data_17680 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Helix-RING domain in the Tyr363 phosphorylated form. ; _BMRB_accession_number 17680 _BMRB_flat_file_name bmr17680.str _Entry_type original _Submission_date 2011-06-01 _Accession_date 2011-06-01 _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 Kumeta Hiroyuki . . 2 Kobashigawa Yoshihiro . . 3 Inagaki Fuyuhiko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 483 "13C chemical shifts" 351 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-22 original author . stop_ _Original_release_date 2012-02-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Autoinhibition and phosphorylation-induced activation mechanisms of human cancer and autoimmune disease-related E3 protein Cbl-b.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22158902 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kobashigawa Yoshihiro . . 2 Tomitaka Akira . . 3 Kumeta Hiroyuki . . 4 Noda Nobuo N. . 5 Yamaguchi Masaya . . 6 Inagaki Fuyuhiko . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 108 _Journal_issue 51 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 20579 _Page_last 20584 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CBLB-pY-H-RING _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CBLB-pY-H-RING $CBLB-pY-H-RING Zinc_1 $ZN Zinc_2 $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CBLB-pY-H-RING _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CBLB-pY-H-RING _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; GPHMGSDHIKVTQEQYELXC EMGSTFQLCKICAENDKDVK IEPCGHLMCTSCLTAWQESD GQGCPFCRCEIKGTEPIIVD PF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 345 GLY 2 346 PRO 3 347 HIS 4 348 MET 5 349 GLY 6 350 SER 7 351 ASP 8 352 HIS 9 353 ILE 10 354 LYS 11 355 VAL 12 356 THR 13 357 GLN 14 358 GLU 15 359 GLN 16 360 TYR 17 361 GLU 18 362 LEU 19 363 PTR 20 364 CYS 21 365 GLU 22 366 MET 23 367 GLY 24 368 SER 25 369 THR 26 370 PHE 27 371 GLN 28 372 LEU 29 373 CYS 30 374 LYS 31 375 ILE 32 376 CYS 33 377 ALA 34 378 GLU 35 379 ASN 36 380 ASP 37 381 LYS 38 382 ASP 39 383 VAL 40 384 LYS 41 385 ILE 42 386 GLU 43 387 PRO 44 388 CYS 45 389 GLY 46 390 HIS 47 391 LEU 48 392 MET 49 393 CYS 50 394 THR 51 395 SER 52 396 CYS 53 397 LEU 54 398 THR 55 399 ALA 56 400 TRP 57 401 GLN 58 402 GLU 59 403 SER 60 404 ASP 61 405 GLY 62 406 GLN 63 407 GLY 64 408 CYS 65 409 PRO 66 410 PHE 67 411 CYS 68 412 ARG 69 413 CYS 70 414 GLU 71 415 ILE 72 416 LYS 73 417 GLY 74 418 THR 75 419 GLU 76 420 PRO 77 421 ILE 78 422 ILE 79 423 VAL 80 424 ASP 81 425 PRO 82 426 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LDR "Solution Structure Of Helix-ring Domain Of Cbl-b In The Tyr363 Phosphorylated Form" 100.00 82 100.00 100.00 1.31e-51 EMBL CAF97501 "unnamed protein product [Tetraodon nigroviridis]" 62.20 939 98.04 98.04 9.07e-27 GB AAB09292 "cbl-b truncated form 1 [Homo sapiens]" 92.68 810 98.68 98.68 3.32e-44 GB AAB09293 "cbl-b truncated form 2 [Homo sapiens]" 92.68 770 98.68 98.68 3.02e-44 GB AAH70806 "MGC83879 protein [Xenopus laevis]" 92.68 764 97.37 98.68 4.59e-44 GB EAW79751 "Cas-Br-M (murine) ecotropic retroviral transforming sequence b, isoform CRA_a [Homo sapiens]" 92.68 810 98.68 98.68 3.39e-44 GB EAW79752 "Cas-Br-M (murine) ecotropic retroviral transforming sequence b, isoform CRA_b [Homo sapiens]" 92.68 770 98.68 98.68 3.18e-44 REF NP_001084790 "E3 ubiquitin-protein ligase CBL-B-B [Xenopus laevis]" 92.68 764 97.37 98.68 4.59e-44 REF XP_004593274 "PREDICTED: E3 ubiquitin-protein ligase CBL-B isoform X2 [Ochotona princeps]" 92.68 939 98.68 98.68 4.17e-44 REF XP_005465932 "PREDICTED: E3 ubiquitin-protein ligase CBL-B-B-like [Oreochromis niloticus]" 92.68 966 97.37 98.68 6.41e-44 REF XP_005466101 "PREDICTED: E3 ubiquitin-protein ligase CBL-B [Oreochromis niloticus]" 92.68 975 97.37 98.68 6.65e-44 REF XP_005466102 "PREDICTED: E3 ubiquitin-protein ligase CBL-B [Oreochromis niloticus]" 92.68 975 97.37 98.68 6.65e-44 SP Q6NRE7 "RecName: Full=E3 ubiquitin-protein ligase CBL-B-B; AltName: Full=SH3-binding protein CBL-B-B; AltName: Full=Signal transduction" 92.68 764 97.37 98.68 4.59e-44 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PTR _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common O-PHOSPHOTYROSINE _BMRB_code . _PDB_code PTR _Standard_residue_derivative . _Molecular_mass 261.168 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 6 16:10:06 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HO2P HO2P H . 