data_5594 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural insights into the U-box, a domain associated with multi-ubiquitination ; _BMRB_accession_number 5594 _BMRB_flat_file_name bmr5594.str _Entry_type original _Submission_date 2002-11-21 _Accession_date 2002-11-21 _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 Ohi Melanie D. . 2 'Vander Kooi' Craig W. . 3 Rosenberg Joshua A. . 4 Chazin Walter J. . 5 Gould Kathleen L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 259 "13C chemical shifts" 141 "15N chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-04-22 original author . stop_ _Original_release_date 2003-04-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Insights into the U-box, a Domain Associated with Multi-ubiquitination ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22547248 _PubMed_ID 12627222 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ohi Melanie D. . 2 'Vander Kooi' Craig W. . 3 Rosenberg Joshua A. . 4 Chazin Walter J. . 5 Gould Kathleen L. . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_volume 10 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 250 _Page_last 255 _Year 2003 _Details . loop_ _Keyword 'E3 ligase' Prp19 'Ubiquitin ligase' U-box stop_ save_ ################################## # Molecular system description # ################################## save_system_Prp19 _Saveframe_category molecular_system _Mol_system_name 'U-box from Prp19' _Abbreviation_common Prp19 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Prp19(1-73), ubox' $ubox stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ubox _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Prp19 _Abbreviation_common Prp19 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; MLCAISGKVPRRPVLSPKSR TIFEKSLLEQYVKDTGNDPI TNEPLSIEEIVE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 CYS 4 ALA 5 ILE 6 SER 7 GLY 8 LYS 9 VAL 10 PRO 11 ARG 12 ARG 13 PRO 14 VAL 15 LEU 16 SER 17 PRO 18 LYS 19 SER 20 ARG 21 THR 22 ILE 23 PHE 24 GLU 25 LYS 26 SER 27 LEU 28 LEU 29 GLU 30 GLN 31 TYR 32 VAL 33 LYS 34 ASP 35 THR 36 GLY 37 ASN 38 ASP 39 PRO 40 ILE 41 THR 42 ASN 43 GLU 44 PRO 45 LEU 46 SER 47 ILE 48 GLU 49 GLU 50 ILE 51 VAL 52 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1N87 "Solution Structure Of The U-Box Of Prp19" 100.00 56 100.00 100.00 6.55e-28 PDB 2BAY "Crystal Structure Of The Prp19 U-Box Dimer" 100.00 61 100.00 100.00 4.23e-28 DBJ GAA24853 "K7_Prp19p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 503 98.08 98.08 1.04e-25 EMBL CAA68103 "PSO4 [Saccharomyces cerevisiae]" 100.00 503 100.00 100.00 3.95e-26 EMBL CAA97487 "PRP19 [Saccharomyces cerevisiae]" 100.00 503 100.00 