data_5402 #Corrected using PDB structure: 2GE9A # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 3 A HA 4.28 5.10 # 11 E HA 3.97 5.05 # 13 Y HA 5.64 4.54 # 27 K HA 3.55 2.73 # 32 E HA 4.22 3.49 # 35 F HA 4.42 5.29 # 36 I HA 4.28 5.38 # 52 A HA 4.49 3.33 # 60 G HA 3.81 5.03 # 69 S HA 5.76 4.66 # 82 L HA 4.84 5.67 # 85 T HA 4.98 3.47 # 90 I HA 3.11 3.84 #104 L HA 4.56 2.80 #107 P HA 3.69 5.21 #108 V HA 4.12 4.94 #109 S HA 4.38 5.27 #113 K HA 4.22 5.01 #115 A HA 4.53 3.77 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 12 W CA 53.69 58.95 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 11 E CB 29.21 35.72 # 41 S CB 62.88 67.91 # 58 P CB 39.63 31.73 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 41 S N 120.83 107.23 # 51 F N 127.46 117.09 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 12 W H 6.10 8.44 #104 L H 9.96 7.75 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.01 0.05 0.11 -0.07 -0.79 -0.14 # #bmr5402.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5402.str file): #HA CA CB CO N HN #N/A +0.08 +0.08 -0.07 -0.79 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.18 +/-0.22 +/-0.19 +/-0.44 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.578 0.937 0.989 0.688 0.663 0.516 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.199 0.930 1.100 0.969 2.198 0.391 # ####################### # 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 ; 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_ _BMRB_accession_number 5402 _BMRB_flat_file_name bmr5402.str _Entry_type new _Submission_date 2002-06-24 _Accession_date 2002-06-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 533 '15N chemical shifts' 101 '13C chemical shifts' 313 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-10-02 update author "Add and modify the assignment results" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _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 _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 _Page_first 163 _Page_last 164 _Year 2002 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_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state "all free" save_ ######################## # Monomeric polymers # ######################## save_Btk _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Bruton's tyrosine kinase" _Name_variant . _Abbreviation_common Btk _Mol_thiol_state "all free" ############################## # 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-03-18 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 EMBL CAA41728.1 "agammaglobulinaemia tyrosine kinase [Homosapiens]" 17.91 659 100 100 1e-63 EMBL CAB55876.1 "dJ164F3.4 (Bruton agammaglobulinemiatyrosine kinase) [Homo sapiens]" 17.91 659 100 100 1e-63 GenBank AAA61479.1 "Bruton agammaglobulinemia" 17.91 659 100 100 1e-63 GenBank AAB60639.1 "Bruton agammaglobulinemia tyrosine kinase" 17.91 659 100 100 1e-63 GenBank AAB64205.1 "Bruton's tyrosine kinase [Homo sapiens]" 17.91 659 100 100 1e-63 GenBank AAA66943.1 "Bruton agammaglobulinemia tyrosine kinase" 17.91 659 98 100 1e-62 GenBank AAQ02576.1 "Bruton agammaglobulinemia tyrosinekinase [synthetic construct]" 17.88 660 100 100 1e-63 PIR A45184 "protein-tyrosine kinase (EC 2.7.1.112),nonreceptor type, BTK - human" 17.91 659 100 100 1e-63 PIR I49553 "protein-tyrosine kinase (EC 2.7.1.112) emb -mouse" 17.91 659 98 100 1e-62 PRF 1906334A "protein Tyr kinase" 17.91 659 100 100 1e-63 REF XP_346345.1 "similar to Bruton agammaglobulinemiatyrosine kinase [Rattus norvegicus]" 18.85 626 98 100 1e-62 REF NP_000052.1 "Bruton agammaglobulinemia tyrosinekinase [Homo sapiens]" 17.91 659 100 100 1e-63 REF NP_038510.1 "Bruton agammaglobulinemia tyrosinekinase; Bruton's tyrosine kinase; X-linked immunedeficiency [Mus musculus]" 17.91 659 98 100 1e-62 SWISS-PROT Q06187 "BTK_HUMAN Tyrosine-protein kinase BTK (Bruton'styrosine kinase) (Agammaglobulinaemia tyrosine kinase)(ATK) (B cell progenitor kinase) (BPK)" 17.91 659 100 100 1e-63 SWISS-PROT P35991 "BTK_MOUSE Tyrosine-protein kinase BTK(Bruton's tyrosine kinase) (Agammaglobulinaemia tyrosinekinase) (ATK) (B cell progenitor kinase) (BPK) (KinaseEMB)" 17.91 659 98 100 1e-62 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 loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Btk . mM 0.6 2 . stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions 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 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 # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts 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" loop_ _Atom_shift_assign_ID _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 115.74 0.05 1 2 1 THR H H 8.17 0.01 1 3 1 THR C C 174.28 0.05 1 4 1 THR CA C 61.74 0.05 1 5 1 THR HA H 4.31 0.01 1 6 1 THR CB C 70.06 0.05 1 7 1 THR HB H 4.20 0.01 1 8 1 THR HG2 H 1.12 0.01 1 9 2 GLU N N 122.91 0.05 1 10 2 GLU H H 8.56 0.01 1 11 2 GLU C C 176.44 0.05 1 12 2 GLU CA C 56.97 0.05 1 13 2 GLU HA H 4.26 0.01 1 14 2 GLU CB C 29.98 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 124.07 0.05 1 20 3 ALA H H 8.28 0.01 1 21 3 ALA C C 177.95 0.05 1 22 3 ALA CA C 53.02 0.05 1 23 3 ALA HA H 4.27 0.01 1 24 3 ALA CB C 19.23 0.05 1 25 3 ALA HB H 1.37 0.01 1 26 4 GLU N N 119.48 0.05 1 27 4 GLU H H 8.27 0.01 1 28 4 GLU C C 176.36 0.05 1 29 4 GLU CA C 57.03 0.05 1 30 4 GLU HA H 4.17 0.01 1 31 4 GLU CB C 30.07 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 120.90 0.05 1 37 5 ASP H H 8.27 0.01 1 38 5 ASP C C 175.74 0.05 1 39 5 ASP CA C 54.34 0.05 1 40 5 ASP HA H 4.63 0.01 1 41 5 ASP CB C 41.41 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 115.54 0.05 1 45 6 SER H H 7.94 0.01 1 46 6 SER C C 174.57 0.05 1 47 6 SER CA C 57.96 0.05 1 48 6 SER HA H 4.45 0.01 1 49 6 SER CB C 64.45 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 122.46 0.05 1 53 7 ILE H H 8.32 0.01 1 54 7 ILE C C 174.89 0.05 1 55 7 ILE CA C 63.03 0.05 1 56 7 ILE HA H 3.96 0.01 1 57 7 ILE CB C 38.54 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 116.00 0.05 1 61 8 GLU H H 7.80 0.01 1 62 8 GLU C C 177.06 0.05 1 63 8 GLU CA C 58.33 0.05 1 64 8 GLU HA H 4.00 0.01 1 65 8 GLU CB C 28.87 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 114.91 0.05 1 71 9 MET H H 7.76 0.01 1 72 9 MET C C 176.03 0.05 1 73 9 MET CA C 55.67 0.05 1 74 9 MET HA H 4.18 0.01 1 75 9 MET CB C 31.33 0.05 1 76 9 MET HB2 H 2.20 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 119.11 0.05 1 82 10 TYR H H 7.25 0.01 1 83 10 TYR C C 177.50 0.05 1 84 10 TYR CA C 58.46 0.05 1 85 10 TYR HA H 3.96 0.01 1 86 10 TYR CB C 37.90 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 121.45 