data_5402 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C resonance assignments of the SH2 domain of Bruton's tyrosine kinase ; _BMRB_accession_number 5402 _BMRB_flat_file_name bmr5402.str _Entry_type original _Submission_date 2002-06-24 _Accession_date 2002-06-24 _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 Pai Ming-Tao . . 2 Huang Kuo-Chun . . 3 Tzeng Shiou-Ru . . 4 Cheng Jya-Wei . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 533 "13C chemical shifts" 313 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-19 update author 'update the PDB ID' 2002-11-05 update author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 15N and 13C resonance assignments of the SH2 domain of Bruton's tyrosine kinase ; _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 Pai Ming-Tao . . 2 Huang Kuo-Chun . . 3 Tzeng Shiou-Ru . . 4 Cheng Jya-Wei . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 24 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 163 _Page_last 164 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_sh2 _Saveframe_category molecular_system _Mol_system_name 'sh2 domain' _Abbreviation_common sh2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'sh2 monomer' $Btk stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Btk _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Bruton's tyrosine kinase' _Abbreviation_common Btk _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; TEAEDSIEMYEWYSKHMTRS QAEQLLKQEGKEGGFIVRDS SKAGKYTVSVFAKSTGDPQG VIRHYVVCSTPQSQYYLAEK HLFSTIPELINYHQHNSAGL ISRLKYPVSQQNKNAPST ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 270 THR 2 271 GLU 3 272 ALA 4 273 GLU 5 274 ASP 6 275 SER 7 276 ILE 8 277 GLU 9 278 MET 10 279 TYR 11 280 GLU 12 281 TRP 13 282 TYR 14 283 SER 15 284 LYS 16 285 HIS 17 286 MET 18 287 THR 19 288 ARG 20 289 SER 21 290 GLN 22 291 ALA 23 292 GLU 24 293 GLN 25 294 LEU 26 295 LEU 27 296 LYS 28 297 GLN 29 298 GLU 30 299 GLY 31 300 LYS 32 301 GLU 33 302 GLY 34 303 GLY 35 304 PHE 36 305 ILE 37 306 VAL 38 307 ARG 39 308 ASP 40 309 SER 41 310 SER 42 311 LYS 43 312 ALA 44 313 GLY 45 314 LYS 46 315 TYR 47 316 THR 48 317 VAL 49 318 SER 50 319 VAL 51 320 PHE 52 321 ALA 53 322 LYS 54 323 SER 55 324 THR 56 325 GLY 57 326 ASP 58 327 PRO 59 328 GLN 60 329 GLY 61 330 VAL 62 331 ILE 63 332 ARG 64 333 HIS 65 334 TYR 66 335 VAL 67 336 VAL 68 337 CYS 69 338 SER 70 339 THR 71 340 PRO 72 341 GLN 73 342 SER 74 343 GLN 75 344 TYR 76 345 TYR 77 346 LEU 78 347 ALA 79 348 GLU 80 349 LYS 81 350 HIS 82 351 LEU 83 352 PHE 84 353 SER 85 354 THR 86 355 ILE 87 356 PRO 88 357 GLU 89 358 LEU 90 359 ILE 91 360 ASN 92 361 TYR 93 362 HIS 94 363 GLN 95 364 HIS 96 365 ASN 97 366 SER 98 367 ALA 99 368 GLY 100 369 LEU 101 370 ILE 102 371 SER 103 372 ARG 104 373 LEU 105 374 LYS 106 375 TYR 107 376 PRO 108 377 VAL 109 378 SER 110 379 GLN 111 380 GLN 112 381 ASN 113 382 LYS 114 383 ASN 115 384 ALA 116 385 PRO 117 386 SER 118 387 THR 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 2GE9 "Solution Structures Of The Sh2 Domain Of Bruton's Tyrosine Kinase" 100.00 125 100.00 100.00 1.67e-81 DBJ BAG37008 "unnamed protein product [Homo sapiens]" 100.00 659 100.00 100.00 5.60e-75 DBJ BAJ20236 "Bruton agammaglobulinemia tyrosine kinase [synthetic construct]" 100.00 659 100.00 100.00 5.84e-75 EMBL CAA41728 "agammaglobulinaemia tyrosine kinase [Homo sapiens]" 100.00 659 100.00 100.00 5.84e-75 EMBL CAI59837 "tyrosine-protein kinase BTK isoform 52 [Homo sapiens]" 50.00 128 100.00 100.00 1.39e-34 GB AAA37316 "tyrosine kinase [Mus musculus]" 100.00 659 98.31 100.00 1.05e-73 GB AAA61479 "Bruton agammaglobulinemia [Homo sapiens]" 100.00 659 100.00 100.00 5.84e-75 GB AAA66943 "Bruton agammaglobulinemia tyrosine kinase [Mus musculus]" 100.00 659 98.31 100.00 1.04e-73 GB AAB47246 "Bruton's tyrosine kinase [Mus musculus]" 100.00 659 98.31 100.00 1.04e-73 GB AAB60639 "Bruton agammaglobulinemia tyrosine kinase [Homo sapiens]" 100.00 659 100.00 100.00 5.84e-75 PRF 1906334A "protein Tyr kinase" 100.00 659 100.00 100.00 5.84e-75 REF NP_000052 "tyrosine-protein kinase BTK isoform 1 [Homo sapiens]" 100.00 659 100.00 100.00 5.84e-75 REF NP_001007799 "tyrosine-protein kinase BTK [Rattus norvegicus]" 100.00 660 98.31 100.00 1.11e-73 REF NP_001029761 "tyrosine-protein kinase BTK [Bos