100.00 3.95e-26 EMBL CAY81203 "Prp19p [Saccharomyces cerevisiae EC1118]" 100.00 503 98.08 98.08 9.85e-26 GB AAA34912 "spliceosome [Saccharomyces cerevisiae]" 100.00 502 100.00 100.00 3.83e-26 GB AAM90948 "spliceosomal associated protein Pso4-1p [Saccharomyces cerevisiae]" 100.00 503 98.08 98.08 3.67e-25 GB AHY78374 "Prp19p [Saccharomyces cerevisiae YJM993]" 100.00 503 98.08 98.08 1.02e-25 GB EDN59512 "RNA splicing factor [Saccharomyces cerevisiae YJM789]" 100.00 503 98.08 98.08 1.07e-25 GB EDV09279 "pre-mRNA splicing factor PRP19 [Saccharomyces cerevisiae RM11-1a]" 100.00 503 98.08 98.08 1.02e-25 REF NP_013064 "E3 ubiquitin-protein ligase PRP19 [Saccharomyces cerevisiae S288c]" 100.00 503 100.00 100.00 3.95e-26 SP P32523 "RecName: Full=Pre-mRNA-processing factor 19 [Saccharomyces cerevisiae S288c]" 100.00 503 100.00 100.00 3.95e-26 TPG DAA09285 "TPA: E3 ubiquitin-protein ligase PRP19 [Saccharomyces cerevisiae S288c]" 100.00 503 100.00 100.00 3.95e-26 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ubox 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $ubox 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ubox 1.0 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM . NaCl 20 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ubox 0.75 mM [U-15N] 'sodium phosphate' 20 mM . NaCl 20 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ubox 1.0 mM . 'sodium phosphate' 20 mM . NaCl 20 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Task 'data processing' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task assignment 'peak integration' stop_ _Details ; Bartels, C., Xia, T., Billeter, M., Guntert, P. & Wuthrich, K. XEASY. J. Biomol. NMR 6(1995). ; save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task calibration 'structure calculation' stop_ _Details ; Guntert, P., Mumenthaler, C. & Wuthrich, K. Torsion angle dynamics for NMR structure calculation with the new program DYANA. J Mol Biol 273, 283-98. (1997). ; save_ save_Amber _Saveframe_category software _Name AMBER _Version 6 loop_ _Task 'restrained molecular dynamics' stop_ _Details ; Pearlman, D.A. et al. AMBER 4.1. (San Francisco, CA.: University of California, San Francisco, CA, 1995). ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_1H-1H_NOE_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOE' _Sample_label . save_ save_1H-1H_COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H COSY' _Sample_label . save_ save_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label . save_ save_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-1H-15N_NOE_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H-15N NOE' _Sample_label . save_ save_1H-1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H-15N TOCSY' _Sample_label . save_ save_1H-1H-13C_NOE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H-13C NOE' _Sample_label . save_ save_1H-1H-13C_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H-13C TOCSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOE' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H-15N NOE' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H-13C NOE' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H-13C TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.28 0.028 M pH 7.0 0.2 n/a temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_cs1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Prp19(1-73), ubox' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET HE H 1.92 0.02 1 2 . 1 MET CE C 14.12 0.2 1 3 . 2 LEU H H 7.41 0.02 1 4 . 2 LEU HA H 4.26 0.02 1 5 . 2 LEU CA C 50.010 0.2 1 6 . 2 LEU CB C 41.303 0.2 1 7 . 2 LEU N N 118.96 0.1 1 8 . 3 CYS H H 8.31 0.02 1 9 . 3 CYS HA H 3.96 0.02 1 10 . 3 CYS HB2 H 2.65 0.02 2 11 . 3 CYS HB3 H 3.06 0.02 2 12 . 3 CYS HG H 5.96 0.02 1 13 . 3 CYS CA C 56.56 0.2 1 14 . 3 CYS CB C 26.92 0.2 1 15 . 3 CYS N N 122.37 0.1 1 16 . 4 ALA H H 8.13 0.02 1 17 . 4 ALA HA H 3.98 0.02 1 18 . 4 ALA HB H 1.07 0.02 1 19 . 4 ALA CA C 51.31 0.2 1 20 . 4 ALA CB C 16.78 0.2 1 21 . 4 ALA N N 132.43 0.1 1 22 . 5 ILE H H 10.10 0.02 1 23 . 5 ILE HA H 4.07 0.02 1 24 . 5 ILE HB H 1.84 0.02 1 25 . 5 ILE HG12 H 0.93 0.02 2 26 . 5 ILE HG13 H 1.77 0.02 2 27 . 5 ILE HG2 H 0.91 0.02 1 28 . 5 ILE HD1 H 0.62 0.02 1 29 . 5 ILE CA C 61.24 0.2 1 30 . 5 ILE CB C 37.63 0.2 1 31 . 5 ILE CG1 C 25.49 0.2 1 32 . 5 ILE CG2 C 14.49 0.2 1 33 . 5 ILE CD1 C 10.92 0.2 1 34 . 5 ILE N N 121.54 0.1 1 35 . 6 SER H H 10.41 0.02 1 36 . 6 SER HA H 4.37 0.02 1 37 . 6 SER HB2 H 3.89 0.02 2 38 . 6 SER CA C 59.50 0.2 1 39 . 6 SER CB C 63.47 0.2 1 40 . 6 SER N N 119.90 0.1 1 41 . 7 GLY H H 8.57 0.02 1 42 . 7 GLY HA2 H 3.66 0.02 2 43 . 7 GLY HA3 H 3.95 0.02 2 44 . 7 GLY CA C 43.33 0.2 1 45 . 7 GLY N N 112.13 0.1 1 46 . 8 LYS H H 7.07 0.02 1 47 . 8 LYS HA H 4.53 0.02 1 48 . 8 LYS HB2 H 1.51 0.02 2 49 . 8 LYS HB3 H 1.78 0.02 2 50 . 8 LYS HG2 H 1.79 0.02 2 51 . 8 LYS HD2 H 1.31 0.02 2 52 . 8 LYS HE2 H 2.97 0.02 2 53 . 8 LYS CA C 50.92 0.2 1 54 . 8 LYS CB C 32.50 0.2 1 55 . 8 LYS CG C 21.39 0.2 1 56 . 8 LYS CD C 32.53 0.2 1 57 . 8 LYS CE C 39.34 0.2 1 58 . 8 LYS N N 116.19 0.1 1 59 . 9 VAL H H 8.50 0.02 1 60 . 9 VAL HA H 4.16 0.02 1 61 . 9 VAL HB H 1.84 0.02 1 62 . 9 VAL HG1 H 0.85 0.02 2 63 . 9 VAL CA C 57.94 0.2 1 64 . 9 VAL CB C 29.47 0.2 1 65 . 9 VAL N N 123.50 0.1 1 66 . 10 PRO HA H 4.44 0.02 1 67 . 