0.05 1 90 11 GLU H H 9.11 0.01 1 91 11 GLU C C 175.75 0.05 1 92 11 GLU CA C 58.05 0.05 1 93 11 GLU HA H 3.96 0.01 1 94 11 GLU CB C 29.18 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 109.88 0.05 1 100 12 TRP H H 6.24 0.01 1 101 12 TRP C C 174.76 0.05 1 102 12 TRP CA C 53.72 0.05 1 103 12 TRP HA H 4.40 0.01 1 104 12 TRP CB C 30.24 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 122.01 0.05 1 110 13 TYR H H 7.32 0.01 1 111 13 TYR C C 174.92 0.05 1 112 13 TYR CA C 56.23 0.05 1 113 13 TYR HA H 5.63 0.01 1 114 13 TYR CB C 39.34 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 124.78 0.05 1 118 14 SER H H 8.42 0.01 1 119 14 SER C C 172.50 0.05 1 120 14 SER CA C 57.02 0.05 1 121 14 SER HA H 4.38 0.01 1 122 14 SER CB C 65.60 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 124.73 0.05 1 126 15 LYS H H 7.86 0.01 1 127 15 LYS C C 176.55 0.05 1 128 15 LYS CA C 57.33 0.05 1 129 15 LYS HA H 3.75 0.01 1 130 15 LYS CB C 33.25 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 116.92 0.05 1 140 16 HIS H H 8.70 0.01 1 141 16 HIS C C 173.86 0.05 1 142 16 HIS CA C 56.14 0.05 1 143 16 HIS HA H 4.43 0.01 1 144 16 HIS CB C 28.07 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 120.77 0.05 1 148 17 MET H H 7.57 0.01 1 149 17 MET C C 176.03 0.05 1 150 17 MET CA C 56.33 0.05 1 151 17 MET HA H 4.62 0.01 1 152 17 MET CB C 34.18 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 117.74 0.05 1 159 18 THR H H 8.35 0.01 1 160 18 THR C C 174.99 0.05 1 161 18 THR CA C 60.58 0.05 1 162 18 THR HA H 4.48 0.01 1 163 18 THR CB C 71.43 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 122.63 0.05 1 167 19 ARG H H 9.03 0.01 1 168 19 ARG C C 177.96 0.05 1 169 19 ARG CA C 60.61 0.05 1 170 19 ARG HA H 3.48 0.01 1 171 19 ARG CB C 30.30 0.05 1 172 19 ARG HB2 H 1.60 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 112.20 0.05 1 179 20 SER H H 8.49 0.01 1 180 20 SER C C 177.68 0.05 1 181 20 SER CA C 61.53 0.05 1 182 20 SER HA H 4.13 0.01 1 183 20 SER CB C 63.08 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 122.13 0.05 1 187 21 GLN H H 7.57 0.01 1 188 21 GLN C C 178.46 0.05 1 189 21 GLN CA C 58.80 0.05 1 190 21 GLN HA H 3.99 0.01 1 191 21 GLN CB C 28.89 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 122.03 0.05 1 197 22 ALA H H 8.50 0.01 1 198 22 ALA C C 179.20 0.05 1 199 22 ALA CA C 55.03 0.05 1 200 22 ALA HA H 4.13 0.01 1 201 22 ALA CB C 17.73 0.05 1 202 22 ALA HB H 1.38 0.01 1 203 23 GLU N N 115.07 0.05 1 204 23 GLU H H 8.30 0.01 1 205 23 GLU C C 177.94 0.05 1 206 23 GLU CA C 60.72 0.05 1 207 23 GLU HA H 3.84 0.01 1 208 23 GLU CB C 28.81 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 2.30 0.01 2 212 23 GLU HG3 H 2.40 0.01 2 213 24 GLN N N 117.09 0.05 1 214 24 GLN H H 7.78 0.01 1 215 24 GLN C C 178.62 0.05 1 216 24 GLN CA C 59.19 0.05 1 217 24 GLN HA H 3.89 0.01 1 218 24 GLN CB C 27.93 0.05 1 219 24 GLN HB2 H 2.10 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 2.40 0.01 2 223 25 LEU N N 120.01 0.05 1 224 25 LEU H H 8.01 0.01 1 225 25 LEU C C 175.18 0.05 1 226 25 LEU CA C 57.84 0.05 1 227 25 LEU HA H 3.99 0.01 1 228 25 LEU CB C 42.20 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 117.75 0.05 1 235 26 LEU H H 8.35 0.01 1 236 26 LEU C C 179.76 0.05 1 237 26 LEU CA C 57.98 0.05 1 238 26 LEU HA H 3.79 0.01 1 239 26 LEU CB C 