data_15912 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the binary complex between the SH3 and SH2 domain of interleukin-2 tyrosine kinase ; _BMRB_accession_number 15912 _BMRB_flat_file_name bmr15912.str _Entry_type original _Submission_date 2008-08-07 _Accession_date 2008-08-07 _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 Andreotti Amy H. . 2 Severin Andrew J. . 3 Fulton Donald B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1840 "13C chemical shifts" 1384 "15N chemical shifts" 374 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-05-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Proline isomerization preorganizes the Itk SH2 domian for binding to the Itk SH3 domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19361414 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Severin Andrew J. . 2 Joseph Raji E. . 3 Boyken Scott E. . 4 Fulton Donald B. . 5 Andreotti Amy H. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 387 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 726 _Page_last 743 _Year 2009 _Details . loop_ _Keyword 'binary complex' cis/trans isomerization novel proline SH2 SH3 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Itk SH3 and Itk SH2 domains' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Itk_SH3_domain $Itk_SH3_domain Itk_SH2_domain $Itk_SH2_domain stop_ _System_molecular_weight 19890.314 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Novel interaction between the Itk SH3 and Itk SH2 domains.' save_ ######################## # Monomeric polymers # ######################## save_Itk_SH3_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Itk_SH3_domain _Molecular_mass 7356.008 _Mol_thiol_state 'all free' loop_ _Biological_function 'binding domain' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; GSPEETLVIALYDYQTNDPQ ELALRCDEEYYLLDSSEIHW WRVQDKNGHEGYAPSSYLVE KSPN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 169 GLY 2 170 SER 3 171 PRO 4 172 GLU 5 173 GLU 6 174 THR 7 175 LEU 8 176 VAL 9 177 ILE 10 178 ALA 11 179 LEU 12 180 TYR 13 181 ASP 14 182 TYR 15 183 GLN 16 184 THR 17 185 ASN 18 186 ASP 19 187 PRO 20 188 GLN 21 189 GLU 22 190 LEU 23 191 ALA 24 192 LEU 25 193 ARG 26 194 CYS 27 195 ASP 28 196 GLU 29 197 GLU 30 198 TYR 31 199 TYR 32 200 LEU 33 201 LEU 34 202 ASP 35 203 SER 36 204 SER 37 205 GLU 38 206 ILE 39 207 HIS 40 208 TRP 41 209 TRP 42 210 ARG 43 211 VAL 44 212 GLN 45 213 ASP 46 214 LYS 47 215 ASN 48 216 GLY 49 217 HIS 50 218 GLU 51 219 GLY 52 220 TYR 53 221 ALA 54 222 PRO 55 223 SER 56 224 SER 57 225 TYR 58 226 LEU 59 227 VAL 60 228 GLU 61 229 LYS 62 230 SER 63 231 PRO 64 . ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 11018 "SH3 domain" 100.00 64 100.00 100.00 1.12e-37 BMRB 16809 Itk_SH3_domain 100.00 63 100.00 100.00 1.17e-37 PDB 1AWJ "Intramolecular Itk-Proline Complex, Nmr, Minimized Average Structure" 95.24 77 100.00 100.00 3.23e-35 PDB 2K79 "Solution Structure Of The Binary Complex Between The Sh3 And Sh2 Domain Of Interleukin-2 Tyrosine Kinase" 100.00 63 100.00 100.00 1.17e-37 PDB 2K7A "Ensemble Structures Of The Binary Complex Between The Sh3 And Sh2 Domain Of Interleukin-2 Tyrosine Kinase" 100.00 63 100.00 100.00 1.17e-37 PDB 2RN8 "Nmr Structure Note: Murine Itk Sh3 Domain" 100.00 64 100.00 100.00 1.12e-37 PDB 2RNA "Itk Sh3 Average Minimized" 100.00 64 100.00 100.00 1.12e-37 DBJ BAA03129 "tyrosine kinase [Mus musculus]" 96.83 619 100.00 100.00 1.81e-33 DBJ BAE32118 "unnamed protein product [Mus musculus]" 96.83 622 100.00 100.00 1.77e-33 GB AAA39337 "T-cell-specific tyrosine kinase [Mus musculus]" 96.83 625 100.00 100.00 2.10e-33 GB AAA40518 "tyrosine kinase [Mus musculus]" 96.83 619 100.00 100.00 1.81e-33 GB AAI28375 "IL2-inducible T-cell kinase [Mus musculus]" 96.83 619 100.00 100.00 1.81e-33 GB AAI28376 "IL2-inducible T-cell kinase [Mus musculus]" 96.83 618 100.00 100.00 1.83e-33 GB EDL33821 "IL2-inducible T-cell kinase, isoform CRA_a [Mus musculus]" 96.83 625 100.00 100.00 2.10e-33 REF NP_001102295 "tyrosine-protein kinase ITK/TSK [Rattus norvegicus]" 96.83 626 98.36 98.36 1.06e-31 REF NP_001268894 "tyrosine-protein kinase ITK/TSK isoform 1 [Mus musculus]" 96.83 625 100.00 100.00 2.10e-33 REF NP_001268895 "tyrosine-protein kinase ITK/TSK isoform 3 [Mus musculus]" 96.83 622 100.00 100.00 1.88e-33 REF NP_001268896 "tyrosine-protein kinase ITK/TSK isoform 4 [Mus musculus]" 96.83 264 100.00 100.00 7.58e-35 REF NP_001268897 "tyrosine-protein kinase ITK/TSK isoform 5 [Mus musculus]" 96.83 618 100.00 100.00 1.83e-33 SP Q03526 "RecName: Full=Tyrosine-protein kinase ITK/TSK; AltName: Full=IL-2-inducible T-cell kinase; AltName: Full=Kinase EMT; AltName: F" 96.83 625 100.00 100.00 2.10e-33 stop_ save_ save_Itk_SH2_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Itk_SH2_domain _Molecular_mass 12534.314 _Mol_thiol_state 'all free' loop_ _Biological_function 'binding domain' stop_ _Details . _Residue_count 117 _Mol_residue_sequence ; GSNNLETYEWYNKSISRDKA EKLLLDTGKEGAFMVRDSRT PGTYTVSVFTKAIISENPCI KHYHIKETNDSPKRYYVAEK YVFDSIPLLIQYHQYNGGGL VTRLRYPVCGSPGIHRD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 230 GLY 2 231 SER 3 232 ASN 4 233 ASN 5 234 LEU 6 235 GLU 7 236 THR 8 237 TYR 9 238 GLU 10 239 TRP 11 240 TYR 12 241 ASN 13 242 LYS 14 243 SER 15 244 ILE 16 245 SER 17 246 ARG 18 247 ASP 19 248 LYS 20 249 ALA 21 250 GLU 22 251 LYS 23 252 LEU 24 253 LEU 25 254 LEU 26 255 ASP 27 256 THR 28 257 GLY 29 258 LYS 30 259 GLU 31 260 GLY 32 261 ALA 33 262 PHE 34 263 MET 35 264 VAL 36 265 ARG 37 266 ASP 38 267 SER 39 268 ARG 40 269 THR 41 270 PRO 42 271 GLY 43 272 THR 44 273 TYR 45 274 THR 46 275 VAL 47 276 SER 48 277 VAL 49 278 PHE 50 279 THR 51 280 LYS 52 281 ALA 53 282 ILE 54 283 ILE 55 284 SER 56 285 GLU 57 286 ASN 58 287 PRO 59 288 CYS 60 289 ILE 61 290 LYS 62 291 HIS 63 292 TYR 64 293 HIS 65 294 ILE 66 295 LYS 67 296 GLU 68 297 THR 69 298 ASN 70 299 ASP 71 300 SER 72 301 PRO 73 302 LYS 74 303 ARG 75 304 TYR 76 305 TYR 77 306 VAL 78 307 ALA 79 308 GLU 80 309 LYS 81 310 TYR 82 311 VAL 83 312 PHE 84 313 ASP 85 314 SER 86 315 ILE 87 316 PRO 88 317 LEU 89 318 LEU 90 319 ILE 91 320 GLN 92 321 TYR 93 322 HIS 94 323 GLN 95 324 TYR 96 325 ASN 97 326 GLY 98 327 GLY 99 328 GLY 100 329 LEU 101 330 VAL 102 331 THR 103 332 ARG 104 333 LEU 105 334 ARG 106 335 TYR 107 336 PRO 108 337 VAL 109 338 CYS 110 339 GLY 111 . SER 112 . PRO 113 . GLY 114 . ILE 115 . HIS 116 . ARG 117 . ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16809 Itk_SH2_domain 98.18 108 100.00 100.00 6.63e-74 BMRB 5461 Itk_SH2 98.18 118 100.00 100.00 1.55e-73 PDB 1LUI "Nmr Structures Of Itk Sh2 Domain, Pro287cis Isoform, Ensemble Of 20 Low Energy Structures" 98.18 110 100.00 100.00 7.06e-74 PDB 1LUK "Nmr Structure Of The Itk Sh2 Domain, Pro287cis, Energy Minimized Average Structure" 98.18 110 100.00 100.00 7.06e-74 PDB 1LUM "Nmr Structure Of The Itk Sh2 Domain, Pro287trans, 20 Low Energy Structures" 98.18 110 100.00 100.00 7.06e-74 PDB 1LUN "Nmr Structure Of The Itk Sh2 Domain, Pro287trans, Energy Minimized Average Structure" 98.18 110 100.00 100.00 7.06e-74 PDB 2ETZ "The Nmr Minimized Average Structure Of The Itk Sh2 Domain Bound To A Phosphopeptide" 98.18 109 100.00 100.00 6.84e-74 PDB 2EU0 "The Nmr Ensemble Structure Of The Itk Sh2 Domain Bound To A Phosphopeptide" 98.18 109 100.00 100.00 6.84e-74 PDB 2K79 "Solution Structure Of The Binary Complex Between The Sh3 And Sh2 Domain Of Interleukin-2 Tyrosine Kinase" 100.00 110 100.00 100.00 1.86e-75 PDB 2K7A "Ensemble Structures Of The Binary Complex Between The Sh3 And Sh2 Domain Of Interleukin-2 Tyrosine Kinase" 100.00 110 100.00 100.00 1.86e-75 PDB 3S9K "Crystal Structure Of The Itk Sh2 Domain" 98.18 118 100.00 100.00 1.55e-73 DBJ BAA03129 "tyrosine kinase [Mus musculus]" 98.18 619 99.07 99.07 7.38e-68 DBJ BAC29830 "unnamed protein product [Mus musculus]" 60.00 347 100.00 100.00 2.87e-38 DBJ BAE32118 "unnamed protein product [Mus musculus]" 98.18 622 99.07 99.07 9.09e-68 GB AAA39337 "T-cell-specific tyrosine kinase [Mus musculus]" 98.18 625 99.07 99.07 9.18e-68 GB AAA40518 "tyrosine kinase [Mus musculus]" 98.18 619 99.07 99.07 7.38e-68 GB AAI28375 "IL2-inducible T-cell kinase [Mus musculus]" 98.18 619 99.07 99.07 7.38e-68 GB AAI28376 "IL2-inducible T-cell kinase [Mus musculus]" 98.18 618 99.07 99.07 7.33e-68 GB EDL33821 "IL2-inducible T-cell kinase, isoform CRA_a [Mus musculus]" 98.18 625 99.07 99.07 9.18e-68 REF NP_001102295 "tyrosine-protein kinase ITK/TSK [Rattus norvegicus]" 99.09 626 97.25 98.17 2.99e-65 REF NP_001268894 "tyrosine-protein kinase ITK/TSK isoform 1 [Mus musculus]" 98.18 625 99.07 99.07 9.18e-68 REF NP_001268895 "tyrosine-protein kinase ITK/TSK isoform 3 [Mus musculus]" 98.18 622 99.07 99.07 8.19e-68 REF NP_001268897 "tyrosine-protein kinase ITK/TSK isoform 5 [Mus musculus]" 98.18 618 99.07 99.07 7.33e-68 REF NP_034713 "tyrosine-protein kinase ITK/TSK isoform 2 [Mus musculus]" 98.18 619 99.07 99.07 7.38e-68 SP Q03526 "RecName: Full=Tyrosine-protein kinase ITK/TSK; AltName: Full=IL-2-inducible T-cell kinase; AltName: Full=Kinase EMT; AltName: F" 98.18 625 99.07 99.07 9.18e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Itk_SH3_domain Mouse 10090 Eukaryota Metazoa Mus musculus Itk $Itk_SH2_domain Mouse 10090 Eukaryota Metazoa Mus musculus Itk 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 $Itk_SH3_domain 'recombinant technology' . Escherichia coli . pgex2T $Itk_SH2_domain 'recombinant technology' . Escherichia coli . pgex2T stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_SH3_35%_bound _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Itk_SH3_domain 3.4 mM '[U-100% 13C; U-100% 15N]' $Itk_SH2_domain 1.5 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_SH2_35%_bound _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Itk_SH3_domain 3.4 mM '[U-100% 13C; U-100% 15N]' $Itk_SH2_domain 1.5 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_SH2_77%_bound _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Itk_SH3_domain 1.5 mM '[U-100% 13C; U-100% 15N]' $Itk_SH2_domain 3.4 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_SH3_77%_bound _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Itk_SH3_domain 1.5 mM '[U-100% 13C; U-100% 15N]' $Itk_SH2_domain 3.4 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xplor-nih _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.19 loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avii _Field_strength 700 _Details 700.133 save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $SH3_35%_bound save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $SH3_35%_bound save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $SH3_35%_bound save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $SH3_35%_bound save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $SH3_35%_bound save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $SH3_35%_bound save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $SH3_35%_bound save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $SH3_35%_bound save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $SH3_35%_bound save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $SH3_35%_bound save_ save_2D_1H-15N_IPAP_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP' _Sample_label $SH3_35%_bound save_ save_3D_HNCA_COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA COSY' _Sample_label $SH3_35%_bound save_ save_2D_1H-15N_IPAP_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP' _Sample_label $SH3_35%_bound save_ save_3D_HNCA_COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA COSY' _Sample_label $SH3_35%_bound save_ save_(HB)CB(CGCDCE)HE_15 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $SH3_35%_bound save_ save_(HB)CB(CGCD)HD_16 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $SH3_35%_bound save_ save_2D_1H-15N_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $SH2_35%_bound save_ save_2D_1H-13C_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $SH2_35%_bound save_ save_3D_CBCA(CO)NH_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $SH2_35%_bound save_ save_3D_HNCO_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $SH2_35%_bound save_ save_3D_HNCACB_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $SH2_35%_bound save_ save_3D_HNCACB_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $SH2_35%_bound save_ save_3D_HBHA(CO)NH_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $SH2_35%_bound save_ save_3D_HCCH-TOCSY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $SH2_35%_bound save_ save_3D_1H-15N_NOESY_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $SH2_35%_bound save_ save_3D_1H-15N_TOCSY_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $SH2_35%_bound save_ save_3D_1H-13C_NOESY_27 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $SH2_35%_bound save_ save_2D_1H-15N_IPAP_28 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP' _Sample_label $SH2_35%_bound save_ save_2D_1H-15N_IPAP_29 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP' _Sample_label $SH2_35%_bound save_ save_(HB)CB(CGCDCE)HE_30 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $SH2_35%_bound save_ save_(HB)CB(CGCD)HD_31 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $SH2_35%_bound save_ save_2D_1H-15N_HSQC_32 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $SH2_35%_bound save_ save_2D_1H-15N_HSQC_33 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $SH2_77%_bound save_ save_2D_1H-15N_HSQC_34 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $SH3_77%_bound save_ save_2D_1H-13C_HSQC_35 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $SH2_77%_bound save_ save_2D_1H-13C_HSQC_36 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $SH3_77%_bound save_ save_3D_CBCA(CO)NH_37 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $SH2_77%_bound save_ save_3D_CBCA(CO)NH_38 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $SH3_77%_bound save_ save_3D_HNCO_39 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $SH2_77%_bound save_ save_3D_HNCO_40 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $SH3_77%_bound save_ save_3D_HNHA_41 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $SH2_77%_bound save_ save_3D_HNHA_42 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $SH3_77%_bound save_ save_3D_HNCACB_43 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $SH2_77%_bound save_ save_3D_HNCACB_44 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $SH3_77%_bound save_ save_3D_1H-15N_NOESY_45 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $SH2_77%_bound save_ save_3D_1H-15N_NOESY_46 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $SH3_77%_bound save_ save_3D_1H-15N_TOCSY_47 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $SH2_77%_bound save_ save_3D_1H-15N_TOCSY_48 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $SH3_77%_bound save_ save_3D_1H-13C_NOESY_49 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $SH2_77%_bound save_ save_3D_1H-13C_NOESY_50 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $SH3_77%_bound save_ save_(HB)CB(CGCD)HD_51 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $SH2_77%_bound save_ save_(HB)CB(CGCD)HD_52 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $SH3_77%_bound save_ save_(HB)CB(CGCDCE)HE_53 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $SH2_77%_bound save_ save_(HB)CB(CGCDCE)HE_54 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $SH3_77%_bound save_ save_2D_1H-15N_IPAP_55 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP' _Sample_label $SH2_77%_bound save_ save_2D_1H-15N_IPAP_56 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP' _Sample_label $SH3_77%_bound save_ save_3D_HNCA_COSY_57 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA COSY' _Sample_label $SH3_77%_bound save_ save_3D_HNCA_COSY_58 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA COSY' _Sample_label $SH3_77%_bound save_ save_2D_1H-15N_IPAP_59 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP' _Sample_label $SH2_77%_bound save_ save_2D_1H-15N_IPAP_60 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP' _Sample_label $SH3_77%_bound save_ save_3D_HBHA(CO)NH_61 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $SH2_77%_bound save_ save_3D_HBHA(CO)NH_62 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $SH3_77%_bound save_ save_3D_HCCH-TOCSY_63 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $SH2_77%_bound save_ save_3D_HCCH-TOCSY_64 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $SH3_77%_bound save_ save_2D_1H-15N_HSQC_65 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $SH2_77%_bound save_ ####################### # Sample conditions # ####################### save_isotropic_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 75 . mM pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_anisotropic_conditions_2 _Saveframe_category sample_conditions _Details '8mg/ml PF1 phage added' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 75 . mM pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '2,2-dimethyl-2-silapentane-5-sulfonate sodium salt (DSS)' loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_SH2_35%_bound_cs _Saveframe_category assigned_chemical_shifts _Details ; SH2 domain at 35% bound 3.4mM 14N 12C 1.5mM 15N 13C ; loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' (HB)CB(CGCDCE)HE (HB)CB(CGCD)HD stop_ loop_ _Sample_label $SH2_35%_bound stop_ _Sample_conditions_label $isotropic_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Itk_SH2_domain _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 230 1 GLY HA2 H 3.67 0.02 2 2 230 1 GLY HA3 H 3.62 0.02 2 3 230 1 GLY C C 172.06 0.3 1 4 230 1 GLY CA C 41.14 0.3 1 5 232 3 ASN HA H 4.60 0.02 1 6 232 3 ASN HB2 H 2.68 0.02 2 7 232 3 ASN HB3 H 2.65 0.02 2 8 232 3 ASN HD21 H 7.61 0.02 1 9 232 3 ASN HD22 H 6.60 0.02 1 10 232 3 ASN CA C 50.53 0.3 1 11 232 3 ASN CB C 36.32 0.3 1 12 232 3 ASN ND2 N 112.39 0.3 1 13 233 4 ASN HA H 4.57 0.02 1 14 233 4 ASN HB2 H 2.80 0.02 2 15 233 4 ASN HB3 H 2.74 0.02 2 16 233 4 ASN HD21 H 6.85 0.02 1 17 233 4 ASN HD22 H 7.52 0.02 1 18 233 4 ASN C C 173.64 0.3 1 19 233 4 ASN CA C 50.83 0.3 1 20 233 4 ASN CB C 35.61 0.3 1 21 233 4 ASN ND2 N 111.79 0.3 1 22 234 5 LEU H H 8.32 0.02 1 23 234 5 LEU HA H 3.89 0.02 1 24 234 5 LEU HB2 H 0.64 0.02 2 25 234 5 LEU HB3 H 0.59 0.02 2 26 234 5 LEU HD1 H -0.19 0.02 1 27 234 5 LEU HD2 H 0.24 0.02 1 28 234 5 LEU HG H 1.08 0.02 1 29 234 5 LEU C C 174.32 0.3 1 30 234 5 LEU CA C 53.91 0.3 1 31 234 5 LEU CB C 37.74 0.3 1 32 234 5 LEU CD1 C 22.14 0.3 1 33 234 5 LEU CD2 C 19.79 0.3 1 34 234 5 LEU CG C 23.61 0.3 1 35 234 5 LEU N N 122.09 0.3 1 36 235 6 GLU H H 8.09 0.02 1 37 235 6 GLU HA H 4.12 0.02 1 38 235 6 GLU HB2 H 2.04 0.02 2 39 235 6 GLU HB3 H 1.93 0.02 2 40 235 6 GLU C C 174.42 0.3 1 41 235 6 GLU CA C 56.41 0.3 1 42 235 6 GLU CB C 26.56 0.3 1 43 235 6 GLU CG C 34.95 0.3 1 44 235 6 GLU N N 113.76 0.3 1 45 236 7 THR H H 7.36 0.02 1 46 236 7 THR HA H 3.88 0.02 1 47 236 7 THR HB H 3.83 0.02 1 48 236 7 THR HG2 H 0.81 0.02 1 49 236 7 THR C C 171.23 0.3 1 50 236 7 THR CA C 59.94 0.3 1 51 236 7 THR CB C 66.57 0.3 1 52 236 7 THR CG2 C 18.78 0.3 1 53 236 7 THR N N 108.79 0.3 1 54 237 8 TYR H H 7.40 0.02 1 55 237 8 TYR HA H 3.96 0.02 1 56 237 8 TYR HB2 H 1.31 0.02 2 57 237 8 TYR HB3 H 0.47 0.02 2 58 237 8 TYR HD1 H 6.73 0.02 3 59 237 8 TYR HD2 H 6.75 0.02 3 60 237 8 TYR HE1 H 6.63 0.02 3 61 237 8 TYR HE2 H 6.57 0.02 3 62 237 8 TYR CA C 55.58 0.3 1 63 237 8 TYR CB C 35.13 0.3 1 64 237 8 TYR CD1 C 129.81 0.3 1 65 237 8 TYR N N 120.71 0.3 1 66 238 9 GLU H H 9.04 0.02 1 67 238 9 GLU HA H 3.87 0.02 1 68 238 9 GLU HB2 H 1.91 0.02 2 69 238 9 GLU HB3 H 1.81 0.02 2 70 238 9 GLU C C 172.11 0.3 1 71 238 9 GLU CA C 55.76 0.3 1 72 238 9 GLU CB C 26.89 0.3 1 73 238 9 GLU CG C 33.35 0.3 1 74 238 9 GLU N N 122.62 0.3 1 75 239 10 TRP H H 6.04 0.02 1 76 239 10 TRP HA H 4.20 0.02 1 77 239 10 TRP HB2 H 3.34 0.02 2 78 239 10 TRP HB3 H 2.51 0.02 2 79 239 10 TRP HD1 H 6.36 0.02 1 80 239 10 TRP HE1 H 10.81 0.02 1 81 239 10 TRP HE3 H 7.13 0.02 1 82 239 10 TRP HH2 H 6.94 0.02 1 83 239 10 TRP HZ2 H 6.40 0.02 1 84 239 10 TRP HZ3 H 5.98 0.02 1 85 239 10 TRP C C 173.79 0.3 1 86 239 10 TRP CA C 50.57 0.3 1 87 239 10 TRP CB C 27.27 0.3 1 88 239 10 TRP CD1 C 116.84 0.3 1 89 239 10 TRP CE3 C 128.95 0.3 1 90 239 10 TRP CH2 C 128.41 0.3 1 91 239 10 TRP CZ2 C 112.25 0.3 1 92 239 10 TRP CZ3 C 120.22 0.3 1 93 239 10 TRP N N 107.81 0.3 1 94 239 10 TRP NE1 N 133.38 0.3 1 95 240 11 TYR H H 7.32 0.02 1 96 240 11 TYR HA H 5.41 0.02 1 97 240 11 TYR HB2 H 2.62 0.02 2 98 240 11 TYR HB3 H 2.78 0.02 2 99 240 11 TYR HD1 H 6.72 0.02 3 100 240 11 TYR HD2 H 6.75 0.02 3 101 240 11 TYR HE1 H 6.72 0.02 3 102 240 11 TYR HE2 H 6.70 0.02 3 103 240 11 TYR C C 171.74 0.3 1 104 240 11 TYR CA C 54.01 0.3 1 105 240 11 TYR CB C 35.21 0.3 1 106 240 11 TYR CD1 C 127.48 0.3 1 107 240 11 TYR N N 122.43 0.3 1 108 241 12 ASN H H 8.59 0.02 1 109 241 12 ASN HA H 4.60 0.02 1 110 241 12 ASN HB2 H 2.48 0.02 2 111 241 12 ASN HB3 H 2.34 0.02 2 112 241 12 ASN HD21 H 6.57 0.02 1 113 241 12 ASN HD22 H 7.89 0.02 1 114 241 12 ASN C C 169.84 0.3 1 115 241 12 ASN CA C 48.88 0.3 1 116 241 12 ASN CB C 38.97 0.3 1 117 241 12 ASN N N 128.14 0.3 1 118 241 12 ASN ND2 N 113.81 0.3 1 119 242 13 LYS H H 7.41 0.02 1 120 242 13 LYS HA H 3.71 0.02 1 121 242 13 LYS HG2 H 1.37 0.02 2 122 242 13 LYS HG3 H 1.33 0.02 2 123 242 13 LYS C C 173.82 0.3 1 124 242 13 LYS CA C 54.66 0.3 1 125 242 13 LYS CB C 30.28 0.3 1 126 242 13 LYS CD C 27.09 0.3 1 127 242 13 LYS CE C 39.61 0.3 1 128 242 13 LYS CG C 21.84 0.3 1 129 242 13 LYS N N 121.87 0.3 1 130 243 14 SER H H 8.29 0.02 1 131 243 14 SER HA H 4.17 0.02 1 132 243 14 SER HB2 H 3.85 0.02 2 133 243 14 SER HB3 H 3.81 0.02 2 134 243 14 SER C C 171.39 0.3 1 135 243 14 SER CA C 56.59 0.3 1 136 243 14 SER CB C 59.83 0.3 1 137 243 14 SER N N 115.14 0.3 1 138 244 15 ILE H H 7.45 0.02 1 139 244 15 ILE HA H 4.29 0.02 1 140 244 15 ILE HB H 1.62 0.02 1 141 244 15 ILE HD1 H 0.70 0.02 1 142 244 15 ILE HG12 H 1.32 0.02 2 143 244 15 ILE HG13 H 1.15 0.02 2 144 244 15 ILE HG2 H 0.76 0.02 1 145 244 15 ILE C C 171.83 0.3 1 146 244 15 ILE CA C 57.87 0.3 1 147 244 15 ILE CB C 37.17 0.3 1 148 244 15 ILE CD1 C 11.38 0.3 1 149 244 15 ILE CG1 C 25.27 0.3 1 150 244 15 ILE CG2 C 14.82 0.3 1 151 244 15 ILE N N 119.98 0.3 1 152 245 16 SER H H 8.06 0.02 1 153 245 16 SER HA H 4.40 0.02 1 154 245 16 SER HB2 H 4.22 0.02 2 155 245 16 SER HB3 H 3.89 0.02 2 156 245 16 SER C C 171.58 0.3 1 157 245 16 SER CA C 54.55 0.3 1 158 245 16 SER CB C 62.90 0.3 1 159 245 16 SER N N 121.64 0.3 1 160 246 17 ARG H H 8.92 0.02 1 161 246 17 ARG HA H 3.43 0.02 1 162 246 17 ARG HB2 H 1.55 0.02 2 163 246 17 ARG HB3 H 1.78 0.02 2 164 246 17 ARG HG2 H 1.16 0.02 2 165 246 17 ARG HG3 H 0.65 0.02 2 166 246 17 ARG C C 174.68 0.3 1 167 246 17 ARG CA C 58.05 0.3 1 168 246 17 ARG CB C 27.83 0.3 1 169 246 17 ARG CD C 40.61 0.3 1 170 246 17 ARG CG C 24.80 0.3 1 171 246 17 ARG N N 122.06 0.3 1 172 247 18 ASP H H 8.34 0.02 1 173 247 18 ASP HA H 4.17 0.02 1 174 247 18 ASP HB2 H 2.44 0.02 2 175 247 18 ASP HB3 H 2.47 0.02 2 176 247 18 ASP C C 176.06 0.3 1 177 247 18 ASP CA C 54.61 0.3 1 178 247 18 ASP CB C 37.92 0.3 1 179 247 18 ASP N N 115.49 0.3 1 180 248 19 LYS H H 7.55 0.02 1 181 248 19 LYS HA H 3.92 0.02 1 182 248 19 LYS HD2 H 1.62 0.02 2 183 248 19 LYS HD3 H 1.58 0.02 2 184 248 19 LYS C C 175.70 0.3 1 185 248 19 LYS CA C 55.92 0.3 1 186 248 19 LYS CB C 29.45 0.3 1 187 248 19 LYS CD C 26.21 0.3 1 188 248 19 LYS CE C 39.53 0.3 1 189 248 19 LYS CG C 22.87 0.3 1 190 248 19 LYS N N 121.07 0.3 1 191 249 20 ALA H H 8.53 0.02 1 192 249 20 ALA HA H 3.73 0.02 1 193 249 20 ALA HB H 1.42 0.02 1 194 249 20 ALA C C 176.65 0.3 1 195 249 20 ALA CA C 52.97 0.3 1 196 249 20 ALA CB C 16.81 0.3 1 197 249 20 ALA N N 121.97 0.3 1 198 250 21 GLU H H 8.25 0.02 1 199 250 21 GLU HA H 3.70 0.02 1 200 250 21 GLU HB2 H 2.19 0.02 2 201 250 21 GLU HB3 H 1.93 0.02 2 202 250 21 GLU HG2 H 2.93 0.02 2 203 250 21 GLU HG3 H 1.95 0.02 2 204 250 21 GLU C C 174.89 0.3 1 205 250 21 GLU CA C 58.32 0.3 1 206 250 21 GLU CB C 26.21 0.3 1 207 250 21 GLU CG C 34.87 0.3 1 208 250 21 GLU N N 114.16 0.3 1 209 251 22 LYS H H 7.45 0.02 1 210 251 22 LYS HA H 3.82 0.02 1 211 251 22 LYS HB2 H 1.81 0.02 2 212 251 22 LYS HB3 H 1.76 0.02 2 213 251 22 LYS HD2 H 1.57 0.02 2 214 251 22 LYS HD3 H 1.48 0.02 2 215 251 22 LYS HE2 H 2.87 0.02 2 216 251 22 LYS HE3 H 2.84 0.02 2 217 251 22 LYS HG2 H 1.39 0.02 2 218 251 22 LYS HG3 H 1.32 0.02 2 219 251 22 LYS C C 175.36 0.3 1 220 251 22 LYS CA C 56.95 0.3 1 221 251 22 LYS CB C 29.46 0.3 1 222 251 22 LYS CD C 26.06 0.3 1 223 251 22 LYS CE C 39.69 0.3 1 224 251 22 LYS CG C 22.45 0.3 1 225 251 22 LYS N N 118.15 0.3 1 226 252 23 LEU H H 8.03 0.02 1 227 252 23 LEU HA H 3.93 0.02 1 228 252 23 LEU HB2 H 1.65 0.02 2 229 252 23 LEU HB3 H 1.12 0.02 2 230 252 23 LEU HD1 H 0.66 0.02 1 231 252 23 LEU HD2 H 0.64 0.02 1 232 252 23 LEU HG H 1.60 0.02 1 233 252 23 LEU C C 177.95 0.3 1 234 252 23 LEU CA C 55.13 0.3 1 235 252 23 LEU CB C 39.77 0.3 1 236 252 23 LEU CD1 C 20.87 0.3 1 237 252 23 LEU CD2 C 22.99 0.3 1 238 252 23 LEU CG C 24.44 0.3 1 239 252 23 LEU N N 117.68 0.3 1 240 253 24 LEU H H 8.05 0.02 1 241 253 24 LEU HA H 3.86 0.02 1 242 253 24 LEU HB2 H 1.99 0.02 2 243 253 24 LEU HB3 H 1.19 0.02 2 244 253 24 LEU HD1 H 0.58 0.02 1 245 253 24 LEU HD2 H 0.63 0.02 1 246 253 24 LEU HG H 1.79 0.02 1 247 253 24 LEU C C 176.66 0.3 1 248 253 24 LEU CA C 55.48 0.3 1 249 253 24 LEU CB C 40.01 0.3 1 250 253 24 LEU CD1 C 20.33 0.3 1 251 253 24 LEU CD2 C 24.25 0.3 1 252 253 24 LEU CG C 24.25 0.3 1 253 253 24 LEU N N 118.62 0.3 1 254 254 25 LEU H H 8.87 0.02 1 255 254 25 LEU HA H 3.87 0.02 1 256 254 25 LEU HB2 H 1.82 0.02 2 257 254 25 LEU HB3 H 1.39 0.02 2 258 254 25 LEU HD1 H 0.63 0.02 1 259 254 25 LEU HD2 H 0.74 0.02 1 260 254 25 LEU HG H 1.65 0.02 1 261 254 25 LEU C C 177.12 0.3 1 262 254 25 LEU CA C 55.68 0.3 1 263 254 25 LEU CB C 39.04 0.3 1 264 254 25 LEU CD1 C 20.22 0.3 1 265 254 25 LEU CD2 C 20.84 0.3 1 266 254 25 LEU CG C 24.25 0.3 1 267 254 25 LEU N N 122.23 0.3 1 268 255 26 ASP H H 8.10 0.02 1 269 255 26 ASP HA H 4.17 0.02 1 270 255 26 ASP HB2 H 2.63 0.02 2 271 255 26 ASP HB3 H 2.44 0.02 2 272 255 26 ASP C C 175.53 0.3 1 273 255 26 ASP CA C 53.91 0.3 1 274 255 26 ASP CB C 37.71 0.3 1 275 255 26 ASP N N 117.45 0.3 1 276 256 27 THR H H 7.24 0.02 1 277 256 27 THR HA H 3.77 0.02 1 278 256 27 THR HB H 3.88 0.02 1 279 256 27 THR HG2 H 1.06 0.02 1 280 256 27 THR C C 173.98 0.3 1 281 256 27 THR CA C 63.07 0.3 1 282 256 27 THR CB C 65.96 0.3 1 283 256 27 THR CG2 C 18.48 0.3 1 284 256 27 THR N N 112.81 0.3 1 285 257 28 GLY H H 7.01 0.02 1 286 257 28 GLY HA2 H 3.39 0.02 2 287 257 28 GLY HA3 H 2.86 0.02 2 288 257 28 GLY C C 170.20 0.3 1 289 257 28 GLY CA C 44.44 0.3 1 290 257 28 GLY N N 105.33 0.3 1 291 258 29 LYS H H 6.08 0.02 1 292 258 29 LYS HA H 4.23 0.02 1 293 258 29 LYS HB2 H 0.89 0.02 2 294 258 29 LYS HB3 H 1.32 0.02 2 295 258 29 LYS HE2 H 2.34 0.02 2 296 258 29 LYS HE3 H 2.31 0.02 2 297 258 29 LYS C C 171.23 0.3 1 298 258 29 LYS CA C 51.55 0.3 1 299 258 29 LYS CB C 32.52 0.3 1 300 258 29 LYS CD C 26.09 0.3 1 301 258 29 LYS CE C 39.04 0.3 1 302 258 29 LYS CG C 21.37 0.3 1 303 258 29 LYS N N 117.14 0.3 1 304 259 30 GLU H H 8.67 0.02 1 305 259 30 GLU HA H 3.87 0.02 1 306 259 30 GLU C C 174.32 0.3 1 307 259 30 GLU CA C 55.30 0.3 1 308 259 30 GLU CB C 27.42 0.3 1 309 259 30 GLU CG C 32.76 0.3 1 310 259 30 GLU N N 124.80 0.3 1 311 260 31 GLY H H 8.91 0.02 1 312 260 31 GLY HA2 H 4.33 0.02 2 313 260 31 GLY HA3 H 3.75 0.02 2 314 260 31 GLY C C 173.32 0.3 1 315 260 31 GLY CA C 44.37 0.3 1 316 260 31 GLY N N 114.21 0.3 1 317 261 32 ALA H H 8.51 0.02 1 318 261 32 ALA HA H 5.60 0.02 1 319 261 32 ALA HB H 1.40 0.02 1 320 261 32 ALA C C 174.14 0.3 1 321 261 32 ALA CA C 49.60 0.3 1 322 261 32 ALA CB C 16.04 0.3 1 323 261 32 ALA N N 126.00 0.3 1 324 262 33 PHE H H 8.88 0.02 1 325 262 33 PHE HA H 5.97 0.02 1 326 262 33 PHE HB2 H 2.77 0.02 2 327 262 33 PHE HB3 H 2.88 0.02 2 328 262 33 PHE HD1 H 7.34 0.02 3 329 262 33 PHE HD2 H 6.52 0.02 3 330 262 33 PHE HE1 H 6.58 0.02 3 331 262 33 PHE HE2 H 6.53 0.02 3 332 262 33 PHE C C 168.98 0.3 1 333 262 33 PHE CA C 53.36 0.3 1 334 262 33 PHE CB C 42.05 0.3 1 335 262 33 PHE N N 120.08 0.3 1 336 263 34 MET H H 8.67 0.02 1 337 263 34 MET HA H 4.73 0.02 1 338 263 34 MET HB2 H 2.50 0.02 2 339 263 34 MET HB3 H 2.05 0.02 2 340 263 34 MET HE H 1.80 0.02 1 341 263 34 MET HG2 H 2.35 0.02 2 342 263 34 MET HG3 H 2.03 0.02 2 343 263 34 MET C C 171.23 0.3 1 344 263 34 MET CA C 52.10 0.3 1 345 263 34 MET CB C 34.52 0.3 1 346 263 34 MET CE C 13.90 0.3 1 347 263 34 MET CG C 26.95 0.3 1 348 263 34 MET N N 111.21 0.3 1 349 264 35 VAL H H 9.28 0.02 1 350 264 35 VAL HA H 5.22 0.02 1 351 264 35 VAL HB H 2.22 0.02 1 352 264 35 VAL HG1 H 1.00 0.02 1 353 264 35 VAL HG2 H 0.78 0.02 1 354 264 35 VAL C C 170.56 0.3 1 355 264 35 VAL CA C 58.92 0.3 1 356 264 35 VAL CB C 31.07 0.3 1 357 264 35 VAL CG1 C 19.65 0.3 1 358 264 35 VAL CG2 C 21.92 0.3 1 359 264 35 VAL N N 120.29 0.3 1 360 265 36 ARG H H 9.47 0.02 1 361 265 36 ARG HA H 5.29 0.02 1 362 265 36 ARG HB2 H 2.10 0.02 2 363 265 36 ARG HB3 H 1.39 0.02 2 364 265 36 ARG HD2 H 3.10 0.02 2 365 265 36 ARG HD3 H 2.57 0.02 2 366 265 36 ARG HE H 7.29 0.02 1 367 265 36 ARG C C 171.59 0.3 1 368 265 36 ARG CA C 50.41 0.3 1 369 265 36 ARG CB C 31.08 0.3 1 370 265 36 ARG CD C 41.33 0.3 1 371 265 36 ARG CG C 23.76 0.3 1 372 265 36 ARG N N 124.12 0.3 1 373 265 36 ARG NE N 118.55 0.3 1 374 266 37 ASP H H 8.92 0.02 1 375 266 37 ASP HA H 4.80 0.02 1 376 266 37 ASP HB2 H 2.77 0.02 2 377 266 37 ASP HB3 H 2.58 0.02 2 378 266 37 ASP CA C 52.93 0.3 1 379 266 37 ASP CB C 38.07 0.3 1 380 266 37 ASP N N 122.28 0.3 1 381 267 38 SER H H 8.06 0.02 1 382 267 38 SER HA H 4.57 0.02 1 383 267 38 SER C C 172.27 0.3 1 384 267 38 SER CA C 53.70 0.3 1 385 267 38 SER CB C 60.58 0.3 1 386 267 38 SER N N 118.01 0.3 1 387 268 39 ARG H H 8.89 0.02 1 388 268 39 ARG HA H 3.92 0.02 1 389 268 39 ARG C C 175.36 0.3 1 390 268 39 ARG CA C 56.09 0.3 1 391 268 39 ARG CB C 27.50 0.3 1 392 268 39 ARG CD C 40.70 0.3 1 393 268 39 ARG CG C 24.42 0.3 1 394 268 39 ARG N N 123.15 0.3 1 395 269 40 THR H H 8.02 0.02 1 396 269 40 THR HA H 4.35 0.02 1 397 269 40 THR HB H 3.83 0.02 1 398 269 40 THR HG2 H 1.05 0.02 1 399 269 40 THR CA C 57.74 0.3 1 400 269 40 THR CB C 66.36 0.3 1 401 269 40 THR CG2 C 18.64 0.3 1 402 269 40 THR N N 118.13 0.3 1 403 270 41 PRO HA H 4.29 0.02 1 404 270 41 PRO HB2 H 2.13 0.02 2 405 270 41 PRO HB3 H 1.81 0.02 2 406 270 41 PRO HD2 H 3.58 0.02 2 407 270 41 PRO HD3 H 3.54 0.02 2 408 270 41 PRO HG2 H 1.95 0.02 2 409 270 41 PRO HG3 H 1.87 0.02 2 410 270 41 PRO C C 174.84 0.3 1 411 270 41 PRO CA C 60.92 0.3 1 412 270 41 PRO CB C 29.49 0.3 1 413 270 41 PRO CD C 48.00 0.3 1 414 270 41 PRO CG C 24.61 0.3 1 415 271 42 GLY H H 8.46 0.02 1 416 271 42 GLY HA2 H 4.04 0.02 2 417 271 42 GLY HA3 H 3.51 0.02 2 418 271 42 GLY C C 170.88 0.3 1 419 271 42 GLY CA C 42.65 0.3 1 420 271 42 GLY N N 111.14 0.3 1 421 272 43 THR H H 7.32 0.02 1 422 272 43 THR HA H 4.62 0.02 1 423 272 43 THR HB H 4.22 0.02 1 424 272 43 THR HG2 H 0.95 0.02 1 425 272 43 THR C C 171.06 0.3 1 426 272 43 THR CA C 57.68 0.3 1 427 272 43 THR CB C 69.37 0.3 1 428 272 43 THR CG2 C 18.93 0.3 1 429 272 43 THR N N 110.83 0.3 1 430 273 44 TYR H H 9.56 0.02 1 431 273 44 TYR HA H 5.26 0.02 1 432 273 44 TYR HB2 H 2.96 0.02 2 433 273 44 TYR HB3 H 2.50 0.02 2 434 273 44 TYR HD1 H 6.95 0.02 3 435 273 44 TYR HD2 H 6.93 0.02 3 436 273 44 TYR HE1 H 6.68 0.02 1 437 273 44 TYR C C 171.63 0.3 1 438 273 44 TYR CA C 55.74 0.3 1 439 273 44 TYR CB C 40.56 0.3 1 440 273 44 TYR CD1 C 129.90 0.3 1 441 273 44 TYR CE1 C 115.16 0.3 1 442 273 44 TYR N N 122.22 0.3 1 443 274 45 THR H H 9.23 0.02 1 444 274 45 THR HA H 4.95 0.02 1 445 274 45 THR HB H 3.51 0.02 1 446 274 45 THR HG2 H 1.07 0.02 1 447 274 45 THR C C 170.38 0.3 1 448 274 45 THR CA C 59.19 0.3 1 449 274 45 THR CB C 70.38 0.3 1 450 274 45 THR CG2 C 20.90 0.3 1 451 274 45 THR N N 118.15 0.3 1 452 275 46 VAL H H 9.36 0.02 1 453 275 46 VAL HA H 4.88 0.02 1 454 275 46 VAL HB H 2.09 0.02 1 455 275 46 VAL C C 171.92 0.3 1 456 275 46 VAL CA C 58.37 0.3 1 457 275 46 VAL CB C 30.94 0.3 1 458 275 46 VAL CG1 C 19.51 0.3 1 459 275 46 VAL N N 125.99 0.3 1 460 276 47 SER H H 8.98 0.02 1 461 276 47 SER HA H 5.50 0.02 1 462 276 47 SER HB2 H 3.51 0.02 2 463 276 47 SER HB3 H 3.27 0.02 2 464 276 47 SER C C 169.85 0.3 1 465 276 47 SER CA C 55.84 0.3 1 466 276 47 SER CB C 63.08 0.3 1 467 276 47 SER N N 125.91 0.3 1 468 277 48 VAL H H 8.96 0.02 1 469 277 48 VAL HA H 5.39 0.02 1 470 277 48 VAL HB H 1.67 0.02 1 471 277 48 VAL HG1 H 0.80 0.02 1 472 277 48 VAL HG2 H 0.79 0.02 1 473 277 48 VAL C C 168.83 0.3 1 474 277 48 VAL CA C 56.47 0.3 1 475 277 48 VAL CB C 33.74 0.3 1 476 277 48 VAL CG1 C 19.78 0.3 1 477 277 48 VAL CG2 C 16.95 0.3 1 478 277 48 VAL N N 122.03 0.3 1 479 278 49 PHE H H 8.91 0.02 1 480 278 49 PHE HA H 4.93 0.02 1 481 278 49 PHE HB2 H 3.26 0.02 2 482 278 49 PHE HB3 H 2.57 0.02 2 483 278 49 PHE HD1 H 6.91 0.02 1 484 278 49 PHE HE1 H 7.02 0.02 1 485 278 49 PHE HZ H 7.23 0.02 1 486 278 49 PHE C C 171.32 0.3 1 487 278 49 PHE CA C 54.58 0.3 1 488 278 49 PHE CB C 39.44 0.3 1 489 278 49 PHE N N 128.41 0.3 1 490 279 50 THR H H 8.40 0.02 1 491 279 50 THR HA H 4.74 0.02 1 492 279 50 THR HB H 3.81 0.02 1 493 279 50 THR HG2 H 0.88 0.02 1 494 279 50 THR C C 173.23 0.3 1 495 279 50 THR CA C 57.17 0.3 1 496 279 50 THR CB C 68.46 0.3 1 497 279 50 THR CG2 C 16.41 0.3 1 498 279 50 THR N N 121.70 0.3 1 499 280 51 LYS H H 10.38 0.02 1 500 280 51 LYS HA H 4.46 0.02 1 501 280 51 LYS HB2 H 1.95 0.02 2 502 280 51 LYS HB3 H 1.48 0.02 2 503 280 51 LYS C C 171.58 0.3 1 504 280 51 LYS CA C 53.64 0.3 1 505 280 51 LYS CB C 29.78 0.3 1 506 280 51 LYS CD C 26.84 0.3 1 507 280 51 LYS CE C 39.44 0.3 1 508 280 51 LYS CG C 22.79 0.3 1 509 280 51 LYS N N 130.55 0.3 