10 PRO HB2 H 1.45 0.02 2 68 . 10 PRO HB3 H 1.81 0.02 2 69 . 10 PRO HD2 H 3.56 0.02 2 70 . 10 PRO HD3 H 3.99 0.02 2 71 . 10 PRO CA C 58.47 0.2 1 72 . 10 PRO CB C 29.56 0.2 1 73 . 10 PRO CD C 48.20 0.2 1 74 . 11 ARG H H 11.02 0.02 1 75 . 11 ARG HA H 4.16 0.02 1 76 . 11 ARG HB2 H 1.45 0.02 2 77 . 11 ARG HB3 H 1.815 0.02 2 78 . 11 ARG HG2 H 1.76 0.02 2 79 . 11 ARG HD2 H 3.56 0.02 2 80 . 11 ARG HD3 H 3.99 0.02 2 81 . 11 ARG CA C 55.12 0.2 1 82 . 11 ARG CB C 27.75 0.2 1 83 . 11 ARG CG C 25.05 0.2 1 84 . 11 ARG CD C 40.48 0.2 1 85 . 11 ARG N N 120.51 0.1 1 86 . 12 ARG H H 9.63 0.02 1 87 . 12 ARG HA H 4.74 0.02 1 88 . 12 ARG HB2 H 1.90 0.02 2 89 . 12 ARG HG2 H 1.51 0.02 2 90 . 12 ARG HG3 H 1.59 0.02 2 91 . 12 ARG HD2 H 3.04 0.02 2 92 . 12 ARG HD3 H 3.73 0.02 2 93 . 12 ARG CA C 49.51 0.2 1 94 . 12 ARG CB C 28.07 0.2 1 95 . 12 ARG CG C 23.76 0.2 1 96 . 12 ARG CD C 40.55 0.2 1 97 . 12 ARG N N 120.84 0.1 1 98 . 13 PRO HA H 4.57 0.02 1 99 . 13 PRO HD2 H 3.04 0.02 2 100 . 13 PRO HD3 H 3.74 0.02 2 101 . 13 PRO CA C 59.63 0.02 1 102 . 14 VAL H H 9.14 0.02 1 103 . 14 VAL HA H 5.08 0.02 1 104 . 14 VAL HB H 2.00 0.02 1 105 . 14 VAL HG1 H 0.86 0.02 2 106 . 14 VAL HG2 H 0.81 0.02 2 107 . 14 VAL CA C 55.30 0.2 1 108 . 14 VAL CB C 32.63 0.2 1 109 . 14 VAL CG1 C 18.72 0.2 2 110 . 14 VAL CG2 C 17.66 0.2 2 111 . 14 VAL N N 114.68 0.1 1 112 . 15 LEU H H 9.16 0.02 1 113 . 15 LEU HA H 5.27 0.02 1 114 . 15 LEU HB2 H 1.56 0.02 2 115 . 15 LEU HB3 H 1.17 0.02 2 116 . 15 LEU HG H 1.40 0.02 1 117 . 15 LEU HD1 H 0.58 0.02 2 118 . 15 LEU CA C 49.26 0.2 1 119 . 15 LEU CB C 44.11 0.2 1 120 . 15 LEU CG C 24.05 0.2 1 121 . 15 LEU CD1 C 24.04 0.2 2 122 . 15 LEU N N 120.88 0.1 1 123 . 16 SER H H 7.86 0.02 1 124 . 16 SER HA H 5.13 0.02 1 125 . 16 SER HB2 H 3.78 0.02 2 126 . 16 SER HB3 H 4.35 0.02 2 127 . 16 SER CA C 49.19 0.2 1 128 . 16 SER CB C 62.29 0.2 1 129 . 16 SER N N 116.33 0.1 1 130 . 18 LYS H H 7.46 0.02 1 131 . 18 LYS HA H 4.36 0.02 1 132 . 18 LYS HB2 H 1.65 0.02 2 133 . 18 LYS HB3 H 1.51 0.02 2 134 . 18 LYS HG2 H 2.03 0.02 2 135 . 18 LYS HD2 H 1.88 0.02 2 136 . 18 LYS HE2 H 3.13 0.02 2 137 . 18 LYS HE3 H 2.80 0.02 2 138 . 18 LYS CA C 52.81 0.2 1 139 . 18 LYS CB C 27.25 0.2 1 140 . 18 LYS CE C 39.49 0.2 1 141 . 18 LYS N N 115.43 0.1 1 142 . 19 SER H H 6.89 0.02 1 143 . 19 SER HA H 4.14 0.02 1 144 . 19 SER HB2 H 3.87 0.02 2 145 . 19 SER CA C 55.46 0.2 1 146 . 19 SER CB C 60.66 0.2 1 147 . 19 SER N N 107.92 0.1 1 148 . 20 ARG H H 8.21 0.02 1 149 . 20 ARG HA H 3.74 0.02 1 150 . 20 ARG HB2 H 2.05 0.02 2 151 . 20 ARG HG2 H 1.38 0.02 2 152 . 20 ARG HD2 H 2.28 0.02 2 153 . 20 ARG N N 119.17 0.1 1 154 . 21 THR H H 6.81 0.02 1 155 . 21 THR HA H 4.19 0.02 1 156 . 