42.09 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 118.33 0.05 1 243 27 LYS H H 8.00 0.01 1 244 27 LYS C C 178.12 0.05 1 245 27 LYS CA C 59.28 0.05 1 246 27 LYS HA H 3.54 0.01 1 247 27 LYS CB C 32.54 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 118.75 0.05 1 255 28 GLN H H 7.85 0.01 1 256 28 GLN C C 178.18 0.05 1 257 28 GLN CA C 58.42 0.05 1 258 28 GLN HA H 3.85 0.01 1 259 28 GLN CB C 28.58 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 117.95 0.05 1 265 29 GLU H H 7.83 0.01 1 266 29 GLU C C 178.79 0.05 1 267 29 GLU CA C 58.43 0.05 1 268 29 GLU HA H 3.90 0.01 1 269 29 GLU CB C 28.64 0.05 1 270 29 GLU HB2 H 1.92 0.01 2 271 29 GLU HB3 H 2.00 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 103.81 0.05 1 275 30 GLY H H 7.83 0.01 1 276 30 GLY C C 173.49 0.05 1 277 30 GLY CA C 46.94 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 118.84 0.05 1 281 31 LYS H H 7.50 0.01 1 282 31 LYS C C 176.59 0.05 1 283 31 LYS CA C 54.69 0.05 1 284 31 LYS HA H 4.32 0.01 1 285 31 LYS CB C 33.70 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 1.00 0.01 4 289 31 LYS HG3 H 1.00 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 127.66 0.05 1 293 32 GLU H H 9.18 0.01 1 294 32 GLU C C 176.70 0.05 1 295 32 GLU CA C 58.28 0.05 1 296 32 GLU HA H 4.21 0.01 1 297 32 GLU CB C 29.15 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 114.29 0.05 1 303 33 GLY H H 9.38 0.01 1 304 33 GLY C C 175.97 0.05 1 305 33 GLY CA C 46.73 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 110.75 0.05 1 309 34 GLY H H 8.65 0.01 1 310 34 GLY C C 172.90 0.05 1 311 34 GLY CA C 46.05 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 119.98 0.05 1 315 35 PHE H H 8.69 0.01 1 316 35 PHE C C 171.99 0.05 1 317 35 PHE CA C 55.80 0.05 1 318 35 PHE HA H 4.41 0.01 1 319 35 PHE CB C 44.01 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 118.83 0.05 1 323 36 ILE H H 8.84 0.01 1 324 36 ILE C C 174.00 0.05 1 325 36 ILE CA C 60.34 0.05 1 326 36 ILE HA H 4.27 0.01 1 327 36 ILE CB C 45.08 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 1.50 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 126.72 0.05 1 334 37 VAL H H 8.94 0.01 1 335 37 VAL C C 173.33 0.05 1 336 37 VAL CA C 61.63 0.05 1 337 37 VAL HA H 5.20 0.01 1 338 37 VAL CB C 32.32 0.05 1 339 37 VAL HB H 2.60 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 123.22 0.05 1 343 38 ARG H H 9.40 0.01 1 344 38 ARG C C 174.84 0.05 1 345 38 ARG CA C 53.47 0.05 1 346 38 ARG HA H 5.34 0.01 1 347 38 ARG CB C 33.80 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 120.70 0.05 1 354 39 ASP H H 8.45 0.01 1 355 39 ASP C C 176.15 0.05 1 356 39 ASP CA C 55.32 0.05 1 357 39 ASP HA H 4.87 0.01 1 358 39 ASP CB C 41.12 0.05 1 359 39 ASP HB2 H 2.60 0.01 2 360 39 ASP HB3 H 2.81 0.01 2 361 40 SER N N 116.82 0.05 1 362 40 SER H H 8.23 0.01 1 363 40 SER C C 175.03 0.05 1 364 40 SER CA C 57.02 0.05 1 365 40 SER HA H 4.57 0.01 1 366 40 SER CB C 64.35 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 120.83 0.05 1 370 41 SER H H 9.50 0.01 1 371 41 SER C C 175.55 0.05 1 372 41 SER CA C 60.64 0.05 1 373 41 SER HA H 4.14 0.01 1 374 41 SER CB C 62.85 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 123.37 0.05 1 378 42 LYS H H 8.21 0.01 1 379 42 LYS C C 174.94 0.05 1 380 42 LYS CA C 55.80 0.05 1 381 42 LYS HA H 4.27 