data_6233 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; (poly)ubiquitin-binding region of S5a ; _BMRB_accession_number 6233 _BMRB_flat_file_name bmr6233.str _Entry_type original _Submission_date 2004-06-10 _Accession_date 2004-06-11 _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 Wang Qinghua . . 2 Walters Kylie J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 520 "13C chemical shifts" 417 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-03-21 update author 'modify the sequence' 2004-11-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Chemical shift assignments of the (poly)ubiquitin-binding region of the proteasome subunit S5a ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Qinghua . . 2 Walters Kylie J. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 30 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 231 _Page_last 232 _Year 2004 _Details . loop_ _Keyword (poly)ubiquitin-binding S5a stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '(poly)ubiquitin-binding region of the proteasome subunit S5a' _Abbreviation_common S5a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label S5a $S5a stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S5a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '(poly)ubiquitin-binding region of S5a' _Abbreviation_common S5a _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; MLGLGASDFEFGVDPSADPE LALALRVSMEEQRQRQEEEA RRAAAASAAEAGIATTGTED SDDALLKMTISQQEFGRTGL PDLSSMTEEEQIAYAMQMSL QGAEFGQAESA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 196 MET 2 197 LEU 3 198 GLY 4 199 LEU 5 200 GLY 6 201 ALA 7 202 SER 8 203 ASP 9 204 PHE 10 205 GLU 11 206 PHE 12 207 GLY 13 208 VAL 14 209 ASP 15 210 PRO 16 211 SER 17 212 ALA 18 213 ASP 19 214 PRO 20 215 GLU 21 216 LEU 22 217 ALA 23 218 LEU 24 219 ALA 25 220 LEU 26 221 ARG 27 222 VAL 28 223 SER 29 224 MET 30 225 GLU 31 226 GLU 32 227 GLN 33 228 ARG 34 229 GLN 35 230 ARG 36 231 GLN 37 232 GLU 38 233 GLU 39 234 GLU 40 235 ALA 41 236 ARG 42 237 ARG 43 238 ALA 44 239 ALA 45 240 ALA 46 241 ALA 47 242 SER 48 243 ALA 49 244 ALA 50 245 GLU 51 246 ALA 52 247 GLY 53 248 ILE 54 249 ALA 55 250 THR 56 251 THR 57 252 GLY 58 253 THR 59 254 GLU 60 255 ASP 61 256 SER 62 257 ASP 63 258 ASP 64 259 ALA 65 260 LEU 66 261 LEU 67 262 LYS 68 263 MET 69 264 THR 70 265 ILE 71 266 SER 72 267 GLN 73 268 GLN 74 269 GLU 75 270 PHE 76 271 GLY 77 272 ARG 78 273 THR 79 274 GLY 80 275 LEU 81 276 PRO 82 277 ASP 83 278 LEU 84 279 SER 85 280 SER 86 281 MET 87 282 THR 88 283 GLU 89 284 GLU 90 285 GLU 91 286 GLN 92 287 ILE 93 288 ALA 94 289 TYR 95 290 ALA 96 291 MET 97 292 GLN 98 293 MET 99 294 SER 100 295 LEU 101 296 GLN 102 297 GLY 103 298 ALA 104 299 GLU 105 300 PHE 106 301 GLY 107 302 GLN 108 303 ALA 109 304 GLU 110 305 SER 111 306 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1YX4 "Structure Of S5a Bound To Monoubiquitin Provides A Model For Polyubiquitin Recognition" 100.00 132 100.00 100.00 2.20e-70 PDB 1YX5 "Solution Structure Of S5a Uim-1UBIQUITIN COMPLEX" 100.00 132 100.00 100.00 2.20e-70 PDB 1YX6 "Solution Structure Of S5a Uim-2UBIQUITIN COMPLEX" 100.00 132 100.00 100.00 2.20e-70 PDB 2KDE "Nmr Structure Of Major S5a (196-306):k48 Linked Diubiquitin Species" 100.00 111 100.00 100.00 4.68e-69 PDB 2KDF "Nmr Structure Of Minor S5a (196-306):k48 Linked Diubiquitin Species" 100.00 111 100.00 100.00 4.68e-69 DBJ BAA97576 "pUb-R4 [Mus musculus]" 91.89 349 97.06 98.04 3.44e-59 DBJ BAA97577 "pUb-R5 [Mus musculus]" 53.15 260 98.31 98.31 2.27e-28 DBJ BAA97581 "pUb-R5 [Homo sapiens]" 53.15 268 100.00 100.00 3.20e-29 DBJ BAI45716 "proteasome (prosome, macropain) 26S subunit, non-ATPase, 4 [synthetic construct]" 100.00 377 100.00 100.00 1.56e-67 GB AAB54057 "antisecretory factor-1 [Homo sapiens]" 100.00 377 100.00 100.00 1.56e-67 GB AAB68598 "5Sa/antisecretory factor protein, partial [Homo sapiens]" 100.00 308 100.00 100.00 5.22e-68 GB AAC50433 "26S protease subunit S5a [Homo sapiens]" 100.00 377 100.00 100.00 1.56e-67 GB AAG09200 "26S proteasome subunit S5a [Rattus norvegicus]" 99.10 377 98.18 98.18 3.63e-65 GB AAH02365 "Proteasome (prosome, macropain) 26S subunit, non-ATPase, 4 [Homo sapiens]" 100.00 377 100.00 100.00 1.56e-67 PRF 2207223A "26S proteasome:SUBUNIT=5a" 100.00 377 99.10 99.10 1.07e-66 REF NP_001013616 "26S proteasome non-ATPase regulatory subunit 4 [Bos taurus]" 100.00 382 99.10 99.10 1.54e-66 REF NP_001038000 "26S proteasome non-ATPase regulatory subunit 4 [Sus scrofa]" 100.00 377 100.00 100.00 1.56e-67 REF NP_001098398 "26S proteasome non-ATPase regulatory subunit 4 [Ovis aries]" 100.00 377 100.00 100.00 1.68e-67 REF NP_001130032 "26S proteasome non-ATPase regulatory subunit 4 [Monodelphis domestica]" 99.10 377 97.27 99.09 9.25e-65 REF NP_001130036 "26S proteasome non-ATPase regulatory subunit 4 [Canis lupus familiaris]" 100.00 377 97.30 98.20 4.09e-65 SP P55036 "RecName: Full=26S proteasome non-ATPase regulatory subunit 4; AltName: Full=26S proteasome regulatory subunit RPN10; AltName: F" 100.00 377 100.00 100.00 1.56e-67 SP Q58DA0 "RecName: Full=26S proteasome non-ATPase regulatory subunit 4; AltName: Full=26S proteasome regulatory subunit RPN10 [Bos taurus" 100.00 382 99.10 99.10 1.54e-66 TPG DAA31643 "TPA: 26S proteasome non-ATPase regulatory subunit 4 [Bos taurus]" 100.00 382 99.10 99.10 1.54e-66 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S5a Human 9606 Eukaryota Metazoa Homo sapiens 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 $S5a 'recombinant technology' 'E. coli' Escherichia coli pET . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S5a 0.35 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample1 save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample1 save_ save_TOCSY-15N-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-15N-HSQC _Sample_label $sample1 save_ save_15N-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label $sample1 save_ save_15-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 15-NOESY _Sample_label $sample1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 15-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label TSP H 1 'methyl protons' ppm 0.00 external direct cylindrical external parallel 1.0 $citation1 $citation1 TSP C 13 'methyl protons' ppm 0.00 external indirect cylindrical external parallel 0.25146 $citation1 $citation1 TSP N 15 'methyl protons' ppm 0.00 external indirect cylindrical external parallel 0.10134 $citation1 $citation1 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_chemical_shfit_list1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_ref_1 _Mol_system_component_name S5a _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 MET H H 8.224 0.001 1 2 . 1 MET N N 121.226 0.000 1 3 . 1 MET CA C 55.799 0.000 1 4 . 1 MET HA H 4.444 0.003 1 5 . 1 MET C C 175.040 0.000 1 6 . 1 MET CB C 32.853 0.000 1 7 . 1 MET HB2 H 1.961 0.000 1 8 . 1 MET HB3 H 2.059 0.007 1 9 . 1 MET CG C 32.174 0.000 1 10 . 1 MET HG2 H 2.390 0.002 1 11 . 1 MET HG3 H 2.490 0.004 1 12 . 1 MET CE C 17.104 0.000 1 13 . 1 MET HE H 2.045 0.000 1 14 . 2 LEU H H 8.202 0.002 1 15 . 2 LEU N N 122.454 0.000 1 16 . 2 LEU CA C 55.415 0.000 1 17 . 2 LEU HA H 4.334 0.006 1 18 . 2 LEU C C 178.755 0.007 1 19 . 2 LEU CB C 42.493 0.000 1 20 . 2 LEU HB2 H 1.593 0.004 1 21 . 2 LEU HB3 H 1.661 0.004 1 22 . 2 LEU CD1 C 23.485 0.000 1 23 . 2 LEU HD1 H 0.846 0.006 1 24 . 2 LEU CD2 C 25.114 0.000 1 25 . 2 LEU HD2 H 0.907 0.002 1 26 . 3 GLY H H 8.352 0.003 1 27 . 3 GLY N N 109.165 0.000 1 28 . 3 GLY CA C 45.330 0.000 1 29 . 3 GLY HA2 H 3.936 0.005 1 30 . 3 GLY C C 170.998 0.000 1 31 . 4 LEU H H 8.082 0.002 1 32 . 4 LEU N N 121.424 0.000 1 33 . 4 LEU CA C 55.347 0.000 1 34 . 4 LEU HA H 4.340 0.008 1 35 . 4 LEU C C 179.258 0.019 1 36 . 4 LEU CB C 42.493 0.000 1 37 . 4 LEU HB2 H 1.625 0.001 1 38 . 4 LEU CD1 C 23.485 0.000 1 39 . 4 LEU HD1 H 0.871 0.000 1 40 . 4 LEU CD2 C 25.114 0.000 1 41 . 4 LEU HD2 H 0.905 0.000 1 42 . 5 GLY H H 8.535 0.002 1 43 . 5 GLY N N 109.802 0.000 1 44 . 5 GLY CA C 45.168 0.000 1 45 . 5 GLY HA2 H 3.937 0.000 1 46 . 5 GLY C C 170.434 0.009 1 47 . 6 ALA H H 8.118 0.001 1 48 . 6 ALA N N 123.478 0.000 1 49 . 6 ALA CA C 52.818 0.000 1 50 . 6 ALA HA H 4.321 0.005 1 51 . 6 ALA C C 179.419 0.004 1 52 . 6 ALA CB C 19.548 0.000 1 53 . 6 ALA HB H 1.389 0.004 1 54 . 7 SER H H 8.289 0.002 1 55 . 7 SER N N 114.265 0.000 1 56 . 7 SER CA C 58.520 0.000 1 57 . 7 SER HA H 4.422 0.002 1 58 . 7 SER C C 171.092 0.009 1 59 . 7 SER CB C 63.823 0.011 1 60 . 7 SER HB2 H 3.796 0.004 1 61 . 7 SER HB3 H 3.856 0.002 1 62 . 8 ASP H H 8.189 0.002 1 63 . 8 ASP N N 121.609 0.000 1 64 . 8 ASP CA C 54.675 0.000 1 65 . 8 ASP HA H 4.548 0.005 1 66 . 8 ASP C C 174.674 0.004 1 67 . 8 ASP CB C 41.271 0.000 1 68 . 8 ASP HB2 H 2.510 0.003 1 69 . 8 ASP HB3 H 2.578 0.005 1 70 . 9 PHE H H 7.976 0.002 1 71 . 9 PHE N N 119.372 0.000 1 72 . 9 PHE CA C 57.793 0.000 1 73 . 9 PHE HA H 4.550 0.005 1 74 . 9 PHE C C 174.267 0.006 1 75 . 9 PHE CB C 39.778 0.000 1 76 . 9 PHE HB2 H 2.915 0.003 1 77 . 9 PHE HB3 H 3.056 0.004 1 78 . 9 PHE HD1 H 7.162 0.004 1 79 . 9 PHE HE1 H 7.256 0.001 1 80 . 10 GLU H H 8.191 0.001 1 81 . 10 GLU N N 122.413 0.012 1 82 . 10 GLU CA C 56.750 0.000 1 83 . 10 GLU HA H 4.155 0.006 1 84 . 10 GLU C C 174.934 0.017 1 85 . 10 GLU CB C 27.422 0.000 1 86 . 10 GLU HB2 H 1.817 0.003 1 87 . 10 GLU CG C 36.248 0.000 1 88 . 10 GLU HG2 H 1.977 0.002 1 89 . 10 GLU HG3 H 2.068 0.005 1 90 . 11 PHE H H 8.151 0.003 1 91 . 11 PHE N N 120.233 0.000 1 92 . 11 PHE CA C 58.096 0.000 1 93 . 11 PHE HA H 4.563 0.007 1 94 . 11 PHE C C 175.518 0.002 1 95 . 11 PHE CB C 39.506 0.000 1 96 . 11 PHE HB2 H 3.034 0.007 1 97 . 11 PHE HB3 H 3.196 0.003 1 98 . 11 PHE HD1 H 7.256 0.004 1 99 . 11 PHE HE1 H 7.296 0.000 1 100 . 12 GLY H H 8.242 0.001 1 101 . 12 GLY N N 109.877 0.000 1 102 . 12 GLY CA C 45.332 0.000 1 103 . 12 GLY HA2 H 3.905 0.007 1 104 . 12 GLY C C 169.725 0.000 1 105 . 13 VAL H H 7.772 0.002 1 106 . 13 VAL N N 118.731 0.000 1 107 . 13 VAL CA C 61.733 0.000 1 108 . 13 VAL HA H 4.120 0.003 1 109 . 13 VAL C C 173.316 0.000 1 110 . 13 VAL CB C 33.396 0.000 1 111 . 13 VAL HB H 2.012 0.004 1 112 . 13 VAL CG1 C 20.769 0.000 1 113 . 13 VAL HG1 H 0.873 0.002 1 114 . 13 VAL CG2 C 21.313 0.000 1 115 . 13 VAL HG2 H 0.868 0.001 1 116 . 14 ASP H H 8.442 0.003 1 117 . 