0 . ? HO3P HO3P H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HO2P ? ? SING O3P HO3P ? ? stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 2 09:48:05 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CBLB-pY-H-RING Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $CBLB-pY-H-RING 'recombinant technology' . Escherichia coli . pGBHPS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CBLB-pY-H-RING 0.4 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5.2 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.111 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_RNMRTK _Saveframe_category software _Name RNMRTK _Version 3 loop_ _Vendor _Address _Electronic_address Hock . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)HA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)HA' _Sample_label $sample_1 save_ save_2D_HbCbCgCdHd_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HbCbCgCdHd' _Sample_label $sample_1 save_ save_2D_HbCbCgCdCeHe_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HbCbCgCdCeHe' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_aromatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.3 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CBLB-pY-H-RING _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 1 345 1 GLY HA2 H 3.974 0.01 2 2 345 1 GLY HA3 H 3.974 0.01 2 3 345 1 GLY CA C 43.357 0.1 1 4 346 2 PRO HA H 4.441 0.01 1 5 346 2 PRO HB2 H 2.252 0.01 2 6 346 2 PRO HB3 H 1.842 0.01 2 7 346 2 PRO HG2 H 1.934 0.01 2 8 346 2 PRO HG3 H 1.997 0.01 2 9 346 2 PRO HD2 H 3.552 0.01 2 10 346 2 PRO HD3 H 3.552 0.01 2 11 346 2 PRO C C 176.556 0.1 1 12 346 2 PRO CA C 63.014 0.1 1 13 346 2 PRO CB C 32.327 0.1 1 14 346 2 PRO CG C 26.985 0.1 1 15 346 2 PRO CD C 49.632 0.1 1 16 347 3 HIS H H 8.640 0.01 1 17 347 3 HIS HA H 4.645 0.01 1 18 347 3 HIS HB2 H 3.157 0.01 2 19 347 3 HIS HB3 H 3.185 0.01 2 20 347 3 HIS HD2 H 7.194 0.01 1 21 347 3 HIS HE1 H 8.235 0.01 1 22 347 3 HIS C C 174.925 0.1 1 23 347 3 HIS CA C 55.873 0.1 1 24 347 3 HIS CB C 29.790 0.1 1 25 347 3 HIS CD2 C 120.474 0.1 1 26 347 3 HIS CE1 C 137.557 0.1 1 27 347 3 HIS N N 119.756 0.1 1 28 348 4 MET H H 8.491 0.01 1 29 348 4 MET HA H 4.493 0.01 1 30 348 4 MET HB2 H 1.979 0.01 2 31 348 4 MET HB3 H 2.086 0.01 2 32 348 4 MET HG2 H 2.490 0.01 2 33 348 4 MET HG3 H 2.576 0.01 2 34 348 4 MET HE H 2.075 0.01 1 35 348 4 MET C C 176.463 0.1 1 36 348 4 MET CA C 55.532 0.1 1 37 348 4 MET CB C 32.827 0.1 1 38 348 4 MET CG C 31.887 0.1 1 39 348 4 MET CE C 16.873 0.1 1 40 348 4 MET N N 122.656 0.1 1 41 349 5 GLY H H 8.471 0.01 1 42 349 5 GLY HA2 H 3.995 0.01 2 43 349 5 GLY HA3 H 3.995 0.01 2 44 349 5 GLY C C 173.953 0.1 1 45 349 5 GLY CA C 45.190 0.1 1 46 349 5 GLY N N 110.488 0.1 1 47 350 6 SER H H 8.159 0.01 1 48 350 6 SER HA H 4.471 0.01 1 49 350 6 SER HB2 H 3.675 0.01 2 50 350 6 SER HB3 H 3.675 0.01 2 51 350 6 SER C C 173.866 0.1 1 52 350 6 SER CA C 58.451 0.1 1 53 350 6 SER CB C 63.951 0.1 1 54 350 6 SER N N 115.820 0.1 1 55 351 7 ASP H H 8.604 0.01 1 56 351 7 ASP HA H 4.692 0.01 1 57 351 7 ASP HB2 H 2.642 0.01 2 58 351 7 ASP HB3 H 2.697 0.01 2 59 351 7 ASP C C 175.491 0.1 1 60 351 7 ASP CA C 54.435 0.1 1 61 351 7 ASP CB C 41.056 0.1 1 62 351 7 ASP N N 123.070 0.1 1 63 352 8 HIS H H 8.528 0.01 1 64 352 8 HIS HA H 5.391 0.01 1 65 352 8 HIS HB2 H 3.024 0.01 2 66 352 8 HIS HB3 H 3.024 0.01 2 67 352 8 HIS HD2 H 7.386 0.01 1 68 352 8 HIS HE1 H 8.575 0.01 1 69 352 8 HIS C C 175.217 0.1 1 70 352 8 HIS CA C 54.462 0.1 1 71 352 8 HIS CB C 29.844 0.1 1 72 352 8 HIS CD2 C 118.571 0.1 1 73 352 8 HIS CE1 C 135.105 0.1 1 74 352 8 HIS N N 119.062 0.1 1 75 353 9 ILE H H 9.036 0.01 1 76 353 9 ILE HA H 4.247 0.01 1 77 353 9 ILE HB H 1.734 0.01 1 78 353 9 ILE HG12 H 1.124 0.01 2 79 353 9 ILE HG13 H 1.444 0.01 2 80 353 9 ILE HG2 H 0.852 0.01 1 81 353 9 ILE HD1 H 0.871 0.01 1 82 353 9 ILE C C 174.083 0.1 1 83 353 9 ILE CA C 60.284 0.1 1 84 353 9 ILE CB C 40.211 0.1 1 85 353 9 ILE CG1 C 27.508 0.1 1 86 353 9 ILE CG2 C 17.179 0.1 1 87 353 9 ILE CD1 C 13.541 0.1 1 88 353 9 ILE N N 124.110 0.1 1 89 354 10 LYS H H 8.511 0.01 1 90 354 10 LYS HA H 4.876 0.01 1 91 354 10 LYS HB2 H 1.727 0.01 2 92 354 10 LYS HB3 H 1.808 0.01 2 93 354 10 LYS HG2 H 1.351 0.01 2 94 354 10 LYS HG3 H 1.455 0.01 2 95 354 10 LYS HD2 H 1.618 0.01 2 96 354 10 LYS HD3 H 1.720 0.01 2 97 354 10 LYS HE2 H 2.946 0.01 2 98 354 10 LYS HE3 H 2.993 0.01 2 99 354 10 LYS C C 176.223 0.1 1 100 354 10 LYS CA C 54.432 0.1 1 101 354 10 LYS CB C 33.258 0.1 1 102 354 10 LYS CG C 24.645 0.1 1 103 354 10 LYS CD C 28.955 0.1 1 104 354 10 LYS CE C 42.508 0.1 1 105 354 10 LYS N N 127.316 0.1 1 