1 510 281 52 ALA H H 9.02 0.02 1 511 281 52 ALA HA H 3.75 0.02 1 512 281 52 ALA HB H 1.14 0.02 1 513 281 52 ALA C C 171.58 0.3 1 514 281 52 ALA CA C 50.67 0.3 1 515 281 52 ALA CB C 17.14 0.3 1 516 281 52 ALA N N 122.13 0.3 1 517 282 53 ILE H H 8.94 0.02 1 518 282 53 ILE HA H 3.99 0.02 1 519 282 53 ILE HB H 1.64 0.02 1 520 282 53 ILE HD1 H 0.56 0.02 1 521 282 53 ILE HG12 H 1.14 0.02 2 522 282 53 ILE HG13 H 0.95 0.02 2 523 282 53 ILE HG2 H 0.67 0.02 1 524 282 53 ILE C C 173.77 0.3 1 525 282 53 ILE CA C 57.78 0.3 1 526 282 53 ILE CB C 33.25 0.3 1 527 282 53 ILE CD1 C 9.80 0.3 1 528 282 53 ILE CG1 C 24.17 0.3 1 529 282 53 ILE CG2 C 15.27 0.3 1 530 282 53 ILE N N 121.66 0.3 1 531 283 54 ILE H H 8.04 0.02 1 532 283 54 ILE HA H 3.96 0.02 1 533 283 54 ILE HB H 1.71 0.02 1 534 283 54 ILE HD1 H 0.72 0.02 1 535 283 54 ILE HG12 H 1.33 0.02 2 536 283 54 ILE HG13 H 1.03 0.02 2 537 283 54 ILE HG2 H 0.78 0.02 1 538 283 54 ILE C C 173.83 0.3 1 539 283 54 ILE CA C 61.65 0.3 1 540 283 54 ILE CB C 35.57 0.3 1 541 283 54 ILE CD1 C 10.19 0.3 1 542 283 54 ILE CG1 C 25.51 0.3 1 543 283 54 ILE CG2 C 15.04 0.3 1 544 283 54 ILE N N 126.98 0.3 1 545 284 55 SER H H 7.62 0.02 1 546 284 55 SER HA H 4.17 0.02 1 547 284 55 SER HB2 H 3.90 0.02 2 548 284 55 SER HB3 H 3.64 0.02 2 549 284 55 SER C C 171.24 0.3 1 550 284 55 SER CA C 56.29 0.3 1 551 284 55 SER CB C 60.77 0.3 1 552 284 55 SER N N 111.94 0.3 1 553 285 56 GLU H H 7.33 0.02 1 554 285 56 GLU HA H 4.10 0.02 1 555 285 56 GLU HB2 H 1.54 0.02 2 556 285 56 GLU HB3 H 1.79 0.02 2 557 285 56 GLU C C 169.31 0.3 1 558 285 56 GLU CA C 53.05 0.3 1 559 285 56 GLU CB C 26.95 0.3 1 560 285 56 GLU CG C 33.44 0.3 1 561 285 56 GLU N N 124.64 0.3 1 562 286 57 ASN H H 7.98 0.02 1 563 286 57 ASN HA H 4.86 0.02 1 564 286 57 ASN HB2 H 2.72 0.02 2 565 286 57 ASN HB3 H 2.60 0.02 2 566 286 57 ASN HD21 H 7.07 0.02 1 567 286 57 ASN HD22 H 6.37 0.02 1 568 286 57 ASN CA C 46.36 0.3 1 569 286 57 ASN CB C 37.40 0.3 1 570 286 57 ASN N N 121.21 0.3 1 571 286 57 ASN ND2 N 107.83 0.3 1 572 287 58 PRO HA H 4.80 0.02 1 573 287 58 PRO HB2 H 1.82 0.02 2 574 287 58 PRO HB3 H 1.27 0.02 2 575 287 58 PRO HD2 H 3.39 0.02 2 576 287 58 PRO HD3 H 3.33 0.02 2 577 287 58 PRO C C 172.28 0.3 1 578 287 58 PRO CA C 61.27 0.3 1 579 287 58 PRO CB C 33.95 0.3 1 580 287 58 PRO CD C 46.72 0.3 1 581 287 58 PRO CG C 21.76 0.3 1 582 288 59 CYS H H 8.18 0.02 1 583 288 59 CYS HA H 4.45 0.02 1 584 288 59 CYS HB2 H 2.93 0.02 2 585 288 59 CYS HB3 H 2.61 0.02 2 586 288 59 CYS C C 168.67 0.3 1 587 288 59 CYS CA C 54.21 0.3 1 588 288 59 CYS CB C 27.48 0.3 1 589 288 59 CYS N N 113.09 0.3 1 590 289 60 ILE H H 8.16 0.02 1 591 289 60 ILE HA H 4.77 0.02 1 592 289 60 ILE HB H 1.71 0.02 1 593 289 60 ILE HD1 H 0.81 0.02 1 594 289 60 ILE HG12 H 1.45 0.02 2 595 289 60 ILE HG13 H 1.23 0.02 2 596 289 60 ILE HG2 H 0.22 0.02 1 597 289 60 ILE C C 173.14 0.3 1 598 289 60 ILE CA C 55.02 0.3 1 599 289 60 ILE CB C 34.09 0.3 1 600 289 60 ILE CD1 C 10.79 0.3 1 601 289 60 ILE CG1 C 25.51 0.3 1 602 289 60 ILE CG2 C 16.60 0.3 1 603 289 60 ILE N N 121.39 0.3 1 604 290 61 LYS H H 8.60 0.02 1 605 290 61 LYS HA H 4.21 0.02 1 606 290 61 LYS HB2 H 1.32 0.02 2 607 290 61 LYS HB3 H 1.16 0.02 2 608 290 61 LYS C C 171.24 0.3 1 609 290 61 LYS CA C 49.82 0.3 1 610 290 61 LYS CB C 32.11 0.3 1 611 290 61 LYS CD C 25.65 0.3 1 612 290 61 LYS CE C 39.43 0.3 1 613 290 61 LYS CG C 22.08 0.3 1 614 290 61 LYS N N 125.55 0.3 1 615 291 62 HIS H H 8.13 0.02 1 616 291 62 HIS HA H 5.18 0.02 1 617 291 62 HIS HB2 H 2.65 0.02 2 618 291 62 HIS HB3 H 2.39 0.02 2 619 291 62 HIS HD2 H 6.92 0.02 1 620 291 62 HIS HE1 H 7.12 0.02 1 621 291 62 HIS C C 172.58 0.3 1 622 291 62 HIS CA C 51.70 0.3 1 623 291 62 HIS CB C 29.92 0.3 1 624 291 62 HIS CD2 C 117.78 0.3 1 625 291 62 HIS CE1 C 134.52 0.3 1 626 291 62 HIS N N 120.78 0.3 1 627 292 63 TYR H H 9.73 0.02 1 628 292 63 TYR HA H 4.77 0.02 1 629 292 63 TYR HB2 H 2.82 0.02 2 630 292 63 TYR HB3 H 2.64 0.02 2 631 292 63 TYR HE1 H 6.52 0.02 3 632 292 63 TYR HE2 H 6.55 0.02 3 633 292 63 TYR C C 172.44 0.3 1 634 292 63 TYR CA C 53.76 0.3 1 635 292 63 TYR CB C 37.60 0.3 1 636 292 63 TYR CD1 C 130.34 0.3 1 637 292 63 TYR N N 123.20 0.3 1 638 293 64 HIS H H 9.02 0.02 1 639 293 64 HIS HA H 4.74 0.02 1 640 293 64 HIS HD2 H 7.18 0.02 1 641 293 64 HIS HE1 H 7.90 0.02 1 642 293 64 HIS C C 172.60 0.3 1 643 293 64 HIS CA C 54.55 0.3 1 644 293 64 HIS CB C 27.89 0.3 1 645 293 64 HIS CD2 C 117.01 0.3 1 646 293 64 HIS CE1 C 134.64 0.3 1 647 293 64 HIS N N 125.35 0.3 1 648 294 65 ILE H H 8.73 0.02 1 649 294 65 ILE HA H 3.96 0.02 1 650 294 65 ILE HB H 2.10 0.02 1 651 294 65 ILE HD1 H 0.60 0.02 1 652 294 65 ILE HG12 H 1.62 0.02 2 653 294 65 ILE HG13 H 0.60 0.02 2 654 294 65 ILE HG2 H 0.83 0.02 1 655 294 65 ILE C C 172.77 0.3 1 656 294 65 ILE CA C 60.48 0.3 1 657 294 65 ILE CB C 33.27 0.3 1 658 294 65 ILE CD1 C 11.41 0.3 1 659 294 65 ILE CG1 C 25.46 0.3 1 660 294 65 ILE CG2 C 16.00 0.3 1 661 294 65 ILE N N 125.05 0.3 1 662 295 66 LYS H H 8.65 0.02 1 663 295 66 LYS HA H 4.11 0.02 1 664 295 66 LYS HB2 H 1.26 0.02 2 665 295 66 LYS HB3 H 1.15 0.02 2 666 295 66 LYS HE2 H 2.98 0.02 2 667 295 66 LYS HE3 H 2.95 0.02 2 668 295 66 LYS C C 171.73 0.3 1 669 295 66 LYS CA C 52.64 0.3 1 670 295 66 LYS CB C 29.66 0.3 1 671 295 66 LYS CD C 26.25 0.3 1 672 295 66 LYS CE C 40.02 0.3 1 673 295 66 LYS CG C 22.83 0.3 1 674 295 66 LYS N N 131.84 0.3 1 675 296 67 GLU H H 7.90 0.02 1 676 296 67 GLU HA H 5.29 0.02 1 677 296 67 GLU HG2 H 2.18 0.02 2 678 296 67 GLU HG3 H 2.07 0.02 2 679 296 67 GLU C C 176.05 0.3 1 680 296 67 GLU CA C 50.33 0.3 1 681 296 67 GLU CB C 30.37 0.3 1 682 296 67 GLU CG C 33.60 0.3 1 683 296 67 GLU N N 115.76 0.3 1 684 297 68 THR H H 8.55 0.02 1 685 297 68 THR HA H 4.51 0.02 1 686 297 68 THR HB H 4.43 0.02 1 687 297 68 THR HG2 H 1.06 0.02 1 688 297 68 THR C C 170.70 0.3 1 689 297 68 THR CA C 57.68 0.3 1 690 297 68 THR CB C 67.66 0.3 1 691 297 68 THR CG2 C 20.52 0.3 1 692 297 68 THR N N 113.32 0.3 1 693 298 69 ASN H H 8.34 0.02 1 694 298 69 ASN HA H 4.82 0.02 1 695 298 69 ASN HB2 H 2.81 0.02 2 696 298 69 ASN HB3 H 2.63 0.02 2 697 298 69 ASN HD21 H 7.48 0.02 1 698 298 69 ASN HD22 H 6.80 0.02 1 699 298 69 ASN C C 173.11 0.3 1 700 298 69 ASN CA C 49.83 0.3 1 701 298 69 ASN CB C 35.37 0.3 1 702 298 69 ASN N N 114.86 0.3 1 703 298 69 ASN ND2 N 112.43 0.3 1 704 299 70 ASP H H 7.09 0.02 1 705 299 70 ASP HA H 4.30 0.02 1 706 299 70 ASP HB2 H 2.20 0.02 2 707 299 70 ASP HB3 H 2.55 0.02 2 708 299 70 ASP C C 170.73 0.3 1 709 299 70 ASP CA C 51.97 0.3 1 710 299 70 ASP CB C 41.33 0.3 1 711 299 70 ASP N N 117.02 0.3 1 712 300 71 SER H H 8.14 0.02 1 713 300 71 SER HA H 4.54 0.02 1 714 300 71 SER HB2 H 3.64 0.02 2 715 300 71 SER HB3 H 3.47 0.02 2 716 300 71 SER CA C 51.67 0.3 1 717 300 71 SER CB C 61.60 0.3 1 718 300 71 SER N N 112.94 0.3 1 719 301 72 PRO HA H 4.65 0.02 1 720 301 72 PRO HB2 H 2.32 0.02 2 721 301 72 PRO HB3 H 1.98 0.02 2 722 301 72 PRO HD2 H 3.47 0.02 2 723 301 72 PRO HD3 H 3.36 0.02 2 724 301 72 PRO HG2 H 1.73 0.02 2 725 301 72 PRO HG3 H 1.81 0.02 2 726 301 72 PRO C C 172.75 0.3 1 727 301 72 PRO CA C 60.31 0.3 1 728 301 72 PRO CB C 32.14 0.3 1 729 301 72 PRO CD C 47.60 0.3 1 730 301 72 PRO CG C 22.60 0.3 1 731 302 73 LYS H H 8.08 0.02 1 732 302 73 LYS HA H 3.52 0.02 1 733 302 73 LYS HG2 H 1.23 0.02 2 734 302 73 LYS HG3 H 1.44 0.02 2 735 302 73 LYS C C 172.79 0.3 1 736 302 73 LYS CA C 55.51 0.3 1 737 302 73 LYS CB C 30.92 0.3 1 738 302 73 LYS CD C 27.46 0.3 1 739 302 73 LYS CE C 39.69 0.3 1 740 302 73 LYS CG C 21.95 0.3 1 741 302 73 LYS N N 119.22 0.3 1 742 303 74 ARG H H 7.27 0.02 1 743 303 74 ARG HA H 4.46 0.02 1 744 303 74 ARG HB2 H 1.82 0.02 2 745 303 74 ARG HB3 H 1.36 0.02 2 746 303 74 ARG HD2 H 2.90 0.02 2 747 303 74 ARG HD3 H 2.87 0.02 2 748 303 74 ARG HE H 6.79 0.02 1 749 303 74 ARG C C 171.92 0.3 1 750 303 74 ARG CA C 51.91 0.3 1 751 303 74 ARG CB C 30.53 0.3 1 752 303 74 ARG CD C 41.33 0.3 1 753 303 74 ARG CG C 26.17 0.3 1 754 303 74 ARG N N 119.54 0.3 1 755 303 74 ARG NE N 119.27 0.3 1 756 304 75 TYR H H 8.79 0.02 1 757 304 75 TYR HA H 5.71 0.02 1 758 304 75 TYR HB2 H 2.24 0.02 2 759 304 75 TYR HB3 H 2.70 0.02 2 760 304 75 TYR HD1 H 6.74 0.02 3 761 304 75 TYR HD2 H 6.70 0.02 3 762 304 75 TYR HE1 H 6.88 0.02 3 763 304 75 TYR HE2 H 6.86 0.02 3 764 304 75 TYR C C 172.79 0.3 1 765 304 75 TYR CA C 54.92 0.3 1 766 304 75 TYR CB C 40.83 0.3 1 767 304 75 TYR N N 115.29 0.3 1 768 305 76 TYR H H 8.82 0.02 1 769 305 76 TYR HA H 5.19 0.02 1 770 305 76 TYR HB2 H 2.98 0.02 2 771 305 76 TYR HB3 H 3.11 0.02 2 772 305 76 TYR HD1 H 6.33 0.02 3 773 305 76 TYR HD2 H 6.34 0.02 3 774 305 76 TYR HE1 H 6.37 0.02 3 775 305 76 TYR HE2 H 6.38 0.02 3 776 305 76 TYR C C 170.42 0.3 1 777 305 76 TYR CA C 55.34 0.3 1 778 305 76 TYR CB C 38.67 0.3 1 779 305 76 TYR CD1 C 130.38 0.3 1 780 305 76 TYR CE1 C 114.73 0.3 1 781 305 76 TYR N N 116.19 0.3 1 782 306 77 VAL H H 9.90 0.02 1 783 306 77 VAL HA H 4.49 0.02 1 784 306 77 VAL HB H 1.74 0.02 1 785 306 77 VAL HG1 H 0.65 0.02 1 786 306 77 VAL HG2 H 0.47 0.02 1 787 306 77 VAL C C 173.06 0.3 1 788 306 77 VAL CA C 59.74 0.3 1 789 306 77 VAL CB C 30.88 0.3 1 790 306 77 VAL CG1 C 21.50 0.3 1 791 306 77 VAL CG2 C 18.84 0.3 1 792 306 77 VAL N N 114.39 0.3 1 793 307 78 ALA H H 9.31 0.02 1 794 307 78 ALA HA H 4.69 0.02 1 795 307 78 ALA HB H 1.57 0.02 1 796 307 78 ALA C C 174.13 0.3 1 797 307 78 ALA CA C 48.68 0.3 1 798 307 78 ALA CB C 19.04 0.3 1 799 307 78 ALA N N 128.32 0.3 1 800 308 79 GLU H H 8.74 0.02 1 801 308 79 GLU HA H 3.05 0.02 1 802 308 79 GLU HB2 H 1.70 0.02 2 803 308 79 GLU HB3 H 1.63 0.02 2 804 308 79 GLU C C 173.39 0.3 1 805 308 79 GLU CA C 56.92 0.3 1 806 308 79 GLU CB C 26.88 0.3 1 807 308 79 GLU CG C 34.03 0.3 1 808 308 79 GLU N N 121.57 0.3 1 809 309 80 LYS H H 7.76 0.02 1 810 309 80 LYS HA H 3.54 0.02 1 811 309 80 LYS HB2 H 1.27 0.02 2 812 309 80 LYS HB3 H 1.06 0.02 2 813 309 80 LYS HG2 H 0.99 0.02 2 814 309 80 LYS HG3 H 0.82 0.02 2 815 309 80 LYS C C 172.95 0.3 1 816 309 80 LYS CA C 55.01 0.3 1 817 309 80 LYS CB C 29.50 0.3 1 818 309 80 LYS CD C 26.40 0.3 1 819 309 80 LYS CE C 39.33 0.3 1 820 309 80 LYS CG C 22.76 0.3 1 821 309 80 LYS N N 113.69 0.3 1 822 310 81 TYR H H 7.78 0.02 1 823 310 81 TYR HA H 4.26 0.02 1 824 310 81 TYR HB2 H 3.04 0.02 2 825 310 81 TYR HB3 H 2.66 0.02 2 826 310 81 TYR HD1 H 6.80 0.02 3 827 310 81 TYR HD2 H 6.80 0.02 3 828 310 81 TYR HE1 H 6.63 0.02 3 829 310 81 TYR HE2 H 6.65 0.02 3 830 310 81 TYR C C 168.93 0.3 1 831 310 81 TYR CA C 54.23 0.3 1 832 310 81 TYR CB C 36.27 0.3 1 833 310 81 TYR CD1 C 130.66 0.3 1 834 310 81 TYR CE1 C 114.56 0.3 1 835 310 81 TYR N N 120.57 0.3 1 836 311 82 VAL H H 7.18 0.02 1 837 311 82 VAL HA H 4.60 0.02 1 838 311 82 VAL HB H 1.40 0.02 1 839 311 82 VAL HG1 H 0.60 0.02 1 840 311 82 VAL HG2 H 0.38 0.02 1 841 311 82 VAL C C 172.95 0.3 1 842 311 82 VAL CA C 57.52 0.3 1 843 311 82 VAL CB C 30.97 0.3 1 844 311 82 VAL CG1 C 20.60 0.3 1 845 311 82 VAL CG2 C 18.01 0.3 1 846 311 82 VAL N N 120.96 0.3 1 847 312 83 PHE H H 9.28 0.02 1 848 312 83 PHE HA H 4.81 0.02 1 849 312 83 PHE HB2 H 3.18 0.02 2 850 312 83 PHE HB3 H 2.64 0.02 2 851 312 83 PHE HD1 H 7.18 0.02 3 852 312 83 PHE HD2 H 7.16 0.02 3 853 312 83 PHE HE1 H 6.98 0.02 3 854 312 83 PHE HE2 H 6.94 0.02 3 855 312 83 PHE HZ H 6.08 0.02 1 856 312 83 PHE C C 173.98 0.3 1 857 312 83 PHE CA C 54.99 0.3 1 858 312 83 PHE CB C 43.14 0.3 1 859 312 83 PHE N N 121.08 0.3 1 860 313 84 ASP H H 9.16 0.02 1 861 313 84 ASP HA H 4.57 0.02 1 862 313 84 ASP HB2 H 2.51 0.02 1 863 313 84 ASP C C 172.95 0.3 1 864 313 84 ASP CA C 53.94 0.3 1 865 313 84 ASP CB C 38.64 0.3 1 866 313 84 ASP N N 117.87 0.3 1 867 314 85 SER H H 7.59 0.02 1 868 314 85 SER HA H 4.71 0.02 1 869 314 85 SER HB2 H 3.97 0.02 2 870 314 85 SER HB3 H 3.85 0.02 2 871 314 85 SER C C 170.01 0.3 1 872 314 85 SER CA C 53.69 0.3 1 873 314 85 SER CB C 63.90 0.3 1 874 314 85 SER N N 110.49 0.3 1 875 315 86 ILE H H 8.92 0.02 1 876 315 86 ILE HA H 3.48 0.02 1 877 315 86 ILE HB H 1.41 0.02 1 878 315 86 ILE HD1 H 0.40 0.02 1 879 315 86 ILE HG12 H 0.48 0.02 2 880 315 86 ILE HG13 H 0.17 0.02 2 881 315 86 ILE HG2 H 0.40 0.02 1 882 315 86 ILE CA C 63.97 0.3 1 883 315 86 ILE CB C 32.78 0.3 1 884 315 86 ILE CD1 C 11.61 0.3 1 885 315 86 ILE CG1 C 27.91 0.3 1 886 315 86 ILE CG2 C 14.55 0.3 1 887 315 86 ILE N N 120.57 0.3 1 888 316 87 PRO HA H 3.85 0.02 1 889 316 87 PRO HB2 H 1.97 0.02 2 890 316 87 PRO HB3 H 1.56 0.02 2 891 316 87 PRO HD2 H 3.30 0.02 2 892 316 87 PRO HD3 H 3.56 0.02 2 893 316 87 PRO HG2 H 2.09 0.02 2 894 316 87 PRO HG3 H 1.20 0.02 2 895 316 87 PRO C C 176.03 0.3 1 896 316 87 PRO CA C 64.14 0.3 1 897 316 87 PRO CB C 28.29 0.3 1 898 316 87 PRO CD C 46.56 0.3 1 899 316 87 PRO CG C 26.76 0.3 1 900 317 88 LEU H H 7.20 0.02 1 901 317 88 LEU HA H 3.86 0.02 1 902 317 88 LEU HB2 H 1.80 0.02 2 903 317 88 LEU HB3 H 1.46 0.02 2 904 317 88 LEU HD1 H 1.01 0.02 1 905 317 88 LEU HD2 H 0.86 0.02 1 906 317 88 LEU HG H 1.47 0.02 1 907 317 88 LEU C C 175.37 0.3 1 908 317 88 LEU CA C 55.37 0.3 1 909 317 88 LEU CB C 39.26 0.3 1 910 317 88 LEU CD1 C 23.40 0.3 1 911 317 88 LEU CD2 C 20.01 0.3 1 912 317 88 LEU CG C 25.06 0.3 1 913 317 88 LEU N N 116.41 0.3 1 914 318 89 LEU H H 7.11 0.02 1 915 318 89 LEU HA H 2.53 0.02 1 916 318 89 LEU HB2 H 2.01 0.02 2 917 318 89 LEU HB3 H 1.41 0.02 2 918 318 89 LEU HD1 H 1.06 0.02 1 919 318 89 LEU HD2 H 0.52 0.02 1 920 318 89 LEU HG H 1.72 0.02 1 921 318 89 LEU C C 175.19 0.3 1 922 318 89 LEU CA C 55.39 0.3 1 923 318 89 LEU CB C 40.27 0.3 1 924 318 89 LEU CD1 C 26.09 0.3 1 925 318 89 LEU CD2 C 22.43 0.3 1 926 318 89 LEU CG C 24.49 0.3 1 927 318 89 LEU N N 124.14 0.3 1 928 319 90 ILE H H 7.88 0.02 1 929 319 90 ILE HA H 2.95 0.02 1 930 319 90 ILE HB H 1.22 0.02 1 931 319 90 ILE HD1 H -0.26 0.02 1 932 319 90 ILE HG12 H 0.87 0.02 2 933 319 90 ILE HG13 H -0.70 0.02 2 934 319 90 ILE HG2 H -0.47 0.02 1 935 319 90 ILE C C 174.55 0.3 1 936 319 90 ILE CA C 58.34 0.3 1 937 319 90 ILE CB C 31.92 0.3 1 938 319 90 ILE CD1 C 5.46 0.3 1 939 319 90 ILE CG1 C 22.42 0.3 1 940 319 90 ILE CG2 C 13.48 0.3 1 941 319 90 ILE N N 119.22 0.3 1 942 320 91 GLN H H 7.73 0.02 1 943 320 91 GLN HA H 3.96 0.02 1 944 320 91 GLN HB2 H 2.01 0.02 2 945 320 91 GLN HB3 H 1.94 0.02 2 946 320 91 GLN HE21 H 7.38 0.02 1 947 320 91 GLN HE22 H 6.76 0.02 1 948 320 91 GLN HG2 H 2.35 0.02 2 949 320 91 GLN HG3 H 2.27 0.02 2 950 320 91 GLN C C 175.91 0.3 1 951 320 91 GLN CA C 56.23 0.3 1 952 320 91 GLN CB C 26.13 0.3 1 953 320 91 GLN CG C 31.79 0.3 1 954 320 91 GLN N N 116.67 0.3 1 955 320 91 GLN NE2 N 110.89 0.3 1 956 321 92 TYR H H 7.52 0.02 1 957 321 92 TYR HA H 3.83 0.02 1 958 321 92 TYR HB2 H 2.58 0.02 2 959 321 92 TYR HB3 H 2.20 0.02 2 960 321 92 TYR HD1 H 6.19 0.02 3 961 321 92 TYR HD2 H 6.15 0.02 3 962 321 92 TYR HE1 H 6.84 0.02 3 963 321 92 TYR HE2 H 6.89 0.02 3 964 321 92 TYR C C 176.26 0.3 1 965 321 92 TYR CA C 59.83 0.3 1 966 321 92 TYR CB C 36.42 0.3 1 967 321 92 TYR N N 118.63 0.3 1 968 322 93 HIS H H 7.62 0.02 1 969 322 93 HIS HA H 4.50 0.02 1 970 322 93 HIS HB2 H 2.90 0.02 2 971 322 93 HIS HB3 H 2.49 0.02 2 972 322 93 HIS HD1 H 10.81 0.02 1 973 322 93 HIS HD2 H 6.75 0.02 1 974 322 93 HIS HE1 H 7.54 0.02 1 975 322 93 HIS C C 172.60 0.3 1 976 322 93 HIS CA C 55.38 0.3 1 977 322 93 HIS CB C 25.27 0.3 1 978 322 93 HIS CD2 C 115.31 0.3 1 979 322 93 HIS CE1 C 135.23 0.3 1 980 322 93 HIS N N 116.83 0.3 1 981 323 94 GLN H H 7.60 0.02 1 982 323 94 GLN HA H 4.37 0.02 1 983 323 94 GLN HB2 H 1.82 0.02 2 984 323 94 GLN HB3 H 1.39 0.02 2 985 323 94 GLN HE21 H 6.95 0.02 1 986 323 94 GLN HE22 H 6.75 0.02 1 987 323 94 GLN HG2 H 1.62 0.02 1 988 323 94 GLN C C 174.35 0.3 1 989 323 94 GLN CA C 54.90 0.3 1 990 323 94 GLN CB C 27.47 0.3 1 991 323 94 GLN CG C 31.76 0.3 1 992 323 94 GLN N N 119.35 0.3 1 993 323 94 GLN NE2 N 109.02 0.3 1 994 324 95 TYR H H 6.76 0.02 1 995 324 95 TYR HA H 4.28 0.02 1 996 324 95 TYR HB2 H 2.44 0.02 2 997 324 95 TYR HB3 H 2.93 0.02 2 998 324 95 TYR HD1 H 7.00 0.02 1 999 324 95 TYR HE1 H 6.62 0.02 1 1000 324 95 TYR C C 172.07 0.3 1 1001 324 95 TYR CA C 55.70 0.3 1 1002 324 95 TYR CB C 37.54 0.3 1 1003 324 95 TYR CD1 C 130.27 0.3 1 1004 324 95 TYR CE1 C 114.95 0.3 1 1005 324 95 TYR N N 115.09 0.3 1 1006 325 96 ASN H H 7.54 0.02 1 1007 325 96 ASN HA H 4.47 0.02 1 1008 325 96 ASN HB2 H 1.87 0.02 2 1009 325 96 ASN HB3 H 1.42 0.02 2 1010 325 96 ASN HD21 H 6.83 0.02 1 1011 325 96 ASN HD22 H 6.74 0.02 1 1012 325 96 ASN C C 170.69 0.3 1 1013 325 96 ASN CA C 49.33 0.3 1 1014 325 96 ASN CB C 38.70 0.3 1 1015 325 96 ASN N N 117.89 0.3 1 1016 325 96 ASN ND2 N 117.04 0.3 1 1017 326 97 GLY H H 8.66 0.02 1 1018 326 97 GLY C C 173.56 0.3 1 1019 326 97 GLY CA C 43.82 0.3 1 1020 326 97 GLY N N 109.78 0.3 1 1021 327 98 GLY H H 8.18 0.02 1 1022 327 98 GLY HA2 H 4.32 0.02 2 1023 327 98 GLY HA3 H 3.69 0.02 2 1024 327 98 GLY C C 170.78 0.3 1 1025 327 98 GLY CA C 43.90 0.3 1 1026 327 98 GLY N N 107.41 0.3 1 1027 328 99 GLY H H 8.23 0.02 1 1028 328 99 GLY HA2 H 4.21 0.02 2 1029 328 99 GLY HA3 H 3.64 0.02 2 1030 328 99 GLY C C 172.37 0.3 