data_19616 ####################### # 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 19616 _BMRB_flat_file_name bmr19616.str _Entry_type original _Submission_date 2013-11-15 _Accession_date 2013-11-15 _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 Driscoll Paul C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 238 "13C chemical shifts" 486 "15N chemical shifts" 237 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-23 update BMRB 'update entry citation' 2014-02-11 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19615 PaDDAH_TM stop_ save_ ############################# # Citation for this entry # ############################# save_Journal _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 'Dimethylarginine Dimethylaminohydrolase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Dimethylarginine Dimethylaminohydrolase' $Dimethylarginine_Dimethylaminohydrolase stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; MFKHIIARTPARSLVDGLTS SHLGKPDYAKALEQHNAYIE ALQTCDVDITLLPPDERFPD SVFVEDPVLCTSRCAIITRP GAESRRGETEIIEETVQHFY PGKVERIEAPGTVEAGDIMM VGDHFYIGESARTNAEGARQ MIAILEKHGLSGSVVRLEKV LHLKTGLAYLEHNNLLAAGE FVSKPEFQDFNIIEIPEEES YAANCIWVNERVIMPAGYPR TREKIARLGYRVIEVDTSEY RKIDGGVSSMSLRF ; save_ ######################## # Monomeric polymers # ######################## save_Dimethylarginine_Dimethylaminohydrolase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 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 RKIDGGVSSMSLRF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 PHE 3 3 LYS 4 4 HIS 5 5 ILE 6 6 ILE 7 7 ALA 8 8 ARG 9 9 THR 10 10 PRO 11 11 ALA 12 12 ARG 13 13 SER 14 14 LEU 15 15 VAL 16 16 ASP 17 17 GLY 18 18 LEU 19 19 THR 20 20 SER 21 21 SER 22 22 HIS 23 23 LEU 24 24 GLY 25 25 LYS 26 26 PRO 27 27 ASP 28 28 TYR 29 29 ALA 30 30 LYS 31 31 ALA 32 32 LEU 33 33 GLU 34 34 GLN 35 35 HIS 36 36 ASN 37 37 ALA 38 38 TYR 39 39 ILE 40 40 GLU 41 41 ALA 42 42 LEU 43 43 GLN 44 44 THR 45 45 CYS 46 46 ASP 47 47 VAL 48 48 ASP 49 49 ILE 50 50 THR 51 51 LEU 52 52 LEU 53 53 PRO 54 54 PRO 55 55 ASP 56 56 GLU 57 57 ARG 58 58 PHE 59 59 PRO 60 60 ASP 61 61 SER 62 62 VAL 63 63 PHE 64 64 VAL 65 65 GLU 66 66 ASP 67 67 PRO 68 68 VAL 69 69 LEU 70 70 CYS 71 71 THR 72 72 SER 73 73 ARG 74 74 CYS 75 75 ALA 76 76 ILE 77 77 ILE 78 78 THR 79 79 ARG 80 80 PRO 81 81 GLY 82 82 ALA 83 83 GLU 84 84 SER 85 85 ARG 86 86 ARG 87 87 GLY 88 88 GLU 89 89 THR 90 90 GLU 91 91 ILE 92 92 ILE 93 93 GLU 94 94 GLU 95 95 THR 96 96 VAL 97 97 GLN 98 98 HIS 99 99 PHE 100 100 TYR 101 101 PRO 102 102 GLY 103 103 LYS 104 104 VAL 105 105 GLU 106 106 ARG 107 107 ILE 108 108 GLU 109 109 ALA 110 110 PRO 111 111 GLY 112 112 THR 113 113 VAL 114 114 GLU 115 115 ALA 116 116 GLY 117 117 ASP 118 118 ILE 119 119 MET 120 120 MET 121 121 VAL 122 122 GLY 123 123 ASP 124 124 HIS 125 125 PHE 126 126 TYR 127 127 ILE 128 128 GLY 129 129 GLU 130 130 SER 131 131 ALA 132 132 ARG 133 133 THR 134 134 ASN 135 135 ALA 136 136 GLU 137 137 GLY 138 138 ALA 139 139 ARG 140 140 GLN 141 141 MET 142 142 ILE 143 143 ALA 144 144 ILE 145 145 LEU 146 146 GLU 147 147 LYS 148 148 HIS 149 149 GLY 150 150 LEU 151 151 SER 152 152 GLY 153 153 SER 154 154 VAL 155 155 VAL 156 156 ARG 157 157 LEU 158 158 GLU 159 159 LYS 160 160 VAL 161 161 LEU 162 162 HIS 163 163 LEU 164 164 LYS 165 165 THR 166 166 GLY 167 167 LEU 168 168 ALA 169 169 TYR 170 170 LEU 171 171 GLU 172 172 HIS 173 173 ASN 174 174 ASN 175 175 LEU 176 176 LEU 177 177 ALA 178 178 ALA 179 179 GLY 180 180 GLU 181 181 PHE 182 182 VAL 183 183 SER 184 184 LYS 185 185 PRO 186 186 GLU 187 187 PHE 188 188 GLN 189 189 ASP 190 190 PHE 191 191 ASN 192 192 ILE 193 193 ILE 194 194 GLU 195 195 ILE 196 196 PRO 197 197 GLU 198 198 GLU 199 199 GLU 200 200 SER 201 201 TYR 202 202 ALA 203 203 ALA 204 204 ASN 205 205 CYS 206 206 ILE 207 207 TRP 208 208 VAL 209 209 ASN 210 210 GLU 211 211 ARG 212 212 VAL 213 213 ILE 214 214 MET 215 215 PRO 216 216 ALA 217 217 GLY 218 218 TYR 219 219 PRO 220 220 ARG 221 221 THR 222 222 ARG 223 223 GLU 224 224 LYS 225 225 ILE 226 226 ALA 227 227 ARG 228 228 LEU 229 229 GLY 230 230 TYR 231 231 ARG 232 232 VAL 233 233 ILE 234 234 GLU 235 235 VAL 236 236 ASP 237 237 THR 238 238 SER 239 239 GLU 240 240 TYR 241 241 ARG 242 242 LYS 243 243 ILE 244 244 ASP 245 245 GLY 246 246 GLY 247 247 VAL 248 248 SER 249 249 SER 250 250 MET 251 251 SER 252 252 LEU 253 253 ARG 254 254 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 100.00 254 100.00 100.00 0.00e+00 BMRB 19742 Psuedomonas_aeruginosa_Dimethylarginine_Dimethylaminohydrolase_DDAH 100.00 254 99.61 99.61 0.00e+00 BMRB 19743 Psuedomonas_aeruginosa_Dimethylarginine_Dimethylaminohydrolase 100.00 254 99.61 99.61 0.00e+00 BMRB 19744 PaDDAH 100.00 254 99.61 99.61 0.00e+00 PDB 1H70 "Ddah From Pseudomonas Aeruginosa. C249s Mutant Complexed With Citrulline" 100.00 255 99.21 99.21 0.00e+00 PDB 3BPB "Crystal Structure Of The Dimethylarginine Dimethylaminohydrolase H162g Adduct With S-Methyl-L- Thiocitrulline" 100.00 254 98.43 98.43 0.00e+00 PDB 3RHY "Crystal Structure Of The Dimethylarginine Dimethylaminohydrolase Adduct With 4-Chloro-2-Hydroxymethylpyridine" 100.00 254 98.82 98.82 0.00e+00 DBJ BAK88928 "hypothetical protein NCGM2_2069 [Pseudomonas aeruginosa NCGM2.S1]" 100.00 254 98.82 98.82 0.00e+00 DBJ BAP20511 "hypothetical protein NCGM1900_1389 [Pseudomonas aeruginosa]" 100.00 254 98.82 98.82 0.00e+00 DBJ BAP52091 "hypothetical protein NCGM1984_4129 [Pseudomonas aeruginosa]" 100.00 254 98.82 98.82 0.00e+00 DBJ BAQ41197 "hypothetical protein PA257_4611 [Pseudomonas aeruginosa]" 100.00 254 98.43 98.43 0.00e+00 DBJ BAR69052 "N(G),N(G)-dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa]" 100.00 254 98.43 98.43 0.00e+00 EMBL CAW28868 "putative dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa LESB58]" 100.00 254 98.82 98.82 0.00e+00 EMBL CCQ86504 "NG,NG-dimethylarginine dimethylaminohydrolase 1 [Pseudomonas aeruginosa 18A]" 100.00 254 98.43 98.43 0.00e+00 EMBL CDH72250 "N(G), N(G)-dimethylargininedimethylaminohydrolase [Pseudomonas aeruginosa MH38]" 100.00 254 98.82 98.82 0.00e+00 EMBL CDH78521 "N(G), N(G)-dimethylargininedimethylaminohydrolase [Pseudomonas aeruginosa MH27]" 100.00 254 98.82 98.82 0.00e+00 EMBL CDI89341 "putative dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa PA38182]" 100.00 254 98.82 98.82 0.00e+00 GB AAG04584 "hypothetical protein PA1195 [Pseudomonas aeruginosa PAO1]" 100.00 254 98.82 98.82 0.00e+00 GB ABJ10379 "putative dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa UCBPP-PA14]" 100.00 254 98.82 98.82 0.00e+00 GB AEO76319 "putative dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa M18]" 100.00 254 98.43 98.43 0.00e+00 GB AFM66206 "N-Dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa DK2]" 100.00 254 98.82 98.82 0.00e+00 GB AGI82760 "N-Dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa B136-33]" 100.00 254 98.82 98.82 0.00e+00 REF NP_249886 "hypothetical protein PA1195 [Pseudomonas aeruginosa PAO1]" 100.00 254 98.82 98.82 0.00e+00 REF WP_003082466 "N(G),N(G)-dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa]" 100.00 254 98.43 98.82 0.00e+00 REF WP_003086612 "MULTISPECIES: N(G),N(G)-dimethylarginine dimethylaminohydrolase [Pseudomonas]" 100.00 254 98.82 98.82 0.00e+00 REF WP_003123128 "N(G),N(G)-dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa]" 100.00 254 98.43 98.82 0.00e+00 REF WP_003133711 "MULTISPECIES: N(G),N(G)-dimethylarginine dimethylaminohydrolase [Pseudomonas]" 100.00 254 98.43 98.82 0.00e+00 SP Q9I4E3 "RecName: Full=N(G),N(G)-dimethylarginine dimethylaminohydrolase; Short=DDAH; Short=Dimethylarginine dimethylaminohydrolase; Alt" 100.00 254 98.82 98.82 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 $Dimethylarginine_Dimethylaminohydrolase g-proteobacteria 287 Bacteria . Pseudomonas aeruginosa UCBPP-PA14 'Dimethylarginine Dimethylaminohydrolase' 'Pseudomonas aeruginosa Dimethylarginine Dimethylaminohydrolase enzyme' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Dimethylarginine_Dimethylaminohydrolase 'recombinant technology' . Pseudomonas aeruginosa 'Escherichia coli' 'Cys249Ser Arg98His Arg40Glu' pPROEX-HTa 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 $Dimethylarginine_Dimethylaminohydrolase 700 uM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_Ccpnmr_Analysis _Saveframe_category software _Name 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 Bruker _Model Avance _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_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20mM Sodium Phosphate, 100mM NaCl' 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_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name '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 HE H 7.628 0.001 1 2 1 1 MET CA C 55.959 0.030 1 3 1 1 MET CB C 35.799 0.062 1 4 1 1 MET N N 119.605 0.182 1 5 2 2 PHE H H 9.552 0.014 1 6 2 2 PHE CA C 55.487 0.013 1 7 2 2 PHE CB C 39.874 0.000 1 8 2 2 PHE N N 118.673 0.304 1 9 3 3 LYS H H 9.603 0.009 1 10 3 3 LYS CA C 56.536 0.000 1 11 3 3 LYS CB C 35.061 0.600 1 12 3 3 LYS N N 119.027 0.237 1 13 4 4 HIS H H 8.745 0.008 1 14 4 4 HIS CA C 54.404 0.004 1 15 4 4 HIS CB C 32.811 0.000 1 16 4 4 HIS N N 117.849 0.257 1 17 5 5 ILE H H 8.081 0.005 1 18 5 5 ILE CA C 56.227 0.000 1 19 5 5 ILE CB C 40.110 0.000 1 20 5 5 ILE N N 114.925 0.040 1 21 6 6 ILE H H 8.602 0.000 1 22 6 6 ILE CA C 60.032 0.000 1 23 6 6 ILE CB C 41.117 0.000 1 24 6 6 ILE N N 123.714 0.000 1 25 7 7 ALA H H 8.971 0.003 1 26 7 7 ALA CA C 50.789 0.036 1 27 7 7 ALA CB C 23.323 0.600 1 28 7 7 ALA N N 127.643 0.249 1 29 8 8 ARG H H 9.927 0.001 1 30 8 8 ARG CA C 55.723 0.072 1 31 8 8 ARG CB C 34.019 0.000 1 32 8 8 ARG N N 120.743 0.169 1 33 9 9 THR H H 7.938 0.005 1 34 9 9 THR CA C 61.915 0.000 1 35 9 9 THR CB C 71.516 0.000 1 36 9 9 THR N N 123.061 0.166 1 37 10 10 PRO CA C 62.013 0.000 1 38 10 10 PRO CB C 33.532 0.000 1 39 11 11 ALA H H 7.868 0.005 1 40 11 11 ALA CA C 50.425 0.056 1 41 11 11 ALA CB C 19.485 0.000 1 42 11 11 ALA N N 123.466 0.271 1 43 12 12 ARG H H 10.393 0.008 1 44 12 12 ARG CA C 59.820 0.000 1 45 12 12 ARG CB C 28.486 0.076 1 46 12 12 ARG N N 122.954 0.006 1 47 13 13 SER H H 8.634 0.005 1 48 13 13 SER CA C 58.927 0.014 1 49 13 13 SER CB C 62.776 0.128 1 50 13 13 SER N N 111.213 0.229 1 51 14 14 LEU H H 8.029 0.002 1 52 14 14 LEU CA C 58.507 0.000 1 53 14 14 LEU CB C 42.567 0.000 1 54 14 14 LEU N N 124.995 0.197 1 55 15 15 VAL H H 6.740 0.003 1 56 15 15 VAL CA C 64.071 0.030 1 57 15 15 VAL CB C 31.409 0.000 1 58 15 15 VAL N N 108.615 