106 355 11 VAL H H 8.165 0.01 1 107 355 11 VAL HA H 3.583 0.01 1 108 355 11 VAL HB H 2.032 0.01 1 109 355 11 VAL HG1 H 0.885 0.01 2 110 355 11 VAL HG2 H 1.100 0.01 2 111 355 11 VAL C C 176.103 0.1 1 112 355 11 VAL CA C 63.542 0.1 1 113 355 11 VAL CB C 32.478 0.1 1 114 355 11 VAL CG1 C 23.552 0.1 2 115 355 11 VAL CG2 C 21.615 0.1 2 116 355 11 VAL N N 127.951 0.1 1 117 356 12 THR H H 8.238 0.01 1 118 356 12 THR HA H 4.522 0.01 1 119 356 12 THR HB H 4.751 0.01 1 120 356 12 THR HG2 H 1.265 0.01 1 121 356 12 THR C C 175.140 0.1 1 122 356 12 THR CA C 60.475 0.1 1 123 356 12 THR CB C 71.485 0.1 1 124 356 12 THR CG2 C 21.933 0.1 1 125 356 12 THR N N 117.868 0.1 1 126 357 13 GLN H H 9.062 0.01 1 127 357 13 GLN HA H 3.176 0.01 1 128 357 13 GLN HB2 H 1.917 0.01 2 129 357 13 GLN HB3 H 2.216 0.01 2 130 357 13 GLN HG2 H 2.225 0.01 2 131 357 13 GLN HG3 H 2.298 0.01 2 132 357 13 GLN HE21 H 7.861 0.01 2 133 357 13 GLN HE22 H 6.816 0.01 2 134 357 13 GLN C C 177.435 0.1 1 135 357 13 GLN CA C 59.535 0.1 1 136 357 13 GLN CB C 27.883 0.1 1 137 357 13 GLN CG C 33.040 0.1 1 138 357 13 GLN CD C 179.865 0.1 1 139 357 13 GLN N N 122.022 0.1 1 140 357 13 GLN NE2 N 112.306 0.1 1 141 358 14 GLU H H 8.637 0.01 1 142 358 14 GLU HA H 3.999 0.01 1 143 358 14 GLU HB2 H 1.893 0.01 2 144 358 14 GLU HB3 H 2.027 0.01 2 145 358 14 GLU HG2 H 2.279 0.01 2 146 358 14 GLU HG3 H 2.318 0.01 2 147 358 14 GLU C C 179.826 0.1 1 148 358 14 GLU CA C 60.082 0.1 1 149 358 14 GLU CB C 29.215 0.1 1 150 358 14 GLU CG C 36.843 0.1 1 151 358 14 GLU N N 117.229 0.1 1 152 359 15 GLN H H 7.633 0.01 1 153 359 15 GLN HA H 4.090 0.01 1 154 359 15 GLN HB2 H 1.718 0.01 2 155 359 15 GLN HB3 H 2.373 0.01 2 156 359 15 GLN HG2 H 2.385 0.01 2 157 359 15 GLN HG3 H 2.446 0.01 2 158 359 15 GLN HE21 H 7.454 0.01 2 159 359 15 GLN HE22 H 5.881 0.01 2 160 359 15 GLN C C 177.583 0.1 1 161 359 15 GLN CA C 58.937 0.1 1 162 359 15 GLN CB C 29.541 0.1 1 163 359 15 GLN CG C 34.337 0.1 1 164 359 15 GLN CD C 178.748 0.1 1 165 359 15 GLN N N 119.439 0.1 1 166 359 15 GLN NE2 N 109.470 0.1 1 167 360 16 TYR H H 8.695 0.01 1 168 360 16 TYR HA H 4.391 0.01 1 169 360 16 TYR HB2 H 2.608 0.01 2 170 360 16 TYR HB3 H 2.608 0.01 2 171 360 16 TYR HD1 H 6.915 0.01 3 172 360 16 TYR HD2 H 6.915 0.01 3 173 360 16 TYR HE1 H 6.858 0.01 3 174 360 16 TYR HE2 H 6.858 0.01 3 175 360 16 TYR C C 178.715 0.1 1 176 360 16 TYR CA C 61.026 0.1 1 177 360 16 TYR CB C 38.252 0.1 1 178 360 16 TYR CD2 C 133.505 0.1 3 179 360 16 TYR CE2 C 118.466 0.1 3 180 360 16 TYR N N 120.834 0.1 1 181 361 17 GLU H H 8.566 0.01 1 182 361 17 GLU HA H 3.656 0.01 1 183 361 17 GLU HB2 H 1.991 0.01 2 184 361 17 GLU HB3 H 2.051 0.01 2 185 361 17 GLU HG2 H 2.330 0.01 2 186 361 17 GLU HG3 H 2.634 0.01 2 187 361 17 GLU C C 179.175 0.1 1 188 361 17 GLU CA C 59.826 0.1 1 189 361 17 GLU CB C 29.311 0.1 1 190 361 17 GLU CG C 37.005 0.1 1 191 361 17 GLU N N 118.936 0.1 1 192 362 18 LEU H H 7.735 0.01 1 193 362 18 LEU HA H 4.026 0.01 1 194 362 18 LEU HB2 H 1.692 0.01 2 195 362 18 LEU HB3 H 1.692 0.01 2 196 362 18 LEU HG H 1.320 0.01 1 197 362 18 LEU HD1 H 0.666 0.01 2 198 362 18 LEU HD2 H 0.754 0.01 2 199 362 18 LEU C C 179.797 0.1 1 200 362 18 LEU CA C 58.266 0.1 1 201 362 18 LEU CB C 41.950 0.1 1 202 362 18 LEU CG C 26.749 0.1 1 203 362 18 LEU CD1 C 24.660 0.1 2 204 362 18 LEU CD2 C 24.200 0.1 2 205 362 18 LEU N N 121.473 0.1 1 206 363 19 PTR C C 179.207 0.1 1 207 363 19 PTR CA C 63.308 0.1 1 208 363 19 PTR CB C 36.998 0.1 1 209 363 19 PTR CD1 C 132.357 0.1 3 210 363 19 PTR CE1 C 121.313 0.1 3 211 363 19 PTR H H 8.471 0.01 1 212 363 19 PTR HA H 3.970 0.01 1 213 363 19 PTR HB2 H 2.463 0.01 2 214 363 19 PTR HB3 H 2.963 0.01 2 215 363 19 PTR HD1 H 7.448 0.01 3 216 363 19 PTR HD2 H 7.448 0.01 3 217 363 19 PTR HE1 H 7.188 0.01 3 218 363 19 PTR HE2 H 7.188 0.01 3 219 363 19 PTR N N 116.388 0.1 1 220 364 20 CYS H H 8.511 0.01 1 221 364 20 CYS HA H 4.116 0.01 1 222 364 20 CYS HB2 H 2.717 0.01 2 223 364 20 CYS HB3 H 2.774 0.01 2 224 364 20 CYS C C 178.986 0.1 1 225 364 20 CYS CA C 63.996 0.1 1 226 364 20 CYS CB C 26.027 0.1 1 227 364 20 CYS N N 120.249 0.1 1 228 365 21 GLU H H 7.672 0.01 1 229 365 21 GLU HA H 4.019 0.01 1 230 365 21 GLU HB2 H 2.122 0.01 2 231 365 21 GLU HB3 H 2.122 0.01 2 232 365 21 GLU HG2 H 2.273 0.01 2 233 365 21 GLU HG3 H 2.393 0.01 2 234 365 21 GLU C C 177.684 0.1 1 235 365 21 GLU CA C 59.127 0.1 1 236 365 21 GLU CB C 29.054 0.1 1 237 365 21 GLU CG C 36.017 0.1 1 238 365 21 GLU N N 121.053 0.1 1 239 366 22 MET H H 7.209 0.01 1 240 366 22 MET HA H 4.408 0.01 1 241 366 22 MET