taurus]" 100.00 659 99.15 100.00 2.74e-74 REF NP_001230505 "Bruton agammaglobulinemia tyrosine kinase [Sus scrofa]" 100.00 659 98.31 100.00 5.89e-74 REF NP_001274273 "tyrosine-protein kinase BTK isoform 3 [Homo sapiens]" 100.00 693 100.00 100.00 1.07e-74 SP P35991 "RecName: Full=Tyrosine-protein kinase BTK; AltName: Full=Agammaglobulinemia tyrosine kinase; Short=ATK; AltName: Full=B-cell pr" 100.00 659 98.31 100.00 1.04e-73 SP Q06187 "RecName: Full=Tyrosine-protein kinase BTK; AltName: Full=Agammaglobulinemia tyrosine kinase; Short=ATK; AltName: Full=B-cell pr" 100.00 659 100.00 100.00 5.84e-75 TPG DAA13119 "TPA: Bruton agammaglobulinemia tyrosine kinase [Bos taurus]" 100.00 659 99.15 100.00 2.74e-74 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Btk 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 $Btk 'recombinant technology' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Btk . mM 0.6 2 '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Drx _Field_strength 600 _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'sh2 monomer' _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 THR N N 116.53 0.05 1 2 . 1 THR H H 8.17 0.01 1 3 . 1 THR C C 174.35 0.05 1 4 . 1 THR CA C 61.66 0.05 1 5 . 1 THR HA H 4.31 0.01 1 6 . 1 THR CB C 69.98 0.05 1 7 . 1 THR HB H 4.2 0.01 1 8 . 1 THR HG2 H 1.12 0.01 1 9 . 2 GLU N N 123.7 0.05 1 10 . 2 GLU H H 8.56 0.01 1 11 . 2 GLU C C 176.51 0.05 1 12 . 2 GLU CA C 56.89 0.05 1 13 . 2 GLU HA H 4.26 0.01 1 14 . 2 GLU CB C 29.9 0.05 1 15 . 2 GLU HB2 H 1.91 0.01 2 16 . 2 GLU HB3 H 2.07 0.01 2 17 . 2 GLU HG2 H 2.31 0.01 2 18 . 2 GLU HG3 H 2.35 0.01 2 19 . 3 ALA N N 124.86 0.05 1 20 . 3 ALA H H 8.28 0.01 1 21 . 3 ALA C C 178.02 0.05 1 22 . 3 ALA CA C 52.94 0.05 1 23 . 3 ALA HA H 4.27 0.01 1 24 . 3 ALA CB C 19.15 0.05 1 25 . 3 ALA HB H 1.37 0.01 1 26 . 4 GLU N N 120.27 0.05 1 27 . 4 GLU H H 8.27 0.01 1 28 . 4 GLU C C 176.43 0.05 1 29 . 4 GLU CA C 56.95 0.05 1 30 . 4 GLU HA H 4.17 0.01 1 31 . 4 GLU CB C 29.99 0.05 1 32 . 4 GLU HB2 H 1.91 0.01 2 33 . 4 GLU HB3 H 2.07 0.01 2 34 . 4 GLU HG2 H 2.26 0.01 2 35 . 4 GLU HG3 H 2.35 0.01 2 36 . 5 ASP N N 121.69 0.05 1 37 . 5 ASP H H 8.27 0.01 1 38 . 5 ASP C C 175.81 0.05 1 39 . 5 ASP CA C 54.26 0.05 1 40 . 5 ASP HA H 4.63 0.01 1 41 . 5 ASP CB C 41.33 0.05 1 42 . 5 ASP HB2 H 2.65 0.01 2 43 . 5 ASP HB3 H 2.71 0.01 2 44 . 6 SER N N 116.33 0.05 1 45 . 6 SER H H 7.94 0.01 1 46 . 6 SER C C 174.64 0.05 1 47 . 6 SER CA C 57.88 0.05 1 48 . 6 SER HA H 4.45 0.01 1 49 . 6 SER CB C 64.37 0.05 1 50 . 6 SER HB2 H 3.77 0.01 2 51 . 6 SER HB3 H 3.96 0.01 2 52 . 7 ILE N N 123.25 0.05 1 53 . 7 ILE H H 8.32 0.01 1 54 . 7 ILE C C 174.96 0.05 1 55 . 7 ILE CA C 62.95 0.05 1 56 . 7 ILE HA H 3.96 0.01 1 57 . 7 ILE CB C 38.46 0.05 1 58 . 7 ILE HB H 1.67 0.01 1 59 . 7 ILE HG2 H 0.45 0.01 4 60 . 8 GLU N N 116.79 0.05 1 61 . 8 GLU H H 7.8 0.01 1 62 . 8 GLU C C 177.13 0.05 1 63 . 8 GLU CA C 58.25 0.05 1 64 . 8 GLU HA H 4 0.01 1 65 . 8 GLU CB C 28.79 0.05 1 66 . 8 GLU HB2 H 1.86 0.01 2 67 . 8 GLU HB3 H 2.04 0.01 2 68 . 8 GLU HG2 H 2.25 0.01 2 69 . 8 GLU HG3 H 2.27 0.01 2 70 . 9 MET N N 115.7 0.05 1 71 . 9 MET H H 7.76 0.01 1 72 . 9 MET C C 176.1 0.05 1 73 . 9 MET CA C 55.59 0.05 1 74 . 9 MET HA H 4.18 0.01 1 75 . 9 MET CB C 31.25 0.05 1 76 . 9 MET HB2 H 2.2 0.01 2 77 . 9 MET HB3 H 2.21 0.01 2 78 . 9 MET HG2 H 2.69 0.01 1 79 . 9 MET HG3 H 2.69 0.01 1 80 . 9 MET HE H 1.73 0.01 1 81 . 10 TYR N N 119.9 0.05 1 82 . 10 TYR H H 7.25 0.01 1 83 . 10 TYR C C 177.57 0.05 1 84 . 10 TYR CA C 58.38 0.05 1 85 . 10 TYR HA H 3.96 0.01 1 86 . 10 TYR CB C 37.82 0.05 1 87 . 10 TYR HB2 H 2.47 0.01 2 88 . 10 TYR HB3 H 2.51 0.01 2 89 . 11 GLU N N 122.24 0.05 1 90 . 11 GLU H H 9.11 0.01 1 91 . 11 GLU C C 175.82 0.05 1 92 . 11 GLU CA C 57.97 0.05 1 93 . 11 GLU HA H 3.96 0.01 1 94 . 11 GLU CB C 29.1 0.05 1 95 . 11 GLU HB2 H 1.91 0.01 2 96 . 11 GLU HB3 H 1.97 0.01 2 97 . 11 GLU HG2 H 2.14 0.01 2 98 . 11 GLU HG3 H 2.17 0.01 2 99 . 12 TRP N N 110.67 0.05 1 100 . 12 TRP H H 6.24 0.01 1 101 . 12 TRP C C 174.83 0.05 1 102 . 12 TRP CA C 53.64 0.05 1 103 . 12 TRP HA H 4.4 0.01 1 104 . 12 TRP CB C 30.16 0.05 1 105 . 12 TRP HB2 H 2.62 0.01 2 106 . 12 TRP HB3 H 3.61 0.01 2 107 . 12 TRP HE1 H 10.73 0.01 1 108 . 12 TRP NE1 N 133.78 0.05 1 109 . 13 TYR N N 122.8 0.05 1 110 . 13 TYR H H 7.32 0.01 1 111 . 