data_18758 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Refined solution structure and dynamics of First Catalytic Cysteine Half-domain from mouse E1 enzyme ; _BMRB_accession_number 18758 _BMRB_flat_file_name bmr18758.str _Entry_type original _Submission_date 2012-10-03 _Accession_date 2012-10-03 _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 Jaremko Mariusz . . 2 Jaremko Lukasz . . 3 Nowakowski Michal . . 4 Szczepanowski Roman H. . 5 Filipek Renata . . 6 Wojciechowski Marek . . 7 Bochtler Matthias . . 8 Ejchart Andrzej . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 641 "13C chemical shifts" 469 "15N chemical shifts" 110 "T1 relaxation values" 100 "T2 relaxation values" 99 "order parameters" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 update BMRB 'update entry citation' 2013-09-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structural studies of the first catalytic half-domain of ubiquitin activating enzyme.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24211821 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaremko Mariusz . . 2 Jaremko ukasz . . 3 Nowakowski Micha . . 4 Wojciechowski Marek . . 5 Szczepanowski Roman H. . 6 Panecka Renata . . 7 Zhukov Igor . . 8 Bochtler Matthias . . 9 Ejchart Andrzej . . stop_ _Journal_abbreviation 'J. Struct. Biol.' _Journal_name_full 'Journal of structural biology' _Journal_volume 185 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 69 _Page_last 78 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'First Catalytic Cysteine Half-domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'First Catalytic Cysteine Half-domain' $FCCH 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_FCCH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 12195.902 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; EFGEEMVLTDSNGEQPLSAM VSMVTKDNPGVVTCLDEARH GFETGDFVSFSEVQGMIQLN GCQPMEIKVLGPYTFSICDT SNFSDYIRGGIVSQVKVPKK ISFKSLPASLVE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 201 GLU 2 202 PHE 3 203 GLY 4 204 GLU 5 205 GLU 6 206 MET 7 207 VAL 8 208 LEU 9 209 THR 10 210 ASP 11 211 SER 12 212 ASN 13 213 GLY 14 214 GLU 15 215 GLN 16 216 PRO 17 217 LEU 18 218 SER 19 219 ALA 20 220 MET 21 221 VAL 22 222 SER 23 223 MET 24 224 VAL 25 225 THR 26 226 LYS 27 227 ASP 28 228 ASN 29 229 PRO 30 230 GLY 31 231 VAL 32 232 VAL 33 233 THR 34 234 CYS 35 235 LEU 36 236 ASP 37 237 GLU 38 238 ALA 39 239 ARG 40 240 HIS 41 241 GLY 42 242 PHE 43 243 GLU 44 244 THR 45 245 GLY 46 246 ASP 47 247 PHE 48 248 VAL 49 249 SER 50 250 PHE 51 251 SER 52 252 GLU 53 253 VAL 54 254 GLN 55 255 GLY 56 256 MET 57 257 ILE 58 258 GLN 59 259 LEU 60 260 ASN 61 261 GLY 62 262 CYS 63 263 GLN 64 264 PRO 65 265 MET 66 266 GLU 67 267 ILE 68 268 LYS 69 269 VAL 70 270 LEU 71 271 GLY 72 272 PRO 73 273 TYR 74 274 THR 75 275 PHE 76 276 SER 77 277 ILE 78 278 CYS 79 279 ASP 80 280 THR 81 281 SER 82 282 ASN 83 283 PHE 84 284 SER 85 285 ASP 86 286 TYR 87 287 ILE 88 288 ARG 89 289 GLY 90 290 GLY 91 291 ILE 92 292 VAL 93 293 SER 94 294 GLN 95 295 VAL 96 296 LYS 97 297 VAL 98 298 PRO 99 299 LYS 100 300 LYS 101 301 ILE 102 302 SER 103 303 PHE 104 304 LYS 105 305 SER 106 306 LEU 107 307 PRO 108 308 ALA 109 309 SER 110 310 LEU 111 311 VAL 112 312 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 PDB 2LZJ "Refined Solution Structure And Dynamics Of First Catalytic Cysteine Half-domain From Mouse E1 Enzyme" 100.00 112 100.00 100.00 4.46e-75 PDB 2V31 "Structure Of First Catalytic Cysteine Half-domain Of Mouse Ubiquitin-activating Enzyme" 100.00 112 100.00 100.00 4.46e-75 DBJ BAA01433 "ubiquitin activating enzyme E1 [Mus musculus]" 100.00 1058 99.11 100.00 3.88e-68 DBJ BAC40121 "unnamed protein product [Mus musculus]" 100.00 1058 99.11 100.00 3.88e-68 DBJ BAC40405 "unnamed protein product [Mus musculus]" 100.00 1058 99.11 100.00 3.88e-68 DBJ BAE25369 "unnamed protein product [Mus musculus]" 100.00 1058 99.11 100.00 3.88e-68 DBJ BAE42599 "unnamed protein product [Mus musculus]" 100.00 1058 99.11 100.00 3.88e-68 GB AAH58630 "Uba1 protein [Mus musculus]" 100.00 1058 99.11 100.00 3.88e-68 GB AAI38201 "Ubiquitin-like modifier activating enzyme 1 [Mus musculus]" 100.00 1058 99.11 100.00 3.88e-68 GB AAI45985 "Ubiquitin-like modifier activating enzyme 1 [Mus musculus]" 100.00 1058 99.11 100.00 3.88e-68 GB EDL00743 "ubiquitin-activating enzyme E1, Chr X [Mus musculus]" 100.00 1058 99.11 100.00 3.88e-68 REF NP_001129557 "ubiquitin-like modifier-activating enzyme 1 isoform 2 [Mus musculus]" 100.00 1058 99.11 100.00 3.88e-68 REF NP_001263245 "ubiquitin-like modifier-activating enzyme 1 isoform 2 [Mus musculus]" 100.00 1058 99.11 100.00 3.88e-68 REF NP_001263246 "ubiquitin-like modifier-activating enzyme 1 isoform 2 [Mus musculus]" 100.00 1058 99.11 100.00 3.88e-68 REF NP_033483 "ubiquitin-like modifier-activating enzyme 1 isoform 1 [Mus musculus]" 100.00 1118 99.11 100.00 6.24e-68 SP Q02053 "RecName: Full=Ubiquitin-like modifier-activating enzyme 1; AltName: Full=Ubiquitin-activating enzyme E1; AltName: Full=Ubiquiti" 100.00 1058 99.11 100.00 3.88e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FCCH Mouse 10090 Eukaryota Metazoa Mus musculus 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 $FCCH 'recombinant technology' . Saccharomyces cerevisiae . 'pRS416 and pRS413' 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 $FCCH 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 mM 'natural abundance' D2O 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FCCH 1 mM '[U-100% 15N]' H2O 90 mM 'natural abundance' D2O 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.26 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_WhatIF _Saveframe_category software _Name WhatIF _Version . loop_ _Vendor _Address _Electronic_address Vriend . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details 'Spectra for backbone and side-chain assignment. NOESY spectra.' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details '2D correlation spectra.' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 400 _Details 'Relaxation measurements' 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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . 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' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HNHA' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 'First Catalytic Cysteine Half-domain' _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 1 202 2 PHE H H 8.290 0.020 1 2 202 2 PHE HA H 4.610 0.020 1 3 202 2 PHE HB2 H 2.980 0.020 2 4 202 2 PHE HB3 H 3.170 0.020 2 5 202 2 PHE HD1 H 7.265 0.020 3 6 202 2 PHE HD2 H 7.267 0.020 3 7 202 2 PHE HE1 H 7.217 0.020 3 8 202 2 PHE HE2 H 7.213 0.020 3 9 202 2 PHE HZ H 7.290 0.020 1 10 202 2 PHE C C 176.200 0.3 1 11 202 2 PHE CA C 57.800 0.3 1 12 202 2 PHE CB C 39.500 0.3 1 13 202 2 PHE CD1 C 129.836 0.3 1 14 202 2 PHE CD2 C 129.813 0.3 1 15 202 2 PHE CE1 C 131.103 0.3 1 16 202 2 PHE CE2 C 131.000 0.3 1 17 202 2 PHE CZ C 131.204 0.3 1 18 202 2 PHE N N 120.299 0.3 1 19 203 3 GLY H H 8.264 0.020 1 20 203 3 GLY HA2 H 3.890 0.020 1 21 203 3 GLY HA3 H 3.890 0.020 1 22 203 3 GLY C C 174.300 0.3 1 23 203 3 GLY CA C 45.400 0.3 1 24 203 3 GLY N N 110.325 0.3 1 25 204 4 GLU H H 8.390 0.020 1 26 204 4 GLU HA H 4.280 0.020 1 27 204 4 GLU HB2 H 1.890 0.020 2 28 204 4 GLU HB3 H 2.040 0.020 2 29 204 4 GLU HG2 H 2.211 0.020 2 30 204 4 GLU HG3 H 2.206 0.020 