HB2 H 2.039 0.01 2 242 366 22 MET HB3 H 2.178 0.01 2 243 366 22 MET HG2 H 2.512 0.01 2 244 366 22 MET HG3 H 2.512 0.01 2 245 366 22 MET HE H 1.742 0.01 1 246 366 22 MET C C 176.263 0.1 1 247 366 22 MET CA C 55.501 0.1 1 248 366 22 MET CB C 33.694 0.1 1 249 366 22 MET CG C 31.469 0.1 1 250 366 22 MET CE C 16.609 0.1 1 251 366 22 MET N N 114.944 0.1 1 252 367 23 GLY H H 7.908 0.01 1 253 367 23 GLY HA2 H 4.064 0.01 2 254 367 23 GLY HA3 H 3.906 0.01 2 255 367 23 GLY C C 174.530 0.1 1 256 367 23 GLY CA C 46.196 0.1 1 257 367 23 GLY N N 108.839 0.1 1 258 368 24 SER H H 8.154 0.01 1 259 368 24 SER HA H 4.885 0.01 1 260 368 24 SER HB2 H 3.660 0.01 2 261 368 24 SER HB3 H 3.754 0.01 2 262 368 24 SER C C 174.471 0.1 1 263 368 24 SER CA C 55.291 0.1 1 264 368 24 SER CB C 64.941 0.1 1 265 368 24 SER N N 114.100 0.1 1 266 369 25 THR H H 8.531 0.01 1 267 369 25 THR HA H 4.688 0.01 1 268 369 25 THR HB H 4.256 0.01 1 269 369 25 THR HG2 H 1.209 0.01 1 270 369 25 THR C C 174.084 0.1 1 271 369 25 THR CA C 59.044 0.1 1 272 369 25 THR CB C 72.172 0.1 1 273 369 25 THR CG2 C 22.061 0.1 1 274 369 25 THR N N 109.938 0.1 1 275 370 26 PHE H H 10.177 0.01 1 276 370 26 PHE HA H 2.370 0.01 1 277 370 26 PHE HB2 H 2.590 0.01 2 278 370 26 PHE HB3 H 2.668 0.01 2 279 370 26 PHE HD1 H 6.968 0.01 3 280 370 26 PHE HD2 H 6.968 0.01 3 281 370 26 PHE HE1 H 7.207 0.01 3 282 370 26 PHE HE2 H 7.207 0.01 3 283 370 26 PHE HZ H 7.236 0.01 1 284 370 26 PHE C C 176.865 0.1 1 285 370 26 PHE CA C 61.294 0.1 1 286 370 26 PHE CB C 39.670 0.1 1 287 370 26 PHE CD2 C 132.150 0.1 3 288 370 26 PHE CE2 C 130.885 0.1 3 289 370 26 PHE CZ C 130.199 0.1 1 290 370 26 PHE N N 125.539 0.1 1 291 371 27 GLN H H 8.960 0.01 1 292 371 27 GLN HA H 3.553 0.01 1 293 371 27 GLN HB2 H 1.978 0.01 2 294 371 27 GLN HB3 H 1.978 0.01 2 295 371 27 GLN HG2 H 2.407 0.01 2 296 371 27 GLN HG3 H 2.561 0.01 2 297 371 27 GLN HE21 H 7.950 0.01 2 298 371 27 GLN HE22 H 7.143 0.01 2 299 371 27 GLN C C 173.370 0.1 1 300 371 27 GLN CA C 58.800 0.1 1 301 371 27 GLN CB C 27.013 0.1 1 302 371 27 GLN CG C 31.895 0.1 1 303 371 27 GLN CD C 181.594 0.1 1 304 371 27 GLN N N 113.433 0.1 1 305 371 27 GLN NE2 N 111.736 0.1 1 306 372 28 LEU H H 6.389 0.01 1 307 372 28 LEU HA H 4.129 0.01 1 308 372 28 LEU HB2 H 1.231 0.01 2 309 372 28 LEU HB3 H 1.286 0.01 2 310 372 28 LEU HG H 1.572 0.01 1 311 372 28 LEU HD1 H 0.623 0.01 2 312 372 28 LEU HD2 H 0.704 0.01 2 313 372 28 LEU C C 176.647 0.1 1 314 372 28 LEU CA C 55.527 0.1 1 315 372 28 LEU CB C 44.219 0.1 1 316 372 28 LEU CG C 25.737 0.1 1 317 372 28 LEU CD1 C 23.445 0.1 2 318 372 28 LEU CD2 C 25.565 0.1 2 319 372 28 LEU N N 121.723 0.1 1 320 373 29 CYS H H 9.547 0.01 1 321 373 29 CYS HA H 4.028 0.01 1 322 373 29 CYS HB2 H 2.362 0.01 2 323 373 29 CYS HB3 H 3.469 0.01 2 324 373 29 CYS C C 176.923 0.1 1 325 373 29 CYS CA C 61.116 0.1 1 326 373 29 CYS CB C 30.226 0.1 1 327 373 29 CYS N N 129.400 0.1 1 328 374 30 LYS H H 9.657 0.01 1 329 374 30 LYS HA H 4.370 0.01 1 330 374 30 LYS HB2 H 2.006 0.01 2 331 374 30 LYS HB3 H 2.217 0.01 2 332 374 30 LYS HG2 H 1.683 0.01 2 333 374 30 LYS HG3 H 1.808 0.01 2 334 374 30 LYS HD2 H 1.319 0.01 2 335 374 30 LYS HD3 H 1.514 0.01 2 336 374 30 LYS HE2 H 3.196 0.01 2 337 374 30 LYS HE3 H 3.372 0.01 2 338 374 30 LYS C C 178.146 0.1 1 339 374 30 LYS CA C 53.912 0.1 1 340 374 30 LYS CB C 30.120 0.1 1 341 374 30 LYS CG C 23.674 0.1 1 342 374 30 LYS CD C 25.950 0.1 1 343 374 30 LYS CE C 41.719 0.1 1 344 374 30 LYS N N 126.384 0.1 1 345 375 31 ILE H H 9.092 0.01 1 346 375 31 ILE HA H 3.946 0.01 1 347 375 31 ILE HB H 2.420 0.01 1 348 375 31 ILE HG12 H 0.590 0.01 2 349 375 31 ILE HG13 H 1.491 0.01 2 350 375 31 ILE HG2 H 0.805 0.01 1 351 375 31 ILE HD1 H 0.227 0.01 1 352 375 31 ILE C C 176.835 0.1 1 353 375 31 ILE CA C 64.858 0.1 1 354 375 31 ILE CB C 36.270 0.1 1 355 375 31 ILE CG1 C 28.076 0.1 1 356 375 31 ILE CG2 C 17.664 0.1 1 357 375 31 ILE CD1 C 13.154 0.1 1 358 375 31 ILE N N 124.773 0.1 1 359 376 32 CYS H H 7.540 0.01 1 360 376 32 CYS HA H 4.532 0.01 1 361 376 32 CYS HB2 H 2.777 0.01 2 362 376 32 CYS HB3 H 2.962 0.01 2 363 376 32 CYS C C 175.831 0.1 1 364 376 32 CYS CA C 57.706 0.1 1 365 376 32 CYS CB C 32.186 0.1 1 366 376 32 CYS N N 117.008 0.1 1 367 377 33 ALA H H 8.200 0.01 1 368 377 33 ALA HA H 4.226 0.01 1 369 377 33 ALA HB H 1.427 0.01 1 370 377 33 ALA C C 176.265 0.1 1 371 377 33 ALA CA C 53.266 0.1 1 372 377 33 ALA CB C 16.950 0.1 1 373 377 33 ALA N N 125.616 0.1 1 374 378 34 GLU H H 8.651 0.01 1 375 378 34 GLU HA H 4.509 0.01 1 376 378 34 GLU HB2 H 1.857 0.01 2 377 