1 1031 328 99 GLY CA C 42.40 0.3 1 1032 328 99 GLY N N 106.61 0.3 1 1033 329 100 LEU H H 7.63 0.02 1 1034 329 100 LEU HA H 4.14 0.02 1 1035 329 100 LEU HB2 H 1.65 0.02 2 1036 329 100 LEU HB3 H 1.05 0.02 2 1037 329 100 LEU HD1 H 0.03 0.02 1 1038 329 100 LEU HD2 H -0.38 0.02 1 1039 329 100 LEU HG H 1.08 0.02 1 1040 329 100 LEU C C 175.38 0.3 1 1041 329 100 LEU CA C 51.30 0.3 1 1042 329 100 LEU CB C 40.31 0.3 1 1043 329 100 LEU CD1 C 21.46 0.3 1 1044 329 100 LEU CD2 C 17.78 0.3 1 1045 329 100 LEU CG C 24.08 0.3 1 1046 329 100 LEU N N 119.24 0.3 1 1047 330 101 VAL H H 7.41 0.02 1 1048 330 101 VAL HA H 3.79 0.02 1 1049 330 101 VAL HB H 2.03 0.02 1 1050 330 101 VAL HG1 H 0.74 0.02 1 1051 330 101 VAL CA C 60.94 0.3 1 1052 330 101 VAL CB C 29.28 0.3 1 1053 330 101 VAL CG1 C 18.09 0.3 1 1054 330 101 VAL N N 114.84 0.3 1 1055 331 102 THR H H 6.94 0.02 1 1056 331 102 THR HA H 4.21 0.02 1 1057 331 102 THR HB H 3.89 0.02 1 1058 331 102 THR HG2 H 1.02 0.02 1 1059 331 102 THR C C 168.21 0.3 1 1060 331 102 THR CA C 56.88 0.3 1 1061 331 102 THR CB C 67.30 0.3 1 1062 331 102 THR CG2 C 18.30 0.3 1 1063 331 102 THR N N 112.88 0.3 1 1064 332 103 ARG H H 7.40 0.02 1 1065 332 103 ARG HA H 3.97 0.02 1 1066 332 103 ARG HG2 H 1.23 0.02 2 1067 332 103 ARG HG3 H 1.07 0.02 2 1068 332 103 ARG C C 172.79 0.3 1 1069 332 103 ARG CA C 53.46 0.3 1 1070 332 103 ARG CB C 28.78 0.3 1 1071 332 103 ARG CD C 41.15 0.3 1 1072 332 103 ARG CG C 24.86 0.3 1 1073 332 103 ARG N N 120.12 0.3 1 1074 333 104 LEU H H 7.34 0.02 1 1075 333 104 LEU HA H 3.61 0.02 1 1076 333 104 LEU HB2 H 0.53 0.02 2 1077 333 104 LEU HB3 H -1.20 0.02 2 1078 333 104 LEU HD1 H -0.01 0.02 1 1079 333 104 LEU HD2 H -0.09 0.02 1 1080 333 104 LEU HG H 0.94 0.02 1 1081 333 104 LEU C C 172.26 0.3 1 1082 333 104 LEU CA C 50.83 0.3 1 1083 333 104 LEU CB C 34.16 0.3 1 1084 333 104 LEU CD1 C 18.33 0.3 1 1085 333 104 LEU CD2 C 23.41 0.3 1 1086 333 104 LEU CG C 22.39 0.3 1 1087 333 104 LEU N N 119.70 0.3 1 1088 334 105 ARG H H 8.19 0.02 1 1089 334 105 ARG HA H 4.11 0.02 1 1090 334 105 ARG C C 174.15 0.3 1 1091 334 105 ARG CA C 55.21 0.3 1 1092 334 105 ARG CB C 31.20 0.3 1 1093 334 105 ARG CD C 40.56 0.3 1 1094 334 105 ARG CG C 24.96 0.3 1 1095 334 105 ARG N N 122.27 0.3 1 1096 335 106 TYR H H 7.60 0.02 1 1097 335 106 TYR HA H 5.16 0.02 1 1098 335 106 TYR HB2 H 2.91 0.02 2 1099 335 106 TYR HB3 H 2.46 0.02 2 1100 335 106 TYR HD1 H 6.92 0.02 1 1101 335 106 TYR HE1 H 6.78 0.02 1 1102 335 106 TYR CA C 51.85 0.3 1 1103 335 106 TYR CB C 37.71 0.3 1 1104 335 106 TYR N N 117.95 0.3 1 1105 336 107 PRO HA H 3.49 0.02 1 1106 336 107 PRO HB2 H 1.66 0.02 2 1107 336 107 PRO HB3 H 1.55 0.02 2 1108 336 107 PRO HD2 H 3.69 0.02 2 1109 336 107 PRO HD3 H 3.77 0.02 2 1110 336 107 PRO HG2 H 1.95 0.02 2 1111 336 107 PRO HG3 H 2.14 0.02 2 1112 336 107 PRO C C 173.81 0.3 1 1113 336 107 PRO CA C 59.54 0.3 1 1114 336 107 PRO CB C 30.10 0.3 1 1115 336 107 PRO CD C 48.22 0.3 1 1116 336 107 PRO CG C 24.66 0.3 1 1117 337 108 VAL H H 8.16 0.02 1 1118 337 108 VAL HA H 3.94 0.02 1 1119 337 108 VAL HB H 1.52 0.02 1 1120 337 108 VAL HG1 H 0.90 0.02 1 1121 337 108 VAL HG2 H 0.56 0.02 1 1122 337 108 VAL C C 171.05 0.3 1 1123 337 108 VAL CA C 59.38 0.3 1 1124 337 108 VAL CB C 30.66 0.3 1 1125 337 108 VAL CG1 C 20.65 0.3 1 1126 337 108 VAL CG2 C 18.67 0.3 1 1127 337 108 VAL N N 124.78 0.3 1 1128 338 109 CYS H H 8.20 0.02 1 1129 338 109 CYS HA H 4.63 0.02 1 1130 338 109 CYS HB2 H 2.82 0.02 2 1131 338 109 CYS HB3 H 2.71 0.02 2 1132 338 109 CYS C C 172.43 0.3 1 1133 338 109 CYS CA C 54.83 0.3 1 1134 338 109 CYS CB C 26.09 0.3 1 1135 338 109 CYS N N 124.32 0.3 1 1136 339 110 GLY H H 8.48 0.02 1 1137 339 110 GLY HA2 H 3.91 0.02 2 1138 339 110 GLY HA3 H 3.51 0.02 2 1139 339 110 GLY C C 170.54 0.3 1 1140 339 110 GLY CA C 42.95 0.3 1 1141 339 110 GLY N N 112.34 0.3 1 1142 340 111 SER H H 7.97 0.02 1 1143 340 111 SER HA H 4.64 0.02 1 1144 340 111 SER HB2 H 3.70 0.02 2 1145 340 111 SER HB3 H 3.65 0.02 2 1146 340 111 SER CA C 53.41 0.3 1 1147 340 111 SER CB C 60.91 0.3 1 1148 340 111 SER N N 116.28 0.3 1 1149 341 112 PRO HA H 4.38 0.02 1 1150 341 112 PRO HB2 H 2.22 0.02 2 1151 341 112 PRO HB3 H 1.86 0.02 2 1152 341 112 PRO HD2 H 3.77 0.02 2 1153 341 112 PRO HD3 H 3.70 0.02 2 1154 341 112 PRO C C 174.70 0.3 1 1155 341 112 PRO CA C 61.13 0.3 1 1156 341 112 PRO CB C 29.47 0.3 1 1157 341 112 PRO CD C 48.16 0.3 1 1158 341 112 PRO CG C 24.74 0.3 1 1159 342 113 GLY H H 8.35 0.02 1 1160 342 113 GLY HA2 H 3.79 0.02 2 1161 342 113 GLY HA3 H 3.76 0.02 2 1162 342 113 GLY C C 171.22 0.3 1 1163 342 113 GLY CA C 42.62 0.3 1 1164 342 113 GLY N N 108.87 0.3 1 1165 343 114 ILE H H 7.72 0.02 1 1166 343 114 ILE HA H 3.99 0.02 1 1167 343 114 ILE HB H 1.64 0.02 1 1168 343 114 ILE HD1 H 0.66 0.02 1 1169 343 114 ILE HG12 H 1.16 0.02 2 1170 343 114 ILE HG13 H 0.96 0.02 2 1171 343 114 ILE HG2 H 0.66 0.02 1 1172 343 114 ILE C C 173.13 0.3 1 1173 343 114 ILE CA C 58.41 0.3 1 1174 343 114 ILE CB C 36.12 0.3 1 1175 343 114 ILE CD1 C 10.28 0.3 1 1176 343 114 ILE CG1 C 24.29 0.3 1 1177 343 114 ILE CG2 C 14.64 0.3 1 1178 343 114 ILE N N 119.25 0.3 1 1179 344 115 HIS H H 8.30 0.02 1 1180 344 115 HIS HA H 4.47 0.02 1 1181 344 115 HIS HB2 H 2.97 0.02 2 1182 344 115 HIS HB3 H 2.91 0.02 2 1183 344 115 HIS HD2 H 6.86 0.02 1 1184 344 115 HIS HE1 H 7.61 0.02 1 1185 344 115 HIS C C 172.09 0.3 1 1186 344 115 HIS CA C 53.56 0.3 1 1187 344 115 HIS CB C 28.05 0.3 1 1188 344 115 HIS CD2 C 116.76 0.3 1 1189 344 115 HIS CE1 C 135.15 0.3 1 1190 344 115 HIS N N 123.76 0.3 1 1191 345 116 ARG H H 8.08 0.02 1 1192 345 116 ARG HA H 4.22 0.02 1 1193 345 116 ARG HB2 H 1.70 0.02 2 1194 345 116 ARG HB3 H 1.54 0.02 2 1195 345 116 ARG CA C 53.35 0.3 1 1196 345 116 ARG CB C 28.65 0.3 1 1197 345 116 ARG CD C 40.64 0.3 1 1198 345 116 ARG CG C 24.46 0.3 1 1199 345 116 ARG N N 123.77 0.3 1 1200 346 117 ASP H H 7.90 0.02 1 1201 346 117 ASP HA H 4.22 0.02 1 1202 346 117 ASP HB2 H 2.55 0.02 2 1203 346 117 ASP HB3 H 2.39 0.02 2 1204 346 117 ASP CA C 52.92 0.3 1 1205 346 117 ASP CB C 39.62 0.3 1 1206 346 117 ASP N N 126.98 0.3 1 stop_ save_ save_SH3_35%_bound_cs _Saveframe_category assigned_chemical_shifts _Details ; SH2 domain at 35% bound 3.4mM 14N 12C 1.5mM 15N 13C ; loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' (HB)CB(CGCDCE)HE (HB)CB(CGCD)HD stop_ loop_ _Sample_label $SH3_35%_bound stop_ _Sample_conditions_label $isotropic_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Itk_SH3_domain _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 169 1 GLY H H 8.57 0.02 1 2 169 1 GLY CA C 40.91 0.3 1 3 169 1 GLY N N 107.98 0.3 1 4 170 2 SER HA H 4.48 0.02 1 5 170 2 SER CA C 53.34 0.3 1 6 170 2 SER CB C 61.22 0.3 1 7 171 3 PRO HA H 4.28 0.02 1 8 171 3 PRO HB2 H 2.16 0.02 2 9 171 3 PRO HB3 H 1.76 0.02 2 10 171 3 PRO HG2 H 1.89 0.02 2 11 171 3 PRO HG3 H 1.85 0.02 2 12 171 3 PRO C C 174.29 0.3 1 13 171 3 PRO CA C 61.25 0.3 1 14 171 3 PRO CB C 29.41 0.3 1 15 171 3 PRO CD C 48.13 0.3 1 16 171 3 PRO CG C 24.81 0.3 1 17 172 4 GLU H H 8.32 0.02 1 18 172 4 GLU HA H 4.08 0.02 1 19 172 4 GLU HB2 H 1.76 0.02 2 20 172 4 GLU HB3 H 1.92 0.02 2 21 172 4 GLU HG2 H 2.18 0.02 2 22 172 4 GLU HG3 H 2.12 0.02 2 23 172 4 GLU C C 173.56 0.3 1 24 172 4 GLU CA C 54.43 0.3 1 25 172 4 GLU CB C 27.26 0.3 1 26 172 4 GLU CG C 33.70 0.3 1 27 172 4 GLU N N 119.35 0.3 1 28 173 5 GLU H H 8.03 0.02 1 29 173 5 GLU HA H 4.25 0.02 1 30 173 5 GLU HG2 H 2.10 0.02 2 31 173 5 GLU HG3 H 2.07 0.02 2 32 173 5 GLU C C 173.22 0.3 1 33 173 5 GLU CA C 54.39 0.3 1 34 173 5 GLU CB C 28.11 0.3 1 35 173 5 GLU CG C 33.73 0.3 1 36 173 5 GLU N N 120.55 0.3 1 37 174 6 THR H H 8.55 0.02 1 38 174 6 THR HA H 4.27 0.02 1 39 174 6 THR HB H 4.01 0.02 1 40 174 6 THR HG2 H 1.05 0.02 1 41 174 6 THR C C 170.17 0.3 1 42 174 6 THR CA C 59.95 0.3 1 43 174 6 THR CB C 67.50 0.3 1 44 174 6 THR CG2 C 19.17 0.3 1 45 174 6 THR N N 119.00 0.3 1 46 175 7 LEU H H 8.43 0.02 1 47 175 7 LEU HA H 5.06 0.02 1 48 175 7 LEU HB2 H 1.59 0.02 2 49 175 7 LEU HB3 H 1.08 0.02 2 50 175 7 LEU HD1 H 0.64 0.02 1 51 175 7 LEU HD2 H 0.34 0.02 1 52 175 7 LEU HG H 1.42 0.02 1 53 175 7 LEU C C 174.37 0.3 1 54 175 7 LEU CA C 51.34 0.3 1 55 175 7 LEU CB C 41.99 0.3 1 56 175 7 LEU CD1 C 22.94 0.3 1 57 175 7 LEU CD2 C 21.55 0.3 1 58 175 7 LEU CG C 25.09 0.3 1 59 175 7 LEU N N 127.13 0.3 1 60 176 8 VAL H H 9.20 0.02 1 61 176 8 VAL HA H 5.11 0.02 1 62 176 8 VAL HB H 2.02 0.02 1 63 176 8 VAL HG1 H 0.84 0.02 1 64 176 8 VAL HG2 H 0.84 0.02 1 65 176 8 VAL C C 170.92 0.3 1 66 176 8 VAL CA C 55.44 0.3 1 67 176 8 VAL CB C 33.01 0.3 1 68 176 8 VAL CG1 C 18.09 0.3 1 69 176 8 VAL CG2 C 20.76 0.3 1 70 176 8 VAL N N 114.51 0.3 1 71 177 9 ILE H H 9.26 0.02 1 72 177 9 ILE HA H 5.00 0.02 1 73 177 9 ILE HB H 1.47 0.02 1 74 177 9 ILE HD1 H 0.70 0.02 1 75 177 9 ILE HG12 H 1.31 0.02 2 76 177 9 ILE HG13 H 0.94 0.02 2 77 177 9 ILE HG2 H 0.72 0.02 1 78 177 9 ILE C C 173.31 0.3 1 79 177 9 ILE CA C 56.04 0.3 1 80 177 9 ILE CB C 38.73 0.3 1 81 177 9 ILE CD1 C 11.18 0.3 1 82 177 9 ILE CG1 C 25.59 0.3 1 83 177 9 ILE CG2 C 15.03 0.3 1 84 177 9 ILE N N 120.63 0.3 1 85 178 10 ALA H H 8.14 0.02 1 86 178 10 ALA HA H 5.02 0.02 1 87 178 10 ALA HB H 1.58 0.02 1 88 178 10 ALA C C 176.10 0.3 1 89 178 10 ALA CA C 48.68 0.3 1 90 178 10 ALA CB C 17.41 0.3 1 91 178 10 ALA N N 125.35 0.3 1 92 179 11 LEU H H 9.27 0.02 1 93 179 11 LEU HA H 3.82 0.02 1 94 179 11 LEU HB2 H 0.86 0.02 2 95 179 11 LEU HB3 H 0.49 0.02 2 96 179 11 LEU HD1 H 0.58 0.02 1 97 179 11 LEU HD2 H 0.53 0.02 1 98 179 11 LEU HG H 1.17 0.02 1 99 179 11 LEU C C 172.83 0.3 1 100 179 11 LEU CA C 52.95 0.3 1 101 179 11 LEU CB C 41.34 0.3 1 102 179 11 LEU CD1 C 22.71 0.3 1 103 179 11 LEU CD2 C 19.89 0.3 1 104 179 11 LEU CG C 24.03 0.3 1 105 179 11 LEU N N 125.92 0.3 1 106 180 12 TYR H H 6.95 0.02 1 107 180 12 TYR HA H 4.59 0.02 1 108 180 12 TYR HB2 H 3.02 0.02 2 109 180 12 TYR HB3 H 2.26 0.02 2 110 180 12 TYR C C 170.94 0.3 1 111 180 12 TYR CA C 50.96 0.3 1 112 180 12 TYR CB C 39.78 0.3 1 113 180 12 TYR N N 111.35 0.3 1 114 181 13 ASP H H 8.15 0.02 1 115 181 13 ASP HA H 4.51 0.02 1 116 181 13 ASP HB2 H 2.57 0.02 2 117 181 13 ASP HB3 H 2.48 0.02 2 118 181 13 ASP C C 173.29 0.3 1 119 181 13 ASP CA C 51.89 0.3 1 120 181 13 ASP CB C 39.09 0.3 1 121 181 13 ASP N N 117.63 0.3 1 122 182 14 TYR H H 8.65 0.02 1 123 182 14 TYR HA H 4.82 0.02 1 124 182 14 TYR C C 171.14 0.3 1 125 182 14 TYR CA C 54.94 0.3 1 126 182 14 TYR CB C 38.98 0.3 1 127 182 14 TYR N N 121.64 0.3 1 128 183 15 GLN H H 7.88 0.02 1 129 183 15 GLN HA H 4.36 0.02 1 130 183 15 GLN HB2 H 1.75 0.02 2 131 183 15 GLN HB3 H 1.67 0.02 2 132 183 15 GLN HE21 H 7.44 0.02 1 133 183 15 GLN HE22 H 6.67 0.02 1 134 183 15 GLN C C 171.20 0.3 1 135 183 15 GLN CA C 51.63 0.3 1 136 183 15 GLN CB C 26.83 0.3 1 137 183 15 GLN CG C 30.87 0.3 1 138 183 15 GLN N N 126.05 0.3 1 139 183 15 GLN NE2 N 111.92 0.3 1 140 184 16 THR H H 7.77 0.02 1 141 184 16 THR HA H 4.22 0.02 1 142 184 16 THR HB H 3.84 0.02 1 143 184 16 THR HG2 H 0.85 0.02 1 144 184 16 THR C C 169.07 0.3 1 145 184 16 THR CA C 56.94 0.3 1 146 184 16 THR CB C 66.05 0.3 1 147 184 16 THR CG2 C 16.99 0.3 1 148 184 16 THR N N 115.12 0.3 1 149 185 17 ASN H H 8.59 0.02 1 150 185 17 ASN HA H 4.80 0.02 1 151 185 17 ASN HB2 H 2.75 0.02 2 152 185 17 ASN HB3 H 2.52 0.02 2 153 185 17 ASN HD21 H 7.42 0.02 1 154 185 17 ASN HD22 H 6.73 0.02 1 155 185 17 ASN C C 172.01 0.3 1 156 185 17 ASN CA C 49.56 0.3 1 157 185 17 ASN CB C 37.30 0.3 1 158 185 17 ASN N N 122.67 0.3 1 159 185 17 ASN ND2 N 112.99 0.3 1 160 186 18 ASP H H 8.37 0.02 1 161 186 18 ASP HA H 4.72 0.02 1 162 186 18 ASP HB2 H 2.40 0.02 2 163 186 18 ASP HB3 H 2.29 0.02 2 164 186 18 ASP CA C 49.41 0.3 1 165 186 18 ASP CB C 40.44 0.3 1 166 186 18 ASP N N 125.63 0.3 1 167 187 19 PRO HA H 4.41 0.02 1 168 187 19 PRO HB2 H 2.30 0.02 2 169 187 19 PRO HB3 H 1.94 0.02 2 170 187 19 PRO HD2 H 3.86 0.02 2 171 187 19 PRO HD3 H 3.68 0.02 2 172 187 19 PRO C C 174.97 0.3 1 173 187 19 PRO CA C 61.85 0.3 1 174 187 19 PRO CB C 29.77 0.3 1 175 187 19 PRO CD C 48.71 0.3 1 176 187 19 PRO CG C 24.55 0.3 1 177 188 20 GLN H H 8.82 0.02 1 178 188 20 GLN HA H 4.46 0.02 1 179 188 20 GLN HB2 H 2.21 0.02 2 180 188 20 GLN HB3 H 1.99 0.02 2 181 188 20 GLN HE21 H 7.59 0.02 1 182 188 20 GLN HE22 H 6.71 0.02 1 183 188 20 GLN C C 174.07 0.3 1 184 188 20 GLN CA C 53.44 0.3 1 185 188 20 GLN CB C 27.07 0.3 1 186 188 20 GLN CG C 32.19 0.3 1 187 188 20 GLN N N 115.81 0.3 1 188 188 20 GLN NE2 N 112.43 0.3 1 189 189 21 GLU H H 7.87 0.02 1 190 189 21 GLU HA H 5.27 0.02 1 191 189 21 GLU HB2 H 2.31 0.02 2 192 189 21 GLU HB3 H 2.15 0.02 2 193 189 21 GLU C C 171.58 0.3 1 194 189 21 GLU CA C 52.39 0.3 1 195 189 21 GLU CB C 31.37 0.3 1 196 189 21 GLU CG C 34.33 0.3 1 197 189 21 GLU N N 120.38 0.3 1 198 190 22 LEU H H 8.07 0.02 1 199 190 22 LEU HA H 4.36 0.02 1 200 190 22 LEU HB2 H 1.29 0.02 2 201 190 22 LEU HB3 H 0.48 0.02 2 202 190 22 LEU HD1 H 0.70 0.02 1 203 190 22 LEU HD2 H 0.66 0.02 1 204 190 22 LEU HG H 1.70 0.02 1 205 190 22 LEU C C 170.93 0.3 1 206 190 22 LEU CA C 50.44 0.3 1 207 190 22 LEU CB C 42.94 0.3 1 208 190 22 LEU CD1 C 22.08 0.3 1 209 190 22 LEU CD2 C 24.41 0.3 1 210 190 22 LEU CG C 23.31 0.3 1 211 190 22 LEU N N 123.04 0.3 1 212 191 23 ALA H H 7.77 0.02 1 213 191 23 ALA HA H 4.30 0.02 1 214 191 23 ALA HB H 1.34 0.02 1 215 191 23 ALA C C 174.83 0.3 1 216 191 23 ALA CA C 49.65 0.3 1 217 191 23 ALA CB C 16.32 0.3 1 218 191 23 ALA N N 124.77 0.3 1 219 192 24 LEU H H 8.53 0.02 1 220 192 24 LEU HA H 4.94 0.02 1 221 192 24 LEU HB2 H 1.89 0.02 2 222 192 24 LEU HB3 H 1.13 0.02 2 223 192 24 LEU HD1 H 0.57 0.02 1 224 192 24 LEU HD2 H -0.10 0.02 1 225 192 24 LEU HG H 1.71 0.02 1 226 192 24 LEU C C 175.11 0.3 1 227 192 24 LEU CA C 50.02 0.3 1 228 192 24 LEU CB C 42.37 0.3 1 229 192 24 LEU CD1 C 23.42 0.3 1 230 192 24 LEU CD2 C 18.44 0.3 1 231 192 24 LEU CG C 23.90 0.3 1 232 192 24 LEU N N 117.04 0.3 1 233 193 25 ARG H H 8.26 0.02 1 234 193 25 ARG HA H 4.84 0.02 1 235 193 25 ARG HB2 H 1.70 0.02 2 236 193 25 ARG HB3 H 1.57 0.02 2 237 193 25 ARG HG2 H 1.51 0.02 2 238 193 25 ARG HG3 H 1.57 0.02 2 239 193 25 ARG C C 171.57 0.3 1 240 193 25 ARG CA C 51.00 0.3 1 241 193 25 ARG CB C 29.93 0.3 1 242 193 25 ARG CD C 40.57 0.3 1 243 193 25 ARG CG C 24.67 0.3 1 244 193 25 ARG N N 123.50 0.3 1 245 193 25 ARG NH1 N 85.21 0.3 1 246 194 26 CYS H H 8.89 0.02 1 247 194 26 CYS HA H 3.24 0.02 1 248 194 26 CYS C C 172.11 0.3 1 249 194 26 CYS CA C 58.74 0.3 1 250 194 26 CYS CB C 24.00 0.3 1 251 194 26 CYS N N 123.10 0.3 1 252 195 27 ASP H H 8.86 0.02 1 253 195 27 ASP HA H 4.15 0.02 1 254 195 27 ASP HB2 H 3.14 0.02 2 255 195 27 ASP HB3 H 2.71 0.02 2 256 195 27 ASP C C 172.53 0.3 1 257 195 27 ASP CA C 55.06 0.3 1 258 195 27 ASP CB C 37.07 0.3 1 259 195 27 ASP N N 120.74 0.3 1 260 196 28 GLU H H 8.28 0.02 1 261 196 28 GLU HA H 4.18 0.02 1 262 196 28 GLU C C 170.91 0.3 1 263 196 28 GLU CA C 54.05 0.3 1 264 196 28 GLU CB C 27.26 0.3 1 265 196 28 GLU CG C 34.44 0.3 1 266 196 28 GLU N N 122.61 0.3 1 267 197 29 GLU H H 7.75 0.02 1 268 197 29 GLU HA H 5.05 0.02 1 269 197 29 GLU HG2 H 2.07 0.02 2 270 197 29 GLU HG3 H 1.86 0.02 2 271 197 29 GLU C C 172.34 0.3 1 272 197 29 GLU CA C 51.65 0.3 1 273 197 29 GLU CB C 29.81 0.3 1 274 197 29 GLU CG C 33.92 0.3 1 275 197 29 GLU N N 119.28 0.3 1 276 198 30 TYR H H 9.11 0.02 1 277 198 30 TYR HA H 4.41 0.02 1 278 198 30 TYR HB2 H 2.68 0.02 2 279 198 30 TYR HB3 H 2.27 0.02 2 280 198 30 TYR C C 171.55 0.3 1 281 198 30 TYR CA C 53.79 0.3 1 282 198 30 TYR CB C 39.45 0.3 1 283 198 30 TYR N N 119.17 0.3 1 284 199 31 TYR H H 9.19 0.02 1 285 199 31 TYR HA H 4.78 0.02 1 286 199 31 TYR HB2 H 2.89 0.02 2 287 199 31 TYR HB3 H 2.70 0.02 2 288 199 31 TYR C C 173.57 0.3 1 289 199 31 TYR CA C 54.93 0.3 1 290 199 31 TYR CB C 36.36 0.3 1 291 199 31 TYR N N 119.57 0.3 1 292 200 32 LEU H H 8.78 0.02 1 293 200 32 LEU HA H 4.31 0.02 1 294 200 32 LEU HB2 H 1.74 0.02 2 295 200 32 LEU HB3 H 1.01 0.02 2 296 200 32 LEU HD1 H 0.19 0.02 1 297 200 32 LEU HD2 H 0.40 0.02 1 298 200 32 LEU HG H 0.99 0.02 1 299 200 32 LEU C C 172.64 0.3 1 300 200 32 LEU CA C 52.20 0.3 1 301 200 32 LEU CB C 40.01 0.3 1 302 200 32 LEU CD1 C 22.40 0.3 1 303 200 32 LEU CD2 C 21.36 0.3 1 304 200 32 LEU CG C 24.31 0.3 1 305 200 32 LEU N N 124.64 0.3 1 306 201 33 LEU H H 8.79 0.02 1 307 201 33 LEU HA H 4.37 0.02 1 308 201 33 LEU HB2 H 1.33 0.02 2 309 201 33 LEU HB3 H 1.16 0.02 2 310 201 33 LEU HD1 H 0.63 0.02 1 311 201 33 LEU HD2 H 0.59 0.02 1 312 201 33 LEU HG H 1.41 0.02 1 313 201 33 LEU C C 174.91 0.3 1 314 201 33 LEU CA C 52.88 0.3 1 315 201 33 LEU CB C 39.66 0.3 1 316 201 33 LEU CD1 C 23.37 0.3 1 317 201 33 LEU CD2 C 19.28 0.3 1 318 201 33 LEU CG C 24.47 0.3 1 319 201 33 LEU N N 127.53 0.3 1 320 202 34 ASP H H 7.42 0.02 1 321 202 34 ASP HA H 4.64 0.02 1 322 202 34 ASP C C 172.52 0.3 1 323 202 34 ASP CA C 52.11 0.3 1 324 202 34 ASP CB C 40.81 0.3 1 325 202 34 ASP N N 114.90 0.3 1 326 203 35 SER H H 8.96 0.02 1 327 203 35 SER HA H 4.25 0.02 1 328 203 35 SER HB2 H 3.19 0.02 2 329 203 35 SER HB3 H 2.16 0.02 2 330 203 35 