2 31 204 4 GLU C C 176.500 0.3 1 32 204 4 GLU CA C 56.600 0.3 1 33 204 4 GLU CB C 30.500 0.3 1 34 204 4 GLU CG C 36.112 0.3 1 35 204 4 GLU N N 120.500 0.3 1 36 205 5 GLU H H 8.510 0.020 1 37 205 5 GLU HA H 4.230 0.020 1 38 205 5 GLU HB2 H 1.900 0.020 2 39 205 5 GLU HB3 H 2.000 0.020 2 40 205 5 GLU HG2 H 2.206 0.020 2 41 205 5 GLU HG3 H 2.221 0.020 2 42 205 5 GLU C C 176.300 0.3 1 43 205 5 GLU CA C 56.700 0.3 1 44 205 5 GLU CB C 30.200 0.3 1 45 205 5 GLU CG C 36.037 0.3 1 46 205 5 GLU N N 121.326 0.3 1 47 206 6 MET H H 8.280 0.020 1 48 206 6 MET HA H 4.430 0.020 1 49 206 6 MET HB2 H 1.950 0.020 1 50 206 6 MET HB3 H 1.950 0.020 1 51 206 6 MET HG2 H 2.280 0.020 2 52 206 6 MET HG3 H 2.298 0.020 2 53 206 6 MET HE H 2.098 0.020 1 54 206 6 MET C C 175.700 0.3 1 55 206 6 MET CA C 55.600 0.3 1 56 206 6 MET CB C 33.000 0.3 1 57 206 6 MET CG C 32.335 0.3 1 58 206 6 MET CE C 16.928 0.3 1 59 206 6 MET N N 121.575 0.3 1 60 207 7 VAL H H 8.130 0.020 1 61 207 7 VAL HA H 4.090 0.020 1 62 207 7 VAL HB H 2.010 0.020 1 63 207 7 VAL HG1 H 0.880 0.020 1 64 207 7 VAL HG2 H 0.900 0.020 1 65 207 7 VAL C C 175.900 0.3 1 66 207 7 VAL CA C 62.300 0.3 1 67 207 7 VAL CB C 32.800 0.3 1 68 207 7 VAL CG1 C 21.200 0.3 1 69 207 7 VAL CG2 C 20.600 0.3 1 70 207 7 VAL N N 122.300 0.3 1 71 208 8 LEU H H 8.362 0.020 1 72 208 8 LEU HA H 4.450 0.020 1 73 208 8 LEU HB2 H 1.600 0.020 1 74 208 8 LEU HB3 H 1.600 0.020 1 75 208 8 LEU HG H 1.676 0.020 1 76 208 8 LEU HD1 H 0.910 0.020 1 77 208 8 LEU HD2 H 0.850 0.020 1 78 208 8 LEU C C 177.300 0.3 1 79 208 8 LEU CA C 55.000 0.3 1 80 208 8 LEU CB C 42.400 0.3 1 81 208 8 LEU CG C 26.924 0.3 1 82 208 8 LEU CD1 C 25.100 0.3 1 83 208 8 LEU CD2 C 23.500 0.3 1 84 208 8 LEU N N 126.441 0.3 1 85 209 9 THR H H 8.087 0.020 1 86 209 9 THR HA H 4.350 0.020 1 87 209 9 THR HB H 4.203 0.020 1 88 209 9 THR HG2 H 1.155 0.020 1 89 209 9 THR C C 174.200 0.3 1 90 209 9 THR CA C 61.600 0.3 1 91 209 9 THR CB C 69.925 0.3 1 92 209 9 THR CG2 C 21.500 0.3 1 93 209 9 THR N N 114.752 0.3 1 94 210 10 ASP H H 8.324 0.020 1 95 210 10 ASP HA H 4.640 0.020 1 96 210 10 ASP HB2 H 2.680 0.020 1 97 210 10 ASP HB3 H 2.680 0.020 1 98 210 10 ASP C C 176.500 0.3 1 99 210 10 ASP CA C 54.300 0.3 1 100 210 10 ASP CB C 41.400 0.3 1 101 210 10 ASP N N 122.500 0.3 1 102 211 11 SER H H 8.295 0.020 1 103 211 11 SER HA H 4.430 0.020 1 104 211 11 SER HB2 H 3.880 0.020 1 105 211 11 SER HB3 H 3.880 0.020 1 106 211 11 SER C C 174.700 0.3 1 107 211 11 SER CA C 58.600 0.3 1 108 211 11 SER CB C 63.700 0.3 1 109 211 11 SER N N 116.300 0.3 1 110 212 12 ASN H H 8.500 0.020 1 111 212 12 ASN HA H 4.730 0.020 1 112 212 12 ASN HB2 H 2.810 0.020 1 113 212 12 ASN HB3 H 2.810 0.020 1 114 212 12 ASN C C 175.800 0.3 1 115 212 12 ASN CA C 53.600 0.3 1 116 212 12 ASN CB C 39.000 0.3 1 117 212 12 ASN N N 120.626 0.3 1 118 213 13 GLY H H 8.278 0.020 1 119 213 13 GLY HA2 H 3.930 0.020 1 120 213 13 GLY HA3 H 3.930 0.020 1 121 213 13 GLY C C 174.100 0.3 1 122 213 13 GLY CA C 45.400 0.3 1 123 213 13 GLY N N 108.767 0.3 1 124 214 14 GLU H H 8.207 0.020 1 125 214 14 GLU HA H 4.270 0.020 1 126 214 14 GLU HB2 H 1.920 0.020 2 127 214 14 GLU HB3 H 2.000 0.020 2 128 214 14 GLU HG2 H 2.207 0.020 2 129 214 14 GLU HG3 H 2.232 0.020 2 130 214 14 GLU C C 176.300 0.3 1 131 214 14 GLU CA C 56.400 0.3 1 132 214 14 GLU CB C 30.500 0.3 1 133 214 14 GLU CG C 36.249 0.3 1 134 214 14 GLU N N 120.375 0.3 1 135 215 15 GLN H H 8.410 0.020 1 136 215 15 GLN HA H 4.590 0.020 1 137 215 15 GLN HB2 H 1.925 0.020 2 138 215 15 GLN HB3 H 2.073 0.020 2 139 215 15 GLN HG2 H 1.734 0.020 1 140 215 15 GLN HG3 H 1.734 0.020 1 141 215 15 GLN CA C 53.600 0.3 1 142 215 15 GLN CB C 28.870 0.3 1 143 215 15 GLN CG C 33.800 0.3 1 144 215 15 GLN N N 122.350 0.3 1 145 216 16 PRO HA H 4.430 0.020 1 146 216 16 PRO HB2 H 2.300 0.020 2 147 216 16 PRO HB3 H 1.970 0.020 2 148 216 16 PRO HG2 H 2.290 0.020 1 149 216 16 PRO HG3 H 2.290 0.020 1 150 216 16 PRO HD2 H 3.710 0.020 2 151 216 16 PRO HD3 H 3.800 0.020 2 152 216 16 PRO C C 176.700 0.3 1 153 216 16 PRO CA C 62.800 0.3 1 154 216 16 PRO CB C 32.700 0.3 1 155 216 16 PRO CG C 27.500 0.3 1 156 216 16 PRO CD C 50.800 0.3 1 157 217 17 LEU H H 8.570 0.020 1 158 217 17 LEU HA H 4.500 0.020 1 159 217 17 LEU HB2 H 1.601 0.020 2 160 217 17 LEU HB3 H 1.713 0.020 2 161 217 17 LEU HG H 1.682 0.020 1 162 217 17 LEU HD1 H 0.970 0.020 1 163 217 17 LEU HD2 H 0.880 0.020 1 164 217 17 LEU C C 176.200 0.3 1 165 217 17 LEU CA C 55.300 0.3 1 166 217 17 LEU CB C 42.980 0.3 1 167 217 17 LEU CG C 27.100 0.3 1 168 217 17 LEU CD1 C 25.300 0.3 1 169 217 17 LEU CD2 C 23.500 0.3 1 170 217 17 LEU N N 124.300 0.3 1 171 218 18 SER H H 8.260 0.020 1 172 218 18 SER HA H 5.790 0.020 1 173 218 18 SER HB2 H 3.750 0.020 1 174 218 18 SER HB3 H 3.750 0.020 1 175 218 18 SER C C 172.900 0.3 1 176 218 18 SER CA C 57.200 0.3 1 177 218 18 SER CB C 67.300 0.3 1 178 218 18 SER N N 115.300 0.3 1 179 219 19 ALA H H 9.353 0.020 1 180 219 19 ALA HA H 4.780 0.020 1 181 219 19 ALA HB H 1.400 0.020 1 182 219 19 ALA C C 175.300 0.3 1 183 219 19 ALA CA C 51.200 0.3 1 184 219 19 ALA CB C 22.900 0.3 1 185 219 19 ALA N N 123.275 0.3 1 186 220 20 MET H H 8.748 0.020 1 187 220 20 MET HA H 5.080 0.020 1 188 220 20 MET HB2 H 2.090 0.020 2 189 220 20 MET HB3 H 2.250 0.020 2 190 220 20 MET HG2 H 2.620 0.020 2 191 220 20 MET HG3 H 2.770 0.020 2 192 220 20 MET HE H 2.090 0.020 1 193 220 20 MET C C 176.300 0.3 1 194 220 20 MET CA C 54.700 0.3 1 195 220 20 MET CB C 32.900 0.3 1 196 220 20 MET CG C 32.647 0.3 1 197 220 20 MET N N 118.970 0.3 1 198 221 21 VAL H H 8.114 0.020 1 199 221 21 VAL HA H 3.920 0.020 1 200 221 21 VAL HB H 2.300 0.020 1 201 221 21 VAL HG1 H 0.940 0.020 1 202 221 21 VAL HG2 H 1.010 0.020 1 203 221 21 VAL C C 175.100 0.3 1 204 221 21 VAL CA C 64.000 0.3 1 205 221 21 VAL CB C 33.500 0.3 1 206 221 21 VAL CG1 C 23.000 0.3 1 207 221 21 VAL CG2 C 22.600 0.3 1 208 221 21 VAL N N 124.211 0.3 1 209 222 22 SER H H 9.344 0.020 1 210 222 22 SER HA H 4.720 0.020 1 211 222 22 SER HB2 H 3.760 0.020 2 212 222 22 SER HB3 H 3.440 0.020 2 213 222 22 SER C C 173.600 0.3 1 214 222 22 SER CA C 58.200 0.3 1 215 222 22 SER CB C 65.700 0.3 1 216 222 22 SER N N 119.075 0.3 1 217 223 23 MET H H 7.450 0.020 1 218 223 23 MET HA H 4.040 0.020 1 219 223 23 MET HB2 H 2.120 0.020 1 220 223 23 MET HB3 H 2.120 0.020 1 221 223 23 MET HG2 H 1.690 0.020 1 222 223 23 MET HG3 H 1.690 0.020 1 223 223 23 MET HE H 2.120 0.020 1 224 223 23 MET C C 173.100 0.3 1 225 223 23 MET CA C 55.100 0.3 1 226 223 23 MET CB C 32.700 0.3 1 227 223 23 MET CG C 32.800 0.3 1 228 223 23 MET CE C 16.200 0.3 1 229 223 23 MET N N 119.367 0.3 1 230 224 24 VAL H H 5.910 0.020 1 231 224 24 VAL HA H 4.650 0.020 1 232 224 24 VAL HB H 1.731 0.020 1 233 224 24 VAL HG1 H 0.880 0.020 1 234 224 24 VAL HG2 H 0.560 0.020 1 235 224 24 VAL C C 175.600 0.3 1 236 224 24 VAL CA C 61.900 0.3 1 237 224 24 VAL CB C 34.491 0.3 1 238 224 24 VAL CG1 C 21.400 0.3 1 239 224 24 VAL CG2 C 21.200 0.3 1 240 224 24 VAL N N 121.000 0.3 1 241 225 25 THR H H 8.435 0.020 1 242 225 25 THR HA H 4.250 0.020 1 243 225 25 THR HB H 4.230 0.020 1 244 225 25 THR HG2 H 1.140 0.020 1 245 225 25 THR C C 173.600 0.3 1 246 225 25 THR CA C 60.900 0.3 1 247 225 25 THR CB C 70.700 0.3 1 248 225 25 THR CG2 C 23.300 0.3 1 249 225 25 THR N N 115.726 0.3 1 250 226 26 LYS H H 8.286 0.020 1 251 226 26 LYS HA H 4.290 0.020 1 252 226 26 LYS HB2 H 1.490 0.020 2 253 226 26 LYS HB3 H 1.650 