13 TYR C C 174.99 0.05 1 112 . 13 TYR CA C 56.15 0.05 1 113 . 13 TYR HA H 5.63 0.01 1 114 . 13 TYR CB C 39.26 0.05 1 115 . 13 TYR HB2 H 2.76 0.01 2 116 . 13 TYR HB3 H 2.81 0.01 2 117 . 14 SER N N 125.57 0.05 1 118 . 14 SER H H 8.42 0.01 1 119 . 14 SER C C 172.57 0.05 1 120 . 14 SER CA C 56.94 0.05 1 121 . 14 SER HA H 4.38 0.01 1 122 . 14 SER CB C 65.52 0.05 1 123 . 14 SER HB2 H 3.52 0.01 1 124 . 14 SER HB3 H 3.52 0.01 1 125 . 15 LYS N N 125.52 0.05 1 126 . 15 LYS H H 7.86 0.01 1 127 . 15 LYS C C 176.62 0.05 1 128 . 15 LYS CA C 57.25 0.05 1 129 . 15 LYS HA H 3.75 0.01 1 130 . 15 LYS CB C 33.17 0.05 1 131 . 15 LYS HB2 H 1.45 0.01 2 132 . 15 LYS HB3 H 1.54 0.01 2 133 . 15 LYS HG2 H 0.78 0.01 1 134 . 15 LYS HG3 H 0.78 0.01 1 135 . 15 LYS HD2 H 1.36 0.01 1 136 . 15 LYS HD3 H 1.36 0.01 1 137 . 15 LYS HE2 H 2.81 0.01 1 138 . 15 LYS HE3 H 2.81 0.01 1 139 . 16 HIS N N 117.71 0.05 1 140 . 16 HIS H H 8.7 0.01 1 141 . 16 HIS C C 173.93 0.05 1 142 . 16 HIS CA C 56.06 0.05 1 143 . 16 HIS HA H 4.43 0.01 1 144 . 16 HIS CB C 27.99 0.05 1 145 . 16 HIS HB2 H 3.14 0.01 2 146 . 16 HIS HB3 H 3.19 0.01 2 147 . 17 MET N N 121.56 0.05 1 148 . 17 MET H H 7.57 0.01 1 149 . 17 MET C C 176.1 0.05 1 150 . 17 MET CA C 56.25 0.05 1 151 . 17 MET HA H 4.62 0.01 1 152 . 17 MET CB C 34.1 0.05 1 153 . 17 MET HB2 H 1.98 0.01 1 154 . 17 MET HB3 H 1.98 0.01 1 155 . 17 MET HG2 H 2.64 0.01 1 156 . 17 MET HG3 H 2.64 0.01 1 157 . 17 MET HE H 1.69 0.01 1 158 . 18 THR N N 118.53 0.05 1 159 . 18 THR H H 8.35 0.01 1 160 . 18 THR C C 175.06 0.05 1 161 . 18 THR CA C 60.5 0.05 1 162 . 18 THR HA H 4.48 0.01 1 163 . 18 THR CB C 71.35 0.05 1 164 . 18 THR HB H 4.65 0.01 1 165 . 18 THR HG2 H 1.25 0.01 1 166 . 19 ARG N N 123.42 0.05 1 167 . 19 ARG H H 9.03 0.01 1 168 . 19 ARG C C 178.03 0.05 1 169 . 19 ARG CA C 60.53 0.05 1 170 . 19 ARG HA H 3.48 0.01 1 171 . 19 ARG CB C 30.22 0.05 1 172 . 19 ARG HB2 H 1.6 0.01 2 173 . 19 ARG HB3 H 2.26 0.01 2 174 . 19 ARG HG2 H 1.97 0.01 1 175 . 19 ARG HG3 H 1.97 0.01 1 176 . 19 ARG HD2 H 2.87 0.01 1 177 . 19 ARG HD3 H 2.87 0.01 1 178 . 20 SER N N 112.99 0.05 1 179 . 20 SER H H 8.49 0.01 1 180 . 20 SER C C 177.75 0.05 1 181 . 20 SER CA C 61.45 0.05 1 182 . 20 SER HA H 4.13 0.01 1 183 . 20 SER CB C 63 0.05 1 184 . 20 SER HB2 H 3.82 0.01 1 185 . 20 SER HB3 H 3.82 0.01 1 186 . 21 GLN N N 122.92 0.05 1 187 . 21 GLN H H 7.57 0.01 1 188 . 21 GLN C C 178.53 0.05 1 189 . 21 GLN CA C 58.72 0.05 1 190 . 21 GLN HA H 3.99 0.01 1 191 . 21 GLN CB C 28.81 0.05 1 192 . 21 GLN HB2 H 1.92 0.01 2 193 . 21 GLN HB3 H 1.94 0.01 2 194 . 21 GLN HG2 H 2.34 0.01 2 195 . 21 GLN HG3 H 2.38 0.01 2 196 . 22 ALA N N 122.82 0.05 1 197 . 22 ALA H H 8.5 0.01 1 198 . 22 ALA C C 179.27 0.05 1 199 . 22 ALA CA C 54.95 0.05 1 200 . 22 ALA HA H 4.13 0.01 1 201 . 22 ALA CB C 17.65 0.05 1 202 . 22 ALA HB H 1.38 0.01 1 203 . 23 GLU N N 115.86 0.05 1 204 . 23 GLU H H 8.3 0.01 1 205 . 23 GLU C C 178.01 0.05 1 206 . 23 GLU CA C 60.64 0.05 1 207 . 23 GLU HA H 3.84 0.01 1 208 . 23 GLU CB C 28.73 0.05 1 209 . 23 GLU HB2 H 2.06 0.01 2 210 . 23 GLU HB3 H 2.13 0.01 2 211 . 23 GLU HG2 H 2.3 0.01 2 212 . 23 GLU HG3 H 2.4 0.01 2 213 . 24 GLN N N 117.88 0.05 1 214 . 24 GLN H H 7.78 0.01 1 215 . 24 GLN C C 178.69 0.05 1 216 . 24 GLN CA C 59.11 0.05 1 217 . 24 GLN HA H 3.89 0.01 1 218 . 24 GLN CB C 27.85 0.05 1 219 . 24 GLN HB2 H 2.1 0.01 2 220 . 24 GLN HB3 H 2.12 0.01 2 221 . 24 GLN HG2 H 2.31 0.01 2 222 . 24 GLN HG3 H 2.4 0.01 2 223 . 25 LEU N N 120.8 0.05 1 224 . 25 LEU H H 8.01 0.01 1 225 . 25 LEU C C 175.25 0.05 1 226 . 25 LEU CA C 57.76 0.05 1 227 . 25 LEU HA H 3.99 0.01 1 228 . 25 LEU CB C 42.12 0.05 1 229 . 25 LEU HB2 H 1.56 0.01 1 230 . 25 LEU HB3 H 1.56 0.01 1 231 . 25 LEU HG H 1.45 0.01 1 232 . 25 LEU HD1 H 0.67 0.01 2 233 . 25 LEU HD2 H 0.68 0.01 2 234 . 26 LEU N N 118.54 0.05 1 235 . 26 LEU H H 8.35 0.01 1 236 . 26 LEU C C 179.83 0.05 1 237 . 26 LEU CA C 57.9 0.05 1 238 . 26 LEU HA H 3.79 0.01 1 239 . 26 LEU CB C 42.01 0.05 1 240 . 26 LEU HB2 H 1.46 0.01 1 241 . 26 LEU HB3 H 1.46 0.01 1 242 . 27 LYS N N 119.12 0.05 1 243 . 27 LYS H H 8 0.01 1 244 . 27 LYS C C 178.19 0.05 1 245 . 27 LYS CA C 59.2 0.05 1 246 . 27 LYS HA H 3.54 0.01 1 247 . 27 LYS CB C 32.46 0.05 1 248 . 27 LYS HB2 H 1.68 0.01 2 249 . 27 LYS HB3 H 1.74 0.01 2 250 . 27 LYS HD2 H 1.63 0.01 4 251 . 