14 ASP N N 125.666 0.000 1 118 . 14 ASP CA C 51.597 0.000 1 119 . 14 ASP HA H 4.782 0.003 1 120 . 14 ASP C C 173.352 0.000 1 121 . 14 ASP CB C 41.679 0.000 1 122 . 14 ASP HB2 H 2.531 0.006 1 123 . 14 ASP HB3 H 2.792 0.012 1 124 . 15 PRO CA C 64.081 0.000 1 125 . 15 PRO HA H 4.364 0.005 1 126 . 15 PRO C C 177.659 0.000 1 127 . 15 PRO CB C 32.174 0.000 1 128 . 15 PRO HB2 H 1.993 0.000 1 129 . 15 PRO HB3 H 2.253 0.003 1 130 . 15 PRO CG C 27.287 0.000 1 131 . 15 PRO HG2 H 1.995 0.006 1 132 . 15 PRO CD C 51.075 0.003 1 133 . 15 PRO HD2 H 3.831 0.002 1 134 . 15 PRO HD3 H 3.913 0.004 1 135 . 16 SER H H 8.347 0.005 1 136 . 16 SER N N 114.058 0.000 1 137 . 16 SER CA C 59.216 0.000 1 138 . 16 SER HA H 4.349 0.003 1 139 . 16 SER C C 171.300 0.000 1 140 . 16 SER CB C 63.674 0.000 1 141 . 16 SER HB2 H 3.865 0.002 1 142 . 16 SER HB3 H 3.915 0.005 1 143 . 17 ALA H H 7.769 0.002 1 144 . 17 ALA N N 124.900 0.000 1 145 . 17 ALA CA C 52.348 0.000 1 146 . 17 ALA HA H 4.332 0.004 1 147 . 17 ALA C C 177.426 0.016 1 148 . 17 ALA CB C 19.548 0.000 1 149 . 17 ALA HB H 1.405 0.003 1 150 . 18 ASP H H 8.006 0.003 1 151 . 18 ASP N N 120.262 0.016 1 152 . 18 ASP CA C 52.201 0.000 1 153 . 18 ASP HA H 4.872 0.004 1 154 . 18 ASP C C 172.463 0.000 1 155 . 18 ASP CB C 41.814 0.000 1 156 . 18 ASP HB2 H 2.593 0.004 1 157 . 18 ASP HB3 H 2.844 0.004 1 158 . 19 PRO CA C 64.726 0.000 1 159 . 19 PRO HA H 4.372 0.004 1 160 . 19 PRO C C 180.972 0.000 1 161 . 19 PRO CB C 32.310 0.000 1 162 . 19 PRO HB2 H 2.002 0.003 1 163 . 19 PRO HB3 H 2.365 0.004 1 164 . 19 PRO CG C 27.287 0.000 1 165 . 19 PRO HG2 H 2.083 0.004 1 166 . 19 PRO CD C 51.183 0.000 1 167 . 19 PRO HD2 H 3.887 0.010 1 168 . 20 GLU H H 8.414 0.002 1 169 . 20 GLU N N 118.584 0.000 1 170 . 20 GLU CA C 58.501 0.000 1 171 . 20 GLU HA H 4.160 0.002 1 172 . 20 GLU C C 180.624 0.000 1 173 . 20 GLU CB C 29.459 0.000 1 174 . 20 GLU HB2 H 2.079 0.004 1 175 . 20 GLU CG C 36.791 0.000 1 176 . 20 GLU HG2 H 2.272 0.004 1 177 . 20 GLU HG3 H 2.360 0.003 1 178 . 21 LEU H H 7.784 0.002 1 179 . 21 LEU N N 122.044 0.001 1 180 . 21 LEU CA C 56.618 0.000 1 181 . 21 LEU HA H 4.238 0.003 1 182 . 21 LEU C C 180.020 0.005 1 183 . 21 LEU CB C 41.950 0.000 1 184 . 21 LEU HB2 H 1.658 0.014 1 185 . 21 LEU HB3 H 1.720 0.006 1 186 . 21 LEU CD1 C 24.164 0.000 1 187 . 21 LEU HD1 H 0.883 0.008 1 188 . 21 LEU CD2 C 24.571 0.000 1 189 . 21 LEU HD2 H 0.957 0.004 1 190 . 22 ALA H H 8.046 0.002 1 191 . 22 ALA N N 121.763 0.000 1 192 . 22 ALA CA C 54.490 0.000 1 193 . 22 ALA HA H 4.104 0.003 1 194 . 22 ALA C C 183.083 0.016 1 195 . 22 ALA CB C 18.461 0.000 1 196 . 22 ALA HB H 1.451 0.004 1 197 . 23 LEU H H 7.842 0.002 1 198 . 23 LEU N N 119.591 0.000 1 199 . 23 LEU CA C 57.488 0.000 1 200 . 23 LEU HA H 4.149 0.002 1 201 . 23 LEU C C 179.595 0.006 1 202 . 23 LEU CB C 41.950 0.000 1 203 . 23 LEU HB2 H 1.723 0.007 1 204 . 23 LEU CD1 C 24.435 0.000 1 205 . 23 LEU HD1 H 0.943 0.008 1 206 . 24 ALA H H 7.884 0.004 1 207 . 24 ALA N N 121.424 0.000 1 208 . 24 ALA CA C 54.416 0.000 1 209 . 24 ALA HA H 4.153 0.011 1 210 . 24 ALA C C 184.112 0.000 1 211 . 24 ALA CB C 18.461 0.000 1 212 . 24 ALA HB H 1.495 0.008 1 213 . 25 LEU H H 8.025 0.003 1 214 . 25 LEU N N 119.143 0.000 1 215 . 25 LEU CA C 56.748 0.000 1 216 . 25 LEU HA H 4.233 0.000 1 217 . 25 LEU C C 180.551 0.006 1 218 . 25 LEU CB C 41.950 0.000 1 219 . 25 LEU HB2 H 1.627 0.003 1 220 . 25 LEU CD1 C 25.114 0.000 1 221 . 25 LEU HD1 H 0.891 0.004 1 222 . 26 ARG H H 7.925 0.003 1 223 . 26 ARG N N 120.808 0.000 1 224 . 26 ARG CA C 58.676 0.000 1 225 . 26 ARG HA H 4.155 0.004 1 226 . 26 ARG C C 179.996 0.001 1 227 . 26 ARG CB C 30.138 0.000 1 228 . 26 ARG HB2 H 1.977 0.005 1 229 . 26 ARG CG C 27.422 0.000 1 230 . 26 ARG HG2 H 1.652 0.004 1 231 . 26 ARG HG3 H 1.748 0.003 1 232 . 26 ARG CD C 43.579 0.000 1 233 . 26 ARG HD2 H 3.225 0.007 1 234 . 27 VAL H H 8.238 0.004 1 235 . 27 VAL N N 120.006 0.000 1 236 . 27 VAL CA C 65.032 0.000 1 237 . 27 VAL HA H 3.914 0.002 1 238 . 27 VAL C C 179.254 0.000 1 239 . 27 VAL CB C 32.310 0.000 1 240 . 27 VAL HB H 2.147 0.005 1 241 . 27 VAL CG1 C 21.313 0.000 1 242 . 27 VAL HG1 H 0.972 0.005 1 243 . 27 VAL CG2 C 21.991 0.000 1 244 . 27 VAL HG2 H 1.046 0.004 1 245 . 28 SER H H 8.201 0.002 1 246 . 28 SER N N 117.132 0.000 1 247 . 28 SER CA C 60.525 0.000 1 248 . 28 SER HA H 4.405 0.003 1 249 . 28 SER C C 176.539 0.015 1 250 . 28 SER CB C 63.402 0.000 1 251 . 28 SER HB2 H 4.026 0.002 1 252 . 28 SER HB3 H 4.088 0.002 1 253 . 29 MET H H 8.456 0.003 1 254 . 29 MET N N 121.640 0.000 1 255 . 29 MET CA C 58.243 0.000 1 256 . 29 MET HA H 4.315 0.005 1 257 . 29 MET C C 180.944 0.007 1 258 . 29 MET CB C 32.582 0.000 1 259 . 29 MET HB2 H 2.174 0.002 1 260 . 29 MET CG C 32.340 0.013 1 261 . 29 MET HG2 H 2.614 0.005 1 262 . 29 MET HG3 H 2.737 0.004 1 263 . 29 MET CE C 17.239 0.000 1 264 . 29 MET HE H 1.980 0.005 1 265 . 30 GLU H H 8.318 0.002 1 266 . 30 GLU N N 121.238 0.000 1 267 . 30 GLU CA C 59.097 0.000 1 268 . 30 GLU HA H 4.222 0.003 1 269 . 30 GLU C C 181.060 0.013 1 270 . 30 GLU CB C 29.187 0.000 1 271 . 30 GLU HB2 H 2.091 0.003 1 272 . 30 GLU HB3 H 2.183 0.003 1 273 . 30 GLU CG C 36.248 0.000 1 274 . 30 GLU HG2 H 2.384 0.005 1 275 . 