0.01 1 382 42 LYS CB C 31.92 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 125.31 0.05 1 392 43 ALA H H 8.07 0.01 1 393 43 ALA C C 178.56 0.05 1 394 43 ALA CA C 53.58 0.05 1 395 43 ALA HA H 4.10 0.01 1 396 43 ALA CB C 18.78 0.05 1 397 43 ALA HB H 1.30 0.01 1 398 44 GLY N N 109.86 0.05 1 399 44 GLY H H 8.54 0.01 1 400 44 GLY C C 173.56 0.05 1 401 44 GLY CA C 45.57 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 117.99 0.05 1 405 45 LYS H H 7.64 0.01 1 406 45 LYS C C 175.98 0.05 1 407 45 LYS CA C 54.62 0.05 1 408 45 LYS HA H 4.64 0.01 1 409 45 LYS CB C 33.61 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 121.45 0.05 1 419 46 TYR H H 9.07 0.01 1 420 46 TYR C C 174.83 0.05 1 421 46 TYR CA C 57.43 0.05 1 422 46 TYR HA H 5.26 0.01 1 423 46 TYR CB C 41.71 0.05 1 424 46 TYR HB2 H 2.40 0.01 2 425 46 TYR HB3 H 2.92 0.01 2 426 47 THR N N 117.33 0.05 1 427 47 THR H H 9.28 0.01 1 428 47 THR C C 172.23 0.05 1 429 47 THR CA C 61.25 0.05 1 430 47 THR HA H 5.08 0.01 1 431 47 THR CB C 71.84 0.05 1 432 47 THR HB H 3.60 0.01 1 433 47 THR HG2 H 1.14 0.01 1 434 48 VAL N N 126.57 0.05 1 435 48 VAL H H 9.45 0.01 1 436 48 VAL C C 174.98 0.05 1 437 48 VAL CA C 61.22 0.05 1 438 48 VAL HA H 4.90 0.01 1 439 48 VAL CB C 32.76 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 126.99 0.05 1 444 49 SER H H 9.58 0.01 1 445 49 SER C C 173.17 0.05 1 446 49 SER CA C 58.60 0.05 1 447 49 SER HA H 5.39 0.01 1 448 49 SER CB C 64.74 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 123.34 0.05 1 452 50 VAL H H 8.96 0.01 1 453 50 VAL C C 172.48 0.05 1 454 50 VAL CA C 60.13 0.05 1 455 50 VAL HA H 5.23 0.01 1 456 50 VAL CB C 35.97 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 127.46 0.05 1 461 51 PHE H H 8.80 0.01 1 462 51 PHE CA C 56.45 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 128.44 0.05 1 467 52 ALA H H 8.51 0.01 1 468 52 ALA C C 174.57 0.05 1 469 52 ALA CA C 50.92 0.05 1 470 52 ALA HA H 4.48 0.01 1 471 52 ALA CB C 22.82 0.05 1 472 52 ALA HB H 1.22 0.01 1 473 53 LYS N N 118.68 0.05 1 474 53 LYS H H 8.77 0.01 1 475 53 LYS C C 175.86 0.05 1 476 53 LYS CA C 55.96 0.05 1 477 53 LYS HA H 4.33 0.01 1 478 53 LYS CB C 33.93 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 173.85 0.05 1 486 54 SER CA C 58.22 0.05 1 487 54 SER HA H 4.47 0.01 1 488 54 SER CB C 63.86 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 120.52 0.05 1 492 55 THR H H 7.76 0.01 1 493 55 THR C C 175.32 0.05 1 494 55 THR CA C 63.43 0.05 1 495 55 THR HA H 4.20 0.01 1 496 55 THR CB C 70.66 0.05 1 497 55 THR HB H 4.10 0.01 1 498 55 THR HG2 H 1.10 0.01 1 499 56 GLY N N 110.27 0.05 1 500 56 GLY H H 8.40 0.01 1 501 56 GLY C C 173.46 0.05 1 502 56 GLY CA C 45.58 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 120.00 0.05 1 506 57 ASP H H 7.47 0.01 1 507 57 ASP CA C 51.77 0.05 1 508 57 ASP HA H 5.05 0.01 1 509 57 ASP CB C 42.38 0.05 1 510 57 ASP HB2 H 2.50 0.01 1 511 57 ASP HB3 H 2.50 0.01 1 512 58 PRO C C 177.58 0.05 1 513 58 PRO CA C 64.52 0.05 1 514 58 PRO HA H 4.43 0.01 1 515 58 PRO CB C 39.60 0.05 1 516 58 PRO HB2 H 2.00 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 116.50 0.05 1 523 59 GLN H H 8.44 0.01 1 524 59 GLN C C 176.57 0.05 1 525 59 GLN CA C 56.49 0.05 1 526 59 GLN HA H 4.40 0.01 1 527 59 GLN CB C 29.05 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 