0.020 2 254 226 26 LYS HG2 H 1.110 0.020 1 255 226 26 LYS HG3 H 1.110 0.020 1 256 226 26 LYS HD2 H 1.580 0.020 1 257 226 26 LYS HD3 H 1.580 0.020 1 258 226 26 LYS HE2 H 3.000 0.020 1 259 226 26 LYS HE3 H 3.000 0.020 1 260 226 26 LYS C C 174.200 0.3 1 261 226 26 LYS CA C 54.700 0.3 1 262 226 26 LYS CB C 32.100 0.3 1 263 226 26 LYS CG C 25.100 0.3 1 264 226 26 LYS CD C 29.700 0.3 1 265 226 26 LYS CE C 42.300 0.3 1 266 226 26 LYS N N 122.675 0.3 1 267 227 27 ASP H H 8.387 0.020 1 268 227 27 ASP HA H 4.400 0.020 1 269 227 27 ASP HB2 H 2.500 0.020 2 270 227 27 ASP HB3 H 2.300 0.020 2 271 227 27 ASP C C 172.100 0.3 1 272 227 27 ASP CA C 52.800 0.3 1 273 227 27 ASP CB C 43.400 0.3 1 274 227 27 ASP N N 123.841 0.3 1 275 228 28 ASN H H 8.812 0.020 1 276 228 28 ASN HA H 5.290 0.020 1 277 228 28 ASN HB2 H 2.910 0.020 1 278 228 28 ASN HB3 H 2.910 0.020 1 279 228 28 ASN HD21 H 6.510 0.020 1 280 228 28 ASN HD22 H 7.257 0.020 1 281 228 28 ASN CA C 48.600 0.3 1 282 228 28 ASN CB C 39.500 0.3 1 283 228 28 ASN N N 113.926 0.3 1 284 228 28 ASN ND2 N 108.656 0.3 1 285 229 29 PRO HA H 4.680 0.020 1 286 229 29 PRO HB2 H 2.180 0.020 1 287 229 29 PRO HB3 H 2.180 0.020 1 288 229 29 PRO HG2 H 1.940 0.020 2 289 229 29 PRO HG3 H 1.590 0.020 2 290 229 29 PRO HD2 H 3.300 0.020 2 291 229 29 PRO HD3 H 3.540 0.020 2 292 229 29 PRO C C 175.700 0.3 1 293 229 29 PRO CA C 63.500 0.3 1 294 229 29 PRO CB C 35.200 0.3 1 295 229 29 PRO CG C 24.200 0.3 1 296 229 29 PRO CD C 50.000 0.3 1 297 230 30 GLY H H 8.480 0.020 1 298 230 30 GLY HA2 H 3.350 0.020 2 299 230 30 GLY HA3 H 3.620 0.020 2 300 230 30 GLY C C 173.200 0.3 1 301 230 30 GLY CA C 46.500 0.3 1 302 230 30 GLY N N 105.741 0.3 1 303 231 31 VAL H H 8.178 0.020 1 304 231 31 VAL HA H 4.220 0.020 1 305 231 31 VAL HB H 1.750 0.020 1 306 231 31 VAL HG1 H 0.670 0.020 1 307 231 31 VAL HG2 H 0.600 0.020 1 308 231 31 VAL C C 175.800 0.3 1 309 231 31 VAL CA C 62.500 0.3 1 310 231 31 VAL CB C 33.400 0.3 1 311 231 31 VAL CG1 C 21.800 0.3 1 312 231 31 VAL CG2 C 21.100 0.3 1 313 231 31 VAL N N 121.525 0.3 1 314 232 32 VAL H H 9.260 0.020 1 315 232 32 VAL HA H 4.510 0.020 1 316 232 32 VAL HB H 0.550 0.020 1 317 232 32 VAL HG1 H 0.880 0.020 1 318 232 32 VAL HG2 H 0.730 0.020 1 319 232 32 VAL C C 174.500 0.3 1 320 232 32 VAL CA C 60.600 0.3 1 321 232 32 VAL CB C 32.477 0.3 1 322 232 32 VAL CG1 C 23.400 0.3 1 323 232 32 VAL CG2 C 22.600 0.3 1 324 232 32 VAL N N 131.550 0.3 1 325 233 33 THR H H 8.702 0.020 1 326 233 33 THR HA H 4.920 0.020 1 327 233 33 THR HB H 3.750 0.020 1 328 233 33 THR HG2 H 1.250 0.020 1 329 233 33 THR C C 174.900 0.3 1 330 233 33 THR CA C 61.400 0.3 1 331 233 33 THR CB C 70.300 0.3 1 332 233 33 THR CG2 C 21.312 0.3 1 333 233 33 THR N N 121.082 0.3 1 334 234 34 CYS H H 8.962 0.020 1 335 234 34 CYS HA H 5.070 0.020 1 336 234 34 CYS HB2 H 3.230 0.020 2 337 234 34 CYS HB3 H 3.270 0.020 2 338 234 34 CYS C C 173.700 0.3 1 339 234 34 CYS CA C 59.200 0.3 1 340 234 34 CYS CB C 29.900 0.3 1 341 234 34 CYS N N 125.711 0.3 1 342 235 35 LEU H H 8.213 0.020 1 343 235 35 LEU HA H 4.030 0.020 1 344 235 35 LEU HB2 H 1.770 0.020 2 345 235 35 LEU HB3 H 1.290 0.020 2 346 235 35 LEU HG H 1.510 0.020 1 347 235 35 LEU HD1 H 0.920 0.020 1 348 235 35 LEU HD2 H 0.940 0.020 1 349 235 35 LEU C C 177.000 0.3 1 350 235 35 LEU CA C 56.000 0.3 1 351 235 35 LEU CB C 43.130 0.3 1 352 235 35 LEU CG C 27.200 0.3 1 353 235 35 LEU CD1 C 24.700 0.3 1 354 235 35 LEU CD2 C 24.500 0.3 1 355 235 35 LEU N N 122.311 0.3 1 356 236 36 ASP H H 8.410 0.020 1 357 236 36 ASP HA H 4.020 0.020 1 358 236 36 ASP HB2 H 2.410 0.020 1 359 236 36 ASP HB3 H 2.410 0.020 1 360 236 36 ASP C C 175.600 0.3 1 361 236 36 ASP CA C 55.400 0.3 1 362 236 36 ASP CB C 39.300 0.3 1 363 236 36 ASP N N 122.000 0.3 1 364 237 37 GLU H H 7.655 0.020 1 365 237 37 GLU HA H 3.540 0.020 1 366 237 37 GLU HB2 H 1.760 0.020 2 367 237 37 GLU HB3 H 1.870 0.020 2 368 237 37 GLU HG2 H 1.810 0.020 2 369 237 37 GLU HG3 H 2.020 0.020 2 370 237 37 GLU C C 175.400 0.3 1 371 237 37 GLU CA C 57.600 0.3 1 372 237 37 GLU CB C 28.300 0.3 1 373 237 37 GLU CG C 36.112 0.3 1 374 237 37 GLU N N 114.911 0.3 1 375 238 38 ALA H H 7.467 0.020 1 376 238 38 ALA HA H 4.380 0.020 1 377 238 38 ALA HB H 1.360 0.020 1 378 238 38 ALA C C 176.100 0.3 1 379 238 38 ALA CA C 51.900 0.3 1 380 238 38 ALA CB C 20.300 0.3 1 381 238 38 ALA N N 121.026 0.3 1 382 239 39 ARG H H 8.135 0.020 1 383 239 39 ARG HA H 4.000 0.020 1 384 239 39 ARG HB2 H 1.580 0.020 1 385 239 39 ARG HB3 H 1.580 0.020 1 386 239 39 ARG HG2 H 1.260 0.020 1 387 239 39 ARG HG3 H 1.260 0.020 1 388 239 39 ARG HD2 H 3.090 0.020 1 389 239 39 ARG HD3 H 3.090 0.020 1 390 239 39 ARG C C 177.500 0.3 1 391 239 39 ARG CA C 55.900 0.3 1 392 239 39 ARG CB C 29.600 0.3 1 393 239 39 ARG CG C 27.900 0.3 1 394 239 39 ARG CD C 43.500 0.3 1 395 239 39 ARG N N 119.941 0.3 1 396 240 40 HIS H H 7.086 0.020 1 397 240 40 HIS HA H 4.020 0.020 1 398 240 40 HIS HB2 H 1.657 0.020 2 399 240 40 HIS HB3 H 2.850 0.020 2 400 240 40 HIS HD2 H 6.834 0.020 1 401 240 40 HIS HE1 H 7.677 0.020 1 402 240 40 HIS C C 175.700 0.3 1 403 240 40 HIS CA C 57.300 0.3 1 404 240 40 HIS CB C 29.059 0.3 1 405 240 40 HIS CD2 C 118.891 0.3 1 406 240 40 HIS CE1 C 139.064 0.3 1 407 240 40 HIS N N 120.575 0.3 1 408 241 41 GLY H H 8.028 0.020 1 409 241 41 GLY HA2 H 3.610 0.020 2 410 241 41 GLY HA3 H 3.840 0.020 2 411 241 41 GLY C C 175.400 0.3 1 412 241 41 GLY CA C 45.600 0.3 1 413 241 41 GLY N N 106.882 0.3 1 414 242 42 PHE H H 10.751 0.020 1 415 242 42 PHE HA H 4.670 0.020 1 416 242 42 PHE HB2 H 2.190 0.020 2 417 242 42 PHE HB3 H 3.110 0.020 2 418 242 42 PHE HD1 H 6.155 0.020 3 419 242 42 PHE HD2 H 6.155 0.020 3 420 242 42 PHE HE1 H 6.722 0.020 3 421 242 42 PHE HE2 H 6.722 0.020 3 422 242 42 PHE HZ H 6.847 0.020 1 423 242 42 PHE C C 175.100 0.3 1 424 242 42 PHE CA C 54.200 0.3 1 425 242 42 PHE CB C 39.300 0.3 1 426 242 42 PHE CD2 C 130.212 0.3 1 427 242 42 PHE CE2 C 130.325 0.3 1 428 242 42 PHE CZ C 129.668 0.3 1 429 242 42 PHE N N 123.975 0.3 1 430 243 43 GLU H H 8.858 0.020 1 431 243 43 GLU HA H 4.690 0.020 1 432 243 43 GLU HB2 H 1.730 0.020 2 433 243 43 GLU HB3 H 1.960 0.020 2 434 243 43 GLU HG2 H 2.190 0.020 2 435 243 43 GLU HG3 H 2.300 0.020 2 436 243 43 GLU C C 175.800 0.3 1 437 243 43 GLU CA C 54.400 0.3 1 438 243 43 GLU CB C 33.100 0.3 1 439 243 43 GLU CG C 36.100 0.3 1 440 243 43 GLU N N 119.167 0.3 1 441 244 44 THR H H 8.982 0.020 1 442 244 44 THR HA H 3.760 0.020 1 443 244 44 THR HB H 4.130 0.020 1 444 244 44 THR HG2 H 1.390 0.020 1 445 244 44 THR C C 175.300 0.3 1 446 244 44 THR CA C 65.700 0.3 1 447 244 44 THR CB C 69.300 0.3 1 448 244 44 THR CG2 C 23.300 0.3 1 449 244 44 THR N N 120.197 0.3 1 450 245 45 GLY H H 8.582 0.020 1 451 245 45 GLY HA2 H 3.703 0.020 2 452 245 45 GLY HA3 H 4.460 0.020 2 453 245 45 GLY C C 174.500 0.3 1 454 245 45 GLY CA C 44.477 0.3 1 455 245 45 GLY N N 117.026 0.3 1 456 246 46 ASP H H 7.966 0.020 1 457 246 46 ASP HA H 4.510 0.020 1 458 246 46 ASP HB2 H 2.230 0.020 2 459 246 46 ASP HB3 H 2.500 0.020 2 460 246 46 ASP C C 174.100 0.3 1 461 246 46 ASP CA C 55.300 0.3 1 462 246 46 ASP CB C 41.300 0.3 1 463 246 46 ASP N N 121.025 0.3 1 464 247 47 PHE H H 8.770 0.020 1 465 247 47 PHE HA H 5.160 0.020 1 466 247 47 PHE HB2 H 2.370 0.020 2 467 247 47 PHE HB3 H 3.020 0.020 2 468 247 47 PHE HD1 H 7.027 0.020 3 469 247 47 PHE HD2 H 7.030 0.020 3 470 247 47 PHE HE1 H 7.301 0.020 3 471 247 47 PHE HE2 H 7.340 0.020 3 