SER C C 171.52 0.3 1 331 203 35 SER CA C 54.28 0.3 1 332 203 35 SER CB C 59.68 0.3 1 333 203 35 SER N N 123.77 0.3 1 334 204 36 SER H H 8.51 0.02 1 335 204 36 SER HA H 3.98 0.02 1 336 204 36 SER HB2 H 3.88 0.02 2 337 204 36 SER HB3 H 3.85 0.02 2 338 204 36 SER C C 172.96 0.3 1 339 204 36 SER CA C 59.31 0.3 1 340 204 36 SER CB C 60.67 0.3 1 341 204 36 SER N N 118.69 0.3 1 342 205 37 GLU H H 8.77 0.02 1 343 205 37 GLU HA H 4.56 0.02 1 344 205 37 GLU HG2 H 2.38 0.02 2 345 205 37 GLU HG3 H 2.27 0.02 2 346 205 37 GLU C C 173.99 0.3 1 347 205 37 GLU CA C 52.94 0.3 1 348 205 37 GLU CB C 27.15 0.3 1 349 205 37 GLU CG C 34.02 0.3 1 350 205 37 GLU N N 123.11 0.3 1 351 206 38 ILE H H 8.13 0.02 1 352 206 38 ILE HA H 3.77 0.02 1 353 206 38 ILE HB H 1.49 0.02 1 354 206 38 ILE HD1 H 0.72 0.02 1 355 206 38 ILE HG12 H 1.31 0.02 2 356 206 38 ILE HG13 H 1.01 0.02 2 357 206 38 ILE HG2 H 0.27 0.02 1 358 206 38 ILE C C 176.12 0.3 1 359 206 38 ILE CA C 62.00 0.3 1 360 206 38 ILE CB C 35.53 0.3 1 361 206 38 ILE CD1 C 10.00 0.3 1 362 206 38 ILE CG1 C 25.10 0.3 1 363 206 38 ILE CG2 C 13.84 0.3 1 364 206 38 ILE N N 117.03 0.3 1 365 207 39 HIS H H 8.46 0.02 1 366 207 39 HIS HA H 4.19 0.02 1 367 207 39 HIS HB2 H 2.96 0.02 2 368 207 39 HIS HB3 H 2.71 0.02 2 369 207 39 HIS HD1 H 6.62 0.02 1 370 207 39 HIS HD2 H 6.77 0.02 1 371 207 39 HIS HE1 H 7.56 0.02 1 372 207 39 HIS C C 173.02 0.3 1 373 207 39 HIS CA C 55.49 0.3 1 374 207 39 HIS CB C 29.18 0.3 1 375 207 39 HIS CD2 C 117.45 0.3 1 376 207 39 HIS CE1 C 135.91 0.3 1 377 207 39 HIS N N 116.55 0.3 1 378 208 40 TRP H H 7.11 0.02 1 379 208 40 TRP HA H 4.83 0.02 1 380 208 40 TRP HB2 H 2.86 0.02 2 381 208 40 TRP HB3 H 2.68 0.02 2 382 208 40 TRP HD1 H 7.00 0.02 1 383 208 40 TRP HE1 H 10.06 0.02 1 384 208 40 TRP HE3 H 6.91 0.02 1 385 208 40 TRP HH2 H 7.09 0.02 1 386 208 40 TRP HZ2 H 7.22 0.02 1 387 208 40 TRP HZ3 H 6.48 0.02 1 388 208 40 TRP C C 171.26 0.3 1 389 208 40 TRP CA C 53.52 0.3 1 390 208 40 TRP CB C 29.81 0.3 1 391 208 40 TRP CD1 C 124.56 0.3 1 392 208 40 TRP CE3 C 116.16 0.3 1 393 208 40 TRP CH2 C 122.60 0.3 1 394 208 40 TRP CZ2 C 111.85 0.3 1 395 208 40 TRP CZ3 C 118.22 0.3 1 396 208 40 TRP N N 119.72 0.3 1 397 208 40 TRP NE1 N 129.51 0.3 1 398 209 41 TRP H H 9.23 0.02 1 399 209 41 TRP HA H 5.39 0.02 1 400 209 41 TRP HB2 H 2.83 0.02 2 401 209 41 TRP HB3 H 2.67 0.02 2 402 209 41 TRP HD1 H 7.18 0.02 1 403 209 41 TRP HE1 H 9.62 0.02 1 404 209 41 TRP HE3 H 7.08 0.02 1 405 209 41 TRP HH2 H 6.99 0.02 1 406 209 41 TRP HZ2 H 7.42 0.02 1 407 209 41 TRP HZ3 H 6.59 0.02 1 408 209 41 TRP C C 172.08 0.3 1 409 209 41 TRP CA C 50.44 0.3 1 410 209 41 TRP CB C 29.62 0.3 1 411 209 41 TRP CD1 C 121.21 0.3 1 412 209 41 TRP CE3 C 122.02 0.3 1 413 209 41 TRP CH2 C 117.70 0.3 1 414 209 41 TRP CZ2 C 111.84 0.3 1 415 209 41 TRP CZ3 C 118.46 0.3 1 416 209 41 TRP N N 124.04 0.3 1 417 209 41 TRP NE1 N 128.46 0.3 1 418 210 42 ARG H H 8.81 0.02 1 419 210 42 ARG HA H 4.42 0.02 1 420 210 42 ARG HB2 H 1.61 0.02 2 421 210 42 ARG HB3 H 1.22 0.02 2 422 210 42 ARG HG2 H 1.02 0.02 2 423 210 42 ARG HG3 H 0.72 0.02 2 424 210 42 ARG C C 172.58 0.3 1 425 210 42 ARG CA C 52.81 0.3 1 426 210 42 ARG CB C 29.32 0.3 1 427 210 42 ARG CD C 40.30 0.3 1 428 210 42 ARG CG C 25.78 0.3 1 429 210 42 ARG N N 123.41 0.3 1 430 210 42 ARG NH1 N 83.17 0.3 1 431 211 43 VAL H H 8.89 0.02 1 432 211 43 VAL HA H 5.36 0.02 1 433 211 43 VAL HB H 2.02 0.02 1 434 211 43 VAL HG1 H 0.75 0.02 1 435 211 43 VAL HG2 H 0.56 0.02 1 436 211 43 VAL C C 170.48 0.3 1 437 211 43 VAL CA C 56.19 0.3 1 438 211 43 VAL CB C 34.09 0.3 1 439 211 43 VAL CG1 C 20.26 0.3 1 440 211 43 VAL CG2 C 16.33 0.3 1 441 211 43 VAL N N 121.44 0.3 1 442 212 44 GLN H H 8.91 0.02 1 443 212 44 GLN HA H 5.61 0.02 1 444 212 44 GLN HB2 H 2.11 0.02 2 445 212 44 GLN HB3 H 1.89 0.02 2 446 212 44 GLN HE21 H 7.58 0.02 1 447 212 44 GLN HE22 H 6.60 0.02 1 448 212 44 GLN HG2 H 2.75 0.02 2 449 212 44 GLN HG3 H 2.08 0.02 2 450 212 44 GLN C C 172.98 0.3 1 451 212 44 GLN CA C 50.81 0.3 1 452 212 44 GLN CB C 32.44 0.3 1 453 212 44 GLN CG C 31.65 0.3 1 454 212 44 GLN N N 119.20 0.3 1 455 212 44 GLN NE2 N 111.65 0.3 1 456 213 45 ASP H H 9.17 0.02 1 457 213 45 ASP HA H 4.97 0.02 1 458 213 45 ASP HB2 H 3.55 0.02 2 459 213 45 ASP HB3 H 2.88 0.02 2 460 213 45 ASP C C 175.57 0.3 1 461 213 45 ASP CA C 49.92 0.3 1 462 213 45 ASP CB C 40.39 0.3 1 463 213 45 ASP N N 125.56 0.3 1 464 214 46 LYS H H 8.86 0.02 1 465 214 46 LYS HA H 4.10 0.02 1 466 214 46 LYS HB2 H 1.89 0.02 2 467 214 46 LYS HB3 H 1.72 0.02 2 468 214 46 LYS C C 174.13 0.3 1 469 214 46 LYS CA C 55.74 0.3 1 470 214 46 LYS CB C 28.87 0.3 1 471 214 46 LYS CD C 26.45 0.3 1 472 214 46 LYS CE C 39.26 0.3 1 473 214 46 LYS CG C 22.39 0.3 1 474 214 46 LYS N N 117.32 0.3 1 475 215 47 ASN H H 8.24 0.02 1 476 215 47 ASN HA H 4.79 0.02 1 477 215 47 ASN HB2 H 2.77 0.02 2 478 215 47 ASN HB3 H 2.61 0.02 2 479 215 47 ASN HD21 H 7.73 0.02 1 480 215 47 ASN HD22 H 6.90 0.02 1 481 215 47 ASN C C 172.46 0.3 1 482 215 47 ASN CA C 50.43 0.3 1 483 215 47 ASN CB C 37.10 0.3 1 484 215 47 ASN N N 117.03 0.3 1 485 215 47 ASN ND2 N 114.42 0.3 1 486 216 48 GLY H H 7.96 0.02 1 487 216 48 GLY HA2 H 4.10 0.02 2 488 216 48 GLY HA3 H 3.41 0.02 2 489 216 48 GLY C C 171.73 0.3 1 490 216 48 GLY CA C 42.80 0.3 1 491 216 48 GLY N N 107.55 0.3 1 492 217 49 HIS H H 8.50 0.02 1 493 217 49 HIS HA H 4.61 0.02 1 494 217 49 HIS HB2 H 3.21 0.02 2 495 217 49 HIS HB3 H 3.08 0.02 2 496 217 49 HIS HD1 H 7.69 0.02 1 497 217 49 HIS HD2 H 7.14 0.02 1 498 217 49 HIS HE1 H 8.06 0.02 1 499 217 49 HIS C C 171.24 0.3 1 500 217 49 HIS CA C 53.44 0.3 1 501 217 49 HIS CB C 26.73 0.3 1 502 217 49 HIS CD2 C 117.54 0.3 1 503 217 49 HIS CE1 C 134.25 0.3 1 504 217 49 HIS N N 123.11 0.3 1 505 218 50 GLU H H 8.60 0.02 1 506 218 50 GLU HA H 5.68 0.02 1 507 218 50 GLU HB2 H 1.83 0.02 2 508 218 50 GLU HB3 H 1.72 0.02 2 509 218 50 GLU C C 173.37 0.3 1 510 218 50 GLU CA C 51.36 0.3 1 511 218 50 GLU CB C 32.01 0.3 1 512 218 50 GLU CG C 33.54 0.3 1 513 218 50 GLU N N 120.37 0.3 1 514 219 51 GLY H H 8.49 0.02 1 515 219 51 GLY HA2 H 3.79 0.02 2 516 219 51 GLY HA3 H 3.65 0.02 2 517 219 51 GLY C C 168.05 0.3 1 518 219 51 GLY CA C 42.53 0.3 1 519 219 51 GLY N N 106.33 0.3 1 520 220 52 TYR H H 8.78 0.02 1 521 220 52 TYR HA H 5.22 0.02 1 522 220 52 TYR HB2 H 2.81 0.02 2 523 220 52 TYR HB3 H 2.47 0.02 2 524 220 52 TYR C C 172.70 0.3 1 525 220 52 TYR CA C 56.49 0.3 1 526 220 52 TYR CB C 38.49 0.3 1 527 220 52 TYR N N 118.11 0.3 1 528 221 53 ALA H H 9.35 0.02 1 529 221 53 ALA HA H 4.75 0.02 1 530 221 53 ALA HB H 1.08 0.02 1 531 221 53 ALA CA C 47.01 0.3 1 532 221 53 ALA CB C 18.81 0.3 1 533 221 53 ALA N N 122.25 0.3 1 534 222 54 PRO HA H 3.46 0.02 1 535 222 54 PRO HB2 H 1.08 0.02 2 536 222 54 PRO HB3 H 1.01 0.02 2 537 222 54 PRO HD2 H 2.38 0.02 2 538 222 54 PRO HD3 H 2.04 0.02 2 539 222 54 PRO HG2 H 0.32 0.02 2 540 222 54 PRO HG3 H 0.27 0.02 2 541 222 54 PRO C C 175.42 0.3 1 542 222 54 PRO CA C 59.05 0.3 1 543 222 54 PRO CB C 28.11 0.3 1 544 222 54 PRO CD C 47.17 0.3 1 545 222 54 PRO CG C 24.42 0.3 1 546 223 55 SER H H 7.56 0.02 1 547 223 55 SER HA H 2.62 0.02 1 548 223 55 SER HB2 H 1.80 0.02 2 549 223 55 SER HB3 H 1.61 0.02 2 550 223 55 SER C C 173.93 0.3 1 551 223 55 SER CA C 57.60 0.3 1 552 223 55 SER CB C 57.45 0.3 1 553 223 55 SER N N 121.75 0.3 1 554 224 56 SER H H 8.02 0.02 1 555 224 56 SER HA H 3.97 0.02 1 556 224 56 SER HB2 H 3.75 0.02 2 557 224 56 SER HB3 H 3.89 0.02 2 558 224 56 SER C C 172.38 0.3 1 559 224 56 SER CA C 57.35 0.3 1 560 224 56 SER CB C 60.19 0.3 1 561 224 56 SER N N 115.18 0.3 1 562 225 57 TYR H H 7.45 0.02 1 563 225 57 TYR HA H 4.43 0.02 1 564 225 57 TYR HB2 H 3.11 0.02 2 565 225 57 TYR HB3 H 2.84 0.02 2 566 225 57 TYR C C 171.47 0.3 1 567 225 57 TYR CA C 55.18 0.3 1 568 225 57 TYR CB C 35.61 0.3 1 569 225 57 TYR N N 121.76 0.3 1 570 226 58 LEU H H 7.29 0.02 1 571 226 58 LEU HA H 5.23 0.02 1 572 226 58 LEU HB2 H 1.58 0.02 2 573 226 58 LEU HB3 H 1.04 0.02 2 574 226 58 LEU HD1 H 0.63 0.02 1 575 226 58 LEU HD2 H 0.56 0.02 1 576 226 58 LEU HG H 1.27 0.02 1 577 226 58 LEU C C 172.40 0.3 1 578 226 58 LEU CA C 51.15 0.3 1 579 226 58 LEU CB C 44.74 0.3 1 580 226 58 LEU CD1 C 25.09 0.3 1 581 226 58 LEU CD2 C 20.46 0.3 1 582 226 58 LEU CG C 23.31 0.3 1 583 226 58 LEU N N 120.93 0.3 1 584 227 59 VAL H H 8.48 0.02 1 585 227 59 VAL HA H 4.59 0.02 1 586 227 59 VAL HB H 1.92 0.02 1 587 227 59 VAL HG1 H 0.91 0.02 1 588 227 59 VAL HG2 H 0.80 0.02 1 589 227 59 VAL C C 171.70 0.3 1 590 227 59 VAL CA C 56.85 0.3 1 591 227 59 VAL CB C 33.19 0.3 1 592 227 59 VAL CG1 C 18.02 0.3 1 593 227 59 VAL CG2 C 18.26 0.3 1 594 227 59 VAL N N 115.55 0.3 1 595 228 60 GLU H H 8.92 0.02 1 596 228 60 GLU HA H 4.30 0.02 1 597 228 60 GLU HG2 H 2.19 0.02 2 598 228 60 GLU HG3 H 2.08 0.02 2 599 228 60 GLU C C 173.57 0.3 1 600 228 60 GLU CA C 55.28 0.3 1 601 228 60 GLU CB C 27.61 0.3 1 602 228 60 GLU CG C 34.37 0.3 1 603 228 60 GLU N N 124.86 0.3 1 604 229 61 LYS H H 8.30 0.02 1 605 229 61 LYS HA H 4.08 0.02 1 606 229 61 LYS HB2 H 1.67 0.02 2 607 229 61 LYS HB3 H 1.26 0.02 2 608 229 61 LYS HD2 H 1.46 0.02 2 609 229 61 LYS HD3 H 1.43 0.02 2 610 229 61 LYS HE2 H 2.81 0.02 2 611 229 61 LYS HE3 H 2.78 0.02 2 612 229 61 LYS C C 173.43 0.3 1 613 229 61 LYS CA C 54.22 0.3 1 614 229 61 LYS CB C 31.39 0.3 1 615 229 61 LYS CD C 27.44 0.3 1 616 229 61 LYS CE C 39.59 0.3 1 617 229 61 LYS CG C 22.66 0.3 1 618 229 61 LYS N N 125.78 0.3 1 619 230 62 SER H H 8.55 0.02 1 620 230 62 SER HA H 4.67 0.02 1 621 230 62 SER HB2 H 3.79 0.02 2 622 230 62 SER HB3 H 3.72 0.02 2 623 230 62 SER CA C 53.68 0.3 1 624 230 62 SER CB C 60.67 0.3 1 625 230 62 SER N N 121.10 0.3 1 626 231 63 PRO HA H 4.35 0.02 1 627 231 63 PRO HB2 H 2.14 0.02 2 628 231 63 PRO HB3 H 1.89 0.02 2 629 231 63 PRO HD2 H 3.63 0.02 2 630 231 63 PRO HD3 H 3.59 0.02 2 631 231 63 PRO C C 173.22 0.3 1 632 231 63 PRO CA C 60.82 0.3 1 633 231 63 PRO CB C 29.42 0.3 1 634 231 63 PRO CD C 48.10 0.3 1 635 231 63 PRO CG C 24.53 0.3 1 636 232 64 ASN H H 7.91 0.02 1 637 232 64 ASN HA H 4.32 0.02 1 638 232 64 ASN HB2 H 2.63 0.02 2 639 232 64 ASN HB3 H 2.53 0.02 2 640 232 64 ASN HD21 H 7.48 0.02 1 641 232 64 ASN HD22 H 6.77 0.02 1 642 232 64 ASN CA C 52.43 0.3 1 643 232 64 ASN CB C 37.71 0.3 1 644 232 64 ASN N N 123.77 0.3 1 645 232 64 ASN ND2 N 112.83 0.3 1 stop_ save_ save_SH2_77%_bound_cs _Saveframe_category assigned_chemical_shifts _Details ; SH2 domain at 35% bound 1.5mM 15N 13C 3.4mM 14N 12C ; loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D 1H-15N TOCSY' (HB)CB(CGCD)HD (HB)CB(CGCDCE)HE '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $SH2_77%_bound stop_ _Sample_conditions_label $isotropic_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Itk_SH2_domain _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 230 1 GLY HA2 H 3.67 0.02 2 2 230 1 GLY HA3 H 3.62 0.02 2 3 230 1 GLY CA C 41.14 0.3 1 4 232 3 ASN HA H 4.60 0.02 1 5 232 3 ASN HB2 H 2.69 0.02 2 6 232 3 ASN HB3 H 2.65 0.02 2 7 232 3 ASN HD21 H 7.61 0.02 1 8 232 3 ASN HD22 H 6.60 0.02 1 9 232 3 ASN CA C 50.51 0.3 1 10 232 3 ASN CB C 36.32 0.3 1 11 232 3 ASN ND2 N 112.39 0.3 1 12 233 4 ASN HA H 4.57 0.02 1 13 233 4 ASN HB2 H 2.80 0.02 2 14 233 4 ASN HB3 H 2.74 0.02 2 15 233 4 ASN HD21 H 6.85 0.02 1 16 233 4 ASN HD22 H 7.52 0.02 1 17 233 4 ASN CA C 50.83 0.3 1 18 233 4 ASN CB C 35.61 0.3 1 19 233 4 ASN ND2 N 111.79 0.3 1 20 234 5 LEU H H 8.32 0.02 1 21 234 5 LEU HA H 3.90 0.02 1 22 234 5 LEU HB2 H 0.64 0.02 2 23 234 5 LEU HB3 H 0.59 0.02 2 24 234 5 LEU HD1 H -0.19 0.02 1 25 234 5 LEU HD2 H 0.24 0.02 1 26 234 5 LEU HG H 1.08 0.02 1 27 234 5 LEU CA C 53.89 0.3 1 28 234 5 LEU CB C 37.74 0.3 1 29 234 5 LEU CD1 C 22.15 0.3 1 30 234 5 LEU CD2 C 19.79 0.3 1 31 234 5 LEU CG C 23.61 0.3 1 32 234 5 LEU N N 122.07 0.3 1 33 235 6 GLU H H 8.09 0.02 1 34 235 6 GLU HA H 4.12 0.02 1 35 235 6 GLU HB2 H 2.04 0.02 2 36 235 6 GLU HB3 H 1.93 0.02 2 37 235 6 GLU CA C 56.41 0.3 1 38 235 6 GLU CB C 26.56 0.3 1 39 235 6 GLU CG C 34.92 0.3 1 40 235 6 GLU N N 113.76 0.3 1 41 236 7 THR H H 7.36 0.02 1 42 236 7 THR HA H 3.88 0.02 1 43 236 7 THR HB H 3.83 0.02 1 44 236 7 THR HG2 H 0.81 0.02 1 45 236 7 THR CA C 59.94 0.3 1 46 236 7 THR CB C 66.58 0.3 1 47 236 7 THR CG2 C 18.79 0.3 1 48 236 7 THR N N 108.79 0.3 1 49 237 8 TYR H H 7.40 0.02 1 50 237 8 TYR HA H 3.97 0.02 1 51 237 8 TYR HB2 H 1.26 0.02 2 52 237 8 TYR HB3 H 0.53 0.02 2 53 237 8 TYR HD1 H 6.72 0.02 3 54 237 8 TYR HD2 H 6.75 0.02 3 55 237 8 TYR HE1 H 6.63 0.02 3 56 237 8 TYR HE2 H 6.57 0.02 3 57 237 8 TYR CA C 55.58 0.3 1 58 237 8 TYR CB C 35.03 0.3 1 59 237 8 TYR CD1 C 127.29 0.3 1 60 237 8 TYR N N 120.72 0.3 1 61 238 9 GLU H H 9.04 0.02 1 62 238 9 GLU HA H 3.86 0.02 1 63 238 9 GLU HB2 H 1.90 0.02 2 64 238 9 GLU HB3 H 1.79 0.02 2 65 238 9 GLU CA C 55.77 0.3 1 66 238 9 GLU CB C 26.89 0.3 1 67 238 9 GLU CG C 33.34 0.3 1 68 238 9 GLU N N 122.65 0.3 1 69 239 10 TRP H H 6.04 0.02 1 70 239 10 TRP HA H 4.19 0.02 1 71 239 10 TRP HB2 H 3.34 0.02 2 72 239 10 TRP HB3 H 2.51 0.02 2 73 239 10 TRP HD1 H 6.37 0.02 1 74 239 10 TRP HE1 H 10.80 0.02 1 75 239 10 TRP HE3 H 7.13 0.02 1 76 239 10 TRP HH2 H 6.94 0.02 1 77 239 10 TRP HZ2 H 6.40 0.02 1 78 239 10 TRP HZ3 H 5.98 0.02 1 79 239 10 TRP CA C 50.52 0.3 1 80 239 10 TRP CB C 27.06 0.3 1 81 239 10 TRP CD1 C 114.38 0.3 1 82 239 10 TRP CE3 C 126.42 0.3 1 83 239 10 TRP CH2 C 125.89 0.3 1 84 239 10 TRP CZ2 C 109.79 0.3 1 85 239 10 TRP CZ3 C 117.79 0.3 1 86 239 10 TRP N N 107.76 0.3 1 87 239 10 TRP NE1 N 133.37 0.3 1 88 240 11 TYR H H 7.32 0.02 1 89 240 11 TYR HA H 5.41 0.02 1 90 240 11 TYR HB2 H 2.57 0.02 2 91 240 11 TYR HB3 H 2.77 0.02 2 92 240 11 TYR HD1 H 6.72 0.02 3 93 240 11 TYR HD2 H 6.75 0.02 3 94 240 11 TYR HE1 H 6.72 0.02 3 95 240 11 TYR HE2 H 6.70 0.02 3 96 240 11 TYR CA C 54.01 0.3 1 97 240 11 TYR CB C 35.21 0.3 1 98 240 11 TYR CD1 C 127.45 0.3 1 99 240 11 TYR N N 122.43 0.3 1 100 241 12 ASN H H 8.61 0.02 1 101 241 12 ASN HA H 4.60 0.02 1 102 241 12 ASN HB2 H 2.48 0.02 2 103 241 12 ASN HB3 H 2.34 0.02 2 104 241 12 ASN HD21 H 6.57 0.02 1 105 241 12 ASN HD22 H 7.90 0.02 1 106 241 12 ASN CA C 48.88 0.3 1 107 241 12 ASN CB C 38.97 0.3 1 108 241 12 ASN N N 128.15 0.3 1 109 241 12 ASN ND2 N 113.84 0.3 1 110 242 13 LYS H H 7.40 0.02 1 111 242 13 LYS HA H 3.71 0.02 1 112 242 13 LYS HG2 H 1.37 0.02 2 113 242 13 LYS HG3 H 1.33 0.02 2 114 242 13 LYS CA C 54.66 0.3 1 115 242 13 LYS CB C 30.28 0.3 1 116 242 13 LYS CD C 27.09 0.3 1 117 242 13 LYS CE C 39.61 0.3 1 118 242 13 LYS CG C 21.84 0.3 1 119 242 13 LYS N N 121.78 0.3 1 120 243 14 SER H H 8.29 0.02 1 121 243 14 SER HA H 4.17 0.02 1 122 243 14 SER HB2 H 3.85 0.02 2 123 243 14 SER HB3 H 3.81 0.02 2 124 243 14 SER CA C 56.59 0.3 1 125 243 14 SER CB C 59.83 0.3 1 126 243 14 SER N N 115.14 0.3 1 127 244 15 ILE H H 7.45 0.02 1 128 244 15 ILE HA H 4.29 0.02 1 129 244 15 ILE HB H 1.60 0.02 1 130 244 15 ILE HG12 H 1.32 0.02 2 131 244 15 ILE HG13 H 1.17 0.02 2 132 244 15 ILE HG2 H 0.76 0.02 1 133 244 15 ILE CA C 57.87 0.3 1 134 244 15 ILE CB C 37.17 0.3 1 135 244 15 ILE CD1 C 11.38 0.3 1 136 244 15 ILE CG1 C 25.27 0.3 1 137 244 15 ILE CG2 C 14.91 0.3 1 138 244 15 ILE N N 120.01 0.3 1 139 245 16 SER H H 8.06 0.02 1 140 245 16 SER HA H 4.40 0.02 1 141 245 16 SER HB2 H 4.21 0.02 2 142 245 16 SER HB3 H 3.94 0.02 2 143 245 16 SER CA C 54.58 0.3 1 144 245 16 SER CB C 62.90 0.3 1 145 245 16 SER N N 121.64 0.3 1 146 246 17 ARG H H 8.92 0.02 1 147 246 17 ARG HA H 3.43 0.02 1 148 246 17 ARG HB2 H 1.56 0.02 2 149 246 17 ARG HB3 H 1.78 0.02 2 150 246 17 ARG HG2 H 1.15 0.02 2 151 246 17 ARG HG3 H 0.65 0.02 2 152 246 17 ARG CA C 58.05 0.3 1 153 246 17 ARG CB C 27.83 0.3 1 154 246 17 ARG CD C 40.61 0.3 1 155 246 17 ARG CG C 24.80 0.3 1 156 246 17 ARG N N 122.06 0.3 1 157 247 18 ASP H H 8.35 0.02 1 158 247 18 ASP HA H 4.17 0.02 1 159 247 18 ASP HB2 H 2.44 0.02 2 160 247 18 ASP HB3 H 2.47 0.02 2 161 247 18 ASP CA C 54.61 0.3 1 162 247 18 ASP CB C 37.92 0.3 1 163 247 18 ASP N N 115.45 0.3 1 164 248 19 LYS H H 7.55 0.02 1 165 248 19 LYS HA H 3.92 0.02 1 166 248 19 LYS HD2 H 1.63 0.02 2 167 248 19 LYS HD3 H 1.58 0.02 2 168 248 19 LYS CA C 55.92 0.3 1 169 248 19 LYS CB C 29.45 0.3 1 170 248 19 LYS CD C 26.21 0.3 1 171 248 19 LYS CE C 39.53 0.3 1 172 248 19 LYS CG C 22.79 0.3 1 173 248 19 LYS N N 121.07 0.3 1 174 249 20 ALA H H 8.53 0.02 1 175 249 20 ALA HA H 3.73 0.02 1 176 249 20 ALA HB H 1.42 0.02 1 177 249 20 ALA CA C 52.97 0.3 1 178 249 20 ALA CB C 16.78 0.3 1 179 249 20 ALA N N 121.99 0.3 1 180 250 21 GLU H H 8.25 0.02 1 181 250 21 GLU HA H 3.70 0.02 1 182 250 21 GLU HB2 H 2.19 0.02 2 183 250 21 GLU HB3 H 1.93 0.02 2 184 250 21 GLU HG2 H 2.93 0.02 2 185 250 21 GLU HG3 H 1.95 0.02 2 186 250 21 GLU CA C 58.32 0.3 1 187 250 21 GLU CB C 26.21 0.3 1 188 250 21 GLU CG C 34.87 0.3 1 189 250 21 GLU N N 114.11 0.3 1 190 251 22 LYS H H 7.45 0.02 1 191 251 22 LYS HA H 3.82 0.02 1 192 251 22 LYS HB2 H 1.81 0.02 2 193 251 22 LYS HB3 H 1.76 0.02 2 194 251 22 LYS HD2 H 1.57 0.02 2 195 251 22 LYS HD3 H 1.48 0.02 2 196 251 22 LYS HE2 H 2.87 0.02 2 197 251 22 