21 THR HB H 3.78 0.02 1 157 . 21 THR HG2 H 0.75 0.02 1 158 . 21 THR CA C 57.26 0.2 1 159 . 21 THR CB C 68.50 0.2 1 160 . 21 THR CG2 C 19.00 0.2 1 161 . 21 THR N N 110.00 0.1 1 162 . 22 ILE H H 7.70 0.02 1 163 . 22 ILE HA H 4.96 0.02 1 164 . 22 ILE HB H 1.65 0.02 1 165 . 22 ILE HG12 H 1.08 0.02 2 166 . 22 ILE HG2 H 0.60 0.02 1 167 . 22 ILE HD1 H 1.38 0.02 1 168 . 22 ILE CA C 56.03 0.2 1 169 . 22 ILE CB C 35.58 0.2 1 170 . 22 ILE CG1 C 24.50 0.2 2 171 . 22 ILE CG2 C 15.70 0.2 2 172 . 22 ILE N N 122.83 0.1 1 173 . 23 PHE H H 8.76 0.02 1 174 . 23 PHE HA H 5.54 0.02 1 175 . 23 PHE HB2 H 3.08 0.02 2 176 . 23 PHE HB3 H 2.28 0.02 2 177 . 23 PHE HD1 H 7.04 0.02 3 178 . 23 PHE HD2 H 7.20 0.02 3 179 . 23 PHE HE1 H 6.93 0.02 3 180 . 23 PHE HE2 H 6.94 0.02 3 181 . 23 PHE HZ H 7.09 0.02 1 182 . 23 PHE CA C 48.48 0.2 1 183 . 23 PHE CB C 43.24 0.2 1 184 . 23 PHE N N 118.31 0.1 1 185 . 24 GLU H H 10.49 0.02 1 186 . 24 GLU HA H 5.98 0.02 1 187 . 24 GLU HB2 H 2.41 0.02 2 188 . 24 GLU HB3 H 2.06 0.02 2 189 . 24 GLU HG2 H 2.08 0.02 2 190 . 24 GLU HG3 H 2.40 0.02 2 191 . 24 GLU CA C 53.67 0.2 1 192 . 24 GLU CB C 28.6 0.2 1 193 . 24 GLU CG C 33.50 0.2 1 194 . 24 GLU N N 121.10 0.1 1 195 . 25 LYS H H 8.79 0.02 1 196 . 25 LYS HA H 3.75 0.02 1 197 . 25 LYS HB2 H 1.82 0.02 2 198 . 25 LYS HE2 H 2.98 0.02 2 199 . 25 LYS CA C 59.55 0.2 1 200 . 25 LYS CB C 29.82 0.2 1 201 . 25 LYS N N 131.57 0.1 1 202 . 26 SER H H 9.35 0.02 1 203 . 26 SER HA H 4.17 0.02 1 204 . 26 SER HB2 H 3.84 0.02 2 205 . 26 SER CA C 59.00 0.2 1 206 . 26 SER CB C 59.04 0.2 1 207 . 26 SER N N 111.17 0.1 1 208 . 27 LEU H H 6.89 0.02 1 209 . 27 LEU HA H 4.26 0.02 1 210 . 27 LEU HB2 H 1.96 0.02 2 211 . 27 LEU HG H 1.52 0.02 1 212 . 27 LEU HD1 H 0.87 0.02 2 213 . 27 LEU HD2 H 1.12 0.02 2 214 . 27 LEU CA C 53.82 0.2 1 215 . 27 LEU CB C 38.77 0.2 1 216 . 27 LEU CG C 22.98 0.2 1 217 . 27 LEU N N 119.53 0.1 1 218 . 28 LEU H H 8.00 0.02 1 219 . 28 LEU HA H 3.87 0.02 1 220 . 28 LEU HB2 H 1.55 0.02 2 221 . 28 LEU HG H 1.33 0.02 1 222 . 28 LEU HD1 H -0.15 0.02 2 223 . 28 LEU HD2 H 0.45 0.02 2 224 . 28 LEU CA C 54.55 0.2 1 225 . 28 LEU CB C 37.55 0.2 1 226 . 28 LEU CG C 23.47 0.2 1 227 . 28 LEU CD1 C 18.77 0.2 2 228 . 28 LEU CD2 C 23.85 0.2 2 229 . 28 LEU N N 120.41 0.1 1 230 . 29 GLU H H 8.66 0.02 1 231 . 29 GLU HA H 3.54 0.02 1 232 . 29 GLU HB2 H 2.02 0.02 2 233 . 29 GLU HB3 H 1.81 0.02 2 234 . 29 GLU HG2 H 2.51 0.02 2 235 . 29 GLU CA C 57.32 0.2 1 236 . 29 GLU CB C 26.80 0.2 1 237 . 29 GLU N N 116.12 0.1 1 238 . 30 GLN H H 7.52 0.02 1 239 . 30 GLN HA H 3.84 0.02 1 240 . 30 GLN HB2 H 2.22 0.02 2 241 . 30 GLN HB3 H 2.06 0.02 2 242 . 30 GLN HG2 H 2.39 0.02 2 243 . 30 GLN HE21 H 7.80 0.02 2 244 . 