378 34 GLU HB3 H 1.957 0.01 2 378 378 34 GLU HG2 H 2.128 0.01 2 379 378 34 GLU HG3 H 2.227 0.01 2 380 378 34 GLU C C 175.120 0.1 1 381 378 34 GLU CA C 57.907 0.1 1 382 378 34 GLU CB C 33.800 0.1 1 383 378 34 GLU CG C 35.806 0.1 1 384 378 34 GLU N N 118.711 0.1 1 385 379 35 ASN H H 7.982 0.01 1 386 379 35 ASN HA H 4.888 0.01 1 387 379 35 ASN HB2 H 2.922 0.01 2 388 379 35 ASN HB3 H 3.141 0.01 2 389 379 35 ASN HD21 H 8.377 0.01 2 390 379 35 ASN HD22 H 7.218 0.01 2 391 379 35 ASN C C 173.558 0.1 1 392 379 35 ASN CA C 52.106 0.1 1 393 379 35 ASN CB C 41.249 0.1 1 394 379 35 ASN CG C 176.430 0.1 1 395 379 35 ASN N N 121.256 0.1 1 396 379 35 ASN ND2 N 119.160 0.1 1 397 380 36 ASP H H 8.479 0.01 1 398 380 36 ASP HA H 4.961 0.01 1 399 380 36 ASP HB2 H 2.427 0.01 2 400 380 36 ASP HB3 H 2.522 0.01 2 401 380 36 ASP C C 176.888 0.1 1 402 380 36 ASP CA C 53.981 0.1 1 403 380 36 ASP CB C 40.897 0.1 1 404 380 36 ASP N N 119.076 0.1 1 405 381 37 LYS H H 9.022 0.01 1 406 381 37 LYS HA H 3.220 0.01 1 407 381 37 LYS HB2 H 1.311 0.01 2 408 381 37 LYS HB3 H 1.408 0.01 2 409 381 37 LYS HG2 H 0.691 0.01 2 410 381 37 LYS HG3 H 1.134 0.01 2 411 381 37 LYS HD2 H 0.993 0.01 2 412 381 37 LYS HD3 H 1.029 0.01 2 413 381 37 LYS HE2 H 2.625 0.01 2 414 381 37 LYS HE3 H 2.859 0.01 2 415 381 37 LYS C C 175.067 0.1 1 416 381 37 LYS CA C 57.561 0.1 1 417 381 37 LYS CB C 34.959 0.1 1 418 381 37 LYS CG C 24.624 0.1 1 419 381 37 LYS CD C 31.597 0.1 1 420 381 37 LYS CE C 40.719 0.1 1 421 381 37 LYS N N 118.982 0.1 1 422 382 38 ASP H H 8.212 0.01 1 423 382 38 ASP HA H 4.825 0.01 1 424 382 38 ASP HB2 H 2.581 0.01 2 425 382 38 ASP HB3 H 3.273 0.01 2 426 382 38 ASP C C 175.875 0.1 1 427 382 38 ASP CA C 54.142 0.1 1 428 382 38 ASP CB C 41.076 0.1 1 429 382 38 ASP N N 117.959 0.1 1 430 383 39 VAL H H 8.552 0.01 1 431 383 39 VAL HA H 4.976 0.01 1 432 383 39 VAL HB H 2.023 0.01 1 433 383 39 VAL HG1 H 0.722 0.01 2 434 383 39 VAL HG2 H 0.836 0.01 2 435 383 39 VAL C C 170.251 0.1 1 436 383 39 VAL CA C 60.930 0.1 1 437 383 39 VAL CB C 34.741 0.1 1 438 383 39 VAL CG1 C 19.967 0.1 2 439 383 39 VAL CG2 C 22.632 0.1 2 440 383 39 VAL N N 121.710 0.1 1 441 384 40 LYS H H 8.665 0.01 1 442 384 40 LYS HA H 5.065 0.01 1 443 384 40 LYS HB2 H 1.325 0.01 2 444 384 40 LYS HB3 H 1.732 0.01 2 445 384 40 LYS HG2 H 1.017 0.01 2 446 384 40 LYS HG3 H 1.149 0.01 2 447 384 40 LYS HD2 H 1.531 0.01 2 448 384 40 LYS HD3 H 1.531 0.01 2 449 384 40 LYS HE2 H 2.777 0.01 2 450 384 40 LYS HE3 H 2.777 0.01 2 451 384 40 LYS C C 175.293 0.1 1 452 384 40 LYS CA C 53.761 0.1 1 453 384 40 LYS CB C 36.919 0.1 1 454 384 40 LYS CG C 24.566 0.1 1 455 384 40 LYS CD C 29.844 0.1 1 456 384 40 LYS CE C 41.876 0.1 1 457 384 40 LYS N N 126.439 0.1 1 458 385 41 ILE H H 8.798 0.01 1 459 385 41 ILE HA H 4.280 0.01 1 460 385 41 ILE HB H 2.243 0.01 1 461 385 41 ILE HG12 H 1.415 0.01 2 462 385 41 ILE HG13 H 1.665 0.01 2 463 385 41 ILE HG2 H 1.065 0.01 1 464 385 41 ILE HD1 H 0.982 0.01 1 465 385 41 ILE C C 175.338 0.1 1 466 385 41 ILE CA C 60.295 0.1 1 467 385 41 ILE CB C 38.128 0.1 1 468 385 41 ILE CG1 C 28.398 0.1 1 469 385 41 ILE CG2 C 21.715 0.1 1 470 385 41 ILE CD1 C 12.540 0.1 1 471 385 41 ILE N N 126.538 0.1 1 472 386 42 GLU H H 8.576 0.01 1 473 386 42 GLU HA H 4.825 0.01 1 474 386 42 GLU HB2 H 1.532 0.01 2 475 386 42 GLU HB3 H 1.829 0.01 2 476 386 42 GLU HG2 H 1.958 0.01 2 477 386 42 GLU HG3 H 2.151 0.01 2 478 386 42 GLU CA C 52.325 0.1 1 479 386 42 GLU CB C 30.466 0.1 1 480 386 42 GLU CG C 33.942 0.1 1 481 386 42 GLU N N 124.535 0.1 1 482 387 43 PRO HA H 4.893 0.01 1 483 387 43 PRO HB2 H 2.269 0.01 2 484 387 43 PRO HB3 H 2.212 0.01 2 485 387 43 PRO HG2 H 1.899 0.01 2 486 387 43 PRO HG3 H 1.992 0.01 2 487 387 43 PRO HD2 H 3.412 0.01 2 488 387 43 PRO HD3 H 4.088 0.01 2 489 387 43 PRO C C 177.836 0.1 1 490 387 43 PRO CA C 63.847 0.1 1 491 387 43 PRO CB C 34.953 0.1 1 492 387 43 PRO CG C 24.797 0.1 1 493 387 43 PRO CD C 50.414 0.1 1 494 388 44 CYS H H 7.922 0.01 1 495 388 44 CYS HA H 4.261 0.01 1 496 388 44 CYS HB2 H 2.615 0.01 2 497 388 44 CYS HB3 H 2.942 0.01 2 498 388 44 CYS C C 176.629 0.1 1 499 388 44 CYS CA C 60.827 0.1 1 500 388 44 CYS CB C 30.858 0.1 1 501 388 44 CYS N N 122.522 0.1 1 502 389 45 GLY H H 8.748 0.01 1 503 389 45 GLY HA2 H 3.973 0.01 2 504 389 45 GLY HA3 H 3.565 0.01 2 505 389 45 GLY C C 174.658 0.1 1 506 389 45 GLY CA C 46.110 0.1 1 507 389 45 GLY N N 112.423 0.1 1 508 390 46 HIS H H 8.433 0.01 1 509 390 46 HIS HA H 4.373 0.01 1 510 390 46 HIS HB2 H 2.918 0.01 2 511 390 46 HIS HB3 H 3.338 0.01 2 512 390 46 HIS HD2 H 7.168 