472 247 47 PHE HZ H 7.210 0.020 1 473 247 47 PHE C C 176.500 0.3 1 474 247 47 PHE CA C 56.300 0.3 1 475 247 47 PHE CB C 41.730 0.3 1 476 247 47 PHE CD1 C 131.230 0.3 1 477 247 47 PHE CE1 C 131.359 0.3 1 478 247 47 PHE N N 117.867 0.3 1 479 248 48 VAL H H 8.717 0.020 1 480 248 48 VAL HA H 5.370 0.020 1 481 248 48 VAL HB H 1.610 0.020 1 482 248 48 VAL HG1 H -0.164 0.020 1 483 248 48 VAL HG2 H 0.450 0.020 1 484 248 48 VAL C C 175.200 0.3 1 485 248 48 VAL CA C 58.000 0.3 1 486 248 48 VAL CB C 35.765 0.3 1 487 248 48 VAL CG1 C 20.100 0.3 1 488 248 48 VAL CG2 C 18.100 0.3 1 489 248 48 VAL N N 110.667 0.3 1 490 249 49 SER H H 8.447 0.020 1 491 249 49 SER HA H 4.740 0.020 1 492 249 49 SER HB2 H 3.490 0.020 2 493 249 49 SER HB3 H 3.800 0.020 2 494 249 49 SER C C 172.500 0.3 1 495 249 49 SER CA C 56.500 0.3 1 496 249 49 SER CB C 65.700 0.3 1 497 249 49 SER N N 112.426 0.3 1 498 250 50 PHE H H 8.497 0.020 1 499 250 50 PHE HA H 5.740 0.020 1 500 250 50 PHE HB2 H 2.830 0.020 2 501 250 50 PHE HB3 H 3.160 0.020 2 502 250 50 PHE HD1 H 7.308 0.020 3 503 250 50 PHE HD2 H 7.308 0.020 3 504 250 50 PHE HE1 H 7.227 0.020 3 505 250 50 PHE HE2 H 7.227 0.020 3 506 250 50 PHE HZ H 7.105 0.020 1 507 250 50 PHE C C 175.400 0.3 1 508 250 50 PHE CA C 57.100 0.3 1 509 250 50 PHE CB C 43.600 0.3 1 510 250 50 PHE CD1 C 131.000 0.3 1 511 250 50 PHE CD2 C 131.000 0.3 1 512 250 50 PHE CE1 C 130.963 0.3 1 513 250 50 PHE CE2 C 130.963 0.3 1 514 250 50 PHE CZ C 131.332 0.3 1 515 250 50 PHE N N 119.556 0.3 1 516 251 51 SER H H 8.840 0.020 1 517 251 51 SER HA H 4.790 0.020 1 518 251 51 SER HB2 H 3.850 0.020 2 519 251 51 SER HB3 H 3.920 0.020 2 520 251 51 SER C C 173.300 0.3 1 521 251 51 SER CA C 57.900 0.3 1 522 251 51 SER CB C 66.300 0.3 1 523 251 51 SER N N 113.070 0.3 1 524 252 52 GLU H H 8.844 0.020 1 525 252 52 GLU HA H 3.800 0.020 1 526 252 52 GLU HB2 H 2.320 0.020 2 527 252 52 GLU HB3 H 2.390 0.020 2 528 252 52 GLU HG2 H 2.190 0.020 2 529 252 52 GLU HG3 H 2.260 0.020 2 530 252 52 GLU C C 175.100 0.3 1 531 252 52 GLU CA C 57.900 0.3 1 532 252 52 GLU CB C 27.500 0.3 1 533 252 52 GLU CG C 36.500 0.3 1 534 252 52 GLU N N 112.900 0.3 1 535 253 53 VAL H H 9.496 0.020 1 536 253 53 VAL HA H 3.430 0.020 1 537 253 53 VAL HB H 2.000 0.020 1 538 253 53 VAL HG1 H 0.870 0.020 1 539 253 53 VAL HG2 H 1.110 0.020 1 540 253 53 VAL C C 177.600 0.3 1 541 253 53 VAL CA C 65.300 0.3 1 542 253 53 VAL CB C 31.700 0.3 1 543 253 53 VAL CG1 C 23.500 0.3 1 544 253 53 VAL CG2 C 23.100 0.3 1 545 253 53 VAL N N 121.850 0.3 1 546 254 54 GLN H H 8.332 0.020 1 547 254 54 GLN HA H 4.500 0.020 1 548 254 54 GLN HB2 H 1.910 0.020 1 549 254 54 GLN HB3 H 1.910 0.020 1 550 254 54 GLN HG2 H 2.340 0.020 1 551 254 54 GLN HG3 H 2.340 0.020 1 552 254 54 GLN C C 178.100 0.3 1 553 254 54 GLN CA C 54.800 0.3 1 554 254 54 GLN CB C 28.900 0.3 1 555 254 54 GLN CG C 33.600 0.3 1 556 254 54 GLN N N 124.200 0.3 1 557 255 55 GLY H H 9.548 0.020 1 558 255 55 GLY HA2 H 3.400 0.020 2 559 255 55 GLY HA3 H 4.780 0.020 2 560 255 55 GLY C C 175.200 0.3 1 561 255 55 GLY CA C 46.500 0.3 1 562 255 55 GLY N N 116.625 0.3 1 563 256 56 MET H H 6.530 0.020 1 564 256 56 MET HA H 4.440 0.020 1 565 256 56 MET HB2 H 1.940 0.020 1 566 256 56 MET HB3 H 1.940 0.020 1 567 256 56 MET HG2 H 3.140 0.020 1 568 256 56 MET HG3 H 3.140 0.020 1 569 256 56 MET HE H 2.120 0.020 1 570 256 56 MET C C 176.500 0.3 1 571 256 56 MET CA C 54.500 0.3 1 572 256 56 MET CB C 34.200 0.3 1 573 256 56 MET CG C 32.700 0.3 1 574 256 56 MET CE C 16.800 0.3 1 575 256 56 MET N N 127.475 0.3 1 576 257 57 ILE H H 7.603 0.020 1 577 257 57 ILE HA H 3.670 0.020 1 578 257 57 ILE HB H 2.130 0.020 1 579 257 57 ILE HG12 H 1.030 0.020 1 580 257 57 ILE HG13 H 1.030 0.020 1 581 257 57 ILE HG2 H 0.910 0.020 1 582 257 57 ILE HD1 H 0.820 0.020 1 583 257 57 ILE C C 178.100 0.3 1 584 257 57 ILE CA C 63.700 0.3 1 585 257 57 ILE CB C 37.200 0.3 1 586 257 57 ILE CG1 C 25.800 0.3 1 587 257 57 ILE CG2 C 19.000 0.3 1 588 257 57 ILE CD1 C 13.800 0.3 1 589 257 57 ILE N N 114.067 0.3 1 590 258 58 GLN H H 8.412 0.020 1 591 258 58 GLN HA H 3.640 0.020 1 592 258 58 GLN HB2 H 0.470 0.020 2 593 258 58 GLN HB3 H 0.830 0.020 2 594 258 58 GLN HG2 H 2.367 0.020 2 595 258 58 GLN HG3 H 2.190 0.020 2 596 258 58 GLN HE21 H 7.210 0.020 1 597 258 58 GLN HE22 H 7.616 0.020 1 598 258 58 GLN C C 177.800 0.3 1 599 258 58 GLN CA C 59.600 0.3 1 600 258 58 GLN CB C 24.312 0.3 1 601 258 58 GLN CG C 34.618 0.3 1 602 258 58 GLN N N 121.541 0.3 1 603 258 58 GLN NE2 N 111.211 0.3 1 604 259 59 LEU H H 7.100 0.020 1 605 259 59 LEU HA H 3.950 0.020 1 606 259 59 LEU HB2 H 0.993 0.020 2 607 259 59 LEU HB3 H 1.280 0.020 2 608 259 59 LEU HG H 1.320 0.020 1 609 259 59 LEU HD1 H 0.327 0.020 1 610 259 59 LEU HD2 H 0.510 0.020 1 611 259 59 LEU C C 178.100 0.3 1 612 259 59 LEU CA C 56.200 0.3 1 613 259 59 LEU CB C 41.859 0.3 1 614 259 59 LEU CG C 26.800 0.3 1 615 259 59 LEU CD1 C 25.765 0.3 1 616 259 59 LEU CD2 C 22.700 0.3 1 617 259 59 LEU N N 113.497 0.3 1 618 260 60 ASN H H 7.084 0.020 1 619 260 60 ASN HA H 4.620 0.020 1 620 260 60 ASN HB2 H 2.760 0.020 2 621 260 60 ASN HB3 H 2.810 0.020 2 622 260 60 ASN HD21 H 7.240 0.020 1 623 260 60 ASN HD22 H 7.783 0.020 1 624 260 60 ASN C C 177.200 0.3 1 625 260 60 ASN CA C 54.300 0.3 1 626 260 60 ASN CB C 37.659 0.3 1 627 260 60 ASN N N 115.282 0.3 1 628 260 60 ASN ND2 N 110.997 0.3 1 629 261 61 GLY H H 8.588 0.020 1 630 261 61 GLY HA2 H 3.890 0.020 2 631 261 61 GLY HA3 H 4.180 0.020 2 632 261 61 GLY C C 174.900 0.3 1 633 261 61 GLY CA C 45.900 0.3 1 634 261 61 GLY N N 110.497 0.3 1 635 262 62 CYS H H 7.403 0.020 1 636 262 62 CYS HA H 4.570 0.020 1 637 262 62 CYS HB2 H 3.373 0.020 2 638 262 62 CYS HB3 H 3.013 0.020 2 639 262 62 CYS C C 175.100 0.3 1 640 262 62 CYS CA C 58.000 0.3 1 641 262 62 CYS CB C 29.030 0.3 1 642 262 62 CYS N N 116.756 0.3 1 643 263 63 GLN H H 8.670 0.020 1 644 263 63 GLN HA H 4.450 0.020 1 645 263 63 GLN HB2 H 2.050 0.020 2 646 263 63 GLN HB3 H 2.190 0.020 2 647 263 63 GLN HG2 H 2.560 0.020 1 648 263 63 GLN HG3 H 2.560 0.020 1 649 263 63 GLN HE21 H 6.920 0.020 1 650 263 63 GLN HE22 H 7.706 0.020 1 651 263 63 GLN CA C 54.900 0.3 1 652 263 63 GLN CB C 27.300 0.3 1 653 263 63 GLN CG C 33.669 0.3 1 654 263 63 GLN N N 122.456 0.3 1 655 263 63 GLN NE2 N 112.956 0.3 1 656 264 64 PRO HA H 4.540 0.020 1 657 264 64 PRO HB2 H 1.920 0.020 2 658 264 64 PRO HB3 H 1.850 0.020 2 659 264 64 PRO HG2 H 1.910 0.020 2 660 264 64 PRO HG3 H 2.090 0.020 2 661 264 64 PRO HD2 H 3.570 0.020 2 662 264 64 PRO HD3 H 3.940 0.020 2 663 264 64 PRO C C 176.000 0.3 1 664 264 64 PRO CA C 63.800 0.3 1 665 264 64 PRO CB C 32.200 0.3 1 666 264 64 PRO CG C 28.782 0.3 1 667 264 64 PRO CD C 50.300 0.3 1 668 265 65 MET H H 9.112 0.020 1 669 265 65 MET HA H 4.960 0.020 1 670 265 65 MET HB2 H 2.130 0.020 1 671 265 65 MET HB3 H 2.130 0.020 1 672 265 65 MET HG2 H 2.610 0.020 2 673 265 65 MET HG3 H 2.727 0.020 2 674 265 65 MET HE H 2.450 0.020 1 675 265 65 MET C C 173.600 0.3 1 676 265 65 MET CA C 53.900 0.3 1 677 265 65 MET CB C 36.100 0.3 1 678 265 65 MET CG C 30.577 0.3 1 679 265 65 MET CE C 18.400 0.3 1 680 265 65 MET N N 121.911 0.3 1 681 266 66 GLU H H 8.368 0.020 1 682 266 66 GLU HA H 3.850 0.020 1 683 266 66 GLU HB2 H 1.313 0.020 2 684 266 66 GLU HB3 H 1.417 0.020 2 685 266 66 GLU HG2 H 1.500 0.020 2 686 266 66 GLU HG3 H 1.830 0.020 2 687 266 66 GLU C C 177.800 0.3 1 688 266 66 GLU CA C 55.800 0.3 1 689 266 66 GLU CB C 30.594 