27 LYS HD3 H 1.63 0.01 4 252 . 27 LYS HE2 H 2.07 0.01 2 253 . 27 LYS HE3 H 2.34 0.01 2 254 . 28 GLN N N 119.54 0.05 1 255 . 28 GLN H H 7.85 0.01 1 256 . 28 GLN C C 178.25 0.05 1 257 . 28 GLN CA C 58.34 0.05 1 258 . 28 GLN HA H 3.85 0.01 1 259 . 28 GLN CB C 28.5 0.05 1 260 . 28 GLN HB2 H 2.07 0.01 2 261 . 28 GLN HB3 H 2.11 0.01 2 262 . 28 GLN HG2 H 2.26 0.01 2 263 . 28 GLN HG3 H 2.33 0.01 2 264 . 29 GLU N N 118.74 0.05 1 265 . 29 GLU H H 7.83 0.01 1 266 . 29 GLU C C 178.86 0.05 1 267 . 29 GLU CA C 58.35 0.05 1 268 . 29 GLU HA H 3.9 0.01 1 269 . 29 GLU CB C 28.56 0.05 1 270 . 29 GLU HB2 H 1.92 0.01 2 271 . 29 GLU HB3 H 2 0.01 2 272 . 29 GLU HG2 H 2.25 0.01 1 273 . 29 GLU HG3 H 2.25 0.01 1 274 . 30 GLY N N 104.6 0.05 1 275 . 30 GLY H H 7.83 0.01 1 276 . 30 GLY C C 173.56 0.05 1 277 . 30 GLY CA C 46.86 0.05 1 278 . 30 GLY HA2 H 2.95 0.01 2 279 . 30 GLY HA3 H 3.52 0.01 2 280 . 31 LYS N N 119.63 0.05 1 281 . 31 LYS H H 7.5 0.01 1 282 . 31 LYS C C 176.66 0.05 1 283 . 31 LYS CA C 54.61 0.05 1 284 . 31 LYS HA H 4.32 0.01 1 285 . 31 LYS CB C 33.62 0.05 1 286 . 31 LYS HB2 H 1.29 0.01 2 287 . 31 LYS HB3 H 1.39 0.01 2 288 . 31 LYS HG2 H 1 0.01 4 289 . 31 LYS HG3 H 1 0.01 4 290 . 31 LYS HE2 H 2.54 0.01 1 291 . 31 LYS HE3 H 2.54 0.01 1 292 . 32 GLU N N 128.45 0.05 1 293 . 32 GLU H H 9.18 0.01 1 294 . 32 GLU C C 176.77 0.05 1 295 . 32 GLU CA C 58.2 0.05 1 296 . 32 GLU HA H 4.21 0.01 1 297 . 32 GLU CB C 29.07 0.05 1 298 . 32 GLU HB2 H 2.13 0.01 2 299 . 32 GLU HB3 H 2.17 0.01 2 300 . 32 GLU HG2 H 2.37 0.01 1 301 . 32 GLU HG3 H 2.37 0.01 1 302 . 33 GLY N N 115.08 0.05 1 303 . 33 GLY H H 9.38 0.01 1 304 . 33 GLY C C 176.04 0.05 1 305 . 33 GLY CA C 46.65 0.05 1 306 . 33 GLY HA2 H 3.79 0.01 2 307 . 33 GLY HA3 H 4.18 0.01 2 308 . 34 GLY N N 111.54 0.05 1 309 . 34 GLY H H 8.65 0.01 1 310 . 34 GLY C C 172.97 0.05 1 311 . 34 GLY CA C 45.97 0.05 1 312 . 34 GLY HA2 H 3.64 0.01 2 313 . 34 GLY HA3 H 5.39 0.01 2 314 . 35 PHE N N 120.77 0.05 1 315 . 35 PHE H H 8.69 0.01 1 316 . 35 PHE C C 172.06 0.05 1 317 . 35 PHE CA C 55.72 0.05 1 318 . 35 PHE HA H 4.41 0.01 1 319 . 35 PHE CB C 43.93 0.05 1 320 . 35 PHE HB2 H 2.77 0.01 2 321 . 35 PHE HB3 H 2.92 0.01 2 322 . 36 ILE N N 119.62 0.05 1 323 . 36 ILE H H 8.84 0.01 1 324 . 36 ILE C C 174.07 0.05 1 325 . 36 ILE CA C 60.26 0.05 1 326 . 36 ILE HA H 4.27 0.01 1 327 . 36 ILE CB C 45 0.05 1 328 . 36 ILE HB H 1.89 0.01 1 329 . 36 ILE HG12 H 1.25 0.01 2 330 . 36 ILE HG13 H 1.5 0.01 2 331 . 36 ILE HG2 H 0.95 0.01 4 332 . 36 ILE HD1 H 0.72 0.01 4 333 . 37 VAL N N 127.51 0.05 1 334 . 37 VAL H H 8.94 0.01 1 335 . 37 VAL C C 173.4 0.05 1 336 . 37 VAL CA C 61.55 0.05 1 337 . 37 VAL HA H 5.2 0.01 1 338 . 37 VAL CB C 32.24 0.05 1 339 . 37 VAL HB H 2.6 0.01 1 340 . 37 VAL HG1 H 0.98 0.01 4 341 . 37 VAL HG2 H 1.01 0.01 4 342 . 38 ARG N N 124.01 0.05 1 343 . 38 ARG H H 9.4 0.01 1 344 . 38 ARG C C 174.91 0.05 1 345 . 38 ARG CA C 53.39 0.05 1 346 . 38 ARG HA H 5.34 0.01 1 347 . 38 ARG CB C 33.72 0.05 1 348 . 38 ARG HB2 H 2.11 0.01 4 349 . 38 ARG HG2 H 1.57 0.01 4 350 . 38 ARG HG3 H 1.57 0.01 4 351 . 38 ARG HD2 H 3.94 0.01 1 352 . 38 ARG HD3 H 3.94 0.01 1 353 . 39 ASP N N 121.49 0.05 1 354 . 39 ASP H H 8.45 0.01 1 355 . 39 ASP C C 176.22 0.05 1 356 . 39 ASP CA C 55.24 0.05 1 357 . 39 ASP HA H 4.87 0.01 1 358 . 39 ASP CB C 41.04 0.05 1 359 . 39 ASP HB2 H 2.6 0.01 2 360 . 39 ASP HB3 H 2.81 0.01 2 361 . 40 SER N N 117.61 0.05 1 362 . 40 SER H H 8.23 0.01 1 363 . 40 SER C C 175.1 0.05 1 364 . 40 SER CA C 56.94 0.05 1 365 . 40 SER HA H 4.57 0.01 1 366 . 40 SER CB C 64.27 0.05 1 367 . 40 SER HB2 H 3.68 0.01 2 368 . 40 SER HB3 H 3.81 0.01 2 369 . 41 SER N N 121.62 0.05 1 370 . 41 SER H H 9.5 0.01 1 371 . 41 SER C C 175.62 0.05 1 372 . 41 SER CA C 60.56 0.05 1 373 . 41 SER HA H 4.14 0.01 1 374 . 41 SER CB C 62.77 0.05 1 375 . 41 SER HB2 H 3.81 0.01 1 376 . 41 SER HB3 H 3.81 0.01 1 377 . 42 LYS N N 124.16 0.05 1 378 . 42 LYS H H 8.21 0.01 1 379 . 42 LYS C C 175.01 0.05 1 380 . 42 LYS CA C 55.72 0.05 1 381 . 42 LYS HA H 4.27 0.01 1 382 . 42 LYS CB C 31.84 0.05 1 383 . 42 LYS HB2 H 1.64 0.01 2 384 . 42 LYS HB3 H 1.68 0.01 2 385 . 42 LYS HG2 H 1.31 0.01 1 386 . 42 LYS HG3 H 1.31 0.01 1 387 . 42 LYS HD2 H 2.08 0.01 1 388 . 42 LYS HD3 H 2.08 0.01 1 389 . 42 LYS HE2 H 3.94 0.01 1 390 . 42 LYS HE3 H 3.94 0.01 1 391 . 