0.047 1 59 16 16 ASP H H 8.384 0.002 1 60 16 16 ASP CA C 54.047 0.090 1 61 16 16 ASP CB C 41.043 0.030 1 62 16 16 ASP N N 120.102 0.028 1 63 17 17 GLY H H 8.244 0.011 1 64 17 17 GLY CA C 45.456 0.004 1 65 17 17 GLY N N 108.455 0.239 1 66 18 18 LEU H H 10.242 0.006 1 67 18 18 LEU CA C 55.984 0.014 1 68 18 18 LEU CB C 42.625 0.142 1 69 18 18 LEU N N 126.034 0.053 1 70 19 19 THR H H 7.921 0.006 1 71 19 19 THR CA C 60.113 0.019 1 72 19 19 THR CB C 69.901 0.000 1 73 19 19 THR N N 109.205 0.205 1 74 20 20 SER H H 9.270 0.004 1 75 20 20 SER CA C 58.166 0.448 1 76 20 20 SER CB C 65.180 0.000 1 77 20 20 SER N N 121.951 0.248 1 78 21 21 SER H H 8.856 0.006 1 79 21 21 SER CA C 58.743 0.000 1 80 21 21 SER CB C 64.561 0.000 1 81 21 21 SER N N 119.911 0.207 1 82 22 22 HIS CA C 55.461 0.000 1 83 22 22 HIS CB C 29.189 0.000 1 84 23 23 LEU H H 8.321 0.007 1 85 23 23 LEU CA C 54.926 0.026 1 86 23 23 LEU CB C 44.415 0.000 1 87 23 23 LEU N N 120.313 0.256 1 88 24 24 GLY H H 8.170 0.001 1 89 24 24 GLY CA C 43.808 0.000 1 90 24 24 GLY N N 107.425 0.004 1 91 25 25 LYS H H 8.441 0.005 1 92 25 25 LYS CA C 53.947 0.000 1 93 25 25 LYS CB C 33.019 0.000 1 94 25 25 LYS N N 116.902 0.014 1 95 26 26 PRO CA C 63.268 0.000 1 96 26 26 PRO CB C 32.716 0.000 1 97 27 27 ASP H H 9.023 0.004 1 98 27 27 ASP CA C 52.491 0.000 1 99 27 27 ASP CB C 42.924 0.053 1 100 27 27 ASP N N 123.550 0.209 1 101 28 28 TYR H H 8.921 0.003 1 102 28 28 TYR CA C 62.258 0.043 1 103 28 28 TYR CB C 38.747 0.000 1 104 28 28 TYR N N 126.158 0.227 1 105 29 29 ALA H H 8.280 0.028 1 106 29 29 ALA CA C 55.071 0.559 1 107 29 29 ALA CB C 17.749 0.000 1 108 29 29 ALA N N 119.769 0.420 1 109 30 30 LYS H H 8.046 0.002 1 110 30 30 LYS CA C 58.424 0.000 1 111 30 30 LYS CB C 32.085 0.000 1 112 30 30 LYS N N 118.405 0.030 1 113 31 31 ALA H H 8.939 0.008 1 114 31 31 ALA CA C 54.788 0.067 1 115 31 31 ALA CB C 17.687 0.104 1 116 31 31 ALA N N 122.010 0.139 1 117 32 32 LEU H H 8.936 0.007 1 118 32 32 LEU CA C 58.361 0.096 1 119 32 32 LEU CB C 41.361 0.000 1 120 32 32 LEU N N 125.110 0.179 1 121 33 33 GLU H H 7.373 0.001 1 122 33 33 GLU CA C 59.713 0.036 1 123 33 33 GLU CB C 29.549 0.000 1 124 33 33 GLU N N 118.924 0.001 1 125 34 34 GLN H H 8.635 0.005 1 126 34 34 GLN CA C 59.119 0.065 1 127 34 34 GLN CB C 28.035 0.259 1 128 34 34 GLN N N 118.616 0.055 1 129 35 35 HIS H H 8.664 0.004 1 130 35 35 HIS CA C 63.077 0.000 1 131 35 35 HIS CB C 31.295 0.000 1 132 35 35 HIS N N 121.453 0.189 1 133 36 36 ASN H H 8.603 0.004 1 134 36 36 ASN CA C 56.469 0.000 1 135 36 36 ASN CB C 37.875 0.000 1 136 36 36 ASN N N 115.261 0.013 1 137 37 37 ALA H H 8.166 0.025 1 138 37 37 ALA CA C 55.118 0.000 1 139 37 37 ALA CB C 18.128 0.000 1 140 37 37 ALA N N 121.292 0.002 1 141 38 38 TYR H H 8.112 0.013 1 142 38 38 TYR CA C 60.773 0.000 1 143 38 38 TYR CB C 40.704 0.000 1 144 38 38 TYR N N 121.605 0.077 1 145 39 39 ILE H H 8.318 0.015 1 146 39 39 ILE CA C 62.205 0.000 1 147 39 39 ILE CB C 37.816 0.000 1 148 39 39 ILE N N 118.185 0.223 1 149 40 40 GLU H H 8.269 0.004 1 150 40 40 GLU CA C 59.603 0.002 1 151 40 40 GLU CB C 30.483 0.000 1 152 40 40 GLU N N 117.886 0.080 1 153 41 41 ALA H H 7.778 0.001 1 154 41 41 ALA CA C 54.419 0.310 1 155 41 41 ALA CB C 18.234 0.000 1 156 41 41 ALA N N 119.416 0.042 1 157 42 42 LEU H H 7.901 0.022 1 158 42 42 LEU CA C 58.354 0.055 1 159 42 42 LEU CB C 41.818 0.000 1 160 42 42 LEU N N 119.678 0.473 1 161 43 43 GLN H H 8.283 0.003 1 162 43 43 GLN CA C 58.149 0.046 1 163 43 43 GLN CB C 28.532 0.000 1 164 43 43 GLN N N 115.456 0.107 1 165 44 44 THR H H 7.436 0.005 1 166 44 44 THR CA C 62.761 0.000 1 167 44 44 THR CB C 69.688 0.000 1 168 44 44 THR N N 107.608 0.073 1 169 45 45 CYS H H 7.620 0.002 1 170 45 45 CYS CA C 59.992 0.060 1 171 45 45 CYS CB C 27.322 0.000 1 172 45 45 CYS N N 116.591 0.000 1 173 46 46 ASP H H 8.109 0.005 1 174 46 46 ASP CA C 55.688 0.317 1 175 46 46 ASP CB C 38.618 0.000 1 176 46 46 ASP N N 114.587 0.020 1 177 47 47 VAL H H 6.607 0.016 1 178 47 47 VAL CA C 58.275 0.023 1 179 47 47 VAL CB C 35.771 0.000 1 180 47 47 VAL N N 104.309 0.302 1 181 48 48 ASP H H 7.899 0.003 1 182 48 48 ASP CA C 52.299 0.018 1 183 48 48 ASP CB C 42.388 0.000 1 184 48 48 ASP N N 118.034 0.228 1 185 49 49 ILE H H 8.562 0.002 1 186 49 49 ILE CA C 59.744 0.038 1 187 49 49 ILE CB C 39.259 0.182 1 188 49 49 ILE N N 119.520 0.101 1 189 50 50 THR H H 8.802 0.006 1 190 50 50 THR CA C 63.315 0.071 1 191 50 50 THR CB C 69.821 0.000 1 192 50 50 THR N N 126.274 0.348 1 193 51 51 LEU H H 8.870 0.006 1 194 51 51 LEU CA C 53.036 0.000 1 195 51 51 LEU CB C 43.572 0.000 1 196 51 51 LEU N N 128.568 0.011 1 197 52 52 LEU H H 9.469 0.005 1 198 52 52 LEU CA C 52.583 0.000 1 199 52 52 LEU CB C 41.282 0.000 1 200 52 52 LEU N N 129.047 0.019 1 201 54 54 PRO CA C 62.027 0.000 1 202 54 54 PRO CB C 32.612 0.000 1 203 55 55 ASP H H 8.167 0.002 1 204 55 55 ASP CA C 53.339 0.010 1 205 55 55 ASP CB C 43.705 0.000 1 206 55 55 ASP N N 118.348 0.208 1 207 56 56 GLU H H 8.683 0.001 1 208 56 56 GLU CA C 57.523 0.034 1 209 56 56 GLU CB C 31.010 0.600 1 210 56 56 GLU N N 120.841 0.270 1 211 57 57 ARG H H 8.304 0.003 1 212 57 57 ARG CA C 57.538 0.000 1 213 57 57 ARG CB C 30.443 0.000 1 214 57 57 ARG N N 115.422 0.190 1 215 58 58 PHE H H 7.536 0.019 1 216 58 