31 GLU H H 8.272 0.004 1 276 . 31 GLU N N 120.819 0.000 1 277 . 31 GLU CA C 59.315 0.000 1 278 . 31 GLU HA H 4.113 0.008 1 279 . 31 GLU C C 181.882 0.005 1 280 . 31 GLU CB C 29.459 0.000 1 281 . 31 GLU HB2 H 2.112 0.001 1 282 . 31 GLU HB3 H 2.208 0.007 1 283 . 31 GLU CG C 36.791 0.000 1 284 . 31 GLU HG2 H 2.260 0.000 1 285 . 31 GLU HG3 H 2.465 0.003 1 286 . 32 GLN H H 8.145 0.002 1 287 . 32 GLN N N 119.374 0.010 1 288 . 32 GLN CA C 58.827 0.000 1 289 . 32 GLN HA H 4.087 0.002 1 290 . 32 GLN C C 179.862 0.008 1 291 . 32 GLN CB C 28.509 0.000 1 292 . 32 GLN HB2 H 2.111 0.008 1 293 . 32 GLN HB3 H 2.208 0.004 1 294 . 32 GLN CG C 33.939 0.000 1 295 . 32 GLN HG2 H 2.391 0.003 1 296 . 32 GLN HG3 H 2.488 0.007 1 297 . 32 GLN NE2 N 112.018 0.000 1 298 . 32 GLN HE21 H 6.858 0.000 1 299 . 32 GLN HE22 H 7.423 0.000 1 300 . 33 ARG H H 8.158 0.006 1 301 . 33 ARG N N 120.829 0.000 1 302 . 33 ARG CA C 59.265 0.000 1 303 . 33 ARG HA H 4.132 0.003 1 304 . 33 ARG C C 181.087 0.011 1 305 . 33 ARG CB C 30.274 0.000 1 306 . 33 ARG HB2 H 1.978 0.009 1 307 . 33 ARG CG C 27.422 0.000 1 308 . 33 ARG HG2 H 1.647 0.004 1 309 . 33 ARG HG3 H 1.774 0.002 1 310 . 33 ARG CD C 43.308 0.000 1 311 . 33 ARG HD2 H 3.207 0.005 1 312 . 33 ARG HD3 H 3.268 0.017 1 313 . 34 GLN H H 8.200 0.002 1 314 . 34 GLN N N 118.981 0.000 1 315 . 34 GLN CA C 58.927 0.000 1 316 . 34 GLN HA H 4.095 0.006 1 317 . 34 GLN C C 181.116 0.006 1 318 . 34 GLN CB C 28.509 0.000 1 319 . 34 GLN HB2 H 2.211 0.004 1 320 . 34 GLN CG C 33.939 0.000 1 321 . 34 GLN HG2 H 2.440 0.005 1 322 . 34 GLN HG3 H 2.575 0.003 1 323 . 34 GLN NE2 N 111.813 0.000 1 324 . 34 GLN HE21 H 7.623 0.000 1 325 . 34 GLN HE22 H 6.815 0.000 1 326 . 35 ARG H H 8.131 0.002 1 327 . 35 ARG N N 120.223 0.035 1 328 . 35 ARG CA C 59.173 0.000 1 329 . 35 ARG HA H 4.170 0.006 1 330 . 35 ARG C C 181.589 0.016 1 331 . 35 ARG CB C 30.138 0.000 1 332 . 35 ARG HB2 H 1.983 0.006 1 333 . 35 ARG HB3 H 2.097 0.011 1 334 . 35 ARG CG C 27.422 0.000 1 335 . 35 ARG HG2 H 1.631 0.000 1 336 . 35 ARG HG3 H 1.774 0.002 1 337 . 35 ARG CD C 43.444 0.000 1 338 . 35 ARG HD2 H 3.252 0.001 1 339 . 36 GLN H H 8.231 0.002 1 340 . 36 GLN N N 119.607 0.000 1 341 . 36 GLN CA C 58.852 0.000 1 342 . 36 GLN HA H 4.144 0.007 1 343 . 36 GLN C C 181.866 0.003 1 344 . 36 GLN CB C 28.509 0.000 1 345 . 36 GLN HB2 H 2.191 0.008 1 346 . 36 GLN HB3 H 2.288 0.006 1 347 . 36 GLN CG C 34.483 0.000 1 348 . 36 GLN HG2 H 2.467 0.007 1 349 . 36 GLN HG3 H 2.588 0.003 1 350 . 36 GLN NE2 N 111.200 0.000 1 351 . 36 GLN HE21 H 6.829 0.000 1 352 . 36 GLN HE22 H 7.475 0.001 1 353 . 37 GLU H H 8.354 0.002 1 354 . 37 GLU N N 121.205 0.000 1 355 . 37 GLU CA C 59.253 0.000 1 356 . 37 GLU HA H 4.140 0.004 1 357 . 37 GLU C C 181.843 0.001 1 358 . 37 GLU CB C 29.459 0.000 1 359 . 37 GLU HB2 H 2.133 0.002 1 360 . 37 GLU HB3 H 2.199 0.005 1 361 . 37 GLU CG C 34.211 0.000 1 362 . 37 GLU HG2 H 2.473 0.005 1 363 . 37 GLU HG3 H 2.588 0.009 1 364 . 38 GLU H H 8.171 0.002 1 365 . 38 GLU N N 120.823 0.000 1 366 . 38 GLU CA C 59.152 0.000 1 367 . 38 GLU HA H 4.148 0.008 1 368 . 38 GLU C C 181.827 0.006 1 369 . 38 GLU CB C 29.187 0.000 1 370 . 38 GLU HB2 H 2.128 0.004 1 371 . 38 GLU HB3 H 2.223 0.004 1 372 . 38 GLU CG C 36.655 0.000 1 373 . 38 GLU HG2 H 2.301 0.003 1 374 . 38 GLU HG3 H 2.495 0.002 1 375 . 39 GLU H H 8.272 0.002 1 376 . 39 GLU N N 120.199 0.000 1 377 . 39 GLU CA C 59.165 0.000 1 378 . 39 GLU HA H 4.090 0.001 1 379 . 39 GLU C C 181.809 0.010 1 380 . 39 GLU CB C 29.187 0.000 1 381 . 39 GLU HB2 H 2.097 0.005 1 382 . 39 GLU HB3 H 2.181 0.005 1 383 . 39 GLU CG C 36.383 0.000 1 384 . 39 GLU HG2 H 2.350 0.003 1 385 . 39 GLU HG3 H 2.438 0.003 1 386 . 40 ALA H H 8.078 0.002 1 387 . 40 ALA N N 122.448 0.000 1 388 . 40 ALA CA C 54.870 0.000 1 389 . 40 ALA HA H 4.254 0.004 1 390 . 40 ALA C C 185.417 0.019 1 391 . 40 ALA CB C 18.190 0.000 1 392 . 40 ALA HB H 1.547 0.008 1 393 . 41 ARG H H 8.058 0.001 1 394 . 41 ARG N N 119.779 0.000 1 395 . 41 ARG CA C 59.140 0.000 1 396 . 41 ARG HA H 4.135 0.003 1 397 . 41 ARG C C 182.077 0.002 1 398 . 41 ARG CB C 30.274 0.000 1 399 . 41 ARG HB2 H 1.960 0.003 1 400 . 41 ARG HB3 H 2.029 0.004 1 401 . 41 ARG CG C 27.694 0.000 1 402 . 41 ARG HG2 H 1.652 0.008 1 403 . 41 ARG HG3 H 1.847 0.007 1 404 . 41 ARG CD C 43.308 0.000 1 405 . 41 ARG HD2 H 3.251 0.008 1 406 . 42 ARG H H 8.156 0.004 1 407 . 42 ARG N N 120.642 0.000 1 408 . 42 ARG CA C 58.927 0.000 1 409 . 42 ARG HA H 4.120 0.002 1 410 . 42 ARG C C 181.067 0.000 1 411 . 42 ARG CB C 30.274 0.000 1 412 . 42 ARG HB2 H 1.959 0.007 1 413 . 42 ARG CG C 27.694 0.000 1 414 . 42 ARG HG2 H 1.669 0.001 1 415 . 42 ARG CD C 43.444 0.000 1 416 . 42 ARG HD2 H 3.237 0.000 1 417 . 43 ALA H H 8.175 0.005 1 418 . 43 ALA N N 122.659 0.000 1 419 . 43 ALA CA C 54.353 0.000 1 420 . 43 ALA HA H 4.228 0.003 1 421 . 43 ALA C C 183.236 0.015 1 422 . 43 ALA CB C 18.326 0.000 1 423 . 43 ALA HB H 1.510 0.003 1 424 . 44 ALA H H 7.932 0.001 1 425 . 44 ALA N N 121.217 0.000 1 426 . 44 ALA CA C 53.948 0.000 1 427 . 44 ALA HA H 4.244 0.002 1 428 . 44 ALA C C 182.493 0.000 1 429 . 44 ALA CB C 18.461 0.000 1 430 . 44 ALA HB H 1.507 0.003 1 431 . 45 ALA H H 7.894 0.003 1 432 . 