43 ALA N N 126.1 0.05 1 392 . 43 ALA H H 8.07 0.01 1 393 . 43 ALA C C 178.63 0.05 1 394 . 43 ALA CA C 53.5 0.05 1 395 . 43 ALA HA H 4.1 0.01 1 396 . 43 ALA CB C 18.7 0.05 1 397 . 43 ALA HB H 1.3 0.01 1 398 . 44 GLY N N 110.65 0.05 1 399 . 44 GLY H H 8.54 0.01 1 400 . 44 GLY C C 173.63 0.05 1 401 . 44 GLY CA C 45.49 0.05 1 402 . 44 GLY HA2 H 3.63 0.01 2 403 . 44 GLY HA3 H 3.96 0.01 2 404 . 45 LYS N N 118.78 0.05 1 405 . 45 LYS H H 7.64 0.01 1 406 . 45 LYS C C 176.05 0.05 1 407 . 45 LYS CA C 54.54 0.05 1 408 . 45 LYS HA H 4.64 0.01 1 409 . 45 LYS CB C 33.53 0.05 1 410 . 45 LYS HB2 H 1.67 0.01 2 411 . 45 LYS HB3 H 1.76 0.01 2 412 . 45 LYS HG2 H 1.31 0.01 1 413 . 45 LYS HG3 H 1.31 0.01 1 414 . 45 LYS HD2 H 1.56 0.01 1 415 . 45 LYS HD3 H 1.56 0.01 1 416 . 45 LYS HE2 H 2.91 0.01 1 417 . 45 LYS HE3 H 2.91 0.01 1 418 . 46 TYR N N 122.24 0.05 1 419 . 46 TYR H H 9.07 0.01 1 420 . 46 TYR C C 174.9 0.05 1 421 . 46 TYR CA C 57.35 0.05 1 422 . 46 TYR HA H 5.26 0.01 1 423 . 46 TYR CB C 41.63 0.05 1 424 . 46 TYR HB2 H 2.4 0.01 2 425 . 46 TYR HB3 H 2.92 0.01 2 426 . 47 THR N N 118.12 0.05 1 427 . 47 THR H H 9.28 0.01 1 428 . 47 THR C C 172.3 0.05 1 429 . 47 THR CA C 61.17 0.05 1 430 . 47 THR HA H 5.08 0.01 1 431 . 47 THR CB C 71.76 0.05 1 432 . 47 THR HB H 3.6 0.01 1 433 . 47 THR HG2 H 1.14 0.01 1 434 . 48 VAL N N 127.36 0.05 1 435 . 48 VAL H H 9.45 0.01 1 436 . 48 VAL C C 175.05 0.05 1 437 . 48 VAL CA C 61.14 0.05 1 438 . 48 VAL HA H 4.9 0.01 1 439 . 48 VAL CB C 32.68 0.05 1 440 . 48 VAL HB H 2.18 0.01 1 441 . 48 VAL HG1 H 0.81 0.01 1 442 . 48 VAL HG2 H 0.81 0.01 1 443 . 49 SER N N 127.78 0.05 1 444 . 49 SER H H 9.58 0.01 1 445 . 49 SER C C 173.24 0.05 1 446 . 49 SER CA C 58.52 0.05 1 447 . 49 SER HA H 5.39 0.01 1 448 . 49 SER CB C 64.66 0.05 1 449 . 49 SER HB2 H 3.61 0.01 1 450 . 49 SER HB3 H 3.61 0.01 1 451 . 50 VAL N N 124.13 0.05 1 452 . 50 VAL H H 8.96 0.01 1 453 . 50 VAL C C 172.55 0.05 1 454 . 50 VAL CA C 60.05 0.05 1 455 . 50 VAL HA H 5.23 0.01 1 456 . 50 VAL CB C 35.89 0.05 1 457 . 50 VAL HB H 1.85 0.01 1 458 . 50 VAL HG1 H 0.88 0.01 4 459 . 50 VAL HG2 H 0.93 0.01 4 460 . 51 PHE N N 128.25 0.05 1 461 . 51 PHE H H 8.8 0.01 1 462 . 51 PHE CA C 56.37 0.05 1 463 . 51 PHE HA H 5.44 0.01 1 464 . 51 PHE HB2 H 2.79 0.01 2 465 . 51 PHE HB3 H 3.24 0.01 2 466 . 52 ALA N N 129.23 0.05 1 467 . 52 ALA H H 8.51 0.01 1 468 . 52 ALA C C 174.64 0.05 1 469 . 52 ALA CA C 50.84 0.05 1 470 . 52 ALA HA H 4.48 0.01 1 471 . 52 ALA CB C 22.74 0.05 1 472 . 52 ALA HB H 1.22 0.01 1 473 . 53 LYS N N 119.47 0.05 1 474 . 53 LYS H H 8.77 0.01 1 475 . 53 LYS C C 175.93 0.05 1 476 . 53 LYS CA C 55.88 0.05 1 477 . 53 LYS HA H 4.33 0.01 1 478 . 53 LYS CB C 33.85 0.05 1 479 . 53 LYS HB2 H 2.07 0.01 1 480 . 53 LYS HB3 H 2.07 0.01 1 481 . 53 LYS HG2 H 1.22 0.01 1 482 . 53 LYS HG3 H 1.22 0.01 1 483 . 53 LYS HD2 H 1.67 0.01 1 484 . 53 LYS HD3 H 1.67 0.01 1 485 . 54 SER C C 173.92 0.05 1 486 . 54 SER CA C 58.14 0.05 1 487 . 54 SER HA H 4.47 0.01 1 488 . 54 SER CB C 63.78 0.05 1 489 . 54 SER HB2 H 3.85 0.01 1 490 . 54 SER HB3 H 3.85 0.01 1 491 . 55 THR N N 121.31 0.05 1 492 . 55 THR H H 7.76 0.01 1 493 . 55 THR C C 175.39 0.05 1 494 . 55 THR CA C 63.35 0.05 1 495 . 55 THR HA H 4.2 0.01 1 496 . 55 THR CB C 70.58 0.05 1 497 . 55 THR HB H 4.1 0.01 1 498 . 55 THR HG2 H 1.1 0.01 1 499 . 56 GLY N N 111.06 0.05 1 500 . 56 GLY H H 8.4 0.01 1 501 . 56 GLY C C 173.53 0.05 1 502 . 56 GLY CA C 45.5 0.05 1 503 . 56 GLY HA2 H 3.88 0.01 1 504 . 56 GLY HA3 H 3.88 0.01 1 505 . 57 ASP N N 120.79 0.05 1 506 . 57 ASP H H 7.47 0.01 1 507 . 57 ASP CA C 51.69 0.05 1 508 . 57 ASP HA H 5.05 0.01 1 509 . 57 ASP CB C 42.3 0.05 1 510 . 57 ASP HB2 H 2.5 0.01 1 511 . 57 ASP HB3 H 2.5 0.01 1 512 . 58 PRO C C 177.65 0.05 1 513 . 58 PRO CA C 64.44 0.05 1 514 . 58 PRO HA H 4.43 0.01 1 515 . 58 PRO CB C 39.52 0.05 1 516 . 58 PRO HB2 H 2 0.01 2 517 . 58 PRO HB3 H 2.28 0.01 2 518 . 58 PRO HG2 H 1.94 0.01 1 519 . 58 PRO HG3 H 1.94 0.01 1 520 . 58 PRO HD2 H 3.59 0.01 2 521 . 58 PRO HD3 H 3.74 0.01 2 522 . 59 GLN N N 117.29 0.05 1 523 . 59 GLN H H 8.44 0.01 1 524 . 59 GLN C C 176.64 0.05 1 525 . 59 GLN CA C 56.41 0.05 1 526 . 59 GLN HA H 4.4 0.01 1 527 . 59 GLN CB C 28.97 0.05 1 528 . 59 GLN HB2 H 1.86 0.01 2 529 . 59 GLN HB3 H 2.31 0.01 2 530 . 59 GLN HG2 H 2.41 0.01 1 531 . 59 GLN HG3 H 2.41 0.01 1 532 . 