58 PHE CA C 55.264 0.000 1 217 58 58 PHE CB C 41.753 0.000 1 218 58 58 PHE N N 112.634 0.039 1 219 59 59 PRO CA C 59.910 0.000 1 220 59 59 PRO CB C 29.667 0.000 1 221 60 60 ASP H H 8.630 0.004 1 222 60 60 ASP CA C 55.400 0.000 1 223 60 60 ASP CB C 43.702 0.600 1 224 60 60 ASP N N 110.957 0.184 1 225 61 61 SER H H 8.402 0.005 1 226 61 61 SER CA C 61.218 0.000 1 227 61 61 SER CB C 63.080 0.000 1 228 61 61 SER N N 112.111 0.053 1 229 62 62 VAL H H 7.039 0.000 1 230 62 62 VAL CA C 62.610 0.000 1 231 62 62 VAL CB C 31.433 0.000 1 232 62 62 VAL N N 119.910 0.063 1 233 63 63 PHE H H 8.322 0.002 1 234 63 63 PHE CA C 55.497 0.000 1 235 63 63 PHE CB C 34.329 0.600 1 236 63 63 PHE N N 124.026 0.217 1 237 64 64 VAL H H 7.472 0.002 1 238 64 64 VAL CA C 62.709 0.022 1 239 64 64 VAL CB C 34.951 0.000 1 240 64 64 VAL N N 113.481 0.000 1 241 65 65 GLU H H 7.587 0.029 1 242 65 65 GLU CA C 58.653 0.000 1 243 65 65 GLU CB C 31.722 0.600 1 244 65 65 GLU N N 115.201 0.100 1 245 66 66 ASP H H 6.908 0.008 1 246 66 66 ASP CA C 59.780 0.000 1 247 66 66 ASP CB C 40.311 0.000 1 248 66 66 ASP N N 107.314 0.265 1 249 67 67 PRO CA C 65.188 0.000 1 250 67 67 PRO CB C 33.371 0.000 1 251 68 68 VAL H H 6.897 0.002 1 252 68 68 VAL CA C 59.990 0.062 1 253 68 68 VAL CB C 36.190 0.000 1 254 68 68 VAL N N 113.206 0.230 1 255 69 69 LEU H H 8.654 0.010 1 256 69 69 LEU CA C 53.107 0.023 1 257 69 69 LEU CB C 45.631 0.100 1 258 69 69 LEU N N 121.447 0.188 1 259 70 70 CYS H H 10.186 0.010 1 260 70 70 CYS CA C 59.447 0.111 1 261 70 70 CYS CB C 28.237 0.000 1 262 70 70 CYS N N 125.841 0.401 1 263 71 71 THR H H 8.188 0.010 1 264 71 71 THR CA C 60.112 0.076 1 265 71 71 THR CB C 72.635 0.000 1 266 71 71 THR N N 114.755 0.018 1 267 72 72 SER H H 10.111 0.002 1 268 72 72 SER CA C 60.379 0.022 1 269 72 72 SER CB C 63.000 0.000 1 270 72 72 SER N N 115.501 0.249 1 271 73 73 ARG H H 7.980 0.001 1 272 73 73 ARG CA C 55.809 0.052 1 273 73 73 ARG CB C 33.745 0.000 1 274 73 73 ARG N N 116.598 0.027 1 275 74 74 CYS H H 7.157 0.008 1 276 74 74 CYS CA C 56.555 0.044 1 277 74 74 CYS CB C 28.569 0.000 1 278 74 74 CYS N N 108.008 0.247 1 279 75 75 ALA H H 8.248 0.016 1 280 75 75 ALA CA C 49.726 0.000 1 281 75 75 ALA CB C 21.329 0.000 1 282 75 75 ALA N N 122.019 0.067 1 283 76 76 ILE H H 9.118 0.000 1 284 76 76 ILE CA C 59.991 0.000 1 285 76 76 ILE CB C 40.932 0.000 1 286 76 76 ILE N N 118.903 0.000 1 287 77 77 ILE H H 9.083 0.006 1 288 77 77 ILE CA C 59.564 0.050 1 289 77 77 ILE CB C 35.940 0.000 1 290 77 77 ILE N N 127.302 0.575 1 291 78 78 THR H H 8.254 0.004 1 292 78 78 THR CA C 60.494 0.024 1 293 78 78 THR CB C 65.184 0.195 1 294 78 78 THR N N 118.256 0.009 1 295 79 79 ARG H H 7.383 0.004 1 296 79 79 ARG CA C 55.225 0.000 1 297 79 79 ARG CB C 30.103 0.000 1 298 79 79 ARG N N 111.198 0.195 1 299 80 80 PRO CA C 64.312 0.000 1 300 80 80 PRO CB C 32.700 0.000 1 301 81 81 GLY H H 9.082 0.005 1 302 81 81 GLY CA C 46.344 0.088 1 303 81 81 GLY N N 111.290 0.183 1 304 82 82 ALA H H 7.385 0.001 1 305 82 82 ALA CA C 51.512 0.000 1 306 82 82 ALA CB C 18.478 0.000 1 307 82 82 ALA N N 121.291 0.165 1 308 83 83 GLU H H 9.220 0.013 1 309 83 83 GLU CA C 61.497 0.000 1 310 83 83 GLU CB C 29.602 0.000 1 311 83 83 GLU N N 127.260 0.406 1 312 84 84 SER H H 8.686 0.034 1 313 84 84 SER CA C 60.750 0.045 1 314 84 84 SER CB C 63.047 0.000 1 315 84 84 SER N N 111.038 0.025 1 316 85 85 ARG H H 7.668 0.002 1 317 85 85 ARG CA C 56.267 0.000 1 318 85 85 ARG CB C 30.368 0.000 1 319 85 85 ARG N N 115.781 0.096 1 320 86 86 ARG H H 7.517 0.005 1 321 86 86 ARG CA C 61.233 0.000 1 322 86 86 ARG CB C 29.132 0.600 1 323 86 86 ARG N N 121.028 0.208 1 324 87 87 GLY H H 9.134 0.005 1 325 87 87 GLY CA C 46.310 0.000 1 326 87 87 GLY N N 102.425 0.019 1 327 88 88 GLU H H 7.555 0.006 1 328 88 88 GLU CA C 58.422 0.021 1 329 88 88 GLU CB C 31.058 0.000 1 330 88 88 GLU N N 117.735 0.207 1 331 89 89 THR H H 7.458 0.003 1 332 89 89 THR CA C 64.379 0.000 1 333 89 89 THR CB C 66.800 0.000 1 334 89 89 THR N N 105.679 0.232 1 335 90 90 GLU H H 6.924 0.000 1 336 90 90 GLU CA C 58.129 0.468 1 337 90 90 GLU CB C 31.724 0.000 1 338 90 90 GLU N N 119.963 0.000 1 339 91 91 ILE H H 6.590 0.016 1 340 91 91 ILE CA C 62.495 0.000 1 341 91 91 ILE CB C 35.796 0.000 1 342 91 91 ILE N N 103.972 0.036 1 343 92 92 ILE H H 7.279 0.005 1 344 92 92 ILE CA C 60.669 0.000 1 345 92 92 ILE CB C 42.768 0.000 1 346 92 92 ILE N N 121.254 0.009 1 347 93 93 GLU H H 7.219 0.003 1 348 93 93 GLU CA C 61.006 0.000 1 349 93 93 GLU CB C 29.332 0.000 1 350 93 93 GLU N N 122.941 0.042 1 351 94 94 GLU H H 9.126 0.002 1 352 94 94 GLU CA C 60.194 0.063 1 353 94 94 GLU CB C 29.269 0.000 1 354 94 94 GLU N N 117.502 0.011 1 355 95 95 THR H H 7.527 0.004 1 356 95 95 THR CA C 67.296 0.000 1 357 95 95 THR CB C 68.518 0.000 1 358 95 95 THR N N 115.342 0.236 1 359 96 96 VAL H H 7.623 0.002 1 360 96 96 VAL CA C 67.651 0.022 1 361 96 96 VAL CB C 31.571 0.000 1 362 96 96 VAL N N 119.106 0.044 1 363 97 97 GLN H H 8.669 0.002 1 364 97 97 GLN CA C 58.471 0.000 1 365 97 97 GLN CB C 29.445 0.000 1 366 97 97 GLN N N 117.368 0.000 1 367 98 98 HIS H H 7.353 0.019 1 368 98 98 HIS CA C 59.280 0.000 1 369 98 98 HIS CB C 31.194 0.000 1 370 98 98 HIS N N 114.552 0.031 1 371 99 99 PHE H H 7.259 0.003 1 372 99 99 PHE