LYS HE3 H 2.84 0.02 2 198 251 22 LYS HG2 H 1.39 0.02 2 199 251 22 LYS HG3 H 1.32 0.02 2 200 251 22 LYS CA C 56.95 0.3 1 201 251 22 LYS CB C 29.46 0.3 1 202 251 22 LYS CD C 26.06 0.3 1 203 251 22 LYS CE C 39.69 0.3 1 204 251 22 LYS CG C 22.45 0.3 1 205 251 22 LYS N N 118.15 0.3 1 206 252 23 LEU H H 8.03 0.02 1 207 252 23 LEU HA H 3.93 0.02 1 208 252 23 LEU HB2 H 1.65 0.02 2 209 252 23 LEU HB3 H 1.12 0.02 2 210 252 23 LEU HD1 H 0.66 0.02 1 211 252 23 LEU HD2 H 0.64 0.02 1 212 252 23 LEU HG H 1.60 0.02 1 213 252 23 LEU CA C 55.13 0.3 1 214 252 23 LEU CB C 39.77 0.3 1 215 252 23 LEU CD1 C 20.87 0.3 1 216 252 23 LEU CD2 C 22.99 0.3 1 217 252 23 LEU CG C 24.44 0.3 1 218 252 23 LEU N N 117.68 0.3 1 219 253 24 LEU H H 8.06 0.02 1 220 253 24 LEU HA H 3.86 0.02 1 221 253 24 LEU HB2 H 1.99 0.02 2 222 253 24 LEU HB3 H 1.19 0.02 2 223 253 24 LEU HD1 H 0.58 0.02 1 224 253 24 LEU HD2 H 0.63 0.02 1 225 253 24 LEU HG H 1.79 0.02 1 226 253 24 LEU CA C 55.48 0.3 1 227 253 24 LEU CB C 40.01 0.3 1 228 253 24 LEU CD1 C 20.33 0.3 1 229 253 24 LEU CD2 C 24.25 0.3 1 230 253 24 LEU CG C 24.25 0.3 1 231 253 24 LEU N N 118.71 0.3 1 232 254 25 LEU H H 8.87 0.02 1 233 254 25 LEU HA H 3.87 0.02 1 234 254 25 LEU HB2 H 1.82 0.02 2 235 254 25 LEU HB3 H 1.39 0.02 2 236 254 25 LEU HD1 H 0.63 0.02 1 237 254 25 LEU HD2 H 0.74 0.02 1 238 254 25 LEU HG H 1.65 0.02 1 239 254 25 LEU CA C 55.68 0.3 1 240 254 25 LEU CB C 39.04 0.3 1 241 254 25 LEU CD1 C 20.22 0.3 1 242 254 25 LEU CD2 C 20.84 0.3 1 243 254 25 LEU CG C 24.25 0.3 1 244 254 25 LEU N N 122.23 0.3 1 245 255 26 ASP H H 8.11 0.02 1 246 255 26 ASP HA H 4.17 0.02 1 247 255 26 ASP HB2 H 2.63 0.02 2 248 255 26 ASP HB3 H 2.44 0.02 2 249 255 26 ASP CA C 53.91 0.3 1 250 255 26 ASP CB C 37.71 0.3 1 251 255 26 ASP N N 117.47 0.3 1 252 256 27 THR H H 7.24 0.02 1 253 256 27 THR HA H 3.77 0.02 1 254 256 27 THR HB H 3.88 0.02 1 255 256 27 THR HG2 H 1.06 0.02 1 256 256 27 THR CA C 63.07 0.3 1 257 256 27 THR CB C 65.96 0.3 1 258 256 27 THR CG2 C 18.48 0.3 1 259 256 27 THR N N 112.88 0.3 1 260 257 28 GLY H H 7.01 0.02 1 261 257 28 GLY HA2 H 3.39 0.02 2 262 257 28 GLY HA3 H 2.86 0.02 2 263 257 28 GLY CA C 44.44 0.3 1 264 257 28 GLY N N 105.35 0.3 1 265 258 29 LYS H H 6.08 0.02 1 266 258 29 LYS HA H 4.23 0.02 1 267 258 29 LYS HB2 H 0.89 0.02 2 268 258 29 LYS HB3 H 1.31 0.02 2 269 258 29 LYS HE2 H 2.34 0.02 2 270 258 29 LYS HE3 H 2.31 0.02 2 271 258 29 LYS CA C 51.55 0.3 1 272 258 29 LYS CB C 32.52 0.3 1 273 258 29 LYS CD C 26.08 0.3 1 274 258 29 LYS CE C 39.05 0.3 1 275 258 29 LYS CG C 21.42 0.3 1 276 258 29 LYS N N 117.19 0.3 1 277 259 30 GLU H H 8.66 0.02 1 278 259 30 GLU HA H 3.87 0.02 1 279 259 30 GLU CA C 55.30 0.3 1 280 259 30 GLU CB C 27.42 0.3 1 281 259 30 GLU CG C 32.73 0.3 1 282 259 30 GLU N N 124.82 0.3 1 283 260 31 GLY H H 8.91 0.02 1 284 260 31 GLY HA2 H 4.33 0.02 2 285 260 31 GLY HA3 H 3.75 0.02 2 286 260 31 GLY CA C 44.37 0.3 1 287 260 31 GLY N N 114.02 0.3 1 288 261 32 ALA H H 8.51 0.02 1 289 261 32 ALA HA H 5.60 0.02 1 290 261 32 ALA HB H 1.40 0.02 1 291 261 32 ALA CA C 49.60 0.3 1 292 261 32 ALA CB C 16.02 0.3 1 293 261 32 ALA N N 125.86 0.3 1 294 262 33 PHE H H 8.86 0.02 1 295 262 33 PHE HA H 5.97 0.02 1 296 262 33 PHE HB2 H 2.77 0.02 2 297 262 33 PHE HB3 H 2.88 0.02 2 298 262 33 PHE HD1 H 7.34 0.02 3 299 262 33 PHE HD2 H 6.48 0.02 3 300 262 33 PHE HE1 H 6.54 0.02 3 301 262 33 PHE HE2 H 6.53 0.02 3 302 262 33 PHE CA C 53.36 0.3 1 303 262 33 PHE CB C 42.05 0.3 1 304 262 33 PHE N N 120.07 0.3 1 305 263 34 MET H H 8.67 0.02 1 306 263 34 MET HA H 4.73 0.02 1 307 263 34 MET HB2 H 2.50 0.02 2 308 263 34 MET HB3 H 2.05 0.02 2 309 263 34 MET HE H 1.80 0.02 1 310 263 34 MET HG2 H 2.34 0.02 2 311 263 34 MET HG3 H 2.03 0.02 2 312 263 34 MET CA C 52.10 0.3 1 313 263 34 MET CB C 34.52 0.3 1 314 263 34 MET CE C 13.89 0.3 1 315 263 34 MET CG C 26.95 0.3 1 316 263 34 MET N N 111.21 0.3 1 317 264 35 VAL H H 9.28 0.02 1 318 264 35 VAL HA H 5.22 0.02 1 319 264 35 VAL HB H 2.22 0.02 1 320 264 35 VAL HG1 H 1.00 0.02 1 321 264 35 VAL HG2 H 0.78 0.02 1 322 264 35 VAL CA C 58.92 0.3 1 323 264 35 VAL CB C 31.07 0.3 1 324 264 35 VAL CG1 C 19.65 0.3 1 325 264 35 VAL CG2 C 21.91 0.3 1 326 264 35 VAL N N 120.29 0.3 1 327 265 36 ARG H H 9.48 0.02 1 328 265 36 ARG HA H 5.31 0.02 1 329 265 36 ARG HB2 H 2.10 0.02 2 330 265 36 ARG HB3 H 1.37 0.02 2 331 265 36 ARG HD2 H 2.99 0.02 2 332 265 36 ARG HD3 H 2.57 0.02 2 333 265 36 ARG HE H 7.28 0.02 1 334 265 36 ARG CA C 50.41 0.3 1 335 265 36 ARG CB C 31.15 0.3 1 336 265 36 ARG CD C 41.33 0.3 1 337 265 36 ARG CG C 23.67 0.3 1 338 265 36 ARG N N 124.14 0.3 1 339 265 36 ARG NE N 118.52 0.3 1 340 266 37 ASP H H 8.92 0.02 1 341 266 37 ASP HA H 4.74 0.02 1 342 266 37 ASP HB2 H 2.77 0.02 2 343 266 37 ASP HB3 H 2.58 0.02 2 344 266 37 ASP CA C 52.95 0.3 1 345 266 37 ASP CB C 38.07 0.3 1 346 266 37 ASP N N 122.28 0.3 1 347 267 38 SER H H 8.06 0.02 1 348 267 38 SER HA H 4.57 0.02 1 349 267 38 SER CA C 53.70 0.3 1 350 267 38 SER CB C 60.58 0.3 1 351 267 38 SER N N 118.01 0.3 1 352 268 39 ARG H H 8.88 0.02 1 353 268 39 ARG HA H 3.92 0.02 1 354 268 39 ARG CA C 56.09 0.3 1 355 268 39 ARG CB C 27.50 0.3 1 356 268 39 ARG CD C 40.70 0.3 1 357 268 39 ARG CG C 24.41 0.3 1 358 268 39 ARG N N 123.10 0.3 1 359 269 40 THR H H 8.02 0.02 1 360 269 40 THR HA H 4.34 0.02 1 361 269 40 THR HB H 3.83 0.02 1 362 269 40 THR HG2 H 1.05 0.02 1 363 269 40 THR CA C 57.69 0.3 1 364 269 40 THR CB C 66.36 0.3 1 365 269 40 THR CG2 C 18.65 0.3 1 366 269 40 THR N N 118.13 0.3 1 367 270 41 PRO HA H 4.29 0.02 1 368 270 41 PRO HB2 H 2.13 0.02 2 369 270 41 PRO HB3 H 1.81 0.02 2 370 270 41 PRO HD2 H 3.58 0.02 2 371 270 41 PRO HD3 H 3.54 0.02 2 372 270 41 PRO HG2 H 1.95 0.02 2 373 270 41 PRO HG3 H 1.87 0.02 2 374 270 41 PRO CA C 60.92 0.3 1 375 270 41 PRO CB C 29.50 0.3 1 376 270 41 PRO CD C 47.97 0.3 1 377 270 41 PRO CG C 24.61 0.3 1 378 271 42 GLY H H 8.46 0.02 1 379 271 42 GLY HA2 H 4.04 0.02 2 380 271 42 GLY HA3 H 3.53 0.02 2 381 271 42 GLY CA C 42.65 0.3 1 382 271 42 GLY N N 111.13 0.3 1 383 272 43 THR H H 7.32 0.02 1 384 272 43 THR HA H 4.62 0.02 1 385 272 43 THR HB H 4.22 0.02 1 386 272 43 THR HG2 H 0.95 0.02 1 387 272 43 THR CA C 57.68 0.3 1 388 272 43 THR CB C 69.40 0.3 1 389 272 43 THR CG2 C 18.93 0.3 1 390 272 43 THR N N 110.85 0.3 1 391 273 44 TYR H H 9.56 0.02 1 392 273 44 TYR HA H 5.26 0.02 1 393 273 44 TYR HB2 H 2.98 0.02 2 394 273 44 TYR HB3 H 2.50 0.02 2 395 273 44 TYR HD1 H 6.96 0.02 3 396 273 44 TYR HD2 H 6.93 0.02 3 397 273 44 TYR HE1 H 6.68 0.02 1 398 273 44 TYR CA C 55.74 0.3 1 399 273 44 TYR CB C 40.56 0.3 1 400 273 44 TYR CD1 C 127.20 0.3 1 401 273 44 TYR CE1 C 112.66 0.3 1 402 273 44 TYR N N 122.23 0.3 1 403 274 45 THR H H 9.24 0.02 1 404 274 45 THR HA H 4.95 0.02 1 405 274 45 THR HB H 3.51 0.02 1 406 274 45 THR HG2 H 1.07 0.02 1 407 274 45 THR CA C 59.11 0.3 1 408 274 45 THR CB C 70.39 0.3 1 409 274 45 THR CG2 C 20.85 0.3 1 410 274 45 THR N N 118.15 0.3 1 411 275 46 VAL H H 9.37 0.02 1 412 275 46 VAL HA H 4.88 0.02 1 413 275 46 VAL HB H 2.09 0.02 1 414 275 46 VAL CA C 58.37 0.3 1 415 275 46 VAL CB C 30.97 0.3 1 416 275 46 VAL CG1 C 19.50 0.3 1 417 275 46 VAL N N 126.01 0.3 1 418 276 47 SER H H 8.98 0.02 1 419 276 47 SER HA H 5.50 0.02 1 420 276 47 SER HB2 H 3.51 0.02 2 421 276 47 SER HB3 H 3.26 0.02 2 422 276 47 SER CA C 55.84 0.3 1 423 276 47 SER CB C 63.08 0.3 1 424 276 47 SER N N 125.91 0.3 1 425 277 48 VAL H H 8.96 0.02 1 426 277 48 VAL HA H 5.38 0.02 1 427 277 48 VAL HB H 1.67 0.02 1 428 277 48 VAL HG1 H 0.80 0.02 1 429 277 48 VAL HG2 H 0.78 0.02 1 430 277 48 VAL CA C 56.36 0.3 1 431 277 48 VAL CB C 33.74 0.3 1 432 277 48 VAL CG1 C 19.78 0.3 1 433 277 48 VAL CG2 C 16.89 0.3 1 434 277 48 VAL N N 122.03 0.3 1 435 278 49 PHE H H 8.88 0.02 1 436 278 49 PHE HA H 4.97 0.02 1 437 278 49 PHE HB2 H 3.25 0.02 2 438 278 49 PHE HB3 H 2.53 0.02 2 439 278 49 PHE HD1 H 6.91 0.02 1 440 278 49 PHE HE1 H 7.02 0.02 1 441 278 49 PHE HZ H 7.23 0.02 1 442 278 49 PHE CA C 54.58 0.3 1 443 278 49 PHE CB C 39.49 0.3 1 444 278 49 PHE N N 128.45 0.3 1 445 279 50 THR H H 8.42 0.02 1 446 279 50 THR HA H 4.76 0.02 1 447 279 50 THR HB H 3.82 0.02 1 448 279 50 THR HG2 H 0.86 0.02 1 449 279 50 THR CA C 57.17 0.3 1 450 279 50 THR CB C 68.58 0.3 1 451 279 50 THR CG2 C 16.41 0.3 1 452 279 50 THR N N 121.64 0.3 1 453 280 51 LYS H H 10.55 0.02 1 454 280 51 LYS HA H 4.46 0.02 1 455 280 51 LYS HB2 H 1.98 0.02 2 456 280 51 LYS HB3 H 1.38 0.02 2 457 280 51 LYS CA C 53.64 0.3 1 458 280 51 LYS CB C 29.78 0.3 1 459 280 51 LYS CD C 26.84 0.3 1 460 280 51 LYS CE C 39.34 0.3 1 461 280 51 LYS CG C 22.79 0.3 1 462 280 51 LYS N N 130.73 0.3 1 463 281 52 ALA H H 9.11 0.02 1 464 281 52 ALA HA H 3.59 0.02 1 465 281 52 ALA HB H 1.05 0.02 1 466 281 52 ALA CA C 50.66 0.3 1 467 281 52 ALA CB C 16.94 0.3 1 468 281 52 ALA N N 122.10 0.3 1 469 282 53 ILE H H 8.94 0.02 1 470 282 53 ILE HA H 3.86 0.02 1 471 282 53 ILE HB H 1.87 0.02 1 472 282 53 ILE HD1 H 0.52 0.02 1 473 282 53 ILE HG12 H 1.07 0.02 2 474 282 53 ILE HG13 H 0.84 0.02 2 475 282 53 ILE HG2 H 0.65 0.02 1 476 282 53 ILE CA C 57.29 0.3 1 477 282 53 ILE CB C 33.25 0.3 1 478 282 53 ILE CD1 C 9.64 0.3 1 479 282 53 ILE CG1 C 23.82 0.3 1 480 282 53 ILE CG2 C 15.28 0.3 1 481 282 53 ILE N N 121.66 0.3 1 482 283 54 ILE H H 8.01 0.02 1 483 283 54 ILE HA H 3.97 0.02 1 484 283 54 ILE HB H 1.74 0.02 1 485 283 54 ILE HD1 H 0.75 0.02 1 486 283 54 ILE HG12 H 1.38 0.02 2 487 283 54 ILE HG13 H 1.15 0.02 2 488 283 54 ILE HG2 H 0.80 0.02 1 489 283 54 ILE CA C 61.65 0.3 1 490 283 54 ILE CB C 35.19 0.3 1 491 283 54 ILE CD1 C 10.24 0.3 1 492 283 54 ILE CG1 C 25.51 0.3 1 493 283 54 ILE CG2 C 14.61 0.3 1 494 283 54 ILE N N 127.06 0.3 1 495 284 55 SER H H 7.61 0.02 1 496 284 55 SER HA H 4.18 0.02 1 497 284 55 SER HB2 H 3.81 0.02 2 498 284 55 SER HB3 H 3.70 0.02 2 499 284 55 SER CA C 56.29 0.3 1 500 284 55 SER CB C 60.71 0.3 1 501 284 55 SER N N 111.91 0.3 1 502 285 56 GLU H H 7.36 0.02 1 503 285 56 GLU HA H 4.11 0.02 1 504 285 56 GLU HB2 H 1.54 0.02 2 505 285 56 GLU HB3 H 1.79 0.02 2 506 285 56 GLU CA C 52.99 0.3 1 507 285 56 GLU CB C 26.95 0.3 1 508 285 56 GLU CG C 33.44 0.3 1 509 285 56 GLU N N 124.91 0.3 1 510 286 57 ASN H H 7.94 0.02 1 511 286 57 ASN HA H 4.86 0.02 1 512 286 57 ASN HB2 H 2.72 0.02 2 513 286 57 ASN HB3 H 2.60 0.02 2 514 286 57 ASN HD21 H 7.07 0.02 1 515 286 57 ASN HD22 H 6.37 0.02 1 516 286 57 ASN CA C 46.36 0.3 1 517 286 57 ASN CB C 37.40 0.3 1 518 286 57 ASN N N 120.98 0.3 1 519 286 57 ASN ND2 N 107.83 0.3 1 520 287 58 PRO HA H 4.74 0.02 1 521 287 58 PRO HB2 H 1.86 0.02 2 522 287 58 PRO HB3 H 1.23 0.02 2 523 287 58 PRO HD2 H 3.39 0.02 2 524 287 58 PRO HD3 H 3.33 0.02 2 525 287 58 PRO CA C 61.27 0.3 1 526 287 58 PRO CB C 33.95 0.3 1 527 287 58 PRO CD C 46.72 0.3 1 528 287 58 PRO CG C 21.76 0.3 1 529 288 59 CYS H H 8.18 0.02 1 530 288 59 CYS HA H 4.45 0.02 1 531 288 59 CYS HB2 H 2.93 0.02 2 532 288 59 CYS HB3 H 2.61 0.02 2 533 288 59 CYS CA C 54.21 0.3 1 534 288 59 CYS CB C 27.48 0.3 1 535 288 59 CYS N N 112.77 0.3 1 536 289 60 ILE H H 8.17 0.02 1 537 289 60 ILE HA H 4.77 0.02 1 538 289 60 ILE HB H 1.69 0.02 1 539 289 60 ILE HD1 H 0.81 0.02 1 540 289 60 ILE HG12 H 1.45 0.02 2 541 289 60 ILE HG13 H 1.27 0.02 2 542 289 60 ILE HG2 H 0.23 0.02 1 543 289 60 ILE CA C 55.02 0.3 1 544 289 60 ILE CB C 34.16 0.3 1 545 289 60 ILE CD1 C 10.79 0.3 1 546 289 60 ILE CG1 C 25.51 0.3 1 547 289 60 ILE CG2 C 16.58 0.3 1 548 289 60 ILE N N 121.11 0.3 1 549 290 61 LYS H H 8.58 0.02 1 550 290 61 LYS HA H 4.21 0.02 1 551 290 61 LYS HB2 H 1.32 0.02 2 552 290 61 LYS HB3 H 1.16 0.02 2 553 290 61 LYS CA C 49.82 0.3 1 554 290 61 LYS CB C 32.06 0.3 1 555 290 61 LYS CD C 25.65 0.3 1 556 290 61 LYS CE C 39.34 0.3 1 557 290 61 LYS CG C 22.08 0.3 1 558 290 61 LYS N N 125.30 0.3 1 559 291 62 HIS H H 8.13 0.02 1 560 291 62 HIS HA H 5.18 0.02 1 561 291 62 HIS HB2 H 2.65 0.02 2 562 291 62 HIS HB3 H 2.39 0.02 2 563 291 62 HIS HD2 H 6.92 0.02 1 564 291 62 HIS HE1 H 7.12 0.02 1 565 291 62 HIS CA C 51.70 0.3 1 566 291 62 HIS CB C 29.92 0.3 1 567 291 62 HIS CD2 C 115.32 0.3 1 568 291 62 HIS CE1 C 132.00 0.3 1 569 291 62 HIS N N 120.77 0.3 1 570 292 63 TYR H H 9.74 0.02 1 571 292 63 TYR HA H 4.68 0.02 1 572 292 63 TYR HB2 H 2.82 0.02 2 573 292 63 TYR HB3 H 2.64 0.02 2 574 292 63 TYR HE1 H 6.52 0.02 3 575 292 63 TYR HE2 H 6.55 0.02 3 576 292 63 TYR CA C 53.69 0.3 1 577 292 63 TYR CB C 37.60 0.3 1 578 292 63 TYR CD1 C 127.93 0.3 1 579 292 63 TYR N N 123.11 0.3 1 580 293 64 HIS H H 9.02 0.02 1 581 293 64 HIS HA H 4.74 0.02 1 582 293 64 HIS HD2 H 7.17 0.02 1 583 293 64 HIS HE1 H 7.89 0.02 1 584 293 64 HIS CA C 54.55 0.3 1 585 293 64 HIS CB C 27.89 0.3 1 586 293 64 HIS CD2 C 114.55 0.3 1 587 293 64 HIS CE1 C 132.20 0.3 1 588 293 64 HIS N N 125.36 0.3 1 589 294 65 ILE H H 8.75 0.02 1 590 294 65 ILE HA H 3.93 0.02 1 591 294 65 ILE HB H 2.11 0.02 1 592 294 65 ILE HD1 H 0.60 0.02 1 593 294 65 ILE HG12 H 1.62 0.02 2 594 294 65 ILE HG13 H 0.83 0.02 2 595 294 65 ILE HG2 H 0.83 0.02 1 596 294 65 ILE CA C 60.46 0.3 1 597 294 65 ILE CB C 33.24 0.3 1 598 294 65 ILE CD1 C 11.22 0.3 1 599 294 65 ILE CG1 C 25.84 0.3 1 600 294 65 ILE CG2 C 16.00 0.3 1 601 294 65 ILE N N 125.07 0.3 1 602 295 66 LYS H H 8.66 0.02 1 603 295 66 LYS HA H 4.11 0.02 1 604 295 66 LYS HB2 H 1.26 0.02 2 605 295 66 LYS HB3 H 1.15 0.02 2 606 295 66 LYS HE2 H 2.98 0.02 2 607 295 66 LYS HE3 H 2.95 0.02 2 608 295 66 LYS CA C 52.64 0.3 1 609 295 66 LYS CB C 29.66 0.3 1 610 295 66 LYS CD C 26.23 0.3 1 611 295 66 LYS CE C 40.02 0.3 1 612 295 66 LYS CG C 22.83 0.3 1 613 295 66 LYS N N 131.83 0.3 1 614 296 67 GLU H H 7.90 0.02 1 615 296 67 GLU HA H 5.29 0.02 1 616 296 67 GLU HG2 H 2.18 0.02 2 617 296 67 GLU HG3 H 2.07 0.02 2 618 296 67 GLU CA C 50.33 0.3 1 619 296 67 GLU CB C 30.37 0.3 1 620 296 67 GLU CG C 33.60 0.3 1 621 296 67 GLU N N 115.75 0.3 1 622 297 68 THR H H 8.55 0.02 1 623 297 68 THR HA H 4.51 0.02 1 624 297 68 THR HB H 4.43 0.02 1 625 297 68 THR HG2 H 1.06 0.02 1 626 297 68 THR CA C 57.68 0.3 1 627 297 68 THR CB C 67.66 0.3 1 628 297 68 THR CG2 C 20.54 0.3 1 629 297 68 THR N N 113.31 0.3 1 630 298 69 ASN H H 8.35 0.02 1 631 298 69 ASN HA H 4.80 0.02 1 632 298 69 ASN HB2 H 2.81 0.02 2 633 298 69 ASN HB3 H 2.62 0.02 2 634 298 69 ASN HD21 H 7.48 0.02 1 635 298 69 ASN HD22 H 6.81 0.02 1 636 298 69 ASN CA C 49.80 0.3 1 637 298 69 ASN CB C 35.41 0.3 1 638 298 69 ASN N N 114.87 0.3 1 639 298 69 ASN ND2 N 112.41 0.3 1 640 299 70 ASP H H 7.10 0.02 1 641 299 70 ASP HA H 4.30 0.02 1 642 299 70 ASP HB2 H 2.20 0.02 2 643 299 70 ASP HB3 H 2.55 0.02 2 644 299 70 ASP CA C 51.97 0.3 1 645 299 70 ASP CB C 41.33 0.3 1 646 299 70 ASP N N 117.03 0.3 1 647 300 71 SER H H 8.14 0.02 1 648 300 71 SER HA H 4.54 0.02 1 649 300 71 SER HB2 H 3.64 0.02 2 650 300 71 SER HB3 H 3.47 0.02 2 651 300 71 SER CA C 51.67 0.3 1 652 300 71 SER CB C 61.60 0.3 1 653 300 71 SER N N 112.93 0.3 1 654 301 72 PRO HA H 4.65 0.02 1 655 301 72 PRO HB2 H 2.32 0.02 2 656 301 72 PRO HB3 H 1.99 0.02 2 657 301 72 PRO HD2 H 3.47 0.02 2 658 301 72 PRO HD3 H 3.36 0.02 2 659 301 72 PRO HG2 H 1.73 0.02 2 660 301 72 PRO HG3 H 1.81 0.02 2 661 301 72 PRO CA C 60.31 0.3 1 662 301 72 PRO CB C 32.15 0.3 1 663 301 72 PRO CD C 47.60 0.3 1 664 301 72 PRO CG C 22.60 0.3 1 665 302 73 LYS H H 8.08 0.02 1 666 302 73 LYS HA H 3.52 0.02 1 667 302 73 LYS HG2 H 1.23 0.02 2 668 302 73 LYS HG3 H 1.44 0.02 2 669 302 73 LYS CA C 55.51 0.3 1 670 302 73 LYS CB C 30.92 0.3 1 671 302 73 LYS CD C 27.46 0.3 1 672 302 73 LYS CE C 39.69 0.3 1 673 302 73 LYS CG C 21.95 0.3 1 674 302 73 LYS N N 119.22 0.3 1 675 303 74 ARG H H 7.28 0.02 1 676 303 74 ARG HA H 4.46 0.02 1 677 303 74 ARG HB2 H 1.82 0.02 2 678 303 74 ARG HB3 H 1.33 0.02 2 679 303 74 ARG HD2 H 2.90 0.02 2 680 303 74 ARG HD3 H 2.87 0.02 2 681 303 74 ARG HE H 6.79 0.02 1 682 303 74 ARG CA C 51.91 0.3 1 683 303 74 ARG CB C 30.50 0.3 1 684 303 74 ARG CD C 41.33 0.3 1 685 303 74 ARG CG C 26.17 0.3 1 686 303 74 ARG N N 119.55 0.3 1 687 303 74 ARG NE N 119.29 0.3 1 688 304 75 TYR H H 8.80 0.02 1 689 304 75 TYR HA H 5.71 0.02 1 690 304 75 TYR HB2 H 2.24 0.02 2 691 304 75 TYR HB3 H 2.70 0.02 2 692 304 75 TYR HD1 H 6.74 0.02 3 693 304 75 TYR HD2 H 6.70 0.02 3 694 304 75 TYR HE1 H 6.88 0.02 3 695 304 75 TYR HE2 H 6.86 0.02 3 696 304 75 TYR CA C 54.92 0.3 1 697 304 75 TYR CB C 40.83 0.3 1 698 304 75 TYR N N 115.29 0.3 1 699 305 76 TYR H H 8.82 0.02 1 700 305 76 TYR HA H 5.19 0.02 1 701 305 76 TYR HB2 H 2.98 0.02 2 702 305 76 TYR HB3 H 3.11 0.02 2 703 305 76 TYR HD1 H 6.34 0.02 3 704 305 76 TYR HD2 H 6.34 0.02 3 705 305 76 TYR HE1 H 6.38 0.02 3 706 305 76 TYR HE2 H 6.38 0.02 3 707 305 76 TYR CA C 55.34 0.3 1 708 305 76 TYR CB C 38.67 0.3 1 709 305 76 TYR CD1 C 127.97 0.3 1 710 305 76 TYR CE1 C 112.21 0.3 1 711 305 76 TYR N N 116.20 0.3 1 712 306 77 VAL H H 9.90 0.02 1 713 306 77 VAL HA H 4.49 0.02 1 714 306 77 VAL HB H 1.74 0.02 1 715 306 77 VAL HG1 H 0.65 0.02 1 716 306 77 VAL HG2 H 0.48 0.02 1 717 306 77 VAL CA C 59.74 0.3 1 718 306 77 VAL CB C 30.88 0.3 1 719 306 77 VAL CG1 C 21.50 0.3 1 720 306 77 VAL