60 GLY N N 108.13 0.05 1 533 . 60 GLY H H 7.82 0.01 1 534 . 60 GLY C C 172.11 0.05 1 535 . 60 GLY CA C 44.72 0.05 1 536 . 60 GLY HA2 H 3.68 0.01 2 537 . 60 GLY HA3 H 3.92 0.01 2 538 . 61 VAL N N 118.86 0.05 1 539 . 61 VAL H H 8.25 0.01 1 540 . 61 VAL C C 173.04 0.05 1 541 . 61 VAL CA C 59.86 0.05 1 542 . 61 VAL HA H 4.31 0.01 1 543 . 61 VAL CB C 34.93 0.05 1 544 . 61 VAL HB H 1.78 0.01 1 545 . 61 VAL HG1 H 0.7 0.01 4 546 . 61 VAL HG2 H 0.72 0.01 4 547 . 62 ILE N N 122.29 0.05 1 548 . 62 ILE H H 8.09 0.01 1 549 . 62 ILE C C 176.31 0.05 1 550 . 62 ILE CA C 59.1 0.05 1 551 . 62 ILE HA H 5.09 0.01 1 552 . 62 ILE CB C 41.15 0.05 1 553 . 62 ILE HG12 H 1.5 0.01 4 554 . 62 ILE HG13 H 1.57 0.01 4 555 . 62 ILE HD1 H 0.25 0.01 4 556 . 64 HIS C C 175.19 0.05 1 557 . 64 HIS CA C 54.37 0.05 1 558 . 64 HIS HA H 5.08 0.01 1 559 . 64 HIS CB C 31.83 0.05 1 560 . 64 HIS HB2 H 2.52 0.01 2 561 . 64 HIS HB3 H 2.78 0.01 2 562 . 65 TYR N N 125.74 0.05 1 563 . 65 TYR H H 9.65 0.01 1 564 . 65 TYR C C 174.55 0.05 1 565 . 65 TYR CA C 56.81 0.05 1 566 . 65 TYR HA H 4.8 0.01 1 567 . 65 TYR CB C 40.71 0.05 1 568 . 65 TYR HB2 H 2.81 0.01 2 569 . 65 TYR HB3 H 3 0.01 2 570 . 66 VAL N N 126.69 0.05 1 571 . 66 VAL H H 8.56 0.01 1 572 . 66 VAL C C 176 0.05 1 573 . 66 VAL CA C 62.69 0.05 1 574 . 66 VAL HA H 4.32 0.01 1 575 . 66 VAL CB C 32.47 0.05 1 576 . 66 VAL HB H 1.93 0.01 1 577 . 66 VAL HG1 H 0.97 0.01 4 578 . 66 VAL HG2 H 1.26 0.01 4 579 . 67 VAL N N 127.41 0.05 1 580 . 67 VAL H H 8.75 0.01 1 581 . 67 VAL C C 176.08 0.05 1 582 . 67 VAL CA C 63.54 0.05 1 583 . 67 VAL HA H 3.85 0.01 1 584 . 67 VAL CB C 29.85 0.05 1 585 . 67 VAL HB H 2.4 0.01 1 586 . 67 VAL HG1 H 0.71 0.01 4 587 . 67 VAL HG2 H 0.88 0.01 4 588 . 68 CYS N N 130.4 0.05 1 589 . 68 CYS H H 8.39 0.01 1 590 . 68 CYS C C 173.23 0.05 1 591 . 68 CYS CA C 59.08 0.05 1 592 . 68 CYS HA H 4.39 0.01 1 593 . 68 CYS CB C 28.31 0.05 1 594 . 68 CYS HB2 H 1.22 0.01 2 595 . 68 CYS HB3 H 2.13 0.01 2 596 . 69 SER N N 113.55 0.05 1 597 . 69 SER H H 8.3 0.01 1 598 . 69 SER C C 175.34 0.05 1 599 . 69 SER CA C 56.29 0.05 1 600 . 69 SER HA H 5.75 0.01 1 601 . 69 SER CB C 66.58 0.05 1 602 . 69 SER HB2 H 3.63 0.01 1 603 . 69 SER HB3 H 3.63 0.01 1 604 . 70 THR N N 114.3 0.05 1 605 . 70 THR H H 8.72 0.01 1 606 . 70 THR C C 175.44 0.05 1 607 . 70 THR CA C 59.07 0.05 1 608 . 70 THR HA H 5.05 0.01 1 609 . 70 THR CB C 69.17 0.05 1 610 . 70 THR HB H 4.7 0.01 1 611 . 70 THR HG2 H 1.28 0.01 1 612 . 71 PRO C C 176.88 0.05 1 613 . 71 PRO CA C 64.4 0.05 1 614 . 71 PRO HA H 4.47 0.01 1 615 . 71 PRO CB C 31.13 0.05 1 616 . 71 PRO HB2 H 2.07 0.01 2 617 . 71 PRO HB3 H 2.43 0.01 2 618 . 71 PRO HG2 H 2.28 0.01 1 619 . 71 PRO HG3 H 2.38 0.01 1 620 . 71 PRO HD2 H 3.82 0.01 1 621 . 71 PRO HD3 H 3.82 0.01 1 622 . 72 GLN N N 115.01 0.05 1 623 . 72 GLN H H 7.17 0.01 1 624 . 72 GLN C C 174.65 0.05 1 625 . 72 GLN CA C 55.78 0.05 1 626 . 72 GLN HA H 4.41 0.01 1 627 . 72 GLN CB C 26.92 0.05 1 628 . 72 GLN HB2 H 1.77 0.01 2 629 . 72 GLN HB3 H 2.21 0.01 2 630 . 72 GLN HG2 H 2.38 0.01 1 631 . 72 GLN HG3 H 2.38 0.01 1 632 . 73 SER N N 112.02 0.05 1 633 . 73 SER H H 8.08 0.01 1 634 . 73 SER C C 173.68 0.05 1 635 . 73 SER CA C 58.81 0.05 1 636 . 73 SER HA H 3.7 0.01 1 637 . 73 SER CB C 61.54 0.05 1 638 . 73 SER HB2 H 3.99 0.01 1 639 . 73 SER HB3 H 3.99 0.01 1 640 . 74 GLN N N 114.45 0.05 1 641 . 74 GLN H H 6.91 0.01 1 642 . 74 GLN C C 174.89 0.05 1 643 . 74 GLN CA C 53.92 0.05 1 644 . 74 GLN HA H 4.55 0.01 1 645 . 74 GLN CB C 30.99 0.05 1 646 . 74 GLN HB2 H 1.79 0.01 1 647 . 74 GLN HB3 H 1.79 0.01 1 648 . 74 GLN HG2 H 1.96 0.01 1 649 . 74 GLN HG3 H 1.96 0.01 1 650 . 75 TYR N N 119.81 0.05 1 651 . 75 TYR H H 9.27 0.01 1 652 . 75 TYR C C 175.99 0.05 1 653 . 75 TYR CA C 56.97 0.05 1 654 . 75 TYR HA H 5.7 0.01 1 655 . 75 TYR CB C 42.91 0.05 1 656 . 75 TYR HB2 H 2.38 0.01 2 657 . 75 TYR HB3 H 2.85 0.01 2 658 . 76 TYR N N 114.82 0.05 1 659 . 76 TYR H H 8.66 0.01 1 660 . 76 TYR C C 173.25 0.05 1 661 . 76 TYR CA C 57.83 0.05 1 662 . 76 TYR HA H 5.22 0.01 1 663 . 76 TYR CB C 40.55 0.05 1 664 . 76 TYR HB2 H 2.38 0.01 2 665 . 76 TYR HB3 H 2.9 0.01 2 666 . 77 LEU C C 176.73 0.05 1 667 . 77 LEU CA C 55.84 0.05 1 668 . 77 LEU HA H 4.61 0.01 1 669 . 77 LEU HB2 H 1.36 0.01 1 670 . 77 LEU HB3 H 1.36 0.01 1 671 . 77 LEU HG H 1.04 0.01 4 672 . 