45 ALA N N 121.624 0.000 1 433 . 45 ALA CA C 54.404 0.000 1 434 . 45 ALA HA H 4.227 0.002 1 435 . 45 ALA C C 181.883 0.002 1 436 . 45 ALA CB C 18.326 0.000 1 437 . 45 ALA HB H 1.501 0.007 1 438 . 46 ALA H H 7.979 0.002 1 439 . 46 ALA N N 121.843 0.000 1 440 . 46 ALA CA C 53.752 0.000 1 441 . 46 ALA HA H 4.295 0.001 1 442 . 46 ALA C C 181.732 0.004 1 443 . 46 ALA CB C 18.869 0.000 1 444 . 46 ALA HB H 1.500 0.003 1 445 . 47 SER H H 8.038 0.002 1 446 . 47 SER N N 114.065 0.000 1 447 . 47 SER CA C 59.533 0.000 1 448 . 47 SER HA H 4.401 0.004 1 449 . 47 SER C C 173.591 0.015 1 450 . 47 SER CB C 63.810 0.000 1 451 . 47 SER HB2 H 3.960 0.002 1 452 . 48 ALA H H 8.030 0.004 1 453 . 48 ALA N N 125.114 0.000 1 454 . 48 ALA CA C 53.518 0.000 1 455 . 48 ALA HA H 4.305 0.003 1 456 . 48 ALA C C 180.142 0.015 1 457 . 48 ALA CB C 19.140 0.000 1 458 . 48 ALA HB H 1.462 0.003 1 459 . 49 ALA H H 8.005 0.004 1 460 . 49 ALA N N 121.851 0.000 1 461 . 49 ALA CA C 53.270 0.000 1 462 . 49 ALA HA H 4.287 0.004 1 463 . 49 ALA C C 181.007 0.000 1 464 . 49 ALA CB C 19.004 0.000 1 465 . 49 ALA HB H 1.461 0.001 1 466 . 50 GLU H H 8.088 0.001 1 467 . 50 GLU N N 119.205 0.000 1 468 . 50 GLU CA C 57.047 0.000 1 469 . 50 GLU HA H 4.230 0.005 1 470 . 50 GLU C C 176.639 0.000 1 471 . 50 GLU CB C 30.002 0.000 1 472 . 50 GLU HB2 H 2.022 0.003 1 473 . 50 GLU HB3 H 2.108 0.004 1 474 . 50 GLU CG C 36.655 0.000 1 475 . 50 GLU HG2 H 2.282 0.002 1 476 . 50 GLU HG3 H 2.351 0.002 1 477 . 51 ALA H H 8.079 0.001 1 478 . 51 ALA N N 123.677 0.000 1 479 . 51 ALA CA C 52.909 0.000 1 480 . 51 ALA HA H 4.327 0.001 1 481 . 51 ALA C C 180.264 0.016 1 482 . 51 ALA CB C 19.276 0.000 1 483 . 51 ALA HB H 1.452 0.002 1 484 . 52 GLY H H 8.192 0.003 1 485 . 52 GLY N N 107.417 0.000 1 486 . 52 GLY CA C 45.316 0.000 1 487 . 52 GLY HA2 H 3.978 0.000 1 488 . 52 GLY C C 170.861 0.015 1 489 . 53 ILE H H 7.861 0.002 1 490 . 53 ILE N N 119.789 0.000 1 491 . 53 ILE CA C 61.058 0.000 1 492 . 53 ILE HA H 4.203 0.002 1 493 . 53 ILE C C 175.062 0.000 1 494 . 53 ILE CB C 38.963 0.000 1 495 . 53 ILE HB H 1.890 0.005 1 496 . 53 ILE CG2 C 17.511 0.000 1 497 . 53 ILE HG2 H 0.930 0.002 1 498 . 53 ILE CG1 C 27.287 0.000 1 499 . 53 ILE HG12 H 1.194 0.009 1 500 . 53 ILE HG13 H 1.469 0.005 1 501 . 53 ILE CD1 C 13.302 0.000 1 502 . 53 ILE HD1 H 0.856 0.003 1 503 . 54 ALA H H 8.375 0.002 1 504 . 54 ALA N N 127.976 0.000 1 505 . 54 ALA CA C 52.516 0.000 1 506 . 54 ALA HA H 4.442 0.001 1 507 . 54 ALA C C 179.156 0.000 1 508 . 54 ALA CB C 19.412 0.000 1 509 . 54 ALA HB H 1.415 0.004 1 510 . 55 THR H H 8.188 0.002 1 511 . 55 THR N N 113.661 0.000 1 512 . 55 THR CA C 61.630 0.000 1 513 . 55 THR HA H 4.451 0.005 1 514 . 55 THR C C 172.486 0.002 1 515 . 55 THR CB C 69.784 0.000 1 516 . 55 THR HB H 4.283 0.000 1 517 . 55 THR CG2 C 21.720 0.000 1 518 . 55 THR HG2 H 1.226 0.005 1 519 . 56 THR H H 8.265 0.002 1 520 . 56 THR N N 115.909 0.000 1 521 . 56 THR CA C 61.979 0.000 1 522 . 56 THR HA H 4.444 0.008 1 523 . 56 THR C C 173.145 0.000 1 524 . 56 THR CB C 69.846 0.000 1 525 . 56 THR HB H 4.288 0.004 1 526 . 56 THR CG2 C 21.720 0.000 1 527 . 56 THR HG2 H 1.234 0.001 1 528 . 57 GLY H H 8.542 0.001 1 529 . 57 GLY N N 111.565 0.000 1 530 . 57 GLY CA C 45.391 0.000 1 531 . 57 GLY HA2 H 4.089 0.000 1 532 . 57 GLY C C 171.498 0.015 1 533 . 58 THR H H 8.092 0.003 1 534 . 58 THR N N 113.024 0.000 1 535 . 58 THR CA C 61.783 0.000 1 536 . 58 THR HA H 4.419 0.005 1 537 . 58 THR C C 172.393 0.000 1 538 . 58 THR CB C 69.919 0.000 1 539 . 58 THR HB H 4.291 0.002 1 540 . 58 THR CG2 C 21.720 0.000 1 541 . 58 THR HG2 H 1.207 0.007 1 542 . 59 GLU H H 8.640 0.001 1 543 . 59 GLU N N 123.073 0.000 1 544 . 59 GLU CA C 56.974 0.000 1 545 . 59 GLU HA H 4.314 0.002 1 546 . 59 GLU C C 175.790 0.000 1 547 . 59 GLU CB C 30.138 0.000 1 548 . 59 GLU HB2 H 1.960 0.005 1 549 . 59 GLU HB3 H 2.087 0.004 1 550 . 59 GLU CG C 36.519 0.000 1 551 . 59 GLU HG2 H 2.294 0.004 1 552 . 60 ASP H H 8.384 0.002 1 553 . 60 ASP N N 121.342 0.000 1 554 . 60 ASP CA C 54.496 0.000 1 555 . 60 ASP HA H 4.648 0.002 1 556 . 60 ASP C C 175.744 0.015 1 557 . 60 ASP CB C 41.407 0.000 1 558 . 60 ASP HB2 H 2.637 0.010 1 559 . 60 ASP HB3 H 2.722 0.004 1 560 . 61 SER H H 8.209 0.002 1 561 . 61 SER N N 116.092 0.000 1 562 . 61 SER CA C 58.596 0.000 1 563 . 61 SER HA H 4.439 0.003 1 564 . 61 SER C C 172.029 0.000 1 565 . 61 SER CB C 63.945 0.000 1 566 . 61 SER HB2 H 3.867 0.005 1 567 . 61 SER HB3 H 3.941 0.000 1 568 . 62 ASP H H 8.427 0.001 1 569 . 62 ASP N N 122.762 0.000 1 570 . 62 ASP CA C 55.059 0.000 1 571 . 62 ASP HA H 4.615 0.002 1 572 . 62 ASP C C 176.533 0.015 1 573 . 62 ASP CB C 41.135 0.000 1 574 . 62 ASP HB2 H 2.674 0.002 1 575 . 62 ASP HB3 H 2.744 0.006 1 576 . 63 ASP H H 8.250 0.003 1 577 . 63 ASP N N 121.209 0.000 1 578 . 63 ASP CA C 55.322 0.000 1 579 . 63 ASP HA H 4.508 0.002 1 580 . 63 ASP C C 177.227 0.012 1 581 . 63 ASP CB C 41.135 0.000 1 582 . 63 ASP HB2 H 2.690 0.003 1 583 . 64 ALA H H 8.170 0.002 1 584 . 64 ALA N N 123.540 0.000 1 585 . 64 ALA CA C 54.170 0.000 1 586 . 64 ALA HA H 4.147 0.003 1 587 . 64 ALA C C 181.999 0.010 1 588 . 64 ALA CB C 18.869 0.000 1 589 . 