30 GLN HE22 H 6.80 0.02 2 245 . 30 GLN CA C 55.43 0.2 1 246 . 30 GLN CB C 25.57 0.2 1 247 . 30 GLN N N 116.66 0.1 1 248 . 31 TYR H H 7.67 0.02 1 249 . 31 TYR HA H 4.08 0.02 1 250 . 31 TYR HB2 H 3.02 0.02 2 251 . 31 TYR HB3 H 3.06 0.02 2 252 . 31 TYR HD1 H 7.03 0.02 3 253 . 31 TYR HD2 H 7.21 0.02 3 254 . 31 TYR HE1 H 6.53 0.02 3 255 . 31 TYR HE2 H 6.67 0.02 3 256 . 31 TYR CA C 59.53 0.2 1 257 . 31 TYR CB C 36.13 0.2 1 258 . 31 TYR N N 119.82 0.1 1 259 . 32 VAL H H 8.79 0.02 1 260 . 32 VAL HA H 3.52 0.02 1 261 . 32 VAL HB H 1.93 0.02 1 262 . 32 VAL HG1 H 0.81 0.02 2 263 . 32 VAL CA C 63.48 0.2 1 264 . 32 VAL CB C 29.00 0.2 1 265 . 32 VAL CG1 C 21.71 0.2 2 266 . 32 VAL N N 120.83 0.1 1 267 . 33 LYS H H 8.44 0.02 1 268 . 33 LYS HA H 3.89 0.02 1 269 . 33 LYS HB2 H 1.60 0.02 2 270 . 33 LYS HG2 H 1.62 0.02 2 271 . 33 LYS HD2 H 1.56 0.02 2 272 . 33 LYS HE2 H 2.83 0.02 2 273 . 33 LYS CA C 57.24 0.2 1 274 . 33 LYS CB C 29.23 0.2 1 275 . 33 LYS CG C 23.04 0.2 1 276 . 33 LYS CD C 26.53 0.2 1 277 . 33 LYS CE C 39.09 0.2 1 278 . 33 LYS N N 122.66 0.1 1 279 . 34 ASP H H 7.86 0.02 1 280 . 34 ASP HA H 4.42 0.02 1 281 . 34 ASP HB2 H 2.42 0.02 2 282 . 34 ASP HB3 H 2.60 0.02 2 283 . 34 ASP CA C 54.01 0.2 1 284 . 34 ASP CB C 38.12 0.2 1 285 . 34 ASP N N 116.34 0.1 1 286 . 35 THR H H 8.03 0.02 1 287 . 35 THR HA H 4.38 0.02 1 288 . 35 THR HB H 3.94 0.02 1 289 . 35 THR HG2 H 0.65 0.02 1 290 . 35 THR CA C 59.58 0.2 1 291 . 35 THR CB C 69.48 0.2 1 292 . 35 THR CG2 C 17.42 0.2 1 293 . 35 THR N N 106.63 0.1 1 294 . 36 GLY H H 8.88 0.02 1 295 . 36 GLY HA2 H 3.95 0.02 2 296 . 36 GLY HA3 H 4.00 0.02 2 297 . 36 GLY CA C 42.99 0.2 1 298 . 36 GLY N N 111.58 0.1 1 299 . 37 ASN H H 8.06 0.02 1 300 . 37 ASN HA H 5.43 0.02 1 301 . 37 ASN HB2 H 2.51 0.02 2 302 . 37 ASN HB3 H 2.46 0.02 2 303 . 37 ASN HD21 H 6.95 0.02 2 304 . 37 ASN HD22 H 6.25 0.02 2 305 . 37 ASN CA C 48.60 0.2 1 306 . 37 ASN CB C 39.84 0.2 1 307 . 37 ASN N N 116.50 0.1 1 308 . 38 ASP H H 8.63 0.02 1 309 . 38 ASP HA H 4.49 0.02 1 310 . 38 ASP HB2 H 2.78 0.02 2 311 . 38 ASP HB3 H 2.27 0.02 2 312 . 38 ASP CA C 48.53 0.2 1 313 . 38 ASP CB C 41.45 0.2 1 314 . 38 ASP N N 116.75 0.1 1 315 . 39 PRO HA H 4.01 0.02 1 316 . 39 PRO HB2 H 1.40 0.02 2 317 . 39 PRO HB3 H 0.64 0.02 2 318 . 39 PRO HG2 H 0.98 0.02 2 319 . 39 PRO HD2 H 3.063 0.02 2 320 . 39 PRO HD3 H 3.21 0.02 2 321 . 39 PRO CA C 62.03 0.2 1 322 . 39 PRO CB C 28.10 0.2 1 323 . 39 PRO CG C 25.33 0.2 1 324 . 39 PRO CD C 47.11 0.2 1 325 . 40 ILE H H 8.99 0.02 1 326 . 40 ILE HA H 4.11 0.02 1 327 . 40 ILE HB H 2.27 0.02 1 328 . 40 ILE HG12 H 1.43 0.02 2 329 . 40 ILE HG2 H 1.29 0.02 1 330 . 40 ILE HD1 H 0.88 0.02 1 331 . 40 ILE CA C 58.30 0.2 1 332 . 