CA C 60.557 0.000 1 373 99 99 PHE CB C 41.813 0.000 1 374 99 99 PHE N N 113.509 0.011 1 375 100 100 TYR H H 8.045 0.004 1 376 100 100 TYR CA C 56.502 0.000 1 377 100 100 TYR CB C 38.304 0.000 1 378 100 100 TYR N N 118.308 0.160 1 379 101 101 PRO CA C 64.327 0.000 1 380 101 101 PRO CB C 31.076 0.000 1 381 102 102 GLY H H 8.970 0.016 1 382 102 102 GLY CA C 46.121 0.000 1 383 102 102 GLY N N 112.495 0.128 1 384 103 103 LYS H H 8.310 0.004 1 385 103 103 LYS CA C 54.347 0.006 1 386 103 103 LYS CB C 33.304 0.600 1 387 103 103 LYS N N 120.287 0.230 1 388 104 104 VAL H H 7.827 0.019 1 389 104 104 VAL CA C 62.226 0.094 1 390 104 104 VAL CB C 33.886 0.000 1 391 104 104 VAL N N 118.307 0.092 1 392 105 105 GLU H H 8.969 0.007 1 393 105 105 GLU CA C 60.130 0.000 1 394 105 105 GLU CB C 32.416 0.000 1 395 105 105 GLU N N 128.247 0.201 1 396 106 106 ARG H H 9.021 0.001 1 397 106 106 ARG CA C 56.722 0.000 1 398 106 106 ARG CB C 33.035 0.000 1 399 106 106 ARG N N 115.568 0.075 1 400 107 107 ILE H H 7.576 0.005 1 401 107 107 ILE CA C 57.049 0.025 1 402 107 107 ILE CB C 35.876 0.000 1 403 107 107 ILE N N 119.488 0.002 1 404 108 108 GLU H H 9.504 0.004 1 405 108 108 GLU CA C 54.290 0.116 1 406 108 108 GLU CB C 33.252 0.118 1 407 108 108 GLU N N 124.974 0.211 1 408 109 109 ALA H H 9.198 0.004 1 409 109 109 ALA CA C 52.283 0.000 1 410 109 109 ALA CB C 16.885 0.000 1 411 109 109 ALA N N 125.313 0.202 1 412 110 110 PRO CA C 64.562 0.000 1 413 110 110 PRO CB C 33.360 0.000 1 414 111 111 GLY H H 9.092 0.002 1 415 111 111 GLY CA C 45.690 0.000 1 416 111 111 GLY N N 112.767 0.005 1 417 112 112 THR H H 8.653 0.001 1 418 112 112 THR CA C 61.171 0.000 1 419 112 112 THR CB C 70.252 0.000 1 420 112 112 THR N N 113.592 0.000 1 421 113 113 VAL H H 8.404 0.004 1 422 113 113 VAL CA C 60.860 0.053 1 423 113 113 VAL CB C 37.577 0.000 1 424 113 113 VAL N N 117.790 0.165 1 425 114 114 GLU H H 8.562 0.011 1 426 114 114 GLU CA C 54.687 0.001 1 427 114 114 GLU CB C 31.933 0.000 1 428 114 114 GLU N N 123.797 0.074 1 429 115 115 ALA H H 9.528 0.018 1 430 115 115 ALA CA C 55.201 0.179 1 431 115 115 ALA CB C 17.803 0.000 1 432 115 115 ALA N N 124.707 0.244 1 433 116 116 GLY H H 8.673 0.005 1 434 116 116 GLY CA C 47.636 0.055 1 435 116 116 GLY N N 109.602 0.214 1 436 117 117 ASP H H 8.307 0.003 1 437 117 117 ASP CA C 55.904 0.082 1 438 117 117 ASP CB C 40.861 0.000 1 439 117 117 ASP N N 116.032 0.216 1 440 118 118 ILE H H 7.741 0.011 1 441 118 118 ILE CA C 60.787 0.040 1 442 118 118 ILE CB C 39.837 0.000 1 443 118 118 ILE N N 118.089 0.157 1 444 119 119 MET H H 9.226 0.001 1 445 119 119 MET CA C 53.853 0.000 1 446 119 119 MET CB C 38.268 0.000 1 447 119 119 MET N N 126.500 0.200 1 448 120 120 MET H H 9.381 0.000 1 449 120 120 MET CA C 55.491 0.008 1 450 120 120 MET CB C 34.514 0.000 1 451 120 120 MET N N 129.075 0.007 1 452 121 121 VAL H H 9.272 0.013 1 453 121 121 VAL CA C 60.528 0.062 1 454 121 121 VAL CB C 32.283 0.000 1 455 121 121 VAL N N 131.062 0.216 1 456 122 122 GLY H H 9.447 0.001 1 457 122 122 GLY CA C 47.630 0.000 1 458 122 122 GLY N N 119.604 0.011 1 459 123 123 ASP H H 8.400 0.003 1 460 123 123 ASP CA C 54.009 0.000 1 461 123 123 ASP CB C 41.489 0.000 1 462 123 123 ASP N N 125.911 0.000 1 463 124 124 HIS H H 7.923 0.002 1 464 124 124 HIS CA C 54.505 0.041 1 465 124 124 HIS CB C 33.754 0.000 1 466 124 124 HIS N N 118.108 0.012 1 467 125 125 PHE H H 7.873 0.003 1 468 125 125 PHE CA C 55.870 0.012 1 469 125 125 PHE CB C 39.728 0.019 1 470 125 125 PHE N N 124.027 0.052 1 471 126 126 TYR H H 8.870 0.001 1 472 126 126 TYR CA C 58.319 0.012 1 473 126 126 TYR CB C 39.670 0.000 1 474 126 126 TYR N N 122.057 0.196 1 475 127 127 ILE H H 9.314 0.007 1 476 127 127 ILE CA C 59.921 0.026 1 477 127 127 ILE CB C 40.374 0.000 1 478 127 127 ILE N N 122.249 0.003 1 479 128 128 GLY H H 10.491 0.003 1 480 128 128 GLY CA C 45.580 0.000 1 481 128 128 GLY N N 116.245 0.014 1 482 129 129 GLU H H 8.072 0.000 1 483 129 129 GLU CA C 55.516 0.000 1 484 129 129 GLU CB C 30.672 0.000 1 485 129 129 GLU N N 122.230 0.000 1 486 130 130 SER H H 9.102 0.013 1 487 130 130 SER CA C 56.466 0.312 1 488 130 130 SER CB C 67.661 0.490 1 489 130 130 SER N N 124.610 0.365 1 490 131 131 ALA H H 8.749 0.002 1 491 131 131 ALA CA C 53.714 0.000 1 492 131 131 ALA CB C 18.626 0.000 1 493 131 131 ALA N N 119.140 0.006 1 494 132 132 ARG H H 8.658 0.002 1 495 132 132 ARG CA C 55.126 0.000 1 496 132 132 ARG CB C 31.999 0.000 1 497 132 132 ARG N N 115.280 0.017 1 498 133 133 THR H H 7.794 0.003 1 499 133 133 THR CA C 61.648 0.000 1 500 133 133 THR CB C 69.504 0.000 1 501 133 133 THR N N 120.795 0.004 1 502 134 134 ASN H H 8.178 0.018 1 503 134 134 ASN CA C 54.241 0.000 1 504 134 134 ASN CB C 39.748 0.000 1 505 134 134 ASN N N 119.894 0.047 1 506 135 135 ALA H H 8.484 0.001 1 507 135 135 ALA CA C 55.499 0.000 1 508 135 135 ALA CB C 18.577 0.000 1 509 135 135 ALA N N 120.563 0.010 1 510 136 136 GLU H H 8.581 0.003 1 511 136 136 GLU CA C 57.787 0.000 1 512 136 136 GLU CB C 28.278 0.000 1 513 136 136 GLU N N 118.117 0.052 1 514 137 137 GLY H H 8.888 0.000 1 515 137 137 GLY CA C 47.280 0.000 1 516 137 137 GLY N N 109.413 0.000 1 517 138 138 ALA H H 8.694 0.007 1 518 138 138 ALA CA C 55.871 0.058 1 519 138 138 ALA CB C 17.873 0.000 1 520 