0.3 1 690 266 66 GLU CG C 36.194 0.3 1 691 266 66 GLU N N 125.641 0.3 1 692 267 67 ILE H H 7.952 0.020 1 693 267 67 ILE HA H 5.440 0.020 1 694 267 67 ILE HB H 1.873 0.020 1 695 267 67 ILE HG12 H 0.950 0.020 2 696 267 67 ILE HG13 H 1.050 0.020 2 697 267 67 ILE HG2 H 0.630 0.020 1 698 267 67 ILE HD1 H -0.037 0.020 1 699 267 67 ILE C C 177.000 0.3 1 700 267 67 ILE CA C 59.400 0.3 1 701 267 67 ILE CB C 41.577 0.3 1 702 267 67 ILE CG1 C 25.200 0.3 1 703 267 67 ILE CG2 C 20.400 0.3 1 704 267 67 ILE CD1 C 14.600 0.3 1 705 267 67 ILE N N 117.256 0.3 1 706 268 68 LYS H H 7.924 0.020 1 707 268 68 LYS HA H 4.670 0.020 1 708 268 68 LYS HB2 H 1.770 0.020 2 709 268 68 LYS HB3 H 1.850 0.020 2 710 268 68 LYS HG2 H 1.234 0.020 2 711 268 68 LYS HG3 H 1.377 0.020 2 712 268 68 LYS HD2 H 1.520 0.020 2 713 268 68 LYS HD3 H 1.570 0.020 2 714 268 68 LYS HE2 H 2.840 0.020 2 715 268 68 LYS HE3 H 2.851 0.020 2 716 268 68 LYS C C 175.600 0.3 1 717 268 68 LYS CA C 55.800 0.3 1 718 268 68 LYS CB C 34.000 0.3 1 719 268 68 LYS CG C 24.674 0.3 1 720 268 68 LYS CD C 29.600 0.3 1 721 268 68 LYS CE C 41.967 0.3 1 722 268 68 LYS N N 121.375 0.3 1 723 269 69 VAL H H 8.903 0.020 1 724 269 69 VAL HA H 3.940 0.020 1 725 269 69 VAL HB H 2.150 0.020 1 726 269 69 VAL HG1 H 0.790 0.020 1 727 269 69 VAL HG2 H 1.240 0.020 1 728 269 69 VAL C C 175.800 0.3 1 729 269 69 VAL CA C 65.500 0.3 1 730 269 69 VAL CB C 31.800 0.3 1 731 269 69 VAL CG1 C 23.600 0.3 1 732 269 69 VAL CG2 C 22.400 0.3 1 733 269 69 VAL N N 126.326 0.3 1 734 270 70 LEU H H 8.094 0.020 1 735 270 70 LEU HA H 4.570 0.020 1 736 270 70 LEU HB2 H 1.570 0.020 2 737 270 70 LEU HB3 H 1.520 0.020 2 738 270 70 LEU HG H 1.690 0.020 1 739 270 70 LEU HD1 H 0.830 0.020 1 740 270 70 LEU HD2 H 0.810 0.020 1 741 270 70 LEU C C 176.300 0.3 1 742 270 70 LEU CA C 54.800 0.3 1 743 270 70 LEU CB C 43.300 0.3 1 744 270 70 LEU CG C 27.100 0.3 1 745 270 70 LEU CD1 C 26.600 0.3 1 746 270 70 LEU CD2 C 22.300 0.3 1 747 270 70 LEU N N 129.100 0.3 1 748 271 71 GLY H H 8.155 0.020 1 749 271 71 GLY HA2 H 4.120 0.020 1 750 271 71 GLY HA3 H 4.120 0.020 1 751 271 71 GLY CA C 45.000 0.3 1 752 271 71 GLY N N 109.811 0.3 1 753 272 72 PRO HA H 4.010 0.020 1 754 272 72 PRO HB2 H 1.990 0.020 2 755 272 72 PRO HB3 H 1.123 0.020 2 756 272 72 PRO HG2 H 1.860 0.020 1 757 272 72 PRO HG3 H 1.860 0.020 1 758 272 72 PRO HD2 H 3.520 0.020 2 759 272 72 PRO HD3 H 3.670 0.020 2 760 272 72 PRO CA C 64.200 0.3 1 761 272 72 PRO CB C 31.512 0.3 1 762 272 72 PRO CG C 27.000 0.3 1 763 272 72 PRO CD C 50.900 0.3 1 764 273 73 TYR H H 8.286 0.020 1 765 273 73 TYR HA H 5.070 0.020 1 766 273 73 TYR HB2 H 2.960 0.020 2 767 273 73 TYR HB3 H 3.250 0.020 2 768 273 73 TYR HD1 H 7.032 0.020 3 769 273 73 TYR HD2 H 7.032 0.020 3 770 273 73 TYR HE1 H 6.665 0.020 3 771 273 73 TYR HE2 H 6.665 0.020 3 772 273 73 TYR C C 175.700 0.3 1 773 273 73 TYR CA C 56.500 0.3 1 774 273 73 TYR CB C 39.900 0.3 1 775 273 73 TYR CD1 C 133.737 0.3 1 776 273 73 TYR CE1 C 118.112 0.3 1 777 273 73 TYR N N 110.250 0.3 1 778 274 74 THR H H 7.322 0.020 1 779 274 74 THR HA H 5.990 0.020 1 780 274 74 THR HB H 3.790 0.020 1 781 274 74 THR HG2 H 1.200 0.020 1 782 274 74 THR C C 175.400 0.3 1 783 274 74 THR CA C 59.500 0.3 1 784 274 74 THR CB C 73.400 0.3 1 785 274 74 THR CG2 C 23.400 0.3 1 786 274 74 THR N N 109.652 0.3 1 787 275 75 PHE H H 8.450 0.020 1 788 275 75 PHE HA H 5.230 0.020 1 789 275 75 PHE HB2 H 3.150 0.020 2 790 275 75 PHE HB3 H 2.960 0.020 2 791 275 75 PHE HD1 H 6.512 0.020 3 792 275 75 PHE HD2 H 6.512 0.020 3 793 275 75 PHE HE1 H 6.836 0.020 3 794 275 75 PHE HE2 H 6.836 0.020 3 795 275 75 PHE HZ H 6.724 0.020 1 796 275 75 PHE C C 171.600 0.3 1 797 275 75 PHE CA C 56.600 0.3 1 798 275 75 PHE CB C 41.400 0.3 1 799 275 75 PHE CD2 C 132.825 0.3 1 800 275 75 PHE CE2 C 127.256 0.3 1 801 275 75 PHE CZ C 130.500 0.3 1 802 275 75 PHE N N 117.511 0.3 1 803 276 76 SER H H 10.234 0.020 1 804 276 76 SER HA H 5.750 0.020 1 805 276 76 SER HB2 H 4.080 0.020 2 806 276 76 SER HB3 H 3.640 0.020 2 807 276 76 SER C C 175.000 0.3 1 808 276 76 SER CA C 56.400 0.3 1 809 276 76 SER CB C 66.700 0.3 1 810 276 76 SER N N 116.875 0.3 1 811 277 77 ILE H H 8.372 0.020 1 812 277 77 ILE HA H 4.880 0.020 1 813 277 77 ILE HB H 2.520 0.020 1 814 277 77 ILE HG12 H 1.880 0.020 1 815 277 77 ILE HG13 H 1.880 0.020 1 816 277 77 ILE HG2 H 1.230 0.020 1 817 277 77 ILE HD1 H 0.860 0.020 1 818 277 77 ILE C C 174.700 0.3 1 819 277 77 ILE CA C 59.900 0.3 1 820 277 77 ILE CB C 39.400 0.3 1 821 277 77 ILE CG1 C 26.100 0.3 1 822 277 77 ILE CG2 C 20.500 0.3 1 823 277 77 ILE CD1 C 15.100 0.3 1 824 277 77 ILE N N 112.382 0.3 1 825 278 78 CYS H H 6.890 0.020 1 826 278 78 CYS HA H 4.870 0.020 1 827 278 78 CYS HB2 H 3.010 0.020 2 828 278 78 CYS HB3 H 3.610 0.020 2 829 278 78 CYS C C 172.700 0.3 1 830 278 78 CYS CA C 56.100 0.3 1 831 278 78 CYS CB C 30.859 0.3 1 832 278 78 CYS N N 117.170 0.3 1 833 279 79 ASP H H 8.387 0.020 1 834 279 79 ASP HA H 4.680 0.020 1 835 279 79 ASP HB2 H 2.670 0.020 1 836 279 79 ASP HB3 H 2.670 0.020 1 837 279 79 ASP C C 177.200 0.3 1 838 279 79 ASP CA C 55.700 0.3 1 839 279 79 ASP CB C 40.000 0.3 1 840 279 79 ASP N N 117.241 0.3 1 841 280 80 THR H H 8.845 0.020 1 842 280 80 THR HA H 3.270 0.020 1 843 280 80 THR HB H 4.670 0.020 1 844 280 80 THR HG2 H 1.110 0.020 1 845 280 80 THR C C 176.400 0.3 1 846 280 80 THR CA C 60.300 0.3 1 847 280 80 THR CB C 68.600 0.3 1 848 280 80 THR CG2 C 23.400 0.3 1 849 280 80 THR N N 121.511 0.3 1 850 281 81 SER H H 8.302 0.020 1 851 281 81 SER HA H 4.290 0.020 1 852 281 81 SER HB2 H 3.410 0.020 1 853 281 81 SER HB3 H 3.410 0.020 1 854 281 81 SER C C 174.300 0.3 1 855 281 81 SER CA C 62.900 0.3 1 856 281 81 SER CB C 63.000 0.3 1 857 281 81 SER N N 118.311 0.3 1 858 282 82 ASN H H 8.177 0.020 1 859 282 82 ASN HA H 5.020 0.020 1 860 282 82 ASN HB2 H 2.460 0.020 2 861 282 82 ASN HB3 H 2.890 0.020 2 862 282 82 ASN HD21 H 6.790 0.020 1 863 282 82 ASN HD22 H 7.412 0.020 1 864 282 82 ASN C C 175.700 0.3 1 865 282 82 ASN CA C 52.300 0.3 1 866 282 82 ASN CB C 39.100 0.3 1 867 282 82 ASN N N 116.341 0.3 1 868 282 82 ASN ND2 N 113.456 0.3 1 869 283 83 PHE H H 7.602 0.020 1 870 283 83 PHE HA H 4.760 0.020 1 871 283 83 PHE HB2 H 3.420 0.020 1 872 283 83 PHE HB3 H 3.420 0.020 1 873 283 83 PHE HD1 H 7.087 0.020 3 874 283 83 PHE HD2 H 7.087 0.020 3 875 283 83 PHE HE1 H 7.323 0.020 3 876 283 83 PHE HE2 H 7.323 0.020 3 877 283 83 PHE HZ H 7.217 0.020 1 878 283 83 PHE C C 174.800 0.3 1 879 283 83 PHE CA C 53.000 0.3 1 880 283 83 PHE CB C 37.747 0.3 1 881 283 83 PHE CD2 C 129.274 0.3 1 882 283 83 PHE CE2 C 128.701 0.3 1 883 283 83 PHE CZ C 129.570 0.3 1 884 283 83 PHE N N 121.126 0.3 1 885 284 84 SER H H 8.080 0.020 1 886 284 84 SER HA H 4.540 0.020 1 887 284 84 SER HB2 H 3.990 0.020 2 888 284 84 SER HB3 H 4.120 0.020 2 889 284 84 SER C C 172.200 0.3 1 890 284 84 SER CA C 59.200 0.3 1 891 284 84 SER CB C 63.800 0.3 1 892 284 84 SER N N 115.267 0.3 1 893 285 85 ASP H H 7.902 0.020 1 894 285 85 ASP HA H 4.130 0.020 1 895 285 85 ASP HB2 H 2.400 0.020 2 896 285 85 ASP HB3 H 2.480 0.020 2 897 285 85 ASP C C 176.100 0.3 1 898 285 85 ASP CA C 55.700 0.3 1 899 285 85 ASP CB C 40.700 0.3 1 900 285 85 ASP N N 117.352 0.3 1 901 286 86 TYR H H 9.200 0.020 1 902 286 86 TYR HA H 3.870 0.020 1 903 286 86 TYR HB2 H 3.140 0.020 1 904 286 86 TYR HB3 H 3.140 0.020 1 905 286 86 TYR HD1 H 6.860 0.020 3 906 286 86 TYR HD2 H 7.214 0.020 3 907 286 86 TYR