107.34 0.05 1 533 60 GLY H H 7.82 0.01 1 534 60 GLY C C 172.04 0.05 1 535 60 GLY CA C 44.80 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 118.07 0.05 1 539 61 VAL H H 8.25 0.01 1 540 61 VAL C C 172.97 0.05 1 541 61 VAL CA C 59.94 0.05 1 542 61 VAL HA H 4.31 0.01 1 543 61 VAL CB C 35.01 0.05 1 544 61 VAL HB H 1.78 0.01 1 545 61 VAL HG1 H 0.70 0.01 4 546 61 VAL HG2 H 0.72 0.01 4 547 62 ILE N N 121.50 0.05 1 548 62 ILE H H 8.09 0.01 1 549 62 ILE C C 176.24 0.05 1 550 62 ILE CA C 59.18 0.05 1 551 62 ILE HA H 5.09 0.01 1 552 62 ILE CB C 41.23 0.05 1 553 62 ILE HG12 H 1.50 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 175.12 0.05 1 557 64 HIS CA C 54.45 0.05 1 558 64 HIS HA H 5.08 0.01 1 559 64 HIS CB C 31.91 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 124.95 0.05 1 563 65 TYR H H 9.65 0.01 1 564 65 TYR C C 174.48 0.05 1 565 65 TYR CA C 56.89 0.05 1 566 65 TYR HA H 4.80 0.01 1 567 65 TYR CB C 40.79 0.05 1 568 65 TYR HB2 H 2.81 0.01 2 569 65 TYR HB3 H 3.00 0.01 2 570 66 VAL N N 125.90 0.05 1 571 66 VAL H H 8.56 0.01 1 572 66 VAL C C 175.93 0.05 1 573 66 VAL CA C 62.77 0.05 1 574 66 VAL HA H 4.32 0.01 1 575 66 VAL CB C 32.55 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 126.62 0.05 1 580 67 VAL H H 8.75 0.01 1 581 67 VAL C C 176.01 0.05 1 582 67 VAL CA C 63.62 0.05 1 583 67 VAL HA H 3.85 0.01 1 584 67 VAL CB C 29.93 0.05 1 585 67 VAL HB H 2.40 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 129.61 0.05 1 589 68 CYS H H 8.39 0.01 1 590 68 CYS C C 173.16 0.05 1 591 68 CYS CA C 59.16 0.05 1 592 68 CYS HA H 4.39 0.01 1 593 68 CYS CB C 28.39 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 112.76 0.05 1 597 69 SER H H 8.30 0.01 1 598 69 SER C C 175.27 0.05 1 599 69 SER CA C 56.37 0.05 1 600 69 SER HA H 5.75 0.01 1 601 69 SER CB C 66.66 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 113.51 0.05 1 605 70 THR H H 8.72 0.01 1 606 70 THR C C 175.37 0.05 1 607 70 THR CA C 59.15 0.05 1 608 70 THR HA H 5.05 0.01 1 609 70 THR CB C 69.25 0.05 1 610 70 THR HB H 4.70 0.01 1 611 70 THR HG2 H 1.28 0.01 1 612 71 PRO C C 176.81 0.05 1 613 71 PRO CA C 64.48 0.05 1 614 71 PRO HA H 4.47 0.01 1 615 71 PRO CB C 31.21 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 114.22 0.05 1 623 72 GLN H H 7.17 0.01 1 624 72 GLN C C 174.58 0.05 1 625 72 GLN CA C 55.86 0.05 1 626 72 GLN HA H 4.41 0.01 1 627 72 GLN CB C 27.00 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 111.23 0.05 1 633 73 SER H H 8.08 0.01 1 634 73 SER C C 173.61 0.05 1 635 73 SER CA C 58.89 0.05 1 636 73 SER HA H 3.70 0.01 1 637 73 SER CB C 61.62 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 113.66 0.05 1 641 74 GLN H H 6.91 0.01 1 642 74 GLN C C 174.82 0.05 1 643 74 GLN CA C 54.00 0.05 1 644 74 GLN HA H 4.55 0.01 1 645 74 GLN CB C 31.07 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 119.02 0.05 1 651 75 TYR H H 9.27 0.01 1 652 75 TYR C C 175.92 0.05 1 653 75 TYR CA C 57.05 0.05 1 654 75 TYR HA H 5.70 0.01 1 655 75 TYR CB C 42.99 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 114.03 0.05 1 659 76 TYR H H 8.66 0.01 1 660 76 TYR C C 173.18 0.05 1 661 76 TYR CA C 57.91 0.05 1 662 76 TYR HA H 5.22 0.01 1 663 76 TYR CB C 40.63 0.05 1 664 76 TYR HB2 H 2.38 0.01 2 665 76 TYR HB3 H 2.90 0.01 2 666 77 LEU C C 176.66 0.05 1 667 77 LEU CA C 55.92 