CG2 C 18.83 0.3 1 721 306 77 VAL N N 114.29 0.3 1 722 307 78 ALA H H 9.31 0.02 1 723 307 78 ALA HA H 4.69 0.02 1 724 307 78 ALA HB H 1.58 0.02 1 725 307 78 ALA CA C 48.68 0.3 1 726 307 78 ALA CB C 19.01 0.3 1 727 307 78 ALA N N 128.28 0.3 1 728 308 79 GLU H H 8.74 0.02 1 729 308 79 GLU HA H 3.05 0.02 1 730 308 79 GLU HB2 H 1.70 0.02 2 731 308 79 GLU HB3 H 1.63 0.02 2 732 308 79 GLU CA C 56.96 0.3 1 733 308 79 GLU CB C 26.88 0.3 1 734 308 79 GLU CG C 34.03 0.3 1 735 308 79 GLU N N 121.52 0.3 1 736 309 80 LYS H H 7.77 0.02 1 737 309 80 LYS HA H 3.55 0.02 1 738 309 80 LYS HB2 H 1.27 0.02 2 739 309 80 LYS HB3 H 1.05 0.02 2 740 309 80 LYS HG2 H 0.98 0.02 2 741 309 80 LYS HG3 H 0.82 0.02 2 742 309 80 LYS CA C 55.01 0.3 1 743 309 80 LYS CB C 29.47 0.3 1 744 309 80 LYS CD C 26.40 0.3 1 745 309 80 LYS CE C 39.33 0.3 1 746 309 80 LYS CG C 22.75 0.3 1 747 309 80 LYS N N 113.69 0.3 1 748 310 81 TYR H H 7.77 0.02 1 749 310 81 TYR HA H 4.26 0.02 1 750 310 81 TYR HB2 H 3.04 0.02 2 751 310 81 TYR HB3 H 2.66 0.02 2 752 310 81 TYR HD1 H 6.81 0.02 3 753 310 81 TYR HD2 H 6.80 0.02 3 754 310 81 TYR HE1 H 6.63 0.02 3 755 310 81 TYR HE2 H 6.65 0.02 3 756 310 81 TYR CA C 54.23 0.3 1 757 310 81 TYR CB C 36.27 0.3 1 758 310 81 TYR CD1 C 128.16 0.3 1 759 310 81 TYR CE1 C 112.03 0.3 1 760 310 81 TYR N N 120.44 0.3 1 761 311 82 VAL H H 7.20 0.02 1 762 311 82 VAL HA H 4.60 0.02 1 763 311 82 VAL HB H 1.40 0.02 1 764 311 82 VAL HG1 H 0.61 0.02 1 765 311 82 VAL HG2 H 0.38 0.02 1 766 311 82 VAL CA C 57.52 0.3 1 767 311 82 VAL CB C 30.97 0.3 1 768 311 82 VAL CG1 C 20.59 0.3 1 769 311 82 VAL CG2 C 17.98 0.3 1 770 311 82 VAL N N 121.02 0.3 1 771 312 83 PHE H H 9.28 0.02 1 772 312 83 PHE HA H 4.81 0.02 1 773 312 83 PHE HB2 H 3.18 0.02 2 774 312 83 PHE HB3 H 2.64 0.02 2 775 312 83 PHE HD1 H 7.18 0.02 3 776 312 83 PHE HD2 H 7.16 0.02 3 777 312 83 PHE HE1 H 6.98 0.02 3 778 312 83 PHE HE2 H 6.94 0.02 3 779 312 83 PHE HZ H 6.08 0.02 1 780 312 83 PHE CA C 54.99 0.3 1 781 312 83 PHE CB C 43.14 0.3 1 782 312 83 PHE N N 121.07 0.3 1 783 313 84 ASP H H 9.16 0.02 1 784 313 84 ASP HA H 4.57 0.02 1 785 313 84 ASP HB2 H 2.51 0.02 2 786 313 84 ASP HB3 H 2.82 0.02 2 787 313 84 ASP CA C 53.94 0.3 1 788 313 84 ASP CB C 38.64 0.3 1 789 313 84 ASP N N 117.87 0.3 1 790 314 85 SER H H 7.60 0.02 1 791 314 85 SER HA H 4.71 0.02 1 792 314 85 SER HB2 H 3.97 0.02 2 793 314 85 SER HB3 H 3.85 0.02 2 794 314 85 SER CA C 53.69 0.3 1 795 314 85 SER CB C 63.90 0.3 1 796 314 85 SER N N 110.48 0.3 1 797 315 86 ILE H H 8.92 0.02 1 798 315 86 ILE HA H 3.49 0.02 1 799 315 86 ILE HB H 1.46 0.02 1 800 315 86 ILE HD1 H 0.40 0.02 1 801 315 86 ILE HG12 H 0.48 0.02 2 802 315 86 ILE HG13 H 0.17 0.02 2 803 315 86 ILE HG2 H 0.40 0.02 1 804 315 86 ILE CA C 63.97 0.3 1 805 315 86 ILE CB C 32.78 0.3 1 806 315 86 ILE CD1 C 11.60 0.3 1 807 315 86 ILE CG1 C 27.91 0.3 1 808 315 86 ILE CG2 C 14.55 0.3 1 809 315 86 ILE N N 120.57 0.3 1 810 316 87 PRO HA H 3.85 0.02 1 811 316 87 PRO HB2 H 1.97 0.02 2 812 316 87 PRO HB3 H 1.56 0.02 2 813 316 87 PRO HD2 H 3.30 0.02 2 814 316 87 PRO HD3 H 3.56 0.02 2 815 316 87 PRO HG2 H 2.09 0.02 2 816 316 87 PRO HG3 H 1.20 0.02 2 817 316 87 PRO CA C 64.14 0.3 1 818 316 87 PRO CB C 28.29 0.3 1 819 316 87 PRO CD C 46.56 0.3 1 820 316 87 PRO CG C 26.76 0.3 1 821 317 88 LEU H H 7.20 0.02 1 822 317 88 LEU HA H 3.86 0.02 1 823 317 88 LEU HB2 H 1.80 0.02 2 824 317 88 LEU HB3 H 1.46 0.02 2 825 317 88 LEU HD1 H 1.01 0.02 1 826 317 88 LEU HD2 H 0.86 0.02 1 827 317 88 LEU HG H 1.47 0.02 1 828 317 88 LEU CA C 55.37 0.3 1 829 317 88 LEU CB C 39.26 0.3 1 830 317 88 LEU CD1 C 23.40 0.3 1 831 317 88 LEU CD2 C 20.02 0.3 1 832 317 88 LEU CG C 25.06 0.3 1 833 317 88 LEU N N 116.37 0.3 1 834 318 89 LEU H H 7.11 0.02 1 835 318 89 LEU HA H 2.53 0.02 1 836 318 89 LEU HB2 H 2.01 0.02 2 837 318 89 LEU HB3 H 1.41 0.02 2 838 318 89 LEU HD1 H 1.06 0.02 1 839 318 89 LEU HD2 H 0.52 0.02 1 840 318 89 LEU HG H 1.71 0.02 1 841 318 89 LEU CA C 55.39 0.3 1 842 318 89 LEU CB C 40.27 0.3 1 843 318 89 LEU CD1 C 26.07 0.3 1 844 318 89 LEU CD2 C 22.43 0.3 1 845 318 89 LEU CG C 24.44 0.3 1 846 318 89 LEU N N 124.14 0.3 1 847 319 90 ILE H H 7.86 0.02 1 848 319 90 ILE HA H 2.95 0.02 1 849 319 90 ILE HB H 1.22 0.02 1 850 319 90 ILE HD1 H -0.27 0.02 1 851 319 90 ILE HG12 H 0.87 0.02 2 852 319 90 ILE HG13 H -0.70 0.02 2 853 319 90 ILE HG2 H -0.46 0.02 1 854 319 90 ILE CA C 58.34 0.3 1 855 319 90 ILE CB C 31.92 0.3 1 856 319 90 ILE CD1 C 5.48 0.3 1 857 319 90 ILE CG1 C 22.42 0.3 1 858 319 90 ILE CG2 C 13.47 0.3 1 859 319 90 ILE N N 119.22 0.3 1 860 320 91 GLN H H 7.73 0.02 1 861 320 91 GLN HA H 3.96 0.02 1 862 320 91 GLN HB2 H 2.01 0.02 2 863 320 91 GLN HB3 H 1.94 0.02 2 864 320 91 GLN HE21 H 7.38 0.02 1 865 320 91 GLN HE22 H 6.76 0.02 1 866 320 91 GLN HG2 H 2.35 0.02 2 867 320 91 GLN HG3 H 2.27 0.02 2 868 320 91 GLN CA C 56.23 0.3 1 869 320 91 GLN CB C 26.08 0.3 1 870 320 91 GLN CG C 31.79 0.3 1 871 320 91 GLN N N 116.67 0.3 1 872 320 91 GLN NE2 N 110.90 0.3 1 873 321 92 TYR H H 7.51 0.02 1 874 321 92 TYR HA H 3.83 0.02 1 875 321 92 TYR HB2 H 2.58 0.02 2 876 321 92 TYR HB3 H 2.20 0.02 2 877 321 92 TYR HD1 H 6.19 0.02 3 878 321 92 TYR HD2 H 6.15 0.02 3 879 321 92 TYR HE1 H 6.84 0.02 3 880 321 92 TYR HE2 H 6.89 0.02 3 881 321 92 TYR CA C 59.83 0.3 1 882 321 92 TYR CB C 36.42 0.3 1 883 321 92 TYR N N 118.69 0.3 1 884 322 93 HIS H H 7.60 0.02 1 885 322 93 HIS HA H 4.50 0.02 1 886 322 93 HIS HB2 H 2.90 0.02 2 887 322 93 HIS HB3 H 2.49 0.02 2 888 322 93 HIS HD1 H 10.81 0.02 1 889 322 93 HIS HD2 H 6.74 0.02 1 890 322 93 HIS HE1 H 7.55 0.02 1 891 322 93 HIS CA C 55.38 0.3 1 892 322 93 HIS CB C 25.27 0.3 1 893 322 93 HIS CD2 C 112.87 0.3 1 894 322 93 HIS CE1 C 132.70 0.3 1 895 322 93 HIS N N 116.79 0.3 1 896 323 94 GLN H H 7.55 0.02 1 897 323 94 GLN HA H 4.37 0.02 1 898 323 94 GLN HB2 H 1.82 0.02 2 899 323 94 GLN HB3 H 1.39 0.02 2 900 323 94 GLN HE21 H 6.94 0.02 1 901 323 94 GLN HE22 H 6.73 0.02 1 902 323 94 GLN HG2 H 1.61 0.02 1 903 323 94 GLN CA C 54.89 0.3 1 904 323 94 GLN CB C 27.47 0.3 1 905 323 94 GLN CG C 31.72 0.3 1 906 323 94 GLN N N 119.44 0.3 1 907 323 94 GLN NE2 N 108.97 0.3 1 908 324 95 TYR H H 6.72 0.02 1 909 324 95 TYR HA H 4.28 0.02 1 910 324 95 TYR HB2 H 2.44 0.02 2 911 324 95 TYR HB3 H 2.93 0.02 2 912 324 95 TYR HD1 H 7.01 0.02 1 913 324 95 TYR HE1 H 6.62 0.02 1 914 324 95 TYR CA C 55.70 0.3 1 915 324 95 TYR CB C 37.54 0.3 1 916 324 95 TYR CD1 C 127.68 0.3 1 917 324 95 TYR CE1 C 112.40 0.3 1 918 324 95 TYR N N 114.85 0.3 1 919 325 96 ASN H H 7.52 0.02 1 920 325 96 ASN HA H 4.47 0.02 1 921 325 96 ASN HB2 H 1.87 0.02 2 922 325 96 ASN HB3 H 1.42 0.02 2 923 325 96 ASN HD21 H 6.83 0.02 1 924 325 96 ASN HD22 H 6.73 0.02 1 925 325 96 ASN CA C 49.42 0.3 1 926 325 96 ASN CB C 38.70 0.3 1 927 325 96 ASN N N 117.86 0.3 1 928 325 96 ASN ND2 N 117.02 0.3 1 929 326 97 GLY H H 8.66 0.02 1 930 326 97 GLY CA C 43.67 0.3 1 931 326 97 GLY N N 109.82 0.3 1 932 327 98 GLY H H 8.21 0.02 1 933 327 98 GLY HA2 H 4.32 0.02 2 934 327 98 GLY HA3 H 3.69 0.02 2 935 327 98 GLY CA C 43.90 0.3 1 936 327 98 GLY N N 107.36 0.3 1 937 328 99 GLY H H 8.24 0.02 1 938 328 99 GLY HA2 H 4.09 0.02 2 939 328 99 GLY HA3 H 3.51 0.02 2 940 328 99 GLY CA C 42.50 0.3 1 941 328 99 GLY N N 106.54 0.3 1 942 329 100 LEU H H 7.65 0.02 1 943 329 100 LEU HA H 4.14 0.02 1 944 329 100 LEU HB2 H 1.65 0.02 2 945 329 100 LEU HB3 H 1.04 0.02 2 946 329 100 LEU HD1 H 0.05 0.02 1 947 329 100 LEU HD2 H -0.37 0.02 1 948 329 100 LEU HG H 1.06 0.02 1 949 329 100 LEU CA C 51.30 0.3 1 950 329 100 LEU CB C 40.32 0.3 1 951 329 100 LEU CD1 C 21.46 0.3 1 952 329 100 LEU CD2 C 17.74 0.3 1 953 329 100 LEU CG C 24.08 0.3 1 954 329 100 LEU N N 119.15 0.3 1 955 330 101 VAL H H 7.39 0.02 1 956 330 101 VAL HA H 3.79 0.02 1 957 330 101 VAL HB H 2.03 0.02 1 958 330 101 VAL HG1 H 0.78 0.02 1 959 330 101 VAL CA C 60.91 0.3 1 960 330 101 VAL CB C 29.28 0.3 1 961 330 101 VAL CG1 C 18.08 0.3 1 962 330 101 VAL N N 114.69 0.3 1 963 331 102 THR H H 6.93 0.02 1 964 331 102 THR HA H 4.26 0.02 1 965 331 102 THR HB H 3.89 0.02 1 966 331 102 THR HG2 H 1.01 0.02 1 967 331 102 THR CA C 56.88 0.3 1 968 331 102 THR CB C 67.30 0.3 1 969 331 102 THR CG2 C 18.18 0.3 1 970 331 102 THR N N 112.89 0.3 1 971 332 103 ARG H H 7.39 0.02 1 972 332 103 ARG HA H 3.96 0.02 1 973 332 103 ARG HG2 H 1.23 0.02 2 974 332 103 ARG HG3 H 1.07 0.02 2 975 332 103 ARG CA C 53.46 0.3 1 976 332 103 ARG CB C 28.78 0.3 1 977 332 103 ARG CD C 41.34 0.3 1 978 332 103 ARG CG C 24.80 0.3 1 979 332 103 ARG N N 120.11 0.3 1 980 333 104 LEU H H 7.35 0.02 1 981 333 104 LEU HA H 3.61 0.02 1 982 333 104 LEU HB2 H 0.53 0.02 2 983 333 104 LEU HB3 H -1.20 0.02 2 984 333 104 LEU HD1 H -0.01 0.02 1 985 333 104 LEU HD2 H -0.09 0.02 1 986 333 104 LEU HG H 0.94 0.02 1 987 333 104 LEU CA C 50.83 0.3 1 988 333 104 LEU CB C 34.16 0.3 1 989 333 104 LEU CD1 C 18.33 0.3 1 990 333 104 LEU CD2 C 23.41 0.3 1 991 333 104 LEU CG C 22.39 0.3 1 992 333 104 LEU N N 119.49 0.3 1 993 334 105 ARG H H 8.17 0.02 1 994 334 105 ARG HA H 4.11 0.02 1 995 334 105 ARG CA C 55.21 0.3 1 996 334 105 ARG CB C 31.20 0.3 1 997 334 105 ARG CD C 40.56 0.3 1 998 334 105 ARG CG C 24.96 0.3 1 999 334 105 ARG N N 122.17 0.3 1 1000 335 106 TYR H H 7.61 0.02 1 1001 335 106 TYR HA H 5.16 0.02 1 1002 335 106 TYR HB2 H 2.91 0.02 2 1003 335 106 TYR HB3 H 2.46 0.02 2 1004 335 106 TYR HD1 H 6.92 0.02 1 1005 335 106 TYR HE1 H 6.78 0.02 1 1006 335 106 TYR CA C 51.85 0.3 1 1007 335 106 TYR CB C 37.71 0.3 1 1008 335 106 TYR N N 118.13 0.3 1 1009 336 107 PRO HA H 3.49 0.02 1 1010 336 107 PRO HB2 H 1.66 0.02 2 1011 336 107 PRO HB3 H 1.56 0.02 2 1012 336 107 PRO HD2 H 3.69 0.02 2 1013 336 107 PRO HD3 H 3.77 0.02 2 1014 336 107 PRO HG2 H 1.95 0.02 2 1015 336 107 PRO HG3 H 2.13 0.02 2 1016 336 107 PRO CA C 59.54 0.3 1 1017 336 107 PRO CB C 30.01 0.3 1 1018 336 107 PRO CD C 48.22 0.3 1 1019 336 107 PRO CG C 24.65 0.3 1 1020 337 108 VAL H H 8.16 0.02 1 1021 337 108 VAL HA H 3.94 0.02 1 1022 337 108 VAL HB H 1.52 0.02 1 1023 337 108 VAL HG1 H 0.90 0.02 1 1024 337 108 VAL HG2 H 0.56 0.02 1 1025 337 108 VAL CA C 59.35 0.3 1 1026 337 108 VAL CB C 30.66 0.3 1 1027 337 108 VAL CG1 C 20.68 0.3 1 1028 337 108 VAL CG2 C 18.67 0.3 1 1029 337 108 VAL N N 124.75 0.3 1 1030 338 109 CYS H H 8.20 0.02 1 1031 338 109 CYS HA H 4.63 0.02 1 1032 338 109 CYS HB2 H 2.82 0.02 2 1033 338 109 CYS HB3 H 2.70 0.02 2 1034 338 109 CYS CA C 54.76 0.3 1 1035 338 109 CYS CB C 26.09 0.3 1 1036 338 109 CYS N N 124.32 0.3 1 1037 339 110 GLY H H 8.48 0.02 1 1038 339 110 GLY HA2 H 3.91 0.02 2 1039 339 110 GLY HA3 H 3.51 0.02 2 1040 339 110 GLY CA C 42.95 0.3 1 1041 339 110 GLY N N 112.38 0.3 1 1042 340 111 SER H H 7.97 0.02 1 1043 340 111 SER HA H 4.63 0.02 1 1044 340 111 SER HB2 H 3.70 0.02 2 1045 340 111 SER HB3 H 3.65 0.02 2 1046 340 111 SER CA C 53.36 0.3 1 1047 340 111 SER CB C 60.91 0.3 1 1048 340 111 SER N N 116.29 0.3 1 1049 341 112 PRO HA H 4.38 0.02 1 1050 341 112 PRO HB2 H 2.22 0.02 2 1051 341 112 PRO HB3 H 1.86 0.02 2 1052 341 112 PRO HD2 H 3.77 0.02 2 1053 341 112 PRO HD3 H 3.70 0.02 2 1054 341 112 PRO CA C 61.13 0.3 1 1055 341 112 PRO CB C 29.47 0.3 1 1056 341 112 PRO CD C 48.16 0.3 1 1057 341 112 PRO CG C 24.74 0.3 1 1058 342 113 GLY H H 8.34 0.02 1 1059 342 113 GLY HA2 H 3.79 0.02 2 1060 342 113 GLY HA3 H 3.76 0.02 2 1061 342 113 GLY CA C 42.62 0.3 1 1062 342 113 GLY N N 108.86 0.3 1 1063 343 114 ILE H H 7.72 0.02 1 1064 343 114 ILE HA H 3.99 0.02 1 1065 343 114 ILE HB H 1.64 0.02 1 1066 343 114 ILE HD1 H 0.66 0.02 1 1067 343 114 ILE HG12 H 1.16 0.02 2 1068 343 114 ILE HG13 H 0.96 0.02 2 1069 343 114 ILE HG2 H 0.66 0.02 1 1070 343 114 ILE CA C 58.41 0.3 1 1071 343 114 ILE CB C 36.12 0.3 1 1072 343 114 ILE CD1 C 10.28 0.3 1 1073 343 114 ILE CG1 C 24.29 0.3 1 1074 343 114 ILE CG2 C 14.64 0.3 1 1075 343 114 ILE N N 119.25 0.3 1 1076 344 115 HIS H H 8.30 0.02 1 1077 344 115 HIS HA H 4.47 0.02 1 1078 344 115 HIS HB2 H 2.97 0.02 2 1079 344 115 HIS HB3 H 2.91 0.02 2 1080 344 115 HIS HD2 H 6.86 0.02 1 1081 344 115 HIS HE1 H 7.62 0.02 1 1082 344 115 HIS CA C 53.56 0.3 1 1083 344 115 HIS CB C 28.05 0.3 1 1084 344 115 HIS CD2 C 114.37 0.3 1 1085 344 115 HIS CE1 C 132.64 0.3 1 1086 344 115 HIS N N 123.76 0.3 1 1087 345 116 ARG H H 8.08 0.02 1 1088 345 116 ARG HA H 4.22 0.02 1 1089 345 116 ARG HB2 H 1.70 0.02 2 1090 345 116 ARG HB3 H 1.54 0.02 2 1091 345 116 ARG CA C 53.35 0.3 1 1092 345 116 ARG CB C 28.65 0.3 1 1093 345 116 ARG CD C 40.64 0.3 1 1094 345 116 ARG CG C 24.46 0.3 1 1095 345 116 ARG N N 123.77 0.3 1 1096 346 117 ASP H H 7.90 0.02 1 1097 346 117 ASP HA H 4.22 0.02 1 1098 346 117 ASP HB2 H 2.55 0.02 2 1099 346 117 ASP HB3 H 2.39 0.02 2 1100 346 117 ASP CA C 52.92 0.3 1 1101 346 117 ASP CB C 39.62 0.3 1 1102 346 117 ASP N N 126.98 0.3 1 stop_ save_ save_SH3_77%_bound_cs _Saveframe_category assigned_chemical_shifts _Details ; SH3 domain at 77% bound 3.4mM 14N 12C 1.5mM 15N 13C ; loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D 1H-15N TOCSY' (HB)CB(CGCD)HD (HB)CB(CGCDCE)HE '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $SH3_77%_bound stop_ _Sample_conditions_label $isotropic_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Itk_SH3_domain _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 169 1 GLY H H 8.57 0.02 1 2 169 1 GLY CA C 40.91 0.3 1 3 169 1 GLY N N 107.98 0.3 1 4 170 2 SER HA H 4.48 0.02 1 5 170 2 SER CA C 53.34 0.3 1 6 170 2 SER CB C 61.22 0.3 1 7 171 3 PRO HA H 4.28 0.02 1 8 171 3 PRO HB2 H 2.16 0.02 2 9 171 3 PRO HB3 H 1.76 0.02 2 10 171 3 PRO HG2 H 1.89 0.02 2 11 171 3 PRO HG3 H 1.85 0.02 2 12 171 3 PRO C C 174.25 0.3 1 13 171 3 PRO CA C 61.25 0.3 1 14 171 3 PRO CB C 29.41 0.3 1 15 171 3 PRO CD C 48.15 0.3 1 16 171 3 PRO CG C 24.81 0.3 1 17 172 4 GLU H H 8.32 0.02 1 18 172 4 GLU HA H 4.08 0.02 1 19 172 4 GLU HB2 H 1.76 0.02 2 20 172 4 GLU HB3 H 1.92 0.02 2 21 172 4 GLU HG2 H 2.18 0.02 2 22 172 4 GLU HG3 H 2.12 0.02 2 23 172 4 GLU C C 173.56 0.3 1 24 172 4 GLU CA C 54.43 0.3 1 25 172 4 GLU CB C 27.26 0.3 1 26 172 4 GLU CG C 33.70 0.3 1 27 172 4 GLU N N 119.34 0.3 1 28 173 5 GLU H H 8.03 0.02 1 29 173 5 GLU HA H 4.25 0.02 1 30 173 5 GLU HG2 H 2.10 0.02 2 31 173 5 GLU HG3 H 2.07 0.02 2 32 173 5 GLU C C 173.22 0.3 1 33 173 5 GLU CA C 54.17 0.3 1 34 173 5 GLU CB C 28.11 0.3 1 35 173 5 GLU CG C 33.73 0.3 1 36 173 5 GLU N N 120.54 0.3 1 37 174 6 THR H H 8.55 0.02 1 38 174 6 THR HA H 4.27 0.02 1 39 174 6 THR HB H 4.01 0.02 1 40 174 6 THR HG2 H 1.05 0.02 1 41 174 6 THR C C 170.12 0.3 1 42 174 6 THR CA C 59.95 0.3 1 43 174 6 THR CB C 67.50 0.3 1 44 174 6 THR CG2 C 19.17 0.3 1 45 174 6 THR N N 118.97 0.3 1 46 175 7 LEU H H 8.43 0.02 1 47 175 7 LEU HA H 5.06 0.02 1 48 175 7 LEU HB2 H 1.59 0.02 2 49 175 7 LEU HB3 H 1.08 0.02 2 50 175 7 LEU HD1 H 0.63 0.02 1 51 175 7 LEU HD2 H 0.34 0.02 1 52 175 7 LEU HG H 1.42 0.02 1 53 175 7 LEU C C 174.37 0.3 1 54 175 7 LEU CA C 51.34 0.3 1 55 175 7 LEU CB C 41.99 0.3 1 56 175 7 LEU CD1 C 22.95 0.3 1 57 175 7 LEU CD2 C 21.55 0.3 1 58 175 7 LEU CG C 25.09 0.3 1 59 175 7 LEU N N 127.15 0.3 1 60 176 8 VAL H H 9.21 0.02 1 61 176 8 VAL HA H 5.11 0.02 1 62 176 8 VAL HB H 2.02 0.02 1 63 176 8 VAL HG1 H 0.84 0.02 1 64 176 8 VAL HG2 H 0.84 0.02 1 65 176 8 VAL C C 170.85 0.3 1 66 176 8 VAL CA C 55.44 0.3 1 67 176 8 VAL CB C 33.01 0.3 1 68 176 8 VAL CG1 C 18.09 0.3 1 69 176 8 VAL CG2 C 20.76 0.3 1 70 176 8 VAL N N 114.58 0.3 1 71 177 9 ILE H H 9.26 0.02 1 72 177 9 ILE HA H 5.00 0.02 1 73 177 9 ILE HB H 1.47 0.02 1 74 177 9 ILE HD1 H 0.71 0.02 1 75 177 9 ILE HG12 H 1.31 0.02 2 76 177 9 ILE HG13 H 0.94 0.02 2 77 177 9 ILE HG2 H 0.72 0.02 1 78 177 9 ILE C C 173.31 0.3 1 79 177 9 ILE CA C 56.04 0.3 1 80 177 9 ILE CB C 38.73 0.3 1 81 177 9 ILE CD1 C 11.23 0.3 1 82 177 9 ILE CG1 C 25.58 0.3 1 83 177 9 ILE CG2 C 15.03 0.3 1 84 177 9 ILE N N 120.62 0.3 1 85 178 10 ALA H H 8.17 0.02 1 86 178 10 ALA HA H 4.98 0.02 1 87 178 10 ALA HB H 1.58 0.02 1 88 178 10 ALA C C 176.18 0.3 1 89 178 10 ALA CA C 48.68 0.3 1 90 178 10 ALA CB C 17.34 0.3 1 91 178 10 ALA N N 125.40 0.3 1 92 179 11 LEU H H 9.28 0.02 1 93 179 11 LEU HA H 3.89 0.02 1 94 179 11 LEU HB2 H 0.77 0.02 2 95 179 11 LEU HB3 H 0.48 0.02 2 96 179 11 LEU HD1 H 0.61 0.02 1 97 179 11 LEU HD2 H 0.55 0.02 1 98 179 11 LEU HG H 1.23 0.02 1 99 179 11 LEU C C 172.78 0.3 1 100 179 11 LEU CA C 52.83 0.3 1 101 179 11 LEU CB C 41.26 0.3 1 102 179 11 LEU CD1 C 22.61 0.3 1 103 179 11 LEU CD2 C 19.89 0.3 1 104 179 11 LEU CG C 24.03 0.3 1 105 179 11 LEU N N 125.95 0.3 1 106 180 12 TYR H H 7.05 0.02 1 107 180 12 TYR HA H 4.54 0.02 1 108 180 12 TYR HB2 H 2.98 0.02 2 109 180 12 TYR HB3 H 2.24 0.02 2 110 180 12 TYR C C 171.06 0.3 1 111 180 12 TYR CA C 50.73 0.3 1 112 180 12 TYR CB C 40.10 0.3 1 113 180 12 TYR N N 112.08 0.3 1 114 181 13 ASP H H 8.08 0.02 1 115 181 13 ASP HA H 4.48 0.02 1 116 181 13 ASP HB2 H 2.64 0.02 2 117 181 13 ASP HB3 H 2.53 0.02 2 118 181 13 ASP C C 173.22 0.3 1 119 181 13 ASP CA C 51.87 0.3 1 120 181 13 ASP CB C 39.09 0.3 1 121 181 13 ASP N N 117.79 0.3 1 122 182 14 TYR H H 8.63 0.02 1 123 182 14 TYR HA H 4.82 