138 138 ALA N N 121.522 0.002 1 521 139 139 ARG H H 8.263 0.002 1 522 139 139 ARG CA C 59.935 0.064 1 523 139 139 ARG CB C 29.440 0.000 1 524 139 139 ARG N N 116.569 0.007 1 525 140 140 GLN H H 8.269 0.006 1 526 140 140 GLN CA C 59.372 0.060 1 527 140 140 GLN CB C 29.942 0.000 1 528 140 140 GLN N N 118.043 0.106 1 529 141 141 MET H H 8.303 0.022 1 530 141 141 MET CA C 56.879 0.011 1 531 141 141 MET CB C 34.973 0.000 1 532 141 141 MET N N 116.778 0.006 1 533 142 142 ILE H H 8.393 0.001 1 534 142 142 ILE CA C 66.542 0.026 1 535 142 142 ILE CB C 40.181 0.000 1 536 142 142 ILE N N 118.694 0.021 1 537 143 143 ALA H H 7.674 0.011 1 538 143 143 ALA CA C 55.294 0.059 1 539 143 143 ALA CB C 17.731 0.000 1 540 143 143 ALA N N 119.293 0.289 1 541 144 144 ILE H H 7.936 0.002 1 542 144 144 ILE CA C 65.777 0.005 1 543 144 144 ILE CB C 38.406 0.000 1 544 144 144 ILE N N 118.916 0.187 1 545 145 145 LEU H H 8.397 0.003 1 546 145 145 LEU CA C 58.666 0.000 1 547 145 145 LEU CB C 38.272 0.000 1 548 145 145 LEU N N 118.613 0.164 1 549 146 146 GLU H H 8.688 0.001 1 550 146 146 GLU CA C 59.084 0.097 1 551 146 146 GLU CB C 27.655 0.000 1 552 146 146 GLU N N 117.249 0.015 1 553 147 147 LYS H H 7.754 0.012 1 554 147 147 LYS CA C 59.560 0.000 1 555 147 147 LYS CB C 32.865 0.600 1 556 147 147 LYS N N 121.421 0.152 1 557 148 148 HIS H H 7.369 0.001 1 558 148 148 HIS CA C 56.897 0.000 1 559 148 148 HIS CB C 31.170 0.000 1 560 148 148 HIS N N 114.559 0.223 1 561 149 149 GLY H H 7.949 0.004 1 562 149 149 GLY CA C 46.468 0.000 1 563 149 149 GLY N N 106.680 0.011 1 564 150 150 LEU H H 8.160 0.000 1 565 150 150 LEU CA C 53.056 0.000 1 566 150 150 LEU CB C 37.917 0.000 1 567 150 150 LEU N N 120.998 0.161 1 568 151 151 SER H H 8.454 0.007 1 569 151 151 SER CA C 57.476 0.000 1 570 151 151 SER CB C 66.432 0.000 1 571 151 151 SER N N 110.862 0.028 1 572 152 152 GLY H H 8.580 0.038 1 573 152 152 GLY CA C 45.600 0.000 1 574 152 152 GLY N N 103.770 0.169 1 575 153 153 SER H H 8.373 0.002 1 576 153 153 SER CA C 57.523 0.080 1 577 153 153 SER CB C 64.984 0.000 1 578 153 153 SER N N 112.221 0.009 1 579 154 154 VAL H H 8.551 0.002 1 580 154 154 VAL CA C 61.614 0.079 1 581 154 154 VAL CB C 33.957 0.000 1 582 154 154 VAL N N 118.989 0.010 1 583 155 155 VAL H H 9.242 0.005 1 584 155 155 VAL CA C 60.508 0.003 1 585 155 155 VAL CB C 35.044 0.040 1 586 155 155 VAL N N 127.868 0.204 1 587 156 156 ARG H H 8.800 0.004 1 588 156 156 ARG CA C 57.005 0.015 1 589 156 156 ARG CB C 30.675 0.000 1 590 156 156 ARG N N 126.002 0.220 1 591 157 157 LEU H H 8.142 0.009 1 592 157 157 LEU CA C 54.464 0.097 1 593 157 157 LEU CB C 45.216 0.000 1 594 157 157 LEU N N 120.002 0.288 1 595 158 158 GLU H H 10.668 0.005 1 596 158 158 GLU CA C 57.379 0.009 1 597 158 158 GLU CB C 33.883 0.000 1 598 158 158 GLU N N 118.609 0.091 1 599 159 159 LYS H H 9.606 0.005 1 600 159 159 LYS CA C 57.389 0.000 1 601 159 159 LYS CB C 33.926 0.000 1 602 159 159 LYS N N 117.134 0.249 1 603 160 160 VAL H H 6.943 0.006 1 604 160 160 VAL CA C 59.289 0.036 1 605 160 160 VAL CB C 35.731 0.000 1 606 160 160 VAL N N 108.387 0.027 1 607 161 161 LEU H H 8.028 0.002 1 608 161 161 LEU CA C 57.917 0.000 1 609 161 161 LEU CB C 42.230 0.082 1 610 161 161 LEU N N 119.162 0.010 1 611 162 162 HIS H H 7.133 0.006 1 612 162 162 HIS CA C 52.241 0.074 1 613 162 162 HIS CB C 33.436 0.082 1 614 162 162 HIS N N 103.986 0.253 1 615 163 163 LEU H H 10.042 0.004 1 616 163 163 LEU CA C 59.521 0.095 1 617 163 163 LEU CB C 44.808 0.038 1 618 163 163 LEU N N 122.396 0.202 1 619 164 164 LYS H H 7.367 0.002 1 620 164 164 LYS CA C 59.358 0.062 1 621 164 164 LYS CB C 33.240 0.000 1 622 164 164 LYS N N 106.417 0.182 1 623 165 165 THR H H 8.078 0.006 1 624 165 165 THR CA C 67.325 0.000 1 625 165 165 THR CB C 69.020 0.000 1 626 165 165 THR N N 114.627 0.194 1 627 166 166 GLY H H 7.457 0.006 1 628 166 166 GLY CA C 45.700 0.000 1 629 166 166 GLY N N 103.880 0.029 1 630 167 167 LEU H H 6.526 0.010 1 631 167 167 LEU CA C 53.572 0.031 1 632 167 167 LEU CB C 49.803 0.000 1 633 167 167 LEU N N 119.933 0.004 1 634 168 168 ALA H H 8.003 0.002 1 635 168 168 ALA CA C 52.696 0.107 1 636 168 168 ALA CB C 23.948 0.000 1 637 168 168 ALA N N 117.768 0.120 1 638 169 169 TYR H H 10.041 0.008 1 639 169 169 TYR CA C 57.437 0.008 1 640 169 169 TYR CB C 37.590 0.086 1 641 169 169 TYR N N 122.108 0.330 1 642 170 170 LEU H H 8.619 0.003 1 643 170 170 LEU CA C 52.768 0.000 1 644 170 170 LEU CB C 40.806 0.000 1 645 170 170 LEU N N 128.419 0.204 1 646 171 171 GLU CA C 58.040 0.000 1 647 171 171 GLU CB C 29.403 0.000 1 648 172 172 HIS H H 8.675 0.001 1 649 172 172 HIS CA C 55.737 0.000 1 650 172 172 HIS CB C 27.008 0.517 1 651 172 172 HIS N N 110.612 0.017 1 652 173 173 ASN H H 8.142 0.014 1 653 173 173 ASN CA C 54.696 0.400 1 654 173 173 ASN CB C 39.981 0.000 1 655 173 173 ASN N N 107.492 0.365 1 656 174 174 ASN H H 7.724 0.001 1 657 174 174 ASN CA C 53.662 0.006 1 658 174 174 ASN CB C 39.461 0.000 1 659 174 174 ASN N N 118.426 0.015 1 660 175 175 LEU H H 8.800 0.005 1 661 175 175 LEU CA C 52.904 0.081 1 662 175 175 LEU CB C 47.855 0.172 1 663 175 175 LEU N N 127.256 0.203 1 664 176 176 LEU H H 9.383 0.007 1 665 176 176 LEU CA C 54.337 0.029 1 666 176 176 LEU CB C 42.032 0.000 1 667 176 176 LEU N