HE1 H 6.744 0.020 3 908 286 86 TYR HE2 H 6.744 0.020 3 909 286 86 TYR C C 175.100 0.3 1 910 286 86 TYR CA C 61.200 0.3 1 911 286 86 TYR CB C 39.900 0.3 1 912 286 86 TYR CD2 C 131.592 0.3 1 913 286 86 TYR CE2 C 118.061 0.3 1 914 286 86 TYR N N 121.600 0.3 1 915 287 87 ILE H H 7.180 0.020 1 916 287 87 ILE HA H 4.040 0.020 1 917 287 87 ILE HB H 0.807 0.020 1 918 287 87 ILE HG12 H 1.440 0.020 1 919 287 87 ILE HG13 H 1.440 0.020 1 920 287 87 ILE HG2 H 0.740 0.020 1 921 287 87 ILE HD1 H 0.770 0.020 1 922 287 87 ILE C C 173.800 0.3 1 923 287 87 ILE CA C 63.100 0.3 1 924 287 87 ILE CB C 40.982 0.3 1 925 287 87 ILE CG1 C 27.500 0.3 1 926 287 87 ILE CG2 C 16.600 0.3 1 927 287 87 ILE CD1 C 13.100 0.3 1 928 287 87 ILE N N 126.000 0.3 1 929 288 88 ARG H H 6.310 0.020 1 930 288 88 ARG HA H 4.510 0.020 1 931 288 88 ARG HB2 H 1.720 0.020 2 932 288 88 ARG HB3 H 2.110 0.020 2 933 288 88 ARG HG2 H 1.160 0.020 1 934 288 88 ARG HG3 H 1.160 0.020 1 935 288 88 ARG HD2 H 3.060 0.020 2 936 288 88 ARG HD3 H 3.190 0.020 2 937 288 88 ARG C C 173.800 0.3 1 938 288 88 ARG CA C 56.000 0.3 1 939 288 88 ARG CB C 31.000 0.3 1 940 288 88 ARG CG C 25.400 0.3 1 941 288 88 ARG CD C 42.947 0.3 1 942 288 88 ARG N N 111.075 0.3 1 943 289 89 GLY H H 8.540 0.020 1 944 289 89 GLY HA2 H 4.110 0.020 2 945 289 89 GLY HA3 H 4.300 0.020 2 946 289 89 GLY C C 174.000 0.3 1 947 289 89 GLY CA C 44.900 0.3 1 948 289 89 GLY N N 105.011 0.3 1 949 290 90 GLY H H 8.172 0.020 1 950 290 90 GLY HA2 H 4.120 0.020 2 951 290 90 GLY HA3 H 4.680 0.020 2 952 290 90 GLY C C 173.400 0.3 1 953 290 90 GLY CA C 44.600 0.3 1 954 290 90 GLY N N 105.652 0.3 1 955 291 91 ILE H H 9.396 0.020 1 956 291 91 ILE HA H 4.930 0.020 1 957 291 91 ILE HB H 1.760 0.020 1 958 291 91 ILE HG12 H 1.530 0.020 1 959 291 91 ILE HG13 H 1.530 0.020 1 960 291 91 ILE HG2 H 0.850 0.020 1 961 291 91 ILE HD1 H 0.820 0.020 1 962 291 91 ILE C C 175.400 0.3 1 963 291 91 ILE CA C 60.500 0.3 1 964 291 91 ILE CB C 40.912 0.3 1 965 291 91 ILE CG1 C 27.700 0.3 1 966 291 91 ILE CG2 C 17.200 0.3 1 967 291 91 ILE CD1 C 13.400 0.3 1 968 291 91 ILE N N 126.175 0.3 1 969 292 92 VAL H H 9.432 0.020 1 970 292 92 VAL HA H 4.960 0.020 1 971 292 92 VAL HB H 1.610 0.020 1 972 292 92 VAL HG1 H 1.110 0.020 1 973 292 92 VAL HG2 H 0.340 0.020 1 974 292 92 VAL C C 173.100 0.3 1 975 292 92 VAL CA C 57.800 0.3 1 976 292 92 VAL CB C 34.350 0.3 1 977 292 92 VAL CG1 C 19.300 0.3 1 978 292 92 VAL CG2 C 22.300 0.3 1 979 292 92 VAL N N 127.800 0.3 1 980 293 93 SER H H 8.620 0.020 1 981 293 93 SER HA H 5.380 0.020 1 982 293 93 SER HB2 H 3.400 0.020 2 983 293 93 SER HB3 H 3.660 0.020 2 984 293 93 SER C C 173.300 0.3 1 985 293 93 SER CA C 56.700 0.3 1 986 293 93 SER CB C 66.000 0.3 1 987 293 93 SER N N 120.970 0.3 1 988 294 94 GLN H H 8.400 0.020 1 989 294 94 GLN HA H 4.250 0.020 1 990 294 94 GLN HB2 H 1.890 0.020 2 991 294 94 GLN HB3 H 1.990 0.020 2 992 294 94 GLN HG2 H 1.750 0.020 2 993 294 94 GLN HG3 H 2.010 0.020 2 994 294 94 GLN HE21 H 6.792 0.020 1 995 294 94 GLN HE22 H 7.941 0.020 1 996 294 94 GLN C C 175.600 0.3 1 997 294 94 GLN CA C 56.200 0.3 1 998 294 94 GLN CB C 30.700 0.3 1 999 294 94 GLN CG C 34.300 0.3 1 1000 294 94 GLN N N 122.400 0.3 1 1001 294 94 GLN NE2 N 114.611 0.3 1 1002 295 95 VAL H H 8.584 0.020 1 1003 295 95 VAL HA H 4.110 0.020 1 1004 295 95 VAL HB H 1.700 0.020 1 1005 295 95 VAL HG1 H 0.750 0.020 1 1006 295 95 VAL HG2 H 0.730 0.020 1 1007 295 95 VAL C C 175.500 0.3 1 1008 295 95 VAL CA C 61.400 0.3 1 1009 295 95 VAL CB C 33.600 0.3 1 1010 295 95 VAL CG1 C 21.000 0.3 1 1011 295 95 VAL CG2 C 20.600 0.3 1 1012 295 95 VAL N N 124.450 0.3 1 1013 296 96 LYS H H 8.504 0.020 1 1014 296 96 LYS HA H 4.350 0.020 1 1015 296 96 LYS HB2 H 1.670 0.020 1 1016 296 96 LYS HB3 H 1.670 0.020 1 1017 296 96 LYS HG2 H 1.380 0.020 1 1018 296 96 LYS HG3 H 1.380 0.020 1 1019 296 96 LYS HD2 H 1.570 0.020 1 1020 296 96 LYS HD3 H 1.570 0.020 1 1021 296 96 LYS HE2 H 2.906 0.020 2 1022 296 96 LYS HE3 H 2.897 0.020 2 1023 296 96 LYS C C 175.800 0.3 1 1024 296 96 LYS CA C 55.700 0.3 1 1025 296 96 LYS CB C 32.300 0.3 1 1026 296 96 LYS CG C 24.700 0.3 1 1027 296 96 LYS CD C 28.900 0.3 1 1028 296 96 LYS CE C 42.226 0.3 1 1029 296 96 LYS N N 126.326 0.3 1 1030 297 97 VAL H H 8.033 0.020 1 1031 297 97 VAL HA H 4.280 0.020 1 1032 297 97 VAL HB H 1.810 0.020 1 1033 297 97 VAL HG1 H 0.680 0.020 1 1034 297 97 VAL HG2 H 0.670 0.020 1 1035 297 97 VAL CA C 59.500 0.3 1 1036 297 97 VAL CB C 32.600 0.3 1 1037 297 97 VAL CG1 C 20.800 0.3 1 1038 297 97 VAL CG2 C 20.800 0.3 1 1039 297 97 VAL N N 123.000 0.3 1 1040 298 98 PRO HA H 4.310 0.020 1 1041 298 98 PRO HB2 H 2.180 0.020 2 1042 298 98 PRO HB3 H 1.800 0.020 2 1043 298 98 PRO HG2 H 1.850 0.020 2 1044 298 98 PRO HG3 H 1.930 0.020 2 1045 298 98 PRO HD2 H 3.500 0.020 2 1046 298 98 PRO HD3 H 3.680 0.020 2 1047 298 98 PRO C C 176.600 0.3 1 1048 298 98 PRO CA C 63.100 0.3 1 1049 298 98 PRO CB C 32.100 0.3 1 1050 298 98 PRO CG C 27.400 0.3 1 1051 298 98 PRO CD C 51.000 0.3 1 1052 299 99 LYS H H 8.270 0.020 1 1053 299 99 LYS HA H 4.300 0.020 1 1054 299 99 LYS HB2 H 1.823 0.020 2 1055 299 99 LYS HB3 H 1.670 0.020 2 1056 299 99 LYS HG2 H 1.418 0.020 2 1057 299 99 LYS HG3 H 1.373 0.020 2 1058 299 99 LYS HD2 H 1.568 0.020 1 1059 299 99 LYS HD3 H 1.568 0.020 1 1060 299 99 LYS HE2 H 2.905 0.020 2 1061 299 99 LYS HE3 H 2.857 0.020 2 1062 299 99 LYS CA C 56.300 0.3 1 1063 299 99 LYS CB C 32.167 0.3 1 1064 299 99 LYS CG C 24.612 0.3 1 1065 299 99 LYS CD C 28.781 0.3 1 1066 299 99 LYS CE C 42.100 0.3 1 1067 299 99 LYS N N 121.600 0.3 1 1068 300 100 LYS H H 8.270 0.020 1 1069 300 100 LYS HA H 4.300 0.020 1 1070 300 100 LYS HB2 H 1.730 0.020 2 1071 300 100 LYS HB3 H 1.698 0.020 2 1072 300 100 LYS HG2 H 1.333 0.020 2 1073 300 100 LYS HG3 H 1.373 0.020 2 1074 300 100 LYS HD2 H 1.580 0.020 2 1075 300 100 LYS HD3 H 1.568 0.020 2 1076 300 100 LYS HE2 H 2.953 0.020 2 1077 300 100 LYS HE3 H 2.983 0.020 2 1078 300 100 LYS C C 176.300 0.3 1 1079 300 100 LYS CA C 56.200 0.3 1 1080 300 100 LYS CB C 33.200 0.3 1 1081 300 100 LYS CG C 24.511 0.3 1 1082 300 100 LYS CD C 28.781 0.3 1 1083 300 100 LYS CE C 42.100 0.3 1 1084 300 100 LYS N N 121.600 0.3 1 1085 301 101 ILE H H 8.140 0.020 1 1086 301 101 ILE HA H 4.930 0.020 1 1087 301 101 ILE HB H 1.756 0.020 1 1088 301 101 ILE HG12 H 1.093 0.020 2 1089 301 101 ILE HG13 H 1.122 0.020 2 1090 301 101 ILE HG2 H 0.770 0.020 1 1091 301 101 ILE HD1 H 0.800 0.020 1 1092 301 101 ILE CA C 60.900 0.3 1 1093 301 101 ILE CB C 41.035 0.3 1 1094 301 101 ILE CG1 C 27.200 0.3 1 1095 301 101 ILE CG2 C 17.600 0.3 1 1096 301 101 ILE CD1 C 12.900 0.3 1 1097 301 101 ILE N N 122.500 0.3 1 1098 302 102 SER H H 8.269 0.020 1 1099 302 102 SER HA H 4.408 0.020 1 1100 302 102 SER HB2 H 3.830 0.020 2 1101 302 102 SER HB3 H 3.745 0.020 2 1102 302 102 SER C C 173.000 0.3 1 1103 302 102 SER CA C 58.200 0.3 1 1104 302 102 SER CB C 63.887 0.3 1 1105 302 102 SER N N 114.296 0.3 1 1106 303 103 PHE H H 7.998 0.020 1 1107 303 103 PHE HA H 4.656 0.020 1 1108 303 103 PHE HB2 H 2.665 0.020 2 1109 303 103 PHE HB3 H 2.493 0.020 2 1110 303 103 PHE HD1 H 7.209 0.020 3 1111 303 103 PHE HD2 H 7.205 0.020 3 1112 303 103 PHE HE1 H 7.217 0.020 3 1113 303 103 PHE HE2 H 7.242 0.020 3 1114 303 103 PHE HZ H 7.298 0.020 1 1115 303 103 PHE CA C 52.700 0.3 1 1116 303 103 PHE CB C 39.427 0.3 1 1117 303 103 PHE CD1 C 131.285 0.3 1 1118 303 103 PHE CD2 C 131.306 0.3 1 1119 303 103 PHE CE1 C 131.103 