0.01 1 513 390 46 HIS HE1 H 7.822 0.01 1 514 390 46 HIS C C 173.335 0.1 1 515 390 46 HIS CA C 61.520 0.1 1 516 390 46 HIS CB C 31.155 0.1 1 517 390 46 HIS CD2 C 119.102 0.1 1 518 390 46 HIS CE1 C 137.980 0.1 1 519 390 46 HIS N N 121.355 0.1 1 520 391 47 LEU H H 8.677 0.01 1 521 391 47 LEU HA H 5.618 0.01 1 522 391 47 LEU HB2 H 1.095 0.01 2 523 391 47 LEU HB3 H 1.617 0.01 2 524 391 47 LEU HG H 1.922 0.01 1 525 391 47 LEU HD1 H 0.821 0.01 2 526 391 47 LEU HD2 H 0.950 0.01 2 527 391 47 LEU C C 176.624 0.1 1 528 391 47 LEU CA C 53.070 0.1 1 529 391 47 LEU CB C 46.683 0.1 1 530 391 47 LEU CG C 27.037 0.1 1 531 391 47 LEU CD1 C 24.283 0.1 2 532 391 47 LEU CD2 C 26.853 0.1 2 533 391 47 LEU N N 118.014 0.1 1 534 392 48 MET H H 8.621 0.01 1 535 392 48 MET HA H 4.793 0.01 1 536 392 48 MET HB2 H 2.566 0.01 2 537 392 48 MET HB3 H 2.566 0.01 2 538 392 48 MET HG2 H 2.134 0.01 2 539 392 48 MET HG3 H 2.491 0.01 2 540 392 48 MET HE H 1.853 0.01 1 541 392 48 MET C C 173.540 0.1 1 542 392 48 MET CA C 55.285 0.1 1 543 392 48 MET CB C 34.229 0.1 1 544 392 48 MET CG C 28.718 0.1 1 545 392 48 MET CE C 17.481 0.1 1 546 392 48 MET N N 114.471 0.1 1 547 393 49 CYS H H 9.764 0.01 1 548 393 49 CYS HA H 5.598 0.01 1 549 393 49 CYS HB2 H 2.753 0.01 2 550 393 49 CYS HB3 H 3.522 0.01 2 551 393 49 CYS C C 176.820 0.1 1 552 393 49 CYS CA C 57.274 0.1 1 553 393 49 CYS CB C 32.902 0.1 1 554 393 49 CYS N N 120.573 0.1 1 555 394 50 THR H H 9.918 0.01 1 556 394 50 THR HA H 3.793 0.01 1 557 394 50 THR HB H 4.275 0.01 1 558 394 50 THR HG2 H 1.212 0.01 1 559 394 50 THR C C 177.022 0.1 1 560 394 50 THR CA C 67.241 0.1 1 561 394 50 THR CB C 68.881 0.1 1 562 394 50 THR CG2 C 21.417 0.1 1 563 394 50 THR N N 120.249 0.1 1 564 395 51 SER H H 8.353 0.01 1 565 395 51 SER HA H 4.242 0.01 1 566 395 51 SER HB2 H 4.103 0.01 2 567 395 51 SER HB3 H 4.154 0.01 2 568 395 51 SER C C 177.785 0.1 1 569 395 51 SER CA C 62.645 0.1 1 570 395 51 SER CB C 62.279 0.1 1 571 395 51 SER N N 120.411 0.1 1 572 396 52 CYS H H 9.402 0.01 1 573 396 52 CYS HA H 3.954 0.01 1 574 396 52 CYS HB2 H 2.622 0.01 2 575 396 52 CYS HB3 H 3.018 0.01 2 576 396 52 CYS C C 178.940 0.1 1 577 396 52 CYS CA C 65.801 0.1 1 578 396 52 CYS CB C 28.720 0.1 1 579 396 52 CYS N N 126.961 0.1 1 580 397 53 LEU H H 7.978 0.01 1 581 397 53 LEU HA H 4.100 0.01 1 582 397 53 LEU HB2 H 1.430 0.01 2 583 397 53 LEU HB3 H 2.042 0.01 2 584 397 53 LEU HG H 1.601 0.01 1 585 397 53 LEU HD1 H 0.933 0.01 2 586 397 53 LEU HD2 H 0.978 0.01 2 587 397 53 LEU C C 178.191 0.1 1 588 397 53 LEU CA C 58.615 0.1 1 589 397 53 LEU CB C 41.166 0.1 1 590 397 53 LEU CG C 27.513 0.1 1 591 397 53 LEU CD1 C 26.508 0.1 2 592 397 53 LEU CD2 C 22.113 0.1 2 593 397 53 LEU N N 122.440 0.1 1 594 398 54 THR H H 8.831 0.01 1 595 398 54 THR HA H 4.038 0.01 1 596 398 54 THR HB H 4.276 0.01 1 597 398 54 THR HG2 H 1.240 0.01 1 598 398 54 THR C C 176.266 0.1 1 599 398 54 THR CA C 66.676 0.1 1 600 398 54 THR CB C 68.985 0.1 1 601 398 54 THR CG2 C 21.542 0.1 1 602 398 54 THR N N 115.781 0.1 1 603 399 55 ALA H H 8.076 0.01 1 604 399 55 ALA HA H 4.149 0.01 1 605 399 55 ALA HB H 1.510 0.01 1 606 399 55 ALA C C 180.568 0.1 1 607 399 55 ALA CA C 55.246 0.1 1 608 399 55 ALA CB C 18.041 0.1 1 609 399 55 ALA N N 123.458 0.1 1 610 400 56 TRP H H 8.020 0.01 1 611 400 56 TRP HA H 4.456 0.01 1 612 400 56 TRP HB2 H 3.314 0.01 2 613 400 56 TRP HB3 H 3.573 0.01 2 614 400 56 TRP HD1 H 6.956 0.01 1 615 400 56 TRP HE1 H 9.458 0.01 1 616 400 56 TRP HE3 H 7.635 0.01 1 617 400 56 TRP HZ2 H 7.331 0.01 1 618 400 56 TRP HZ3 H 7.138 0.01 1 619 400 56 TRP HH2 H 7.142 0.01 1 620 400 56 TRP C C 178.912 0.1 1 621 400 56 TRP CA C 59.585 0.1 1 622 400 56 TRP CB C 29.611 0.1 1 623 400 56 TRP CD1 C 126.954 0.1 1 624 400 56 TRP CE3 C 120.975 0.1 1 625 400 56 TRP CZ2 C 114.911 0.1 1 626 400 56 TRP CZ3 C 122.389 0.1 1 627 400 56 TRP CH2 C 124.795 0.1 1 628 400 56 TRP N N 120.391 0.1 1 629 400 56 TRP NE1 N 129.308 0.1 1 630 401 57 GLN H H 8.577 0.01 1 631 401 57 GLN HA H 3.952 0.01 1 632 401 57 GLN HB2 H 2.067 0.01 2 633 401 57 GLN HB3 H 2.384 0.01 2 634 401 57 GLN HG2 H 2.473 0.01 2 635 401 57 GLN HG3 H 2.765 0.01 2 636 401 57 GLN HE21 H 7.240 0.01 2 637 401 57 GLN HE22 H 6.857 0.01 2 638 401 57 GLN C C 180.231 0.1 1 639 401 57 GLN CA C 59.485 0.1 1 640 401 57 GLN CB C 28.680 0.1 1 641 401 57 GLN CG C 34.879 0.1 1 642 401 57 GLN CD C 180.054 0.1 1 643 401 57 GLN N N 118.755 0.1 1 644 401 57 GLN NE2 N 110.004 0.1 1 645 402 58 GLU H H 8.734 0.01 1 646 402 58 GLU HA H 4.122 0.01 1 647 402 58 GLU HB2 H 2.087 0.01 2 648 402 58 