N 125.500 0.197 1 668 177 177 ALA H H 8.096 0.007 1 669 177 177 ALA CA C 51.081 0.000 1 670 177 177 ALA CB C 23.557 0.000 1 671 177 177 ALA N N 119.825 0.004 1 672 178 178 ALA H H 8.616 0.004 1 673 178 178 ALA CA C 49.315 0.000 1 674 178 178 ALA CB C 23.808 0.000 1 675 178 178 ALA N N 120.930 0.195 1 676 179 179 GLY H H 8.864 0.011 1 677 179 179 GLY CA C 47.576 0.000 1 678 179 179 GLY N N 107.365 0.234 1 679 180 180 GLU H H 9.145 0.003 1 680 180 180 GLU CA C 57.360 0.000 1 681 180 180 GLU CB C 30.001 0.000 1 682 180 180 GLU N N 124.090 0.104 1 683 181 181 PHE H H 7.361 0.001 1 684 181 181 PHE CA C 60.183 0.078 1 685 181 181 PHE CB C 40.385 0.000 1 686 181 181 PHE N N 115.857 0.003 1 687 182 182 VAL H H 6.924 0.002 1 688 182 182 VAL CA C 66.238 0.000 1 689 182 182 VAL CB C 32.393 0.000 1 690 182 182 VAL N N 113.321 0.002 1 691 183 183 SER H H 7.736 0.005 1 692 183 183 SER CA C 57.165 0.000 1 693 183 183 SER CB C 63.737 0.000 1 694 183 183 SER N N 108.180 0.026 1 695 184 184 LYS H H 7.282 0.003 1 696 184 184 LYS CA C 55.366 0.000 1 697 184 184 LYS CB C 31.690 0.000 1 698 184 184 LYS N N 122.568 0.014 1 699 185 185 PRO CA C 65.521 0.000 1 700 185 185 PRO CB C 32.331 0.000 1 701 186 186 GLU H H 10.453 0.006 1 702 186 186 GLU CA C 59.783 0.000 1 703 186 186 GLU CB C 28.286 0.000 1 704 186 186 GLU N N 116.907 0.216 1 705 187 187 PHE H H 7.291 0.007 1 706 187 187 PHE CA C 55.900 0.000 1 707 187 187 PHE CB C 38.830 0.000 1 708 187 187 PHE N N 114.449 0.000 1 709 188 188 GLN H H 7.260 0.014 1 710 188 188 GLN CA C 57.746 0.582 1 711 188 188 GLN CB C 28.745 0.000 1 712 188 188 GLN N N 114.021 0.208 1 713 189 189 ASP H H 8.659 0.005 1 714 189 189 ASP CA C 54.994 0.063 1 715 189 189 ASP CB C 40.620 0.000 1 716 189 189 ASP N N 116.039 0.231 1 717 190 190 PHE H H 7.631 0.021 1 718 190 190 PHE CA C 58.612 0.000 1 719 190 190 PHE CB C 40.189 0.000 1 720 190 190 PHE N N 117.583 0.140 1 721 191 191 ASN H H 8.903 0.001 1 722 191 191 ASN CA C 53.119 0.005 1 723 191 191 ASN CB C 37.316 0.000 1 724 191 191 ASN N N 118.092 0.003 1 725 192 192 ILE H H 8.152 0.004 1 726 192 192 ILE CA C 61.950 0.000 1 727 192 192 ILE CB C 38.081 0.000 1 728 192 192 ILE N N 125.473 0.028 1 729 193 193 ILE H H 9.554 0.000 1 730 193 193 ILE CA C 59.970 0.000 1 731 193 193 ILE CB C 37.326 0.000 1 732 193 193 ILE N N 133.078 0.000 1 733 194 194 GLU H H 8.327 0.015 1 734 194 194 GLU CA C 56.457 0.000 1 735 194 194 GLU CB C 29.880 0.000 1 736 194 194 GLU N N 125.358 0.136 1 737 195 195 ILE H H 8.574 0.003 1 738 195 195 ILE CA C 55.453 0.000 1 739 195 195 ILE CB C 37.243 0.000 1 740 195 195 ILE N N 129.262 0.208 1 741 196 196 PRO CA C 60.087 0.392 1 742 196 196 PRO CB C 30.190 0.000 1 743 197 197 GLU H H 8.908 0.004 1 744 197 197 GLU CA C 60.471 0.000 1 745 197 197 GLU CB C 30.147 0.000 1 746 197 197 GLU N N 122.216 0.199 1 747 198 198 GLU H H 9.795 0.009 1 748 198 198 GLU CA C 58.881 0.000 1 749 198 198 GLU CB C 28.747 0.000 1 750 198 198 GLU N N 116.255 0.384 1 751 199 199 GLU H H 8.097 0.001 1 752 199 199 GLU CA C 54.785 0.000 1 753 199 199 GLU CB C 30.677 0.000 1 754 199 199 GLU N N 117.379 0.079 1 755 200 200 SER H H 7.276 0.031 1 756 200 200 SER CA C 63.258 0.000 1 757 200 200 SER CB C 62.266 0.000 1 758 200 200 SER N N 112.233 0.223 1 759 201 201 TYR H H 8.542 0.005 1 760 201 201 TYR CA C 60.006 0.000 1 761 201 201 TYR CB C 38.822 0.000 1 762 201 201 TYR N N 122.523 0.200 1 763 202 202 ALA H H 7.833 0.035 1 764 202 202 ALA CA C 52.018 0.444 1 765 202 202 ALA CB C 16.938 0.423 1 766 202 202 ALA N N 115.882 0.312 1 767 203 203 ALA H H 7.039 0.009 1 768 203 203 ALA CA C 42.855 0.000 1 769 203 203 ALA CB C 27.189 0.009 1 770 203 203 ALA N N 114.593 0.163 1 771 204 204 ASN H H 6.688 0.001 1 772 204 204 ASN CA C 53.596 0.000 1 773 204 204 ASN CB C 39.155 0.000 1 774 204 204 ASN N N 108.555 0.061 1 775 205 205 CYS H H 6.757 0.004 1 776 205 205 CYS CA C 57.856 0.000 1 777 205 205 CYS CB C 33.289 0.000 1 778 205 205 CYS N N 117.729 0.028 1 779 206 206 ILE H H 8.292 0.008 1 780 206 206 ILE CA C 58.411 0.000 1 781 206 206 ILE CB C 41.070 0.000 1 782 206 206 ILE N N 106.531 0.113 1 783 207 207 TRP H H 8.673 0.009 1 784 207 207 TRP HE1 H 10.648 0.000 1 785 207 207 TRP CA C 56.857 0.008 1 786 207 207 TRP CB C 31.491 0.000 1 787 207 207 TRP N N 122.921 0.228 1 788 208 208 VAL H H 9.045 0.019 1 789 208 208 VAL CA C 62.246 0.000 1 790 208 208 VAL CB C 34.409 0.000 1 791 208 208 VAL N N 125.732 0.196 1 792 210 210 GLU CA C 59.280 0.000 1 793 210 210 GLU CB C 26.848 0.000 1 794 211 211 ARG H H 7.247 0.003 1 795 211 211 ARG CA C 55.586 0.000 1 796 211 211 ARG CB C 32.424 0.000 1 797 211 211 ARG N N 119.246 0.004 1 798 212 212 VAL H H 8.695 0.004 1 799 212 212 VAL CA C 60.587 0.000 1 800 212 212 VAL CB C 34.522 0.000 1 801 212 212 VAL N N 119.455 0.010 1 802 213 213 ILE H H 8.817 0.009 1 803 213 213 ILE CA C 59.866 0.004 1 804 213 213 ILE CB C 37.771 0.096 1 805 213 213 ILE N N 126.917 0.071 1 806 214 214 MET H H 9.123 0.003 1 807 214 214 MET CA C 51.832 0.000 1 808 214 214 MET CB C 37.378 0.000 1 809 214 214 MET N N 125.323 0.175 1 810 215 215 PRO CA C 61.183 0.000 1 811 215 215 PRO CB C 32.582 0.000 1 812 216 216 ALA H H 7.751 0.007 1 813 216 216 ALA CA C 51.964 0.000 1 814 216 216 ALA CB C 19.446 0.000 