 60.461 0.018 1 934 233 233 ILE CB C 40.272 0.202 1 935 233 233 ILE N N 130.537 0.192 1 936 234 234 GLU H H 8.607 0.012 1 937 234 234 GLU HA H 5.116 0.000 1 938 234 234 GLU CA C 54.375 0.000 1 939 234 234 GLU CB C 32.031 0.000 1 940 234 234 GLU N N 125.021 0.157 1 941 235 235 VAL H H 8.895 0.010 1 942 235 235 VAL CA C 59.386 0.952 1 943 235 235 VAL CB C 33.939 0.128 1 944 235 235 VAL N N 119.475 0.097 1 945 236 236 ASP H H 9.044 0.009 1 946 236 236 ASP CA C 54.148 0.000 1 947 236 236 ASP CB C 39.851 0.000 1 948 236 236 ASP N N 127.079 0.106 1 949 237 237 THR H H 8.285 0.011 1 950 237 237 THR CA C 60.241 0.036 1 951 237 237 THR CB C 68.245 0.205 1 952 237 237 THR N N 114.932 0.095 1 953 238 238 SER H H 8.370 0.019 1 954 238 238 SER CA C 62.106 0.018 1 955 238 238 SER CB C 67.750 0.218 1 956 238 238 SER N N 119.526 0.087 1 957 239 239 GLU H H 9.589 0.011 1 958 239 239 GLU CA C 58.049 0.021 1 959 239 239 GLU CB C 28.108 0.201 1 960 239 239 GLU N N 121.730 0.125 1 961 240 240 TYR H H 7.089 0.020 1 962 240 240 TYR HA H 4.249 0.000 1 963 240 240 TYR CA C 60.385 0.036 1 964 240 240 TYR CB C 37.678 0.222 1 965 240 240 TYR N N 115.575 0.078 1 966 241 241 ARG H H 8.255 0.016 1 967 241 241 ARG HA H 4.464 0.000 1 968 241 241 ARG CA C 59.064 0.000 1 969 241 241 ARG CB C 29.063 0.203 1 970 241 241 ARG N N 124.206 0.064 1 971 242 242 LYS H H 6.852 0.019 1 972 242 242 LYS HA H 3.930 0.000 1 973 242 242 LYS CA C 59.566 0.923 1 974 242 242 LYS CB C 32.583 0.000 1 975 242 242 LYS N N 114.830 0.088 1 976 243 243 ILE H H 7.197 0.021 1 977 243 243 ILE CA C 60.355 1.004 1 978 243 243 ILE CB C 36.463 0.232 1 979 243 243 ILE N N 109.964 0.073 1 980 244 244 ASP H H 7.510 0.019 1 981 244 244 ASP HA H 4.429 0.000 1 982 244 244 ASP CA C 55.690 0.007 1 983 244 244 ASP CB C 38.882 0.000 1 984 244 244 ASP N N 112.915 0.126 1 985 245 245 GLY H H 8.288 0.017 1 986 245 245 GLY CA C 44.436 0.000 1 987 245 245 GLY N N 103.994 0.112 1 988 246 246 GLY CA C 43.594 0.056 1 989 247 247 VAL H H 8.374 0.019 1 990 247 247 VAL CA C 65.337 0.012 1 991 247 247 VAL CB C 31.998 0.152 1 992 247 247 VAL N N 113.268 0.017 1 993 248 248 SER H H 10.412 0.012 1 994 248 248 SER CA C 61.876 0.014 1 995 248 248 SER CB C 59.384 1.070 1 996 248 248 SER N N 122.684 0.065 1 997 249 249 CYS H H 7.145 0.014 1 998 249 249 CYS CA C 57.453 0.006 1 999 249 249 CYS CB C 30.150 0.219 1 1000 249 249 CYS N N 117.635 0.069 1 1001 250 250 MET H H 6.553 0.015 1 1002 250 250 MET CA C 55.720 0.027 1 1003 250 250 MET CB C 35.669 0.216 1 1004 250 250 MET N N 109.890 0.081 1 1005 251 251 SER H H 7.601 0.015 1 1006 251 251 SER CA C 58.406 0.007 1 1007 251 251 SER CB C 66.248 0.245 1 1008 251 251 SER N N 108.316 0.087 1 1009 252 252 LEU H H 8.640 0.013 1 1010 252 252 LEU CA C 53.764 0.016 1 1011 252 252 LEU CB C 43.719 0.178 1 1012 252 252 LEU N N 119.558 0.073 1 1013 253 253 ARG H H 9.385 0.010 1 1014 253 253 ARG HA H 4.777 0.000 1 1015 253 253 ARG CA C 54.085 0.023 1 1016 253 253 ARG CB C 30.509 0.219 1 1017 253 253 ARG N N 122.139 0.248 1 1018 254 254 PHE H H 8.286 0.014 1 1019 254 254 PHE HA H 4.664 0.000 1 1020 254 254 PHE CA C 59.269 0.000 1 1021 254 254 PHE CB C 37.461 0.000 1 1022 254 254 PHE N N 125.461 0.128 1 stop_ save_