GLU HB3 H 2.087 0.01 2 649 402 58 GLU HG2 H 2.296 0.01 2 650 402 58 GLU HG3 H 2.509 0.01 2 651 402 58 GLU C C 177.212 0.1 1 652 402 58 GLU CA C 58.478 0.1 1 653 402 58 GLU CB C 29.375 0.1 1 654 402 58 GLU CG C 36.808 0.1 1 655 402 58 GLU N N 119.399 0.1 1 656 403 59 SER H H 7.394 0.01 1 657 403 59 SER HA H 4.516 0.01 1 658 403 59 SER HB2 H 3.859 0.01 2 659 403 59 SER HB3 H 3.934 0.01 2 660 403 59 SER C C 173.345 0.1 1 661 403 59 SER CA C 57.698 0.1 1 662 403 59 SER CB C 63.346 0.1 1 663 403 59 SER N N 114.301 0.1 1 664 404 60 ASP H H 7.808 0.01 1 665 404 60 ASP HA H 4.189 0.01 1 666 404 60 ASP HB2 H 2.516 0.01 2 667 404 60 ASP HB3 H 2.718 0.01 2 668 404 60 ASP C C 175.673 0.1 1 669 404 60 ASP CA C 55.467 0.1 1 670 404 60 ASP CB C 39.134 0.1 1 671 404 60 ASP N N 116.966 0.1 1 672 405 61 GLY H H 7.574 0.01 1 673 405 61 GLY HA2 H 2.733 0.01 2 674 405 61 GLY HA3 H 1.106 0.01 1 675 405 61 GLY C C 173.823 0.1 1 676 405 61 GLY CA C 44.264 0.1 1 677 405 61 GLY N N 107.384 0.1 1 678 406 62 GLN H H 8.107 0.01 1 679 406 62 GLN HA H 4.391 0.01 1 680 406 62 GLN HB2 H 1.949 0.01 2 681 406 62 GLN HB3 H 2.067 0.01 2 682 406 62 GLN HG2 H 2.312 0.01 2 683 406 62 GLN HG3 H 2.312 0.01 2 684 406 62 GLN HE21 H 7.383 0.01 2 685 406 62 GLN HE22 H 6.784 0.01 2 686 406 62 GLN C C 175.544 0.1 1 687 406 62 GLN CA C 54.925 0.1 1 688 406 62 GLN CB C 29.727 0.1 1 689 406 62 GLN CG C 33.518 0.1 1 690 406 62 GLN CD C 180.586 0.1 1 691 406 62 GLN N N 124.595 0.1 1 692 406 62 GLN NE2 N 113.389 0.1 1 693 407 63 GLY H H 8.328 0.01 1 694 407 63 GLY HA2 H 3.874 0.01 2 695 407 63 GLY HA3 H 3.731 0.01 1 696 407 63 GLY C C 173.143 0.1 1 697 407 63 GLY CA C 45.124 0.1 1 698 407 63 GLY N N 111.077 0.1 1 699 408 64 CYS H H 8.591 0.01 1 700 408 64 CYS HA H 4.274 0.01 1 701 408 64 CYS HB2 H 2.986 0.01 2 702 408 64 CYS HB3 H 3.352 0.01 2 703 408 64 CYS CA C 56.704 0.1 1 704 408 64 CYS CB C 32.435 0.1 1 705 408 64 CYS N N 124.094 0.1 1 706 409 65 PRO HA H 2.585 0.01 1 707 409 65 PRO HB2 H 0.679 0.01 2 708 409 65 PRO HB3 H 0.557 0.01 2 709 409 65 PRO HG2 H 0.940 0.01 2 710 409 65 PRO HG3 H 1.353 0.01 2 711 409 65 PRO HD2 H 3.279 0.01 2 712 409 65 PRO HD3 H 3.575 0.01 2 713 409 65 PRO C C 177.141 0.1 1 714 409 65 PRO CA C 64.507 0.1 1 715 409 65 PRO CB C 31.256 0.1 1 716 409 65 PRO CG C 26.581 0.1 1 717 409 65 PRO CD C 50.130 0.1 1 718 410 66 PHE H H 8.987 0.01 1 719 410 66 PHE HA H 4.310 0.01 1 720 410 66 PHE HB2 H 2.050 0.01 2 721 410 66 PHE HB3 H 2.445 0.01 2 722 410 66 PHE HD1 H 6.800 0.01 3 723 410 66 PHE HD2 H 6.800 0.01 3 724 410 66 PHE HE1 H 7.312 0.01 3 725 410 66 PHE HE2 H 7.312 0.01 3 726 410 66 PHE HZ H 7.405 0.01 1 727 410 66 PHE C C 177.025 0.1 1 728 410 66 PHE CA C 59.816 0.1 1 729 410 66 PHE CB C 39.316 0.1 1 730 410 66 PHE CD2 C 131.195 0.1 3 731 410 66 PHE CE2 C 131.259 0.1 3 732 410 66 PHE CZ C 130.679 0.1 1 733 410 66 PHE N N 117.112 0.1 1 734 411 67 CYS H H 7.973 0.01 1 735 411 67 CYS HA H 4.949 0.01 1 736 411 67 CYS HB2 H 2.794 0.01 2 737 411 67 CYS HB3 H 3.431 0.01 2 738 411 67 CYS C C 175.971 0.1 1 739 411 67 CYS CA C 58.600 0.1 1 740 411 67 CYS CB C 33.137 0.1 1 741 411 67 CYS N N 117.523 0.1 1 742 412 68 ARG H H 8.869 0.01 1 743 412 68 ARG HA H 4.465 0.01 1 744 412 68 ARG HB2 H 2.111 0.01 2 745 412 68 ARG HB3 H 2.210 0.01 2 746 412 68 ARG HG2 H 1.575 0.01 2 747 412 68 ARG HG3 H 1.732 0.01 2 748 412 68 ARG HD2 H 3.312 0.01 2 749 412 68 ARG HD3 H 3.372 0.01 2 750 412 68 ARG HE H 7.045 0.01 1 751 412 68 ARG C C 175.646 0.1 1 752 412 68 ARG CA C 57.320 0.1 1 753 412 68 ARG CB C 26.797 0.1 1 754 412 68 ARG CG C 27.452 0.1 1 755 412 68 ARG CD C 42.675 0.1 1 756 412 68 ARG CZ C 159.537 0.1 1 757 412 68 ARG N N 118.924 0.1 1 758 412 68 ARG NE N 121.368 0.1 1 759 413 69 CYS H H 8.270 0.01 1 760 413 69 CYS HA H 4.459 0.01 1 761 413 69 CYS HB2 H 3.001 0.01 2 762 413 69 CYS HB3 H 3.177 0.01 2 763 413 69 CYS C C 173.893 0.1 1 764 413 69 CYS CA C 59.852 0.1 1 765 413 69 CYS CB C 28.639 0.1 1 766 413 69 CYS N N 120.729 0.1 1 767 414 70 GLU H H 8.480 0.01 1 768 414 70 GLU HA H 4.029 0.01 1 769 414 70 GLU HB2 H 1.920 0.01 2 770 414 70 GLU HB3 H 2.004 0.01 2 771 414 70 GLU HG2 H 2.090 0.01 2 772 414 70 GLU HG3 H 2.334 0.01 2 773 414 70 GLU C C 176.449 0.1 1 774 414 70 GLU CA C 57.438 0.1 1 775 414 70 GLU CB C 29.987 0.1 1 776 414 70 GLU CG C 36.144 0.1 1 777 414 70 GLU N N 122.293 0.1 1 778 415 71 ILE H H 8.773 0.01 1 779 415 71 ILE HA H 4.057 0.01 1 780 415 71 ILE HB H 1.845 0.01 1 781 415 71 ILE HG12 H 0.971 0.01 2 782 415 71 ILE HG13 H 1.740 0.01 2 783 415 71 ILE HG2 H 0.932 0.01 