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 125.43 0.05 1 673 78 ALA H H 9.51 0.01 1 674 78 ALA C C 176.66 0.05 1 675 78 ALA CA C 51.09 0.05 1 676 78 ALA HA H 4.73 0.01 1 677 78 ALA CB C 21.70 0.05 1 678 78 ALA HB H 1.57 0.01 1 679 79 GLU N N 120.98 0.05 1 680 79 GLU H H 8.67 0.01 1 681 79 GLU C C 175.88 0.05 1 682 79 GLU CA C 58.72 0.05 1 683 79 GLU HA H 3.17 0.01 1 684 79 GLU CB C 29.64 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 113.54 0.05 1 690 80 LYS H H 7.88 0.01 1 691 80 LYS C C 175.81 0.05 1 692 80 LYS CA C 57.49 0.05 1 693 80 LYS HA H 3.65 0.01 1 694 80 LYS CB C 31.23 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 1.10 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 120.12 0.05 1 702 81 HIS H H 7.85 0.01 1 703 81 HIS C C 171.81 0.05 1 704 81 HIS CA C 54.89 0.05 1 705 81 HIS HA H 4.44 0.01 1 706 81 HIS CB C 29.24 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 121.89 0.05 1 710 82 LEU H H 7.28 0.01 1 711 82 LEU C C 176.75 0.05 1 712 82 LEU CA C 54.43 0.05 1 713 82 LEU HA H 4.83 0.01 1 714 82 LEU CB C 44.82 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 0.50 0.01 4 720 83 PHE N N 117.04 0.05 1 721 83 PHE H H 9.08 0.01 1 722 83 PHE C C 176.28 0.05 1 723 83 PHE CA C 57.62 0.05 1 724 83 PHE HA H 4.77 0.01 1 725 83 PHE CB C 45.53 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 116.19 0.05 1 729 84 SER H H 9.54 0.01 1 730 84 SER C C 173.69 0.05 1 731 84 SER CA C 61.32 0.05 1 732 84 SER HA H 4.62 0.01 1 733 84 SER CB C 64.26 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 106.22 0.05 1 737 85 THR H H 7.42 0.01 1 738 85 THR C C 173.69 0.05 1 739 85 THR CA C 59.22 0.05 1 740 85 THR HA H 4.97 0.01 1 741 85 THR CB C 72.86 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 120.95 0.05 1 745 86 ILE H H 9.17 0.01 1 746 86 ILE C C 175.11 0.05 1 747 86 ILE CA C 64.76 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 178.48 0.05 1 751 87 PRO CA C 66.46 0.05 1 752 87 PRO HA H 3.95 0.01 1 753 87 PRO CB C 30.10 0.05 1 754 87 PRO HB2 H 1.83 0.01 2 755 87 PRO HB3 H 1.90 0.01 2 756 88 GLU N N 115.88 0.05 1 757 88 GLU H H 7.26 0.01 1 758 88 GLU C C 177.98 0.05 1 759 88 GLU CA C 59.54 0.05 1 760 88 GLU HA H 3.86 0.01 1 761 88 GLU CB C 30.65 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 122.94 0.05 1 767 89 LEU H H 7.23 0.01 1 768 89 LEU C C 177.68 0.05 1 769 89 LEU CA C 57.81 0.05 1 770 89 LEU HA H 3.09 0.01 1 771 89 LEU CB C 42.55 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 118.12 0.05 1 778 90 ILE H H 8.10 0.01 1 779 90 ILE C C 177.60 0.05 1 780 90 ILE CA C 61.17 0.05 1 781 90 ILE HA H 3.10 0.01 1 782 90 ILE HB H 1.18 0.01 1 783 90 ILE HG2 H -0.40 0.01 4 784 91 ASN N N 116.25 0.05 1 785 91 ASN H H 7.91 0.01 1 786 91 ASN C C 177.78 0.05 1 787 91 ASN CA C 57.14 0.05 1 788 91 ASN HA H 4.48 0.01 1 789 91 ASN CB C 38.98 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 119.47 0.05 1 793 92 TYR H H 7.70 0.01 1 794 92 TYR C C 179.25 0.05 1 795 92 TYR CA C 62.25 0.05 1 796 92 TYR HA H 4.00 0.01 1 797 92 TYR CB C 38.99 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 117.57 0.05 1 801 93 HIS H H 7.60 0.01 1 802 93 HIS C C 176.33 0.05 1 803 93 HIS CA C 58.23 0.05 1 804 93 HIS CB C 27.07 0.05 1 805 94 GLN C C 176.89 0.05 1 806 94 GLN CA C 57.68 0.05 1 807 94 GLN HA H 4.41 0.01 1 808 94 GLN CB C 