64 ALA HB H 1.454 0.005 1 590 . 65 LEU H H 8.006 0.002 1 591 . 65 LEU N N 118.771 0.000 1 592 . 65 LEU CA C 56.409 0.000 1 593 . 65 LEU HA H 4.240 0.003 1 594 . 65 LEU C C 180.688 0.015 1 595 . 65 LEU CB C 41.950 0.000 1 596 . 65 LEU HB2 H 1.648 0.005 1 597 . 65 LEU HB3 H 1.745 0.002 1 598 . 65 LEU CD1 C 25.250 0.000 1 599 . 65 LEU HD1 H 0.896 0.005 1 600 . 65 LEU CD2 C 25.114 0.000 1 601 . 65 LEU HD2 H 0.940 0.002 1 602 . 66 LEU H H 7.873 0.002 1 603 . 66 LEU N N 121.017 0.000 1 604 . 66 LEU CA C 56.342 0.000 1 605 . 66 LEU HA H 4.252 0.002 1 606 . 66 LEU C C 179.573 0.002 1 607 . 66 LEU CB C 41.950 0.000 1 608 . 66 LEU HB2 H 1.656 0.005 1 609 . 66 LEU HB3 H 1.732 0.004 1 610 . 66 LEU HD1 H 0.880 0.005 1 611 . 66 LEU HD2 H 0.943 0.005 1 612 . 67 LYS H H 7.968 0.002 1 613 . 67 LYS N N 119.779 0.000 1 614 . 67 LYS CA C 57.152 0.000 1 615 . 67 LYS HA H 4.228 0.004 1 616 . 67 LYS C C 177.670 0.000 1 617 . 67 LYS CB C 32.853 0.000 1 618 . 67 LYS HB2 H 1.817 0.005 1 619 . 67 LYS HB3 H 1.882 0.006 1 620 . 67 LYS CG C 25.250 0.000 1 621 . 67 LYS HG2 H 1.429 0.003 1 622 . 67 LYS HG3 H 1.507 0.002 1 623 . 67 LYS CD C 29.052 0.000 1 624 . 67 LYS HD2 H 1.678 0.001 1 625 . 67 LYS CE C 42.086 0.000 1 626 . 67 LYS HE2 H 2.982 0.002 1 627 . 68 MET H H 8.059 0.003 1 628 . 68 MET N N 119.793 0.004 1 629 . 68 MET CA C 56.282 0.000 1 630 . 68 MET HA H 4.489 0.001 1 631 . 68 MET C C 176.685 0.015 1 632 . 68 MET CB C 32.989 0.000 1 633 . 68 MET HB2 H 2.129 0.005 1 634 . 68 MET CG C 32.136 0.000 1 635 . 68 MET HG2 H 2.573 0.003 1 636 . 68 MET HG3 H 2.658 0.004 1 637 . 69 THR H H 8.137 0.002 1 638 . 69 THR N N 115.492 0.000 1 639 . 69 THR CA C 62.867 0.000 1 640 . 69 THR HA H 4.310 0.007 1 641 . 69 THR C C 172.696 0.000 1 642 . 69 THR CB C 69.919 0.000 1 643 . 69 THR HB H 4.311 0.004 1 644 . 69 THR CG2 C 21.720 0.000 1 645 . 69 THR HG2 H 1.221 0.007 1 646 . 70 ILE H H 8.142 0.001 1 647 . 70 ILE N N 122.657 0.000 1 648 . 70 ILE CA C 61.924 0.000 1 649 . 70 ILE HA H 4.158 0.005 1 650 . 70 ILE C C 176.503 0.016 1 651 . 70 ILE CB C 38.556 0.000 1 652 . 70 ILE HB H 1.907 0.005 1 653 . 70 ILE CG2 C 17.782 0.000 1 654 . 70 ILE HG2 H 0.926 0.002 1 655 . 70 ILE CG1 C 27.694 0.000 1 656 . 70 ILE HG12 H 1.229 0.002 1 657 . 70 ILE HG13 H 1.523 0.002 1 658 . 70 ILE CD1 C 13.030 0.000 1 659 . 70 ILE HD1 H 0.867 0.007 1 660 . 71 SER H H 8.281 0.004 1 661 . 71 SER N N 118.787 0.000 1 662 . 71 SER CA C 58.836 0.000 1 663 . 71 SER HA H 4.448 0.001 1 664 . 71 SER C C 172.560 0.015 1 665 . 71 SER CB C 63.810 0.000 1 666 . 71 SER HB2 H 3.905 0.006 1 667 . 72 GLN H H 8.300 0.003 1 668 . 72 GLN N N 121.820 0.000 1 669 . 72 GLN CA C 56.500 0.000 1 670 . 72 GLN HA H 4.304 0.005 1 671 . 72 GLN C C 175.896 0.015 1 672 . 72 GLN CB C 29.187 0.000 1 673 . 72 GLN HB2 H 2.050 0.002 1 674 . 72 GLN HB3 H 2.150 0.003 1 675 . 72 GLN CG C 34.211 0.000 1 676 . 72 GLN HG2 H 2.386 0.002 1 677 . 72 GLN NE2 N 112.018 0.000 1 678 . 72 GLN HE21 H 6.826 0.000 1 679 . 72 GLN HE22 H 7.509 0.000 1 680 . 73 GLN H H 8.238 0.006 1 681 . 73 GLN N N 120.610 0.000 1 682 . 73 GLN CA C 56.474 0.000 1 683 . 73 GLN HA H 4.247 0.004 1 684 . 73 GLN C C 175.302 0.002 1 685 . 73 GLN CB C 29.459 0.000 1 686 . 73 GLN HB2 H 1.987 0.005 1 687 . 73 GLN CG C 33.939 0.000 1 688 . 73 GLN HG2 H 2.330 0.005 1 689 . 73 GLN NE2 N 112.018 0.000 1 690 . 73 GLN HE21 H 6.828 0.001 1 691 . 73 GLN HE22 H 7.463 0.000 1 692 . 74 GLU H H 8.279 0.001 1 693 . 74 GLU N N 121.226 0.000 1 694 . 74 GLU CA C 56.826 0.000 1 695 . 74 GLU HA H 4.235 0.002 1 696 . 74 GLU C C 176.088 0.000 1 697 . 74 GLU CB C 30.545 0.000 1 698 . 74 GLU HB2 H 1.898 0.002 1 699 . 74 GLU CG C 35.433 0.000 1 700 . 74 GLU HG2 H 2.047 0.002 1 701 . 75 PHE H H 8.222 0.001 1 702 . 75 PHE N N 120.823 0.000 1 703 . 75 PHE CA C 58.243 0.000 1 704 . 75 PHE HA H 4.589 0.007 1 705 . 75 PHE C C 176.246 0.002 1 706 . 75 PHE CB C 39.642 0.000 1 707 . 75 PHE HB2 H 3.046 0.004 1 708 . 75 PHE HB3 H 3.195 0.006 1 709 . 75 PHE HD1 H 7.258 0.004 1 710 . 75 PHE HE1 H 7.314 0.000 1 711 . 76 GLY H H 8.324 0.001 1 712 . 76 GLY N N 109.958 0.000 1 713 . 76 GLY CA C 45.513 0.000 1 714 . 76 GLY HA2 H 3.920 0.001 1 715 . 76 GLY C C 171.055 0.005 1 716 . 77 ARG H H 8.089 0.002 1 717 . 77 ARG N N 120.209 0.000 1 718 . 77 ARG CA C 56.303 0.000 1 719 . 77 ARG HA H 4.436 0.002 1 720 . 77 ARG C C 176.533 0.015 1 721 . 77 ARG CB C 30.952 0.000 1 722 . 77 ARG HB2 H 1.808 0.005 1 723 . 77 ARG HB3 H 1.931 0.005 1 724 . 77 ARG CG C 27.151 0.000 1 725 . 77 ARG HG2 H 1.633 0.005 1 726 . 77 ARG CD C 43.444 0.000 1 727 . 77 ARG HD2 H 3.209 0.002 1 728 . 78 THR H H 8.184 0.003 1 729 . 78 THR N N 114.129 0.000 1 730 . 78 THR CA C 62.056 0.000 1 731 . 78 THR HA H 4.371 0.003 1 732 . 78 THR C C 172.847 0.000 1 733 . 78 THR CB C 69.919 0.000 1 734 . 78 THR HB H 4.229 0.000 1 735 . 78 THR CG2 C 21.584 0.000 1 736 . 78 THR HG2 H 1.228 0.006 1 737 . 79 GLY H H 8.358 0.002 1 738 . 79 GLY N N 110.995 0.000 1 739 . 79 GLY CA C 45.209 0.000 1 740 . 79 GLY HA2 H 3.954 0.007 1 741 . 79 GLY C C 169.678 0.015 1 742 . 80 LEU H H 8.051 0.004 1 743 . 80 LEU N N 122.644 0.000 1 744 . 80 LEU CA C 53.075 0.000 1 745 . 80 LEU HA H 4.616 0.005 1 746 . 