0.3 1 1120 303 103 PHE CE2 C 131.436 0.3 1 1121 303 103 PHE CZ C 131.159 0.3 1 1122 303 103 PHE N N 123.025 0.3 1 1123 304 104 LYS HA H 4.290 0.020 1 1124 304 104 LYS HB2 H 1.682 0.020 2 1125 304 104 LYS HB3 H 1.727 0.020 2 1126 304 104 LYS HG2 H 1.375 0.020 2 1127 304 104 LYS HG3 H 1.346 0.020 2 1128 304 104 LYS HD2 H 1.560 0.020 2 1129 304 104 LYS HD3 H 1.581 0.020 2 1130 304 104 LYS HE2 H 3.033 0.020 1 1131 304 104 LYS HE3 H 3.033 0.020 1 1132 304 104 LYS C C 176.000 0.3 1 1133 304 104 LYS CA C 56.200 0.3 1 1134 304 104 LYS CB C 33.300 0.3 1 1135 304 104 LYS CG C 24.578 0.3 1 1136 304 104 LYS CD C 29.100 0.3 1 1137 304 104 LYS CE C 42.000 0.3 1 1138 305 105 SER H H 8.168 0.020 1 1139 305 105 SER HA H 4.410 0.020 1 1140 305 105 SER HB2 H 3.820 0.020 1 1141 305 105 SER HB3 H 3.820 0.020 1 1142 305 105 SER C C 173.900 0.3 1 1143 305 105 SER CA C 58.100 0.3 1 1144 305 105 SER CB C 63.900 0.3 1 1145 305 105 SER N N 117.130 0.3 1 1146 306 106 LEU H H 8.214 0.020 1 1147 306 106 LEU HA H 4.600 0.020 1 1148 306 106 LEU HB2 H 1.527 0.020 2 1149 306 106 LEU HB3 H 1.554 0.020 2 1150 306 106 LEU HG H 1.528 0.020 1 1151 306 106 LEU HD1 H 0.790 0.020 1 1152 306 106 LEU HD2 H 0.779 0.020 1 1153 306 106 LEU CA C 53.200 0.3 1 1154 306 106 LEU CB C 41.873 0.3 1 1155 306 106 LEU CG C 27.363 0.3 1 1156 306 106 LEU CD1 C 23.823 0.3 1 1157 306 106 LEU CD2 C 24.000 0.3 1 1158 306 106 LEU N N 125.211 0.3 1 1159 307 107 PRO HA H 4.380 0.020 1 1160 307 107 PRO HB2 H 2.280 0.020 2 1161 307 107 PRO HB3 H 1.900 0.020 2 1162 307 107 PRO HG2 H 1.969 0.020 2 1163 307 107 PRO HG3 H 2.056 0.020 2 1164 307 107 PRO HD2 H 3.807 0.020 2 1165 307 107 PRO HD3 H 3.596 0.020 2 1166 307 107 PRO C C 176.700 0.3 1 1167 307 107 PRO CA C 63.200 0.3 1 1168 307 107 PRO CB C 32.000 0.3 1 1169 307 107 PRO CG C 27.400 0.3 1 1170 307 107 PRO CD C 50.506 0.3 1 1171 308 108 ALA H H 8.318 0.020 1 1172 308 108 ALA HA H 4.260 0.020 1 1173 308 108 ALA HB H 1.380 0.020 1 1174 308 108 ALA C C 177.900 0.3 1 1175 308 108 ALA CA C 52.800 0.3 1 1176 308 108 ALA CB C 19.200 0.3 1 1177 308 108 ALA N N 123.975 0.3 1 1178 309 109 SER H H 8.150 0.020 1 1179 309 109 SER HA H 4.380 0.020 1 1180 309 109 SER HB2 H 3.840 0.020 1 1181 309 109 SER HB3 H 3.840 0.020 1 1182 309 109 SER C C 174.300 0.3 1 1183 309 109 SER CA C 58.200 0.3 1 1184 309 109 SER CB C 63.800 0.3 1 1185 309 109 SER N N 114.167 0.3 1 1186 310 110 LEU H H 8.185 0.020 1 1187 310 110 LEU HA H 4.400 0.020 1 1188 310 110 LEU HB2 H 1.617 0.020 2 1189 310 110 LEU HB3 H 1.620 0.020 2 1190 310 110 LEU HG H 1.109 0.020 1 1191 310 110 LEU HD1 H 0.910 0.020 1 1192 310 110 LEU HD2 H 0.860 0.020 1 1193 310 110 LEU C C 176.900 0.3 1 1194 310 110 LEU CA C 55.300 0.3 1 1195 310 110 LEU CB C 42.312 0.3 1 1196 310 110 LEU CG C 27.222 0.3 1 1197 310 110 LEU CD1 C 24.900 0.3 1 1198 310 110 LEU CD2 C 23.600 0.3 1 1199 310 110 LEU N N 123.985 0.3 1 1200 311 111 VAL H H 7.989 0.020 1 1201 311 111 VAL HA H 4.130 0.020 1 1202 311 111 VAL HB H 2.070 0.020 1 1203 311 111 VAL HG1 H 0.930 0.020 1 1204 311 111 VAL HG2 H 0.910 0.020 1 1205 311 111 VAL C C 175.100 0.3 1 1206 311 111 VAL CA C 62.200 0.3 1 1207 311 111 VAL CB C 32.900 0.3 1 1208 311 111 VAL CG1 C 21.200 0.3 1 1209 311 111 VAL CG2 C 20.700 0.3 1 1210 311 111 VAL N N 120.941 0.3 1 1211 312 112 GLU H H 7.933 0.020 1 1212 312 112 GLU HA H 4.100 0.020 1 1213 312 112 GLU HB2 H 1.871 0.020 2 1214 312 112 GLU HB3 H 1.755 0.020 2 1215 312 112 GLU HG2 H 2.027 0.020 2 1216 312 112 GLU HG3 H 2.009 0.020 2 1217 312 112 GLU CA C 58.000 0.3 1 1218 312 112 GLU CB C 30.206 0.3 1 1219 312 112 GLU CG C 36.000 0.3 1 1220 312 112 GLU N N 129.750 0.3 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 400 _T1_coherence_type Iz _T1_value_units s _Mol_system_component_name 'First Catalytic Cysteine Half-domain' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 PHE N 2.596 0.073 2 3 GLY N 2.528 0.08 3 4 GLU N 2.182 0.032 4 5 GLU N 2.205 0.023 5 6 MET N 2.204 0.052 6 7 VAL N 1.99 0.015 7 8 LEU N 2.103 0.018 8 9 THR N 2.377 0.063 9 10 ASP N 2.439 0.074 10 11 SER N 2.628 0.167 11 12 ASN N 2.701 0.166 12 13 GLY N 2.589 0.115 13 14 GLU N 2.373 0.043 14 15 GLN N 2.029 0.02 15 17 LEU N 2.201 0.023 16 18 SER N 2.11 0.022 17 19 ALA N 2.208 0.024 18 20 MET N 2.072 0.017 19 21 VAL N 2.264 0.018 20 22 SER N 2.278 0.022 21 23 MET N 2.054 0.035 22 24 VAL N 2.084 0.013 23 25 THR N 2.225 0.019 24 26 LYS N 2.38 0.064 25 27 ASP N 2.135 0.061 26 28 ASN N 2.055 0.019 27 30 GLY N 2.238 0.016 28 31 VAL N 2.199 0.11 29 32 VAL N 2.23 0.03 30 33 THR N 2.295 0.035 31 34 CYS N 2.343 0.044 32 35 LEU N 2.177 0.019 33 36 ASP N 2.059 0.023 34 37 GLU N 2.086 0.019 35 38 ALA N 2.082 0.014 36 39 ARG N 2.239 0.056 37 40 HIS N 2.263 0.049 38 41 GLY N 2.369 0.031 39 42 PHE N 2.392 0.151 40 43 GLU N 2.15 0.035 41 44 THR N 2.256 0.024 42 45 GLY N 2.067 0.013 43 46 ASP N 1.363 0.009 44 48 VAL N 2.168 0.021 45 49 SER N 2.282 0.026 46 50 PHE N 2.26 0.029 47 51 SER N 2.296 0.017 48 53 VAL N 2.166 0.011 49 54 GLN N 2.066 0.066 50 55 GLY N 2.642 0.041 51 56 MET N 2.239 0.026 52 57 ILE N 2.072 0.011 53 58 GLN N 2.278 0.022 54 59 LEU N 2.112 0.021 55 60 ASN N 2.116 0.019 56 61 GLY N 2.32 0.03 57 62 CYS N 2.243 0.014 58 63 GLN N 2.351 0.034 59 65 MET N 2.185 0.025 60 66 GLU N 2.19 0.019 61 67 ILE N 2.036 0.011 62 68 LYS N 2.133 0.033 63 69 VAL N 2.166 0.021 64 70 LEU N 2.407 0.057 65 71 GLY N 2.075 0.024 66 73 TYR N 2.41 0.031 67 74 THR N 2.468 0.036 68 75 PHE N 2.247 0.018 69 76 SER N 2.282 0.026 70 77 ILE N 2.111 0.028 71 78 CYS N 2.18 0.046 72 79 ASP N 2.312 0.035 73 80 THR N 2.464 0.022 74 81 SER N 2.513 0.02 75 82 ASN N 2.407 0.091 76 83 PHE N 2.307 0.02 77 84 SER N 2.105 0.027 78 85 ASP N 2.02 0.024 79 86 TYR N 2.264 0.016 80 87 ILE N 2.084 0.023 81 88 ARG N 2.142 0.008 82 89 GLY N 2.204 0.018 83 90 GLY N 2.179 0.02 84 91 ILE N 2.278 0.022 85 92 VAL N 2.282 0.024 86 93 SER N 2.322 0.018 87 94 GLN N 2.166 0.03 88 95 VAL N 2.137 0.011 89 96 LYS N 2.241 0.018 90 97 VAL N 1.936 0.01 91 99 LYS N 2.286 0.037 92 101 ILE N 2.306 0.051 93 103 PHE N 1.977 0.02 94 105 SER N 2.502 0.168 95 106 LEU N 2.07 0.047 96 108 ALA N 2.092 0.06 97 109 SER N 2.221 0.113 98 110 LEU N 1.944 0.056 99 111 VAL N 1.448 0.042 100 112 GLU N 1.038 0.002 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 400 _T2_coherence_type I(+,-) _T2_value_units s _Mol_system_component_name 'First Catalytic Cysteine Half-domain' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 2 PHE N 5.602 0.054 . . 2 3 GLY N 4.864 0.089 . . 3 4 GLU N 5.928 0.08 . . 4 5 GLU N 4.697 0.034 . . 5 6 MET N 7.311 0.207 . . 6 7 VAL N 4.627 0.031 . . 7 8 LEU N 3.805 0.077 . . 8 9 THR N 4.121 0.057 . . 9 10 ASP N 6.38 0.061 . . 10 11 SER N 5.836 0.073 . . 11 12 ASN N 6.315 0.199 . . 12 13 GLY N 4.692 0.2 . . 13 14 GLU N 5.227 0.027 . . 14 15 GLN N 20.504 1.663 . . 15 17 LEU N 9.64 0.128 . . 16 18 SER N 10.829 0.074 . . 17 19 ALA N 10.798 0.067 . . 18 20 MET N 10.76 0.053 . . 19 21 VAL N 9.63 0.069 . . 20 22 SER N 12.359 0.266 . . 21 23 MET N 12.61 0.076 . . 22 24 VAL N 12.342 0.104 . . 23 25 THR N 11.581 0.1 . . 24 26 LYS N 7.098 0.107 . . 25 27 ASP N 8.858 0.123 . . 26 28 ASN N 9.863 0.074 . . 27 30 GLY N 11.795 0.122 . . 28 31 VAL N 12.288 0.373 . . 29 32 VAL N 11.126 0.08 . . 30 33 THR N 12.114 0.088 . . 31 34 CYS N 10.571 0.151 . . 32 35 LEU N 10.775 0.161 . . 33 36 ASP N 12.331 0.049 . . 34 37 GLU N 20.398 0.253 . . 35 38 ALA N 11.58 0.158 . . 