31.05 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 114.29 0.05 1 812 95 HIS H H 7.04 0.01 1 813 95 HIS C C 173.90 0.05 1 814 95 HIS CA C 56.77 0.05 1 815 95 HIS HA H 4.44 0.01 1 816 95 HIS CB C 30.95 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 117.73 0.05 1 820 96 ASN H H 7.43 0.01 1 821 96 ASN C C 177.40 0.05 1 822 96 ASN CA C 52.16 0.05 1 823 96 ASN HA H 4.66 0.01 1 824 96 ASN CB C 41.86 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 3.70 0.01 2 828 97 SER HB3 H 3.87 0.01 2 829 98 ALA N N 123.65 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 116.50 0.05 1 834 102 SER H H 8.44 0.01 1 835 102 SER C C 174.24 0.05 1 836 102 SER CA C 58.24 0.05 1 837 102 SER HA H 4.43 0.01 1 838 102 SER CB C 64.37 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 172.94 0.05 1 842 103 ARG CA C 56.42 0.05 1 843 103 ARG CB C 33.25 0.05 1 844 104 LEU N N 118.87 0.05 1 845 104 LEU H H 10.10 0.01 1 846 104 LEU CA C 58.05 0.05 1 847 104 LEU HA H 4.55 0.01 1 848 104 LEU CB C 44.42 0.05 1 849 105 LYS C C 177.08 0.05 1 850 105 LYS CA C 58.90 0.05 1 851 105 LYS HA H 4.04 0.01 1 852 105 LYS CB C 35.22 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 117.31 0.05 1 860 106 TYR H H 7.73 0.01 1 861 106 TYR CA C 54.57 0.05 1 862 106 TYR HA H 5.17 0.01 1 863 106 TYR CB C 41.17 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 176.34 0.05 1 867 107 PRO CA C 62.05 0.05 1 868 107 PRO HA H 3.68 0.01 1 869 107 PRO CB C 31.72 0.05 1 870 107 PRO HB2 H 1.60 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 126.06 0.05 1 875 108 VAL H H 8.14 0.01 1 876 108 VAL C C 174.23 0.05 1 877 108 VAL CA C 62.09 0.05 1 878 108 VAL HA H 4.11 0.01 1 879 108 VAL CB C 32.23 0.05 1 880 108 VAL HB H 1.72 0.01 1 881 108 VAL HG1 H 0.80 0.01 4 882 108 VAL HG2 H 0.89 0.01 4 883 109 SER N N 117.70 0.05 1 884 109 SER H H 8.18 0.01 1 885 109 SER C C 174.04 0.05 1 886 109 SER CA C 57.26 0.05 1 887 109 SER HA H 4.37 0.01 1 888 109 SER CB C 65.50 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 121.03 0.05 1 892 110 GLN H H 8.58 0.01 1 893 110 GLN C C 176.03 0.05 1 894 110 GLN CA C 56.38 0.05 1 895 110 GLN HA H 4.23 0.01 1 896 110 GLN CB C 29.59 0.05 1 897 110 GLN HB2 H 1.90 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 121.21 0.05 1 902 111 GLN H H 8.38 0.01 1 903 111 GLN C C 175.87 0.05 1 904 111 GLN CA C 56.27 0.05 1 905 111 GLN HA H 4.23 0.01 1 906 111 GLN CB C 29.14 0.05 1 907 111 GLN HB2 H 1.90 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 119.55 0.05 1 912 112 ASN H H 8.41 0.01 1 913 112 ASN C C 175.38 0.05 1 914 112 ASN CA C 53.37 0.05 1 915 112 ASN HA H 4.62 0.01 1 916 112 ASN CB C 38.59 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 121.85 0.05 1 920 113 LYS H H 8.26 0.01 1 921 113 LYS C C 176.36 0.05 1 922 113 LYS CA C 56.72 0.05 1 923 113 LYS HA H 4.21 0.01 1 924 113 LYS CB C 32.56 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 118.90 0.05 1 934 114 ASN H H 8.36 0.01 1 935 114 ASN C C 173.76 0.05 1 936 114 ASN CA C 53.24 0.05 1 937 114 ASN HA H 4.63 0.01 1 938 114 ASN CB C 39.07 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 125.18 0.05 1 942 115 ALA H H 8.05 0.01 1 943 115 ALA C C 175.18 0.05 1 944 115 ALA CA C 50.70 0.05 1 945 115 ALA HA H 4.52 0.01 1 946 115 ALA CB C 18.07 0.05 1 947 115 ALA HB H 1.29 0.01 1 stop_ save_