80 LEU C C 173.394 0.000 1 747 . 80 LEU CB C 41.950 0.000 1 748 . 80 LEU HB2 H 1.579 0.004 1 749 . 80 LEU CG C 27.151 0.000 1 750 . 80 LEU CD1 C 23.621 0.000 1 751 . 80 LEU HD1 H 0.922 0.000 1 752 . 80 LEU CD2 C 25.386 0.000 1 753 . 80 LEU HD2 H 0.938 0.000 1 754 . 80 LEU HG H 1.648 0.003 1 755 . 81 PRO CA C 62.995 0.000 1 756 . 81 PRO HA H 4.369 0.003 1 757 . 81 PRO C C 174.668 0.000 1 758 . 81 PRO CB C 32.174 0.000 1 759 . 81 PRO HB2 H 1.696 0.005 1 760 . 81 PRO HB3 H 2.122 0.006 1 761 . 81 PRO CG C 27.287 0.000 1 762 . 81 PRO HG2 H 1.850 0.005 1 763 . 81 PRO CD C 50.501 0.005 1 764 . 81 PRO HD2 H 3.570 0.004 1 765 . 81 PRO HD3 H 3.771 0.004 1 766 . 82 ASP H H 8.308 0.002 1 767 . 82 ASP N N 119.550 0.000 1 768 . 82 ASP CA C 53.627 0.000 1 769 . 82 ASP HA H 4.604 0.003 1 770 . 82 ASP C C 176.851 0.000 1 771 . 82 ASP CB C 40.864 0.000 1 772 . 82 ASP HB2 H 2.607 0.003 1 773 . 82 ASP HB3 H 2.756 0.002 1 774 . 83 LEU H H 8.355 0.001 1 775 . 83 LEU N N 125.524 0.000 1 776 . 83 LEU CA C 56.478 0.000 1 777 . 83 LEU HA H 4.232 0.004 1 778 . 83 LEU C C 180.476 0.015 1 779 . 83 LEU CB C 41.950 0.000 1 780 . 83 LEU HB2 H 1.604 0.004 1 781 . 83 LEU CG C 27.422 0.000 1 782 . 83 LEU CD1 C 23.349 0.000 1 783 . 83 LEU HD1 H 0.707 0.005 1 784 . 83 LEU CD2 C 25.386 0.000 1 785 . 83 LEU HD2 H 0.877 0.005 1 786 . 83 LEU HG H 1.612 0.000 1 787 . 84 SER H H 8.241 0.003 1 788 . 84 SER N N 113.865 0.000 1 789 . 84 SER CA C 60.500 0.000 1 790 . 84 SER HA H 4.245 0.006 1 791 . 84 SER C C 173.014 0.016 1 792 . 84 SER CB C 63.402 0.000 1 793 . 84 SER HB2 H 3.936 0.004 1 794 . 85 SER H H 7.867 0.003 1 795 . 85 SER N N 116.109 0.002 1 796 . 85 SER CA C 58.369 0.000 1 797 . 85 SER HA H 4.532 0.001 1 798 . 85 SER C C 171.013 0.015 1 799 . 85 SER CB C 63.945 0.000 1 800 . 85 SER HB2 H 3.877 0.007 1 801 . 85 SER HB3 H 3.929 0.004 1 802 . 86 MET H H 7.675 0.004 1 803 . 86 MET N N 122.005 0.000 1 804 . 86 MET CA C 55.935 0.000 1 805 . 86 MET HA H 4.630 0.003 1 806 . 86 MET C C 177.291 0.015 1 807 . 86 MET CB C 35.433 0.000 1 808 . 86 MET HB2 H 2.049 0.003 1 809 . 86 MET HB3 H 2.210 0.003 1 810 . 86 MET CG C 32.960 0.000 1 811 . 86 MET HG2 H 2.490 0.005 1 812 . 86 MET HG3 H 2.590 0.003 1 813 . 86 MET CE C 17.511 0.000 1 814 . 86 MET HE H 1.752 0.004 1 815 . 87 THR H H 8.813 0.003 1 816 . 87 THR N N 114.258 0.000 1 817 . 87 THR CA C 61.517 0.000 1 818 . 87 THR HA H 4.395 0.002 1 819 . 87 THR C C 173.803 0.015 1 820 . 87 THR CB C 70.885 0.000 1 821 . 87 THR HB H 4.712 0.005 1 822 . 87 THR CG2 C 21.856 0.000 1 823 . 87 THR HG2 H 1.370 0.004 1 824 . 88 GLU H H 8.980 0.002 1 825 . 88 GLU N N 122.248 0.000 1 826 . 88 GLU CA C 60.246 0.000 1 827 . 88 GLU HA H 3.982 0.002 1 828 . 88 GLU C C 180.573 0.009 1 829 . 88 GLU CB C 29.595 0.000 1 830 . 88 GLU HB2 H 2.071 0.004 1 831 . 88 GLU CG C 36.519 0.000 1 832 . 88 GLU HG2 H 2.297 0.005 1 833 . 88 GLU HG3 H 2.359 0.008 1 834 . 89 GLU H H 8.703 0.002 1 835 . 89 GLU N N 117.720 0.000 1 836 . 89 GLU CA C 60.029 0.000 1 837 . 89 GLU HA H 4.013 0.007 1 838 . 89 GLU C C 182.988 0.008 1 839 . 89 GLU CB C 29.187 0.000 1 840 . 89 GLU HB2 H 1.994 0.001 1 841 . 89 GLU HB3 H 2.077 0.008 1 842 . 89 GLU CG C 36.926 0.000 1 843 . 89 GLU HG2 H 2.355 0.004 1 844 . 90 GLU H H 7.823 0.002 1 845 . 90 GLU N N 120.811 0.000 1 846 . 90 GLU CA C 58.975 0.000 1 847 . 90 GLU HA H 4.081 0.008 1 848 . 90 GLU C C 181.951 0.004 1 849 . 90 GLU CB C 29.459 0.000 1 850 . 90 GLU HB2 H 2.010 0.002 1 851 . 90 GLU CG C 37.470 0.000 1 852 . 90 GLU HG2 H 2.309 0.004 1 853 . 90 GLU HG3 H 2.383 0.005 1 854 . 91 GLN H H 8.594 0.002 1 855 . 91 GLN N N 120.819 0.000 1 856 . 91 GLN CA C 59.440 0.000 1 857 . 91 GLN HA H 4.089 0.003 1 858 . 91 GLN C C 181.643 0.000 1 859 . 91 GLN CB C 28.509 0.000 1 860 . 91 GLN HB2 H 2.189 0.003 1 861 . 91 GLN CG C 34.890 0.000 1 862 . 91 GLN HG2 H 2.306 0.006 1 863 . 91 GLN HG3 H 2.598 0.003 1 864 . 91 GLN NE2 N 111.609 0.000 1 865 . 91 GLN HE21 H 6.767 0.001 1 866 . 91 GLN HE22 H 7.028 0.002 1 867 . 92 ILE H H 8.111 0.002 1 868 . 92 ILE N N 121.446 0.000 1 869 . 92 ILE CA C 64.598 0.000 1 870 . 92 ILE HA H 3.829 0.003 1 871 . 92 ILE C C 179.809 0.016 1 872 . 92 ILE CB C 38.420 0.000 1 873 . 92 ILE HB H 1.909 0.003 1 874 . 92 ILE CG2 C 17.239 0.000 1 875 . 92 ILE HG2 H 0.957 0.002 1 876 . 92 ILE CG1 C 29.187 0.000 1 877 . 92 ILE HG12 H 1.184 0.003 1 878 . 92 ILE HG13 H 1.783 0.002 1 879 . 92 ILE CD1 C 13.302 0.000 1 880 . 92 ILE HD1 H 0.880 0.003 1 881 . 93 ALA H H 7.790 0.001 1 882 . 93 ALA N N 122.855 0.000 1 883 . 93 ALA CA C 54.992 0.000 1 884 . 93 ALA HA H 4.183 0.006 1 885 . 93 ALA C C 184.115 0.015 1 886 . 93 ALA CB C 17.782 0.000 1 887 . 93 ALA HB H 1.499 0.003 1 888 . 94 TYR H H 8.347 0.003 1 889 . 94 TYR N N 119.995 0.001 1 890 . 94 TYR CA C 61.094 0.000 1 891 . 94 TYR HA H 4.233 0.004 1 892 . 94 TYR C C 177.852 0.000 1 893 . 94 TYR CB C 38.692 0.000 1 894 . 94 TYR HB2 H 3.111 0.007 1 895 . 94 TYR HD1 H 7.093 0.003 1 896 . 94 TYR HE1 H 6.794 0.004 1 897 . 95 ALA H H 8.125 0.003 1 898 . 95 ALA N N 121.638 0.000 1 899 . 95 ALA CA C 54.779 0.000 1 900 . 95 ALA HA H 4.016 0.003 1 901 . 95 ALA C C 184.874 0.016 1 902 . 95 ALA CB C 18.190 0.000 1 903 . 