78 ALA N N 126.22 0.05 1 673 . 78 ALA H H 9.51 0.01 1 674 . 78 ALA C C 176.73 0.05 1 675 . 78 ALA CA C 51.01 0.05 1 676 . 78 ALA HA H 4.73 0.01 1 677 . 78 ALA CB C 21.62 0.05 1 678 . 78 ALA HB H 1.57 0.01 1 679 . 79 GLU N N 121.77 0.05 1 680 . 79 GLU H H 8.67 0.01 1 681 . 79 GLU C C 175.95 0.05 1 682 . 79 GLU CA C 58.64 0.05 1 683 . 79 GLU HA H 3.17 0.01 1 684 . 79 GLU CB C 29.56 0.05 1 685 . 79 GLU HB2 H 1.76 0.01 2 686 . 79 GLU HB3 H 1.78 0.01 2 687 . 79 GLU HG2 H 2.12 0.01 1 688 . 79 GLU HG3 H 2.12 0.01 1 689 . 80 LYS N N 114.33 0.05 1 690 . 80 LYS H H 7.88 0.01 1 691 . 80 LYS C C 175.88 0.05 1 692 . 80 LYS CA C 57.41 0.05 1 693 . 80 LYS HA H 3.65 0.01 1 694 . 80 LYS CB C 31.15 0.05 1 695 . 80 LYS HB2 H 1.43 0.01 2 696 . 80 LYS HB3 H 1.47 0.01 2 697 . 80 LYS HG2 H 1.04 0.01 4 698 . 80 LYS HG3 H 1.1 0.01 4 699 . 80 LYS HE2 H 2.79 0.01 1 700 . 80 LYS HE3 H 2.79 0.01 1 701 . 81 HIS N N 120.91 0.05 1 702 . 81 HIS H H 7.85 0.01 1 703 . 81 HIS C C 171.88 0.05 1 704 . 81 HIS CA C 54.81 0.05 1 705 . 81 HIS HA H 4.44 0.01 1 706 . 81 HIS CB C 29.16 0.05 1 707 . 81 HIS HB2 H 3.33 0.01 1 708 . 81 HIS HB3 H 3.33 0.01 1 709 . 82 LEU N N 122.68 0.05 1 710 . 82 LEU H H 7.28 0.01 1 711 . 82 LEU C C 176.82 0.05 1 712 . 82 LEU CA C 54.35 0.05 1 713 . 82 LEU HA H 4.83 0.01 1 714 . 82 LEU CB C 44.74 0.05 1 715 . 82 LEU HB2 H 1.14 0.01 1 716 . 82 LEU HB3 H 1.14 0.01 1 717 . 82 LEU HG H 1.29 0.01 1 718 . 82 LEU HD1 H 0.42 0.01 4 719 . 82 LEU HD2 H 0.5 0.01 4 720 . 83 PHE N N 117.83 0.05 1 721 . 83 PHE H H 9.08 0.01 1 722 . 83 PHE C C 176.35 0.05 1 723 . 83 PHE CA C 57.54 0.05 1 724 . 83 PHE HA H 4.77 0.01 1 725 . 83 PHE CB C 45.45 0.05 1 726 . 83 PHE HB2 H 2.63 0.01 2 727 . 83 PHE HB3 H 3.35 0.01 2 728 . 84 SER N N 116.98 0.05 1 729 . 84 SER H H 9.54 0.01 1 730 . 84 SER C C 173.76 0.05 1 731 . 84 SER CA C 61.24 0.05 1 732 . 84 SER HA H 4.62 0.01 1 733 . 84 SER CB C 64.18 0.05 1 734 . 84 SER HB2 H 4.12 0.01 1 735 . 84 SER HB3 H 4.12 0.01 1 736 . 85 THR N N 107.01 0.05 1 737 . 85 THR H H 7.42 0.01 1 738 . 85 THR C C 173.76 0.05 1 739 . 85 THR CA C 59.14 0.05 1 740 . 85 THR HA H 4.97 0.01 1 741 . 85 THR CB C 72.78 0.05 1 742 . 85 THR HB H 4.35 0.01 1 743 . 85 THR HG2 H 1.26 0.01 1 744 . 86 ILE N N 121.74 0.05 1 745 . 86 ILE H H 9.17 0.01 1 746 . 86 ILE C C 175.18 0.05 1 747 . 86 ILE CA C 64.68 0.05 1 748 . 86 ILE HA H 3.58 0.01 1 749 . 86 ILE HG12 H 1.47 0.01 4 750 . 87 PRO C C 178.55 0.05 1 751 . 87 PRO CA C 66.38 0.05 1 752 . 87 PRO HA H 3.95 0.01 1 753 . 87 PRO CB C 30.02 0.05 1 754 . 87 PRO HB2 H 1.83 0.01 2 755 . 87 PRO HB3 H 1.9 0.01 2 756 . 88 GLU N N 116.67 0.05 1 757 . 88 GLU H H 7.26 0.01 1 758 . 88 GLU C C 178.05 0.05 1 759 . 88 GLU CA C 59.46 0.05 1 760 . 88 GLU HA H 3.86 0.01 1 761 . 88 GLU CB C 30.57 0.05 1 762 . 88 GLU HB2 H 2.13 0.01 2 763 . 88 GLU HB3 H 2.23 0.01 2 764 . 88 GLU HG2 H 2.31 0.01 1 765 . 88 GLU HG3 H 2.31 0.01 1 766 . 89 LEU N N 123.73 0.05 1 767 . 89 LEU H H 7.23 0.01 1 768 . 89 LEU C C 177.75 0.05 1 769 . 89 LEU CA C 57.73 0.05 1 770 . 89 LEU HA H 3.09 0.01 1 771 . 89 LEU CB C 42.47 0.05 1 772 . 89 LEU HB2 H 1.37 0.01 1 773 . 89 LEU HB3 H 1.37 0.01 1 774 . 89 LEU HG H 1.34 0.01 1 775 . 89 LEU HD1 H 0.62 0.01 1 776 . 89 LEU HD2 H 0.62 0.01 1 777 . 90 ILE N N 118.91 0.05 1 778 . 90 ILE H H 8.1 0.01 1 779 . 90 ILE C C 177.67 0.05 1 780 . 90 ILE CA C 61.09 0.05 1 781 . 90 ILE HA H 3.1 0.01 1 782 . 90 ILE HB H 1.18 0.01 1 783 . 90 ILE HG2 H -0.4 0.01 4 784 . 91 ASN N N 117.04 0.05 1 785 . 91 ASN H H 7.91 0.01 1 786 . 91 ASN C C 177.85 0.05 1 787 . 91 ASN CA C 57.06 0.05 1 788 . 91 ASN HA H 4.48 0.01 1 789 . 91 ASN CB C 38.9 0.05 1 790 . 91 ASN HB2 H 2.63 0.01 2 791 . 91 ASN HB3 H 2.79 0.01 2 792 . 92 TYR N N 120.26 0.05 1 793 . 92 TYR H H 7.7 0.01 1 794 . 92 TYR C C 179.32 0.05 1 795 . 92 TYR CA C 62.17 0.05 1 796 . 92 TYR HA H 4 0.01 1 797 . 92 TYR CB C 38.91 0.05 1 798 . 92 TYR HB2 H 2.29 0.01 1 799 . 92 TYR HB3 H 2.29 0.01 1 800 . 93 HIS N N 118.36 0.05 1 801 . 93 HIS H H 7.6 0.01 1 802 . 93 HIS C C 176.4 0.05 1 803 . 93 HIS CA C 58.15 0.05 1 804 . 93 HIS CB C 26.99 0.05 1 805 . 94 GLN C C 176.96 0.05 1 806 . 94 GLN CA C 57.6 0.05 1 807 . 94 GLN HA H 4.41 0.01 1 808 . 94 GLN CB C 30.97 0.05 1 809 . 94 GLN HB2 H 1.86 0.01 2 810 . 94 GLN HB3 H 2.19 0.01 2 811 . 95 HIS N N 115.08 0.05 1 812 . 