1 815 216 216 ALA N N 122.719 0.021 1 816 217 217 GLY H H 8.463 0.000 1 817 217 217 GLY CA C 44.605 0.418 1 818 217 217 GLY N N 107.928 0.000 1 819 218 218 TYR H H 9.286 0.010 1 820 218 218 TYR CA C 56.851 0.000 1 821 218 218 TYR CB C 38.630 0.000 1 822 218 218 TYR N N 121.073 0.271 1 823 219 219 PRO CA C 64.344 0.551 1 824 219 219 PRO CB C 32.733 0.000 1 825 220 220 ARG H H 10.493 0.005 1 826 220 220 ARG CA C 60.072 0.052 1 827 220 220 ARG CB C 29.622 0.015 1 828 220 220 ARG N N 122.737 0.281 1 829 221 221 THR H H 10.362 0.002 1 830 221 221 THR CA C 69.034 0.000 1 831 221 221 THR CB C 66.763 0.000 1 832 221 221 THR N N 122.445 0.210 1 833 222 222 ARG H H 8.412 0.003 1 834 222 222 ARG CA C 60.592 0.000 1 835 222 222 ARG CB C 30.340 0.000 1 836 222 222 ARG N N 120.891 0.139 1 837 223 223 GLU H H 7.716 0.025 1 838 223 223 GLU CA C 59.259 0.000 1 839 223 223 GLU CB C 29.559 0.000 1 840 223 223 GLU N N 115.236 0.141 1 841 224 224 LYS H H 7.573 0.011 1 842 224 224 LYS CA C 60.004 0.000 1 843 224 224 LYS CB C 33.015 0.000 1 844 224 224 LYS N N 116.878 0.012 1 845 225 225 ILE H H 8.072 0.007 1 846 225 225 ILE CA C 65.881 0.007 1 847 225 225 ILE CB C 38.792 0.000 1 848 225 225 ILE N N 117.109 0.088 1 849 226 226 ALA H H 8.929 0.005 1 850 226 226 ALA CA C 55.335 0.079 1 851 226 226 ALA CB C 16.965 0.000 1 852 226 226 ALA N N 121.265 0.207 1 853 227 227 ARG H H 8.065 0.003 1 854 227 227 ARG CA C 58.478 0.044 1 855 227 227 ARG CB C 30.056 0.000 1 856 227 227 ARG N N 116.611 0.012 1 857 228 228 LEU H H 7.487 0.019 1 858 228 228 LEU CA C 55.296 0.000 1 859 228 228 LEU CB C 42.826 0.000 1 860 228 228 LEU N N 116.747 0.179 1 861 229 229 GLY H H 7.838 0.020 1 862 229 229 GLY CA C 45.129 0.000 1 863 229 229 GLY N N 103.554 0.151 1 864 230 230 TYR H H 6.507 0.022 1 865 230 230 TYR CA C 57.827 0.000 1 866 230 230 TYR CB C 39.973 0.000 1 867 230 230 TYR N N 115.254 0.066 1 868 231 231 ARG H H 7.881 0.002 1 869 231 231 ARG CA C 56.200 0.000 1 870 231 231 ARG CB C 30.608 0.000 1 871 231 231 ARG N N 121.448 0.027 1 872 232 232 VAL H H 8.446 0.021 1 873 232 232 VAL CA C 62.112 0.000 1 874 232 232 VAL CB C 33.346 0.000 1 875 232 232 VAL N N 125.893 0.131 1 876 233 233 ILE H H 9.308 0.001 1 877 233 233 ILE CA C 60.943 0.072 1 878 233 233 ILE CB C 40.931 0.128 1 879 233 233 ILE N N 129.431 0.024 1 880 234 234 GLU H H 8.656 0.003 1 881 234 234 GLU CA C 54.990 0.037 1 882 234 234 GLU CB C 32.960 0.000 1 883 234 234 GLU N N 123.996 0.266 1 884 235 235 VAL H H 8.944 0.003 1 885 235 235 VAL CA C 59.497 0.000 1 886 235 235 VAL CB C 34.639 0.097 1 887 235 235 VAL N N 118.291 0.024 1 888 236 236 ASP H H 9.065 0.004 1 889 236 236 ASP CA C 54.518 0.018 1 890 236 236 ASP CB C 40.331 0.000 1 891 236 236 ASP N N 126.096 0.222 1 892 237 237 THR H H 8.274 0.004 1 893 237 237 THR CA C 60.876 0.010 1 894 237 237 THR CB C 67.678 0.000 1 895 237 237 THR N N 113.854 0.020 1 896 238 238 SER H H 8.403 0.006 1 897 238 238 SER CA C 62.459 0.066 1 898 238 238 SER CB C 61.857 0.000 1 899 238 238 SER N N 118.249 0.024 1 900 239 239 GLU H H 9.525 0.003 1 901 239 239 GLU CA C 58.555 0.026 1 902 239 239 GLU CB C 29.003 0.000 1 903 239 239 GLU N N 120.144 0.107 1 904 240 240 TYR H H 7.177 0.004 1 905 240 240 TYR CA C 61.270 0.000 1 906 240 240 TYR CB C 37.927 0.000 1 907 240 240 TYR N N 114.929 0.104 1 908 241 241 ARG H H 8.260 0.006 1 909 241 241 ARG CA C 59.533 0.000 1 910 241 241 ARG CB C 29.731 0.000 1 911 241 241 ARG N N 123.305 0.004 1 912 242 242 LYS H H 6.888 0.001 1 913 242 242 LYS CA C 59.608 0.026 1 914 242 242 LYS CB C 33.243 0.125 1 915 242 242 LYS N N 113.719 0.032 1 916 243 243 ILE H H 7.471 0.004 1 917 243 243 ILE CA C 59.817 0.017 1 918 243 243 ILE CB C 37.152 0.142 1 919 243 243 ILE N N 109.127 0.204 1 920 244 244 ASP H H 7.475 0.007 1 921 244 244 ASP CA C 56.104 0.027 1 922 244 244 ASP CB C 39.040 0.000 1 923 244 244 ASP N N 112.054 0.268 1 924 245 245 GLY H H 8.190 0.006 1 925 245 245 GLY CA C 43.491 0.000 1 926 245 245 GLY N N 100.795 0.148 1 927 246 246 GLY H H 9.010 0.000 1 928 246 246 GLY CA C 44.509 0.000 1 929 246 246 GLY N N 107.840 0.000 1 930 247 247 VAL H H 8.246 0.011 1 931 247 247 VAL CA C 65.369 0.007 1 932 247 247 VAL CB C 31.996 0.000 1 933 247 247 VAL N N 112.500 0.216 1 934 248 248 SER H H 10.479 0.011 1 935 248 248 SER CA C 62.117 0.000 1 936 248 248 SER CB C 59.448 0.000 1 937 248 248 SER N N 122.458 0.033 1 938 249 249 SER H H 7.076 0.003 1 939 249 249 SER CA C 57.958 0.062 1 940 249 249 SER CB C 63.759 0.000 1 941 249 249 SER N N 112.001 0.001 1 942 250 250 MET H H 6.502 0.003 1 943 250 250 MET CA C 56.080 0.000 1 944 250 250 MET CB C 36.643 0.000 1 945 250 250 MET N N 109.547 0.178 1 946 251 251 SER H H 7.694 0.006 1 947 251 251 SER CA C 58.554 0.000 1 948 251 251 SER CB C 66.227 0.000 1 949 251 251 SER N N 107.284 0.000 1 950 252 252 LEU H H 8.629 0.000 1 951 252 252 LEU CA C 54.193 0.050 1 952 252 252 LEU CB C 44.810 0.000 1 953 252 252 LEU N N 118.708 0.041 1 954 253 253 ARG H H 9.444 0.010 1 955 253 253 ARG CA C 54.413 0.000 1 956 253 253 ARG CB C 30.956 0.000 1 957 253 253 ARG N N 121.290 0.206 1 958 254 254 PHE H H 8.390 0.004 1 959 254 254 PHE CA C 59.278 0.000 1 960 254 254 PHE CB C 38.266 0.000 1 961 254 254 PHE N N 124.703 0.012 1 stop_ save_