95 ALA HB H 1.549 0.003 1 904 . 96 MET H H 8.086 0.003 1 905 . 96 MET N N 117.457 0.000 1 906 . 96 MET CA C 57.791 0.000 1 907 . 96 MET HA H 4.273 0.004 1 908 . 96 MET C C 180.051 0.015 1 909 . 96 MET CB C 32.174 0.000 1 910 . 96 MET HB2 H 2.193 0.004 1 911 . 96 MET CG C 32.183 0.010 1 912 . 96 MET HG2 H 2.619 0.003 1 913 . 96 MET HG3 H 2.709 0.005 1 914 . 96 MET CE C 17.104 0.000 1 915 . 96 MET HE H 2.095 0.000 1 916 . 97 GLN H H 7.985 0.002 1 917 . 97 GLN N N 119.794 0.000 1 918 . 97 GLN CA C 58.107 0.000 1 919 . 97 GLN HA H 4.097 0.004 1 920 . 97 GLN C C 179.323 0.015 1 921 . 97 GLN CB C 28.509 0.000 1 922 . 97 GLN HB2 H 2.102 0.006 1 923 . 97 GLN CG C 33.668 0.000 1 924 . 97 GLN HG2 H 2.352 0.004 1 925 . 97 GLN HG3 H 2.425 0.002 1 926 . 97 GLN NE2 N 111.404 0.000 1 927 . 97 GLN HE21 H 6.776 0.002 1 928 . 97 GLN HE22 H 7.337 0.002 1 929 . 98 MET H H 8.044 0.003 1 930 . 98 MET N N 118.067 0.000 1 931 . 98 MET CA C 56.458 0.000 1 932 . 98 MET HA H 4.321 0.006 1 933 . 98 MET C C 178.990 0.016 1 934 . 98 MET CB C 32.174 0.000 1 935 . 98 MET HB2 H 1.949 0.005 1 936 . 98 MET CG C 32.174 0.000 1 937 . 98 MET HG2 H 2.187 0.001 1 938 . 98 MET HG3 H 2.361 0.006 1 939 . 98 MET CE C 17.239 0.000 1 940 . 98 MET HE H 1.973 0.000 1 941 . 99 SER H H 7.923 0.002 1 942 . 99 SER N N 115.505 0.000 1 943 . 99 SER CA C 59.823 0.000 1 944 . 99 SER HA H 4.368 0.003 1 945 . 99 SER C C 173.440 0.002 1 946 . 99 SER CB C 63.402 0.000 1 947 . 99 SER HB2 H 3.972 0.001 1 948 . 100 LEU H H 7.860 0.003 1 949 . 100 LEU N N 122.455 0.000 1 950 . 100 LEU CA C 55.938 0.000 1 951 . 100 LEU HA H 4.311 0.002 1 952 . 100 LEU C C 179.141 0.015 1 953 . 100 LEU CB C 42.086 0.000 1 954 . 100 LEU HB2 H 1.604 0.003 1 955 . 100 LEU HB3 H 1.736 0.008 1 956 . 100 LEU CD1 C 23.349 0.000 1 957 . 100 LEU HD1 H 0.858 0.001 1 958 . 100 LEU CD2 C 24.843 0.000 1 959 . 100 LEU HD2 H 0.911 0.000 1 960 . 101 GLN H H 8.041 0.002 1 961 . 101 GLN N N 119.169 0.000 1 962 . 101 GLN CA C 56.448 0.000 1 963 . 101 GLN HA H 4.318 0.006 1 964 . 101 GLN C C 176.486 0.002 1 965 . 101 GLN CB C 29.459 0.000 1 966 . 101 GLN HB2 H 2.049 0.000 1 967 . 101 GLN HB3 H 2.154 0.000 1 968 . 101 GLN CG C 33.939 0.000 1 969 . 101 GLN HG2 H 2.386 0.000 1 970 . 101 GLN NE2 N 112.018 0.000 1 971 . 101 GLN HE21 H 6.797 0.000 1 972 . 101 GLN HE22 H 7.442 0.000 1 973 . 102 GLY H H 8.271 0.003 1 974 . 102 GLY N N 109.362 0.000 1 975 . 102 GLY CA C 45.390 0.000 1 976 . 102 GLY HA2 H 3.988 0.000 1 977 . 102 GLY C C 170.850 0.008 1 978 . 103 ALA H H 8.065 0.009 1 979 . 103 ALA N N 123.530 0.000 1 980 . 103 ALA CA C 52.789 0.000 1 981 . 103 ALA HA H 4.301 0.003 1 982 . 103 ALA C C 179.182 0.000 1 983 . 103 ALA CB C 19.412 0.000 1 984 . 103 ALA HB H 1.370 0.004 1 985 . 104 GLU H H 8.429 0.003 1 986 . 104 GLU N N 119.391 0.000 1 987 . 104 GLU CA C 56.847 0.000 1 988 . 104 GLU HA H 4.211 0.005 1 989 . 104 GLU C C 175.866 0.015 1 990 . 104 GLU CB C 29.866 0.000 1 991 . 104 GLU HB2 H 1.857 0.004 1 992 . 104 GLU HB3 H 1.927 0.004 1 993 . 104 GLU CG C 36.248 0.000 1 994 . 104 GLU HG2 H 2.055 0.001 1 995 . 104 GLU HG3 H 2.165 0.004 1 996 . 105 PHE H H 8.138 0.003 1 997 . 105 PHE N N 120.527 0.000 1 998 . 105 PHE CA C 57.995 0.000 1 999 . 105 PHE HA H 4.625 0.009 1 1000 . 105 PHE C C 175.822 0.002 1 1001 . 105 PHE CB C 39.642 0.000 1 1002 . 105 PHE HB2 H 3.032 0.004 1 1003 . 105 PHE HB3 H 3.194 0.005 1 1004 . 105 PHE HD1 H 7.257 0.000 1 1005 . 105 PHE HE1 H 7.320 0.001 1 1006 . 106 GLY H H 8.258 0.002 1 1007 . 106 GLY N N 110.379 0.000 1 1008 . 106 GLY CA C 45.375 0.000 1 1009 . 106 GLY HA2 H 3.910 0.000 1 1010 . 106 GLY C C 170.482 0.000 1 1011 . 107 GLN H H 8.140 0.004 1 1012 . 107 GLN N N 119.917 0.000 1 1013 . 107 GLN CA C 55.663 0.000 1 1014 . 107 GLN HA H 4.351 0.003 1 1015 . 107 GLN C C 174.425 0.000 1 1016 . 107 GLN CB C 29.595 0.000 1 1017 . 107 GLN HB2 H 1.987 0.003 1 1018 . 107 GLN HB3 H 2.132 0.003 1 1019 . 107 GLN CG C 33.804 0.000 1 1020 . 107 GLN HG2 H 2.353 0.004 1 1021 . 107 GLN NE2 N 112.427 0.000 1 1022 . 107 GLN HE21 H 6.825 0.000 1 1023 . 107 GLN HE22 H 7.543 0.000 1 1024 . 108 ALA H H 8.373 0.005 1 1025 . 108 ALA N N 125.524 0.000 1 1026 . 108 ALA CA C 52.590 0.000 1 1027 . 108 ALA HA H 4.351 0.003 1 1028 . 108 ALA C C 178.898 0.016 1 1029 . 108 ALA CB C 19.412 0.000 1 1030 . 108 ALA HB H 1.397 0.003 1 1031 . 109 GLU H H 8.431 0.002 1 1032 . 109 GLU N N 120.217 0.000 1 1033 . 109 GLU CA C 56.610 0.000 1 1034 . 109 GLU HA H 4.328 0.004 1 1035 . 109 GLU C C 176.048 0.016 1 1036 . 109 GLU CB C 30.138 0.000 1 1037 . 109 GLU HB2 H 1.953 0.001 1 1038 . 109 GLU HB3 H 2.078 0.005 1 1039 . 109 GLU CG C 36.383 0.000 1 1040 . 109 GLU HG2 H 2.286 0.001 1 1041 . 110 SER H H 8.287 0.002 1 1042 . 110 SER N N 117.129 0.000 1 1043 . 110 SER CA C 58.243 0.000 1 1044 . 110 SER HA H 4.473 0.003 1 1045 . 110 SER C C 168.768 0.015 1 1046 . 110 SER CB C 64.081 0.000 1 1047 . 110 SER HB2 H 3.868 0.000 1 1048 . 111 ALA H H 7.993 0.003 1 1049 . 111 ALA N N 131.659 0.000 1 1050 . 111 ALA CA C 53.990 0.000 1 1051 . 111 ALA HA H 4.129 0.006 1 1052 . 111 ALA C C 164.477 0.000 1 1053 . 111 ALA CB C 18.597 0.000 1 1054 . 111 ALA HB H 1.381 0.002 1 stop_ save_