95 HIS H H 7.04 0.01 1 813 . 95 HIS C C 173.97 0.05 1 814 . 95 HIS CA C 56.69 0.05 1 815 . 95 HIS HA H 4.44 0.01 1 816 . 95 HIS CB C 30.87 0.05 1 817 . 95 HIS HB2 H 3.14 0.01 2 818 . 95 HIS HB3 H 3.19 0.01 2 819 . 96 ASN N N 118.52 0.05 1 820 . 96 ASN H H 7.43 0.01 1 821 . 96 ASN C C 177.47 0.05 1 822 . 96 ASN CA C 52.08 0.05 1 823 . 96 ASN HA H 4.66 0.01 1 824 . 96 ASN CB C 41.78 0.05 1 825 . 96 ASN HB2 H 1.55 0.01 2 826 . 96 ASN HB3 H 1.97 0.01 2 827 . 97 SER HB2 H 3.7 0.01 2 828 . 97 SER HB3 H 3.87 0.01 2 829 . 98 ALA N N 124.44 0.05 1 830 . 98 ALA H H 8.36 0.01 1 831 . 98 ALA HA H 4.09 0.01 1 832 . 98 ALA HB H 1.03 0.01 1 833 . 102 SER N N 117.29 0.05 1 834 . 102 SER H H 8.44 0.01 1 835 . 102 SER C C 174.31 0.05 1 836 . 102 SER CA C 58.16 0.05 1 837 . 102 SER HA H 4.43 0.01 1 838 . 102 SER CB C 64.29 0.05 1 839 . 102 SER HB2 H 3.83 0.01 1 840 . 102 SER HB3 H 3.83 0.01 1 841 . 103 ARG C C 173.01 0.05 1 842 . 103 ARG CA C 56.34 0.05 1 843 . 103 ARG CB C 33.17 0.05 1 844 . 104 LEU N N 119.66 0.05 1 845 . 104 LEU H H 10.1 0.01 1 846 . 104 LEU CA C 57.97 0.05 1 847 . 104 LEU HA H 4.55 0.01 1 848 . 104 LEU CB C 44.34 0.05 1 849 . 105 LYS C C 177.15 0.05 1 850 . 105 LYS CA C 58.82 0.05 1 851 . 105 LYS HA H 4.04 0.01 1 852 . 105 LYS CB C 35.14 0.05 1 853 . 105 LYS HB2 H 1.35 0.01 1 854 . 105 LYS HB3 H 1.35 0.01 1 855 . 105 LYS HG2 H 1.26 0.01 1 856 . 105 LYS HG3 H 1.26 0.01 1 857 . 105 LYS HD2 H 1.47 0.01 1 858 . 105 LYS HD3 H 1.47 0.01 1 859 . 106 TYR N N 118.1 0.05 1 860 . 106 TYR H H 7.73 0.01 1 861 . 106 TYR CA C 54.49 0.05 1 862 . 106 TYR HA H 5.17 0.01 1 863 . 106 TYR CB C 41.09 0.05 1 864 . 106 TYR HB2 H 2.56 0.01 2 865 . 106 TYR HB3 H 2.97 0.01 2 866 . 107 PRO C C 176.41 0.05 1 867 . 107 PRO CA C 61.97 0.05 1 868 . 107 PRO HA H 3.68 0.01 1 869 . 107 PRO CB C 31.64 0.05 1 870 . 107 PRO HB2 H 1.6 0.01 2 871 . 107 PRO HB3 H 1.62 0.01 2 872 . 107 PRO HD2 H 2.15 0.01 1 873 . 107 PRO HD3 H 2.15 0.01 1 874 . 108 VAL N N 126.85 0.05 1 875 . 108 VAL H H 8.14 0.01 1 876 . 108 VAL C C 174.3 0.05 1 877 . 108 VAL CA C 62.01 0.05 1 878 . 108 VAL HA H 4.11 0.01 1 879 . 108 VAL CB C 32.15 0.05 1 880 . 108 VAL HB H 1.72 0.01 1 881 . 108 VAL HG1 H 0.8 0.01 4 882 . 108 VAL HG2 H 0.89 0.01 4 883 . 109 SER N N 118.49 0.05 1 884 . 109 SER H H 8.18 0.01 1 885 . 109 SER C C 174.11 0.05 1 886 . 109 SER CA C 57.18 0.05 1 887 . 109 SER HA H 4.37 0.01 1 888 . 109 SER CB C 65.42 0.05 1 889 . 109 SER HB2 H 3.72 0.01 2 890 . 109 SER HB3 H 3.82 0.01 2 891 . 110 GLN N N 121.82 0.05 1 892 . 110 GLN H H 8.58 0.01 1 893 . 110 GLN C C 176.1 0.05 1 894 . 110 GLN CA C 56.3 0.05 1 895 . 110 GLN HA H 4.23 0.01 1 896 . 110 GLN CB C 29.51 0.05 1 897 . 110 GLN HB2 H 1.9 0.01 2 898 . 110 GLN HB3 H 2.06 0.01 2 899 . 110 GLN HG2 H 2.22 0.01 1 900 . 110 GLN HG3 H 2.22 0.01 1 901 . 111 GLN N N 122 0.05 1 902 . 111 GLN H H 8.38 0.01 1 903 . 111 GLN C C 175.94 0.05 1 904 . 111 GLN CA C 56.19 0.05 1 905 . 111 GLN HA H 4.23 0.01 1 906 . 111 GLN CB C 29.06 0.05 1 907 . 111 GLN HB2 H 1.9 0.01 2 908 . 111 GLN HB3 H 2.06 0.01 2 909 . 111 GLN HG2 H 2.31 0.01 1 910 . 111 GLN HG3 H 2.31 0.01 1 911 . 112 ASN N N 120.34 0.05 1 912 . 112 ASN H H 8.41 0.01 1 913 . 112 ASN C C 175.45 0.05 1 914 . 112 ASN CA C 53.29 0.05 1 915 . 112 ASN HA H 4.62 0.01 1 916 . 112 ASN CB C 38.51 0.05 1 917 . 112 ASN HB2 H 2.64 0.01 2 918 . 112 ASN HB3 H 2.74 0.01 2 919 . 113 LYS N N 122.64 0.05 1 920 . 113 LYS H H 8.26 0.01 1 921 . 113 LYS C C 176.43 0.05 1 922 . 113 LYS CA C 56.64 0.05 1 923 . 113 LYS HA H 4.21 0.01 1 924 . 113 LYS CB C 32.48 0.05 1 925 . 113 LYS HB2 H 1.71 0.01 1 926 . 113 LYS HB3 H 1.71 0.01 1 927 . 113 LYS HG2 H 1.29 0.01 1 928 . 113 LYS HG3 H 1.29 0.01 1 929 . 113 LYS HD2 H 1.68 0.01 2 930 . 113 LYS HD3 H 1.79 0.01 2 931 . 113 LYS HE2 H 2.78 0.01 2 932 . 113 LYS HE3 H 2.95 0.01 2 933 . 114 ASN N N 119.69 0.05 1 934 . 114 ASN H H 8.36 0.01 1 935 . 114 ASN C C 173.83 0.05 1 936 . 114 ASN CA C 53.16 0.05 1 937 . 114 ASN HA H 4.63 0.01 1 938 . 114 ASN CB C 38.99 0.05 1 939 . 114 ASN HB2 H 2.62 0.01 2 940 . 114 ASN HB3 H 2.75 0.01 2 941 . 115 ALA N N 125.97 0.05 1 942 . 115 ALA H H 8.05 0.01 1 943 . 115 ALA C C 175.25 0.05 1 944 . 115 ALA CA C 50.62 0.05 1 945 . 115 ALA HA H 4.52 0.01 1 946 . 115 ALA CB C 17.99 0.05 1 947 . 115 ALA HB H 1.29 0.01 1 stop_ save_