0.02 1 124 182 14 TYR C C 171.11 0.3 1 125 182 14 TYR CA C 54.94 0.3 1 126 182 14 TYR CB C 38.79 0.3 1 127 182 14 TYR N N 121.41 0.3 1 128 183 15 GLN H H 7.88 0.02 1 129 183 15 GLN HA H 4.36 0.02 1 130 183 15 GLN HB2 H 1.74 0.02 2 131 183 15 GLN HB3 H 1.67 0.02 2 132 183 15 GLN HE21 H 7.45 0.02 1 133 183 15 GLN HE22 H 6.67 0.02 1 134 183 15 GLN C C 171.20 0.3 1 135 183 15 GLN CA C 51.63 0.3 1 136 183 15 GLN CB C 26.82 0.3 1 137 183 15 GLN CG C 30.86 0.3 1 138 183 15 GLN N N 125.99 0.3 1 139 183 15 GLN NE2 N 111.94 0.3 1 140 184 16 THR H H 7.78 0.02 1 141 184 16 THR HA H 4.24 0.02 1 142 184 16 THR HB H 3.85 0.02 1 143 184 16 THR HG2 H 0.86 0.02 1 144 184 16 THR C C 169.15 0.3 1 145 184 16 THR CA C 56.90 0.3 1 146 184 16 THR CB C 66.05 0.3 1 147 184 16 THR CG2 C 16.84 0.3 1 148 184 16 THR N N 115.35 0.3 1 149 185 17 ASN H H 8.55 0.02 1 150 185 17 ASN HA H 4.80 0.02 1 151 185 17 ASN HB2 H 2.75 0.02 2 152 185 17 ASN HB3 H 2.54 0.02 2 153 185 17 ASN HD21 H 7.41 0.02 1 154 185 17 ASN HD22 H 6.73 0.02 1 155 185 17 ASN C C 171.88 0.3 1 156 185 17 ASN CA C 49.56 0.3 1 157 185 17 ASN CB C 37.27 0.3 1 158 185 17 ASN N N 122.73 0.3 1 159 185 17 ASN ND2 N 113.01 0.3 1 160 186 18 ASP H H 8.44 0.02 1 161 186 18 ASP HA H 4.72 0.02 1 162 186 18 ASP HB2 H 2.39 0.02 2 163 186 18 ASP HB3 H 2.29 0.02 2 164 186 18 ASP CA C 49.41 0.3 1 165 186 18 ASP CB C 40.48 0.3 1 166 186 18 ASP N N 125.82 0.3 1 167 187 19 PRO HA H 4.41 0.02 1 168 187 19 PRO HB2 H 2.30 0.02 2 169 187 19 PRO HB3 H 1.95 0.02 2 170 187 19 PRO HD2 H 3.87 0.02 2 171 187 19 PRO HD3 H 3.68 0.02 2 172 187 19 PRO C C 174.89 0.3 1 173 187 19 PRO CA C 61.87 0.3 1 174 187 19 PRO CB C 29.79 0.3 1 175 187 19 PRO CD C 48.70 0.3 1 176 187 19 PRO CG C 24.52 0.3 1 177 188 20 GLN H H 8.80 0.02 1 178 188 20 GLN HA H 4.47 0.02 1 179 188 20 GLN HB2 H 2.22 0.02 2 180 188 20 GLN HB3 H 1.99 0.02 2 181 188 20 GLN HE21 H 7.57 0.02 1 182 188 20 GLN HE22 H 6.73 0.02 1 183 188 20 GLN C C 174.07 0.3 1 184 188 20 GLN CA C 53.45 0.3 1 185 188 20 GLN CB C 27.17 0.3 1 186 188 20 GLN CG C 32.26 0.3 1 187 188 20 GLN N N 115.80 0.3 1 188 188 20 GLN NE2 N 112.34 0.3 1 189 189 21 GLU H H 7.89 0.02 1 190 189 21 GLU HA H 5.34 0.02 1 191 189 21 GLU HB2 H 2.40 0.02 2 192 189 21 GLU HB3 H 2.17 0.02 2 193 189 21 GLU C C 171.58 0.3 1 194 189 21 GLU CA C 52.40 0.3 1 195 189 21 GLU CB C 31.19 0.3 1 196 189 21 GLU CG C 34.44 0.3 1 197 189 21 GLU N N 120.42 0.3 1 198 190 22 LEU H H 8.05 0.02 1 199 190 22 LEU HA H 4.36 0.02 1 200 190 22 LEU HB2 H 1.29 0.02 2 201 190 22 LEU HB3 H 0.48 0.02 2 202 190 22 LEU HD1 H 0.71 0.02 1 203 190 22 LEU HD2 H 0.66 0.02 1 204 190 22 LEU HG H 1.70 0.02 1 205 190 22 LEU C C 170.88 0.3 1 206 190 22 LEU CA C 50.44 0.3 1 207 190 22 LEU CB C 42.94 0.3 1 208 190 22 LEU CD1 C 22.16 0.3 1 209 190 22 LEU CD2 C 24.44 0.3 1 210 190 22 LEU CG C 23.29 0.3 1 211 190 22 LEU N N 122.97 0.3 1 212 191 23 ALA H H 7.78 0.02 1 213 191 23 ALA HA H 4.30 0.02 1 214 191 23 ALA HB H 1.34 0.02 1 215 191 23 ALA C C 174.83 0.3 1 216 191 23 ALA CA C 49.65 0.3 1 217 191 23 ALA CB C 16.33 0.3 1 218 191 23 ALA N N 124.71 0.3 1 219 192 24 LEU H H 8.54 0.02 1 220 192 24 LEU HA H 4.93 0.02 1 221 192 24 LEU HB2 H 1.89 0.02 2 222 192 24 LEU HB3 H 1.13 0.02 2 223 192 24 LEU HD1 H 0.56 0.02 1 224 192 24 LEU HD2 H -0.10 0.02 1 225 192 24 LEU HG H 1.71 0.02 1 226 192 24 LEU C C 175.04 0.3 1 227 192 24 LEU CA C 50.00 0.3 1 228 192 24 LEU CB C 42.37 0.3 1 229 192 24 LEU CD1 C 23.35 0.3 1 230 192 24 LEU CD2 C 18.46 0.3 1 231 192 24 LEU CG C 23.94 0.3 1 232 192 24 LEU N N 117.07 0.3 1 233 193 25 ARG H H 8.23 0.02 1 234 193 25 ARG HA H 4.84 0.02 1 235 193 25 ARG HB2 H 1.70 0.02 2 236 193 25 ARG HB3 H 1.57 0.02 2 237 193 25 ARG HG2 H 1.51 0.02 2 238 193 25 ARG HG3 H 1.56 0.02 2 239 193 25 ARG C C 171.47 0.3 1 240 193 25 ARG CA C 51.00 0.3 1 241 193 25 ARG CB C 29.93 0.3 1 242 193 25 ARG CD C 40.57 0.3 1 243 193 25 ARG CG C 24.67 0.3 1 244 193 25 ARG N N 123.48 0.3 1 245 193 25 ARG NH1 N 85.20 0.3 1 246 194 26 CYS H H 8.85 0.02 1 247 194 26 CYS HA H 3.26 0.02 1 248 194 26 CYS C C 172.08 0.3 1 249 194 26 CYS CA C 58.80 0.3 1 250 194 26 CYS CB C 24.00 0.3 1 251 194 26 CYS N N 122.99 0.3 1 252 195 27 ASP H H 8.89 0.02 1 253 195 27 ASP HA H 4.14 0.02 1 254 195 27 ASP HB2 H 3.14 0.02 2 255 195 27 ASP HB3 H 2.71 0.02 2 256 195 27 ASP C C 172.46 0.3 1 257 195 27 ASP CA C 55.06 0.3 1 258 195 27 ASP CB C 37.07 0.3 1 259 195 27 ASP N N 120.59 0.3 1 260 196 28 GLU H H 8.28 0.02 1 261 196 28 GLU HA H 4.18 0.02 1 262 196 28 GLU C C 170.88 0.3 1 263 196 28 GLU CA C 54.05 0.3 1 264 196 28 GLU CB C 27.26 0.3 1 265 196 28 GLU CG C 34.46 0.3 1 266 196 28 GLU N N 122.55 0.3 1 267 197 29 GLU H H 7.75 0.02 1 268 197 29 GLU HA H 5.05 0.02 1 269 197 29 GLU HG2 H 2.07 0.02 2 270 197 29 GLU HG3 H 1.85 0.02 2 271 197 29 GLU C C 172.34 0.3 1 272 197 29 GLU CA C 51.66 0.3 1 273 197 29 GLU CB C 29.81 0.3 1 274 197 29 GLU CG C 33.95 0.3 1 275 197 29 GLU N N 119.29 0.3 1 276 198 30 TYR H H 9.10 0.02 1 277 198 30 TYR HA H 4.40 0.02 1 278 198 30 TYR HB2 H 2.68 0.02 2 279 198 30 TYR HB3 H 2.28 0.02 2 280 198 30 TYR C C 171.55 0.3 1 281 198 30 TYR CA C 53.85 0.3 1 282 198 30 TYR CB C 39.43 0.3 1 283 198 30 TYR N N 119.14 0.3 1 284 199 31 TYR H H 9.21 0.02 1 285 199 31 TYR HA H 4.82 0.02 1 286 199 31 TYR HB2 H 2.89 0.02 2 287 199 31 TYR HB3 H 2.70 0.02 2 288 199 31 TYR C C 173.49 0.3 1 289 199 31 TYR CA C 54.93 0.3 1 290 199 31 TYR CB C 36.36 0.3 1 291 199 31 TYR N N 119.55 0.3 1 292 200 32 LEU H H 8.78 0.02 1 293 200 32 LEU HA H 4.32 0.02 1 294 200 32 LEU HB2 H 1.75 0.02 2 295 200 32 LEU HB3 H 1.01 0.02 2 296 200 32 LEU HD1 H 0.17 0.02 1 297 200 32 LEU HD2 H 0.38 0.02 1 298 200 32 LEU HG H 0.99 0.02 1 299 200 32 LEU C C 172.58 0.3 1 300 200 32 LEU CA C 52.21 0.3 1 301 200 32 LEU CB C 40.01 0.3 1 302 200 32 LEU CD1 C 22.38 0.3 1 303 200 32 LEU CD2 C 21.37 0.3 1 304 200 32 LEU CG C 24.33 0.3 1 305 200 32 LEU N N 124.64 0.3 1 306 201 33 LEU H H 8.78 0.02 1 307 201 33 LEU HA H 4.38 0.02 1 308 201 33 LEU HB2 H 1.33 0.02 2 309 201 33 LEU HB3 H 1.16 0.02 2 310 201 33 LEU HD1 H 0.62 0.02 1 311 201 33 LEU HD2 H 0.59 0.02 1 312 201 33 LEU HG H 1.39 0.02 1 313 201 33 LEU C C 174.86 0.3 1 314 201 33 LEU CA C 52.88 0.3 1 315 201 33 LEU CB C 39.77 0.3 1 316 201 33 LEU CD1 C 23.32 0.3 1 317 201 33 LEU CD2 C 19.27 0.3 1 318 201 33 LEU CG C 24.45 0.3 1 319 201 33 LEU N N 127.46 0.3 1 320 202 34 ASP H H 7.42 0.02 1 321 202 34 ASP HA H 4.67 0.02 1 322 202 34 ASP C C 172.40 0.3 1 323 202 34 ASP CA C 52.10 0.3 1 324 202 34 ASP CB C 40.81 0.3 1 325 202 34 ASP N N 114.90 0.3 1 326 203 35 SER H H 9.02 0.02 1 327 203 35 SER HA H 4.26 0.02 1 328 203 35 SER HB2 H 3.19 0.02 2 329 203 35 SER HB3 H 2.15 0.02 2 330 203 35 SER C C 171.38 0.3 1 331 203 35 SER CA C 54.28 0.3 1 332 203 35 SER CB C 59.71 0.3 1 333 203 35 SER N N 123.91 0.3 1 334 204 36 SER H H 8.53 0.02 1 335 204 36 SER HA H 3.98 0.02 1 336 204 36 SER HB2 H 3.88 0.02 2 337 204 36 SER HB3 H 3.85 0.02 2 338 204 36 SER C C 172.84 0.3 1 339 204 36 SER CA C 59.36 0.3 1 340 204 36 SER CB C 60.71 0.3 1 341 204 36 SER N N 118.78 0.3 1 342 205 37 GLU H H 8.82 0.02 1 343 205 37 GLU HA H 4.56 0.02 1 344 205 37 GLU HG2 H 2.38 0.02 2 345 205 37 GLU HG3 H 2.27 0.02 2 346 205 37 GLU C C 173.90 0.3 1 347 205 37 GLU CA C 52.94 0.3 1 348 205 37 GLU CB C 27.15 0.3 1 349 205 37 GLU CG C 34.09 0.3 1 350 205 37 GLU N N 122.89 0.3 1 351 206 38 ILE H H 8.15 0.02 1 352 206 38 ILE HA H 3.76 0.02 1 353 206 38 ILE HB H 1.51 0.02 1 354 206 38 ILE HD1 H 0.73 0.02 1 355 206 38 ILE HG12 H 1.34 0.02 2 356 206 38 ILE HG13 H 1.02 0.02 2 357 206 38 ILE HG2 H 0.22 0.02 1 358 206 38 ILE C C 176.06 0.3 1 359 206 38 ILE CA C 62.05 0.3 1 360 206 38 ILE CB C 35.42 0.3 1 361 206 38 ILE CD1 C 9.91 0.3 1 362 206 38 ILE CG1 C 25.11 0.3 1 363 206 38 ILE CG2 C 13.77 0.3 1 364 206 38 ILE N N 116.81 0.3 1 365 207 39 HIS H H 8.44 0.02 1 366 207 39 HIS HA H 4.15 0.02 1 367 207 39 HIS HB2 H 2.94 0.02 2 368 207 39 HIS HB3 H 2.78 0.02 2 369 207 39 HIS HD1 H 6.62 0.02 1 370 207 39 HIS HD2 H 6.77 0.02 1 371 207 39 HIS HE1 H 7.57 0.02 1 372 207 39 HIS C C 173.02 0.3 1 373 207 39 HIS CA C 55.69 0.3 1 374 207 39 HIS CB C 29.14 0.3 1 375 207 39 HIS CD2 C 117.92 0.3 1 376 207 39 HIS CE1 C 135.93 0.3 1 377 207 39 HIS N N 116.60 0.3 1 378 208 40 TRP H H 7.10 0.02 1 379 208 40 TRP HA H 4.81 0.02 1 380 208 40 TRP HB2 H 2.86 0.02 2 381 208 40 TRP HB3 H 2.68 0.02 2 382 208 40 TRP HD1 H 7.03 0.02 1 383 208 40 TRP HE1 H 10.27 0.02 1 384 208 40 TRP HE3 H 6.90 0.02 1 385 208 40 TRP HH2 H 7.08 0.02 1 386 208 40 TRP HZ2 H 7.27 0.02 1 387 208 40 TRP HZ3 H 6.48 0.02 1 388 208 40 TRP C C 171.20 0.3 1 389 208 40 TRP CA C 53.66 0.3 1 390 208 40 TRP CB C 29.83 0.3 1 391 208 40 TRP CD1 C 124.72 0.3 1 392 208 40 TRP CE3 C 115.99 0.3 1 393 208 40 TRP CH2 C 122.36 0.3 1 394 208 40 TRP CZ2 C 111.96 0.3 1 395 208 40 TRP CZ3 C 118.22 0.3 1 396 208 40 TRP N N 119.39 0.3 1 397 208 40 TRP NE1 N 128.69 0.3 1 398 209 41 TRP H H 9.27 0.02 1 399 209 41 TRP HA H 5.39 0.02 1 400 209 41 TRP HB2 H 2.86 0.02 2 401 209 41 TRP HB3 H 2.67 0.02 2 402 209 41 TRP HD1 H 7.19 0.02 1 403 209 41 TRP HE1 H 9.65 0.02 1 404 209 41 TRP HE3 H 7.00 0.02 1 405 209 41 TRP HH2 H 7.08 0.02 1 406 209 41 TRP HZ2 H 7.43 0.02 1 407 209 41 TRP HZ3 H 6.60 0.02 1 408 209 41 TRP C C 172.02 0.3 1 409 209 41 TRP CA C 50.60 0.3 1 410 209 41 TRP CB C 29.62 0.3 1 411 209 41 TRP CD1 C 121.21 0.3 1 412 209 41 TRP CE3 C 117.63 0.3 1 413 209 41 TRP CH2 C 122.02 0.3 1 414 209 41 TRP CZ2 C 111.84 0.3 1 415 209 41 TRP CZ3 C 118.21 0.3 1 416 209 41 TRP N N 123.79 0.3 1 417 209 41 TRP NE1 N 128.46 0.3 1 418 210 42 ARG H H 8.80 0.02 1 419 210 42 ARG HA H 4.42 0.02 1 420 210 42 ARG HB2 H 1.62 0.02 2 421 210 42 ARG HB3 H 1.22 0.02 2 422 210 42 ARG HG2 H 1.00 0.02 2 423 210 42 ARG HG3 H 0.74 0.02 2 424 210 42 ARG C C 172.58 0.3 1 425 210 42 ARG CA C 53.18 0.3 1 426 210 42 ARG CB C 29.28 0.3 1 427 210 42 ARG CD C 40.33 0.3 1 428 210 42 ARG CG C 25.80 0.3 1 429 210 42 ARG N N 123.29 0.3 1 430 210 42 ARG NH1 N 83.17 0.3 1 431 211 43 VAL H H 8.89 0.02 1 432 211 43 VAL HA H 5.36 0.02 1 433 211 43 VAL HB H 2.01 0.02 1 434 211 43 VAL HG1 H 0.75 0.02 1 435 211 43 VAL HG2 H 0.56 0.02 1 436 211 43 VAL C C 170.44 0.3 1 437 211 43 VAL CA C 56.19 0.3 1 438 211 43 VAL CB C 34.09 0.3 1 439 211 43 VAL CG1 C 20.18 0.3 1 440 211 43 VAL CG2 C 16.32 0.3 1 441 211 43 VAL N N 121.46 0.3 1 442 212 44 GLN H H 8.91 0.02 1 443 212 44 GLN HA H 5.62 0.02 1 444 212 44 GLN HB2 H 2.11 0.02 2 445 212 44 GLN HB3 H 1.88 0.02 2 446 212 44 GLN HE21 H 7.58 0.02 1 447 212 44 GLN HE22 H 6.59 0.02 1 448 212 44 GLN HG2 H 2.76 0.02 2 449 212 44 GLN HG3 H 2.04 0.02 2 450 212 44 GLN C C 172.90 0.3 1 451 212 44 GLN CA C 50.83 0.3 1 452 212 44 GLN CB C 32.45 0.3 1 453 212 44 GLN CG C 31.60 0.3 1 454 212 44 GLN N N 119.22 0.3 1 455 212 44 GLN NE2 N 111.64 0.3 1 456 213 45 ASP H H 9.17 0.02 1 457 213 45 ASP HA H 4.97 0.02 1 458 213 45 ASP HB2 H 3.52 0.02 2 459 213 45 ASP HB3 H 2.88 0.02 2 460 213 45 ASP C C 175.51 0.3 1 461 213 45 ASP CA C 49.92 0.3 1 462 213 45 ASP CB C 40.39 0.3 1 463 213 45 ASP N N 125.57 0.3 1 464 214 46 LYS H H 8.86 0.02 1 465 214 46 LYS HA H 4.10 0.02 1 466 214 46 LYS HB2 H 1.89 0.02 2 467 214 46 LYS HB3 H 1.71 0.02 2 468 214 46 LYS C C 174.13 0.3 1 469 214 46 LYS CA C 55.74 0.3 1 470 214 46 LYS CB C 28.87 0.3 1 471 214 46 LYS CD C 26.47 0.3 1 472 214 46 LYS CE C 39.26 0.3 1 473 214 46 LYS CG C 22.39 0.3 1 474 214 46 LYS N N 117.28 0.3 1 475 215 47 ASN H H 8.24 0.02 1 476 215 47 ASN HA H 4.80 0.02 1 477 215 47 ASN HB2 H 2.76 0.02 2 478 215 47 ASN HB3 H 2.55 0.02 2 479 215 47 ASN HD21 H 7.73 0.02 1 480 215 47 ASN HD22 H 6.90 0.02 1 481 215 47 ASN C C 172.46 0.3 1 482 215 47 ASN CA C 50.40 0.3 1 483 215 47 ASN CB C 37.10 0.3 1 484 215 47 ASN N N 117.03 0.3 1 485 215 47 ASN ND2 N 114.46 0.3 1 486 216 48 GLY H H 7.96 0.02 1 487 216 48 GLY HA2 H 4.10 0.02 2 488 216 48 GLY HA3 H 3.41 0.02 2 489 216 48 GLY C C 171.67 0.3 1 490 216 48 GLY CA C 42.75 0.3 1 491 216 48 GLY N N 107.55 0.3 1 492 217 49 HIS H H 8.49 0.02 1 493 217 49 HIS HA H 4.59 0.02 1 494 217 49 HIS HB2 H 3.21 0.02 2 495 217 49 HIS HB3 H 3.07 0.02 2 496 217 49 HIS HD1 H 7.69 0.02 1 497 217 49 HIS HD2 H 7.16 0.02 1 498 217 49 HIS HE1 H 8.06 0.02 1 499 217 49 HIS C C 171.14 0.3 1 500 217 49 HIS CA C 53.48 0.3 1 501 217 49 HIS CB C 26.84 0.3 1 502 217 49 HIS CD2 C 117.56 0.3 1 503 217 49 HIS CE1 C 134.25 0.3 1 504 217 49 HIS N N 123.11 0.3 1 505 218 50 GLU H H 8.60 0.02 1 506 218 50 GLU HA H 5.68 0.02 1 507 218 50 GLU HB2 H 1.85 0.02 2 508 218 50 GLU HB3 H 1.72 0.02 2 509 218 50 GLU C C 173.37 0.3 1 510 218 50 GLU CA C 51.36 0.3 1 511 218 50 GLU CB C 32.05 0.3 1 512 218 50 GLU CG C 33.54 0.3 1 513 218 50 GLU N N 120.32 0.3 1 514 219 51 GLY H H 8.50 0.02 1 515 219 51 GLY HA2 H 3.81 0.02 2 516 219 51 GLY HA3 H 3.65 0.02 2 517 219 51 GLY C C 167.98 0.3 1 518 219 51 GLY CA C 42.69 0.3 1 519 219 51 GLY N N 106.29 0.3 1 520 220 52 TYR H H 8.82 0.02 1 521 220 52 TYR HA H 5.22 0.02 1 522 220 52 TYR HB2 H 2.85 0.02 2 523 220 52 TYR HB3 H 2.35 0.02 2 524 220 52 TYR C C 172.61 0.3 1 525 220 52 TYR CA C 56.52 0.3 1 526 220 52 TYR CB C 38.57 0.3 1 527 220 52 TYR N N 118.14 0.3 1 528 221 53 ALA H H 9.36 0.02 1 529 221 53 ALA HA H 4.75 0.02 1 530 221 53 ALA HB H 1.08 0.02 1 531 221 53 ALA CA C 47.01 0.3 1 532 221 53 ALA CB C 18.81 0.3 1 533 221 53 ALA N N 122.38 0.3 1 534 222 54 PRO HA H 3.36 0.02 1 535 222 54 PRO HB2 H 1.06 0.02 2 536 222 54 PRO HB3 H 1.03 0.02 2 537 222 54 PRO HD2 H 2.25 0.02 2 538 222 54 PRO HD3 H 1.99 0.02 2 539 222 54 PRO HG2 H 0.21 0.02 2 540 222 54 PRO HG3 H 0.18 0.02 2 541 222 54 PRO C C 175.57 0.3 1 542 222 54 PRO CA C 58.95 0.3 1 543 222 54 PRO CB C 28.14 0.3 1 544 222 54 PRO CD C 46.72 0.3 1 545 222 54 PRO CG C 24.39 0.3 1 546 223 55 SER H H 7.52 0.02 1 547 223 55 SER HA H 2.61 0.02 1 548 223 55 SER HB2 H 1.76 0.02 2 549 223 55 SER HB3 H 1.58 0.02 2 550 223 55 SER C C 173.66 0.3 1 551 223 55 SER CA C 57.51 0.3 1 552 223 55 SER CB C 57.45 0.3 1 553 223 55 SER N N 121.83 0.3 1 554 224 56 SER H H 8.11 0.02 1 555 224 56 SER HA H 3.99 0.02 1 556 224 56 SER HB2 H 3.73 0.02 2 557 224 56 SER HB3 H 3.80 0.02 2 558 224 56 SER C C 172.67 0.3 1 559 224 56 SER CA C 57.61 0.3 1 560 224 56 SER CB C 60.27 0.3 1 561 224 56 SER N N 115.29 0.3 1 562 225 57 TYR H H 7.40 0.02 1 563 225 57 TYR HA H 4.44 0.02 1 564 225 57 TYR HB2 H 3.10 0.02 2 565 225 57 TYR HB3 H 2.80 0.02 2 566 225 57 TYR C C 171.35 0.3 1 567 225 57 TYR CA C 55.16 0.3 1 568 225 57 TYR CB C 35.60 0.3 1 569 225 57 TYR N N 121.55 0.3 1 570 226 58 LEU H H 7.33 0.02 1 571 226 58 LEU HA H 5.24 0.02 1 572 226 58 LEU HB2 H 1.63 0.02 2 573 226 58 LEU HB3 H 1.06 0.02 2 574 226 58 LEU HD1 H 0.62 0.02 1 575 226 58 LEU HD2 H 0.56 0.02 1 576 226 58 LEU HG H 1.28 0.02 1 577 226 58 LEU C C 172.26 0.3 1 578 226 58 LEU CA C 51.25 0.3 1 579 226 58 LEU CB C 44.76 0.3 1 580 226 58 LEU CD1 C 25.09 0.3 1 581 226 58 LEU CD2 C 20.55 0.3 1 582 226 58 LEU CG C 23.34 0.3 1 583 226 58 LEU N N 120.81 0.3 1 584 227 59 VAL H H 8.50 0.02 1 585 227 59 VAL HA H 4.59 0.02 1 586 227 59 VAL HB H 1.94 0.02 1 587 227 59 VAL HG1 H 0.93 0.02 1 588 227 59 VAL HG2 H 0.80 0.02 1 589 227 59 VAL C C 171.70 0.3 1 590 227 59 VAL CA C 56.85 0.3 1 591 227 59 VAL CB C 33.19 0.3 1 592 227 59 VAL CG1 C 18.10 0.3 1 593 227 59 VAL CG2 C 18.26 0.3 1 594 227 59 VAL N N 115.55 0.3 1 595 228 60 GLU H H 8.91 0.02 1 596 228 60 GLU HA H 4.30 0.02 1 597 228 60 GLU HG2 H 2.19 0.02 2 598 228 60 GLU HG3 H 2.08 0.02 2 599 228 60 GLU C C 173.57 0.3 1 600 228 60 GLU CA C 55.28 0.3 1 601 228 60 GLU CB C 27.61 0.3 1 602 228 60 GLU CG C 34.37 0.3 1 603 228 60 GLU N N 124.94 0.3 1 604 229 61 LYS H H 8.31 0.02 1 605 229 61 LYS HA H 4.07 0.02 1 606 229 61 LYS HB2 H 1.67 0.02 2 607 229 61 LYS HB3 H 1.26 0.02 2 608 229 61 LYS HD2 H 1.45 0.02 2 609 229 61 LYS HD3 H 1.42 0.02 2 610 229 61 LYS HE2 H 2.80 0.02 2 611 229 61 LYS HE3 H 2.76 0.02 2 612 229 61 LYS C C 173.40 0.3 1 613 229 61 LYS CA C 54.22 0.3 1 614 229 61 LYS CB C 31.39 0.3 1 615 229 61 LYS CD C 27.44 0.3 1 616 229 61 LYS CE C 39.58 0.3 1 617 229 61 LYS CG C 22.68 0.3 1 618 229 61 LYS N N 125.78 0.3 1 619 230 62 SER H H 8.55 0.02 1 620 230 62 SER HA H 4.67 0.02 1 621 230 62 SER HB2 H 3.79 0.02 2 622 230 62 SER HB3 H 3.72 0.02 2 623 230 62 SER CA C 53.68 0.3 1 624 230 62 SER CB C 60.67 0.3 1 625 230 62 SER N N 121.05 0.3 1 626 231 63 PRO HA H 4.35 0.02 1 627 231 63 PRO HB2 H 2.14 0.02 2 628 231 63 PRO HB3 H 1.89 0.02 2 629 231 63 PRO HD2 H 3.63 0.02 2 630 231 63 PRO HD3 H 3.59 0.02 2 631 231 63 PRO C C 173.19 0.3 1 632 231 63 PRO CA C 60.82 0.3 1 633 231 63 PRO CB C 29.42 0.3 1 634 231 63 PRO CD C 48.10 0.3 1 635 231 63 PRO CG C 24.53 0.3 1 636 232 64 ASN H H 7.91 0.02 1 637 232 64 ASN HA H 4.32 0.02 1 638 232 64 ASN HB2 H 2.63 0.02 2 639 232 64 ASN HB3 H 2.53 0.02 2 640 232 64 ASN HD21 H 7.48 0.02 1 641 232 64 ASN HD22 H 6.77 0.02 1 642 232 64 ASN CA C 52.43 0.3 1 643 232 64 ASN CB C 37.74 0.3 1 644 232 64 ASN N N 123.77 0.3 1 645 232 64 ASN ND2 N 112.83 0.3 1 stop_ save_