1 784 415 71 ILE HD1 H 0.848 0.01 1 785 415 71 ILE C C 176.997 0.1 1 786 415 71 ILE CA C 62.414 0.1 1 787 415 71 ILE CB C 38.480 0.1 1 788 415 71 ILE CG1 C 27.410 0.1 1 789 415 71 ILE CG2 C 17.124 0.1 1 790 415 71 ILE CD1 C 13.623 0.1 1 791 415 71 ILE N N 126.218 0.1 1 792 416 72 LYS H H 9.268 0.01 1 793 416 72 LYS HA H 4.474 0.01 1 794 416 72 LYS HB2 H 1.608 0.01 2 795 416 72 LYS HB3 H 1.844 0.01 2 796 416 72 LYS HG2 H 1.373 0.01 2 797 416 72 LYS HG3 H 1.486 0.01 2 798 416 72 LYS HD2 H 1.622 0.01 2 799 416 72 LYS HD3 H 1.622 0.01 2 800 416 72 LYS HE2 H 2.911 0.01 2 801 416 72 LYS HE3 H 2.972 0.01 2 802 416 72 LYS C C 176.626 0.1 1 803 416 72 LYS CA C 56.096 0.1 1 804 416 72 LYS CB C 33.019 0.1 1 805 416 72 LYS CG C 24.971 0.1 1 806 416 72 LYS CD C 28.533 0.1 1 807 416 72 LYS CE C 42.050 0.1 1 808 416 72 LYS N N 129.164 0.1 1 809 417 73 GLY H H 7.847 0.01 1 810 417 73 GLY HA2 H 4.211 0.01 2 811 417 73 GLY HA3 H 4.123 0.01 1 812 417 73 GLY C C 170.711 0.1 1 813 417 73 GLY CA C 45.057 0.1 1 814 417 73 GLY N N 107.772 0.1 1 815 418 74 THR H H 8.089 0.01 1 816 418 74 THR HA H 5.323 0.01 1 817 418 74 THR HB H 3.978 0.01 1 818 418 74 THR HG2 H 1.108 0.01 1 819 418 74 THR C C 173.764 0.1 1 820 418 74 THR CA C 59.449 0.1 1 821 418 74 THR CB C 71.966 0.1 1 822 418 74 THR CG2 C 22.142 0.1 1 823 418 74 THR N N 109.163 0.1 1 824 419 75 GLU H H 8.898 0.01 1 825 419 75 GLU HA H 5.019 0.01 1 826 419 75 GLU HB2 H 1.807 0.01 2 827 419 75 GLU HB3 H 2.019 0.01 2 828 419 75 GLU HG2 H 2.226 0.01 2 829 419 75 GLU HG3 H 2.226 0.01 2 830 419 75 GLU CA C 52.703 0.1 1 831 419 75 GLU CB C 32.455 0.1 1 832 419 75 GLU CG C 34.592 0.1 1 833 419 75 GLU N N 121.040 0.1 1 834 420 76 PRO HA H 4.898 0.01 1 835 420 76 PRO HB2 H 2.353 0.01 2 836 420 76 PRO HB3 H 1.963 0.01 2 837 420 76 PRO HG2 H 1.964 0.01 2 838 420 76 PRO HG3 H 2.139 0.01 2 839 420 76 PRO HD2 H 3.784 0.01 2 840 420 76 PRO HD3 H 3.839 0.01 2 841 420 76 PRO C C 176.590 0.1 1 842 420 76 PRO CA C 62.598 0.1 1 843 420 76 PRO CB C 32.205 0.1 1 844 420 76 PRO CG C 27.439 0.1 1 845 420 76 PRO CD C 50.965 0.1 1 846 421 77 ILE H H 7.844 0.01 1 847 421 77 ILE HA H 4.966 0.01 1 848 421 77 ILE HB H 1.618 0.01 1 849 421 77 ILE HG12 H 0.806 0.01 2 850 421 77 ILE HG13 H 1.052 0.01 2 851 421 77 ILE HG2 H 0.763 0.01 1 852 421 77 ILE HD1 H 0.575 0.01 1 853 421 77 ILE C C 174.689 0.1 1 854 421 77 ILE CA C 58.256 0.1 1 855 421 77 ILE CB C 43.981 0.1 1 856 421 77 ILE CG1 C 26.677 0.1 1 857 421 77 ILE CG2 C 20.851 0.1 1 858 421 77 ILE CD1 C 15.464 0.1 1 859 421 77 ILE N N 116.208 0.1 1 860 422 78 ILE H H 8.084 0.01 1 861 422 78 ILE HA H 4.236 0.01 1 862 422 78 ILE HB H 0.541 0.01 1 863 422 78 ILE HG12 H 0.887 0.01 2 864 422 78 ILE HG13 H 1.204 0.01 2 865 422 78 ILE HG2 H 0.523 0.01 1 866 422 78 ILE HD1 H 0.626 0.01 1 867 422 78 ILE C C 174.690 0.1 1 868 422 78 ILE CA C 59.961 0.1 1 869 422 78 ILE CB C 41.490 0.1 1 870 422 78 ILE CG1 C 27.659 0.1 1 871 422 78 ILE CG2 C 17.401 0.1 1 872 422 78 ILE CD1 C 13.759 0.1 1 873 422 78 ILE N N 121.890 0.1 1 874 423 79 VAL H H 8.875 0.01 1 875 423 79 VAL HA H 4.572 0.01 1 876 423 79 VAL HB H 2.049 0.01 1 877 423 79 VAL HG1 H 0.821 0.01 2 878 423 79 VAL HG2 H 0.880 0.01 2 879 423 79 VAL C C 175.265 0.1 1 880 423 79 VAL CA C 61.073 0.1 1 881 423 79 VAL CB C 31.776 0.1 1 882 423 79 VAL CG1 C 22.097 0.1 2 883 423 79 VAL CG2 C 23.321 0.1 2 884 423 79 VAL N N 126.642 0.1 1 885 424 80 ASP H H 9.176 0.01 1 886 424 80 ASP HA H 5.179 0.01 1 887 424 80 ASP HB2 H 2.612 0.01 2 888 424 80 ASP HB3 H 2.715 0.01 2 889 424 80 ASP CA C 51.379 0.1 1 890 424 80 ASP CB C 40.943 0.1 1 891 424 80 ASP N N 131.307 0.1 1 892 425 81 PRO HA H 4.238 0.01 1 893 425 81 PRO HB2 H 2.293 0.01 2 894 425 81 PRO HB3 H 1.970 0.01 2 895 425 81 PRO HG2 H 1.828 0.01 2 896 425 81 PRO HG3 H 2.033 0.01 2 897 425 81 PRO HD2 H 3.725 0.01 2 898 425 81 PRO HD3 H 4.174 0.01 2 899 425 81 PRO C C 175.224 0.1 1 900 425 81 PRO CA C 62.488 0.1 1 901 425 81 PRO CB C 32.769 0.1 1 902 425 81 PRO CG C 27.541 0.1 1 903 425 81 PRO CD C 51.287 0.1 1 904 426 82 PHE H H 7.959 0.01 1 905 426 82 PHE HA H 3.946 0.01 1 906 426 82 PHE HB2 H 2.514 0.01 2 907 426 82 PHE HB3 H 2.788 0.01 2 908 426 82 PHE HD1 H 6.617 0.01 3 909 426 82 PHE HD2 H 6.617 0.01 3 910 426 82 PHE HE1 H 7.027 0.01 3 911 426 82 PHE HE2 H 7.027 0.01 3 912 426 82 PHE HZ H 7.118 0.01 1 913 426 82 PHE CA C 61.622 0.1 1 914 426 82 PHE CB C 40.352 0.1 1 915 426 82 PHE CD2 C 131.780 0.1 3 916 426 82 PHE CE2 C 130.493 0.1 3 917 426 82 PHE CZ C 128.812 0.1 1 918 426 82 PHE N N 127.212 0.1 1 stop_ save_