36 39 ARG N 11.332 0.09 . . 37 40 HIS N 13.118 0.139 . . 38 41 GLY N 12.97 0.085 . . 39 43 GLU N 12.279 0.193 . . 40 44 THR N 10.976 0.086 . . 41 45 GLY N 12.948 0.042 . . 42 46 ASP N 7.839 0.344 . . 43 48 VAL N 10.974 0.136 . . 44 49 SER N 10.435 0.24 . . 45 50 PHE N 11.242 0.074 . . 46 51 SER N 10.111 0.081 . . 47 52 GLU N 9.668 0.08 . . 48 53 VAL N 11.723 0.04 . . 49 54 GLN N 3.701 0.067 . . 50 55 GLY N 11.104 0.153 . . 51 56 MET N 10.416 0.192 . . 52 57 ILE N 11.472 0.045 . . 53 58 GLN N 10.786 0.142 . . 54 59 LEU N 11.346 0.07 . . 55 60 ASN N 11.656 0.122 . . 56 61 GLY N 10.598 0.189 . . 57 62 CYS N 10.74 0.105 . . 58 63 GLN N 11.071 0.104 . . 59 65 MET N 11.269 0.135 . . 60 66 GLU N 10.01 0.179 . . 61 67 ILE N 11.766 0.117 . . 62 68 LYS N 12.559 0.145 . . 63 69 VAL N 11.522 0.069 . . 64 70 LEU N 10.834 0.373 . . 65 71 GLY N 9.153 0.337 . . 66 73 TYR N 13.534 1.078 . . 67 74 THR N 12.096 0.47 . . 68 75 PHE N 16.078 0.144 . . 69 76 SER N 11.994 0.165 . . 70 77 ILE N 11.579 0.139 . . 71 78 CYS N 11.521 0.327 . . 72 79 ASP N 11.931 0.101 . . 73 80 THR N 11.269 0.131 . . 74 81 SER N 11.825 0.088 . . 75 82 ASN N 4.87 0.045 . . 76 83 PHE N 11.277 0.054 . . 77 84 SER N 11.551 0.119 . . 78 85 ASP N 11.109 0.102 . . 79 86 TYR N 11.053 0.086 . . 80 87 ILE N 11.08 0.11 . . 81 88 ARG N 10.301 0.054 . . 82 89 GLY N 10.993 0.057 . . 83 90 GLY N 10.821 0.1 . . 84 91 ILE N 10.239 0.049 . . 85 92 VAL N 10.63 0.144 . . 86 93 SER N 11.636 0.129 . . 87 94 GLN N 8.245 0.108 . . 88 95 VAL N 9.033 0.095 . . 89 96 LYS N 9.342 0.179 . . 90 97 VAL N 6.788 0.046 . . 91 99 LYS N 5.408 0.038 . . 92 101 ILE N 6.229 0.089 . . 93 103 PHE N 5.51 0.238 . . 94 105 SER N 5.696 0.127 . . 95 106 LEU N 3.292 0.035 . . 96 108 ALA N 3.857 0.05 . . 97 109 SER N 2.953 0.027 . . 98 110 LEU N 3.061 0.061 . . 99 112 GLU N 1.217 0.243 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 400 _Mol_system_component_name 'First Catalytic Cysteine Half-domain' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 PHE -0.921 0.07 3 GLY -1.805 0.051 4 GLU -0.465 0.028 5 GLU -0.374 0.389 6 MET 0.231 0.068 7 VAL 0.081 0.161 8 LEU -1.505 0.057 9 THR -1.568 0.096 10 ASP -0.557 0.029 11 SER -0.656 0.12 12 ASN -0.7 0.078 13 GLY -0.454 0.077 14 GLU -0.315 0.037 15 GLN 0.146 0.03 17 LEU 0.477 0.039 18 SER 0.565 0.038 19 ALA 0.666 0.033 20 MET 0.691 0.029 21 VAL 0.546 0.027 22 SER 0.664 0.042 23 MET 0.675 0.025 24 VAL 0.688 0.027 25 THR 0.73 0.03 26 LYS -0.259 0.024 27 ASP 0.283 0.035 28 ASN 0.726 0.02 30 GLY 0.713 0.025 31 VAL 0.412 0.026 32 VAL 0.742 0.034 33 THR 0.762 0.031 34 CYS 0.708 0.033 35 LEU 0.506 0.023 36 ASP 0.328 0.03 37 GLU 0.559 0.049 38 ALA 0.529 0.032 39 ARG 0.519 0.022 40 HIS 0.619 0.058 41 GLY 0.674 0.026 43 GLU 0.697 0.031 44 THR 0.705 0.023 45 GLY 0.668 0.035 46 ASP -2.262 0.027 48 VAL 0.707 0.033 49 SER 0.695 0.026 50 PHE 0.629 0.033 51 SER 0.717 0.023 52 GLU 0.699 0.025 53 VAL 0.674 0.024 54 GLN -1.02 0.144 55 GLY 0.759 0.035 56 MET 0.682 0.031 57 ILE 0.691 0.021 58 GLN 0.635 0.019 59 LEU 0.722 0.023 60 ASN 0.69 0.021 61 GLY 0.666 0.032 62 CYS 0.671 0.017 63 GLN 0.661 0.021 65 MET 0.694 0.037 66 GLU 0.641 0.019 67 ILE 0.379 0.024 68 LYS 0.596 0.028 69 VAL 0.736 0.032 70 LEU 0.739 0.058 71 GLY 0.705 0.02 73 TYR 0.801 0.079 74 THR 0.662 0.034 75 PHE 0.669 0.035 76 SER 0.724 0.037 77 ILE 0.71 0.033 78 CYS 0.667 0.036 79 ASP 0.723 0.024 80 THR 0.744 0.037 81 SER 0.663 0.023 82 ASN -0.889 0.053 83 PHE 0.64 0.021 84 SER 0.647 0.028 85 ASP 0.669 0.013 86 TYR 0.718 0.031 87 ILE 0.717 0.033 88 ARG 0.711 0.019 89 GLY 0.676 0.023 90 GLY 0.665 0.024 91 ILE 0.677 0.032 92 VAL 0.655 0.031 93 SER 0.718 0.03 94 GLN -0.038 0.026 95 VAL 0.467 0.018 96 LYS 0.489 0.027 97 VAL 0.081 0.02 99 LYS 0.22 0.075 101 ILE -0.218 0.089 103 PHE 0.036 0.073 105 SER 0.678 0.024 108 ALA -0.29 0.02 109 SER -3.321 0.083 110 LEU -2.53 0.056 111 VAL -2.457 0.177 112 GLU -2.306 0.023 stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Mol_system_component_name 'First Catalytic Cysteine Half-domain' _Tau_e_value_units . _Tau_s_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 17 LEU N . 0.762 0.017 . . . . . . . . . . . . 18 SER N . 0.82 0.012 . . . . . . . . . . . . 19 ALA N . 0.882 0.011 . . . . . . . . . . . . 20 MET N . 0.838 0.009 . . . . . . . . . . . . 21 VAL N . 0.861 0.01 . . . . . . . . . . . . 22 SER N . 0.993 0.014 . . . . . . . . . . . . 23 MET N . 0.993 0.007 . . . . . . . . . . . . 24 VAL N . 0.943 0.01 . . . . . . . . . . . . 25 THR N . 0.871 0.011 . . . . . . . . . . . . 26 LYS N . 0.067 0.037 . . . . . . . . . . . . 27 ASP N . 0.709 0.023 . . . . . . . . . . . . 28 ASN N . 0.856 0.006 . . . . . . . . . . . . 30 GLY N . 0.973 0.008 . . . . . . . . . . . . 31 VAL N . 0.854 0.011 . . . . . . . . . . . . 32 VAL N . 0.802 0.016 . . . . . . . . . . . . 33 THR N . 0.967 0.013 . . . . . . . . . . . . 34 CYS N . 0.917 0.02 . . . . . . . . . . . . 35 LEU N . 0.841 0.01 . . . . . . . . . . . . 36 ASP N . 0.788 0.018 . . . . . . . . . . . . 37 GLU N . 0.887 0.029 . . . . . . . . . . . . 38 ALA N . 0.899 0.009 . . . . . . . . . . . . 39 ARG N . 0.856 0.015 . . . . . . . . . . . . 40 HIS N . 0.91 0.028 . . . . . . . . . . . . 41 GLY N . 0.89 0.025 . . . . . . . . . . . . 43 GLU N . 0.873 0.015 . . . . . . . . . . . . 44 THR N . 0.957 0.008 . . . . . . . . . . . . 45 GLY N . 0.988 0.006 . . . . . . . . . . . . 46 ASP N . 0.126 0.006 . . . . . . . . . . . . 48 VAL N . 0.88 0.012 . . . . . . . . . . . . 49 SER N . 0.916 0.012 . . . . . . . . . . . . 50 PHE N . 0.895 0.011 . . . . . . . . . . . . 51 SER N . 0.916 0.007 . . . . . . . . . . . . 53 VAL N . 0.967 0.005 . . . . . . . . . . . . 54 GLN N . 0.011 0.01 . . . . . . . . . . . . 55 GLY N . 1 0 . . . . . . . . . . . . 56 MET N . 0.901 0.013 . . . . . . . . . . . . 57 ILE N . 0.916 0.005 . . . . . . . . . . . . 58 GLN N . 0.844 0.014 . . . . . . . . . . . . 59 LEU N . 0.904 0.006 . . . . . . . . . . . . 60 ASN N . 0.9 0.012 . . . . . . . . . . . . 61 GLY N . 0.828 0.02 . . . . . . . . . . . . 62 CYS N . 0.925 0.008 . . . . . . . . . . . . 63 GLN N . 0.933 0.011 . . . . . . . . . . . . 65 MET N . 0.904 0.014 . . . . . . . . . . . . 66 GLU N . 0.867 0.009 . . . . . . . . . . . . 67 ILE N . 0.825 0.009 . . . . . . . . . . . . 68 LYS N . 0.944 0.01 . . . . . . . . . . . . 69 VAL N . 0.842 0.009 . . . . . . . . . . . . 70 LEU N . 0.9 0.04 . . . . . . . . . . . . 71 GLY N . 0.835 0.011 . . . . . . . . . . . . 73 TYR N . 0.996 0.011 . . . . . . . . . . . . 74 THR N . 0.836 0.031 . . . . . . . . . . . . 75 PHE N . 1 0 . . . . . . . . . . . . 76 SER N . 0.845 0.027 . . . . . . . . . . . . 77 ILE N . 0.878 0.014 . . . . . . . . . . . . 78 CYS N . 0.919 0.02 . . . . . . . . . . . . 79 ASP N . 1 0 . . . . . . . . . . . . 80 THR N . 0.963 0.038 . . . . . . . . . . . . 81 SER N . 1 0 . . . . . . . . . . . . 82 ASN N . 0.003 0.005 . . . . . . . . . . . . 83 PHE N . 0.926 0.009 . . . . . . . . . . . . 84 SER N . 0.847 0.013 . . . . . . . . . . . . 85 ASP N . 0.813 0.01 . . . . . . . . . . . . 86 TYR N . 0.911 0.01 . . . . . . . . . . . . 87 ILE N . 0.905 0.011 . . . . . . . . . . . . 88 ARG N . 0.893 0.005 . . . . . . . . . . . . 89 GLY N . 0.915 0.008 . . . . . . . . . . . . 90 GLY N . 0.868 0.01 . . . . . . . . . . . . 91 ILE N . 0.911 0.008 . . . . . . . . . . . . 92 VAL N . 0.913 0.012 . . . . . . . . . . . . 93 SER N . 0.942 0.011 . . . . . . . . . . . . stop_ save_