40 ILE CB C 33.73 0.2 1 333 . 40 ILE CG1 C 25.50 0.2 1 334 . 40 ILE CG2 C 14.39 0.2 1 335 . 40 ILE CD1 C 8.49 0.2 1 336 . 40 ILE N N 119.13 0.1 1 337 . 41 THR H H 8.68 0.02 1 338 . 41 THR HA H 4.35 0.02 1 339 . 41 THR HB H 4.28 0.02 1 340 . 41 THR HG1 H 5.80 0.02 1 341 . 41 THR HG2 H 0.96 0.02 1 342 . 41 THR CA C 58.49 0.2 1 343 . 41 THR CB C 66.30 0.2 1 344 . 41 THR CG2 C 19.04 0.2 1 345 . 41 THR N N 108.40 0.1 1 346 . 42 ASN H H 8.03 0.02 1 347 . 42 ASN HA H 4.41 0.02 1 348 . 42 ASN HB2 H 3.01 0.02 2 349 . 42 ASN HB3 H 2.80 0.02 2 350 . 42 ASN CA C 52.17 0.2 1 351 . 42 ASN CB C 35.81 0.2 1 352 . 42 ASN N N 115.25 0.1 1 353 . 43 GLU H H 7.21 0.02 1 354 . 43 GLU HA H 4.51 0.02 1 355 . 43 GLU HB2 H 1.53 0.02 2 356 . 43 GLU HB3 H 1.98 0.02 2 357 . 43 GLU HG2 H 2.16 0.02 2 358 . 43 GLU HG3 H 1.99 0.02 2 359 . 43 GLU CA C 51.03 0.2 1 360 . 43 GLU CB C 28.79 0.2 1 361 . 43 GLU CG C 34.39 0.2 1 362 . 43 GLU N N 117.21 0.1 1 363 . 44 PRO HA H 4.91 0.02 1 364 . 44 PRO HB2 H 2.28 0.02 2 365 . 44 PRO HB3 H 1.77 0.02 2 366 . 44 PRO HG2 H 2.80 0.02 2 367 . 44 PRO HG3 H 2.89 0.02 2 368 . 44 PRO HD2 H 3.55 0.02 2 369 . 44 PRO HD3 H 3.85 0.02 2 370 . 44 PRO CA C 60.67 0.2 1 371 . 44 PRO CB C 29.56 0.2 1 372 . 44 PRO CG C 25.50 0.2 1 373 . 45 LEU H H 8.49 0.02 1 374 . 45 LEU HA H 4.45 0.02 1 375 . 45 LEU HB2 H 1.31 0.02 2 376 . 45 LEU HB3 H 1.19 0.02 2 377 . 45 LEU HG H 1.17 0.02 1 378 . 45 LEU HD1 H 0.76 0.02 2 379 . 45 LEU CA C 51.20 0.2 1 380 . 45 LEU CB C 43.48 0.2 1 381 . 45 LEU CG C 21.97 0.2 1 382 . 45 LEU CD1 C 23.16 0.2 2 383 . 45 LEU N N 124.56 0.1 1 384 . 46 SER H H 8.61 0.02 1 385 . 46 SER HA H 4.46 0.02 1 386 . 46 SER HB2 H 3.93 0.02 2 387 . 46 SER HB3 H 3.80 0.02 2 388 . 46 SER CA C 53.02 0.2 1 389 . 46 SER CB C 62.26 0.2 1 390 . 46 SER N N 119.17 0.1 1 391 . 47 ILE H H 8.84 0.02 1 392 . 47 ILE HA H 3.77 0.02 1 393 . 47 ILE HB H 1.85 0.02 1 394 . 47 ILE HG12 H 1.51 0.02 2 395 . 47 ILE HG2 H 1.32 0.02 1 396 . 47 ILE HD1 H 0.80 0.02 1 397 . 47 ILE CA C 60.73 0.2 1 398 . 47 ILE CB C 34.68 0.2 1 399 . 47 ILE CG1 C 25.74 0.2 1 400 . 47 ILE CG2 C 23.86 0.2 1 401 . 47 ILE CD1 C 12.49 0.2 1 402 . 47 ILE N N 123.53 0.1 1 403 . 48 GLU H H 8.81 0.02 1 404 . 48 GLU HA H 4.10 0.02 1 405 . 48 GLU HB2 H 2.24 0.02 2 406 . 48 GLU HB3 H 1.96 0.02 2 407 . 48 GLU HG2 H 0.84 0.02 2 408 . 48 GLU HG3 H 0.56 0.02 2 409 . 48 GLU CA C 55.78 0.2 1 410 . 48 GLU CB C 25.00 0.2 1 411 . 48 GLU CG C 27.49 0.2 1 412 . 48 GLU N N 117.96 0.1 1 413 . 49 GLU H H 7.61 0.02 1 414 . 49 GLU HA H 4.16 0.02 1 415 . 49 GLU HB2 H 2.29 0.02 2 416 . 49 GLU HG2 H 1.97 0.02 2 417 . 49 GLU HG3 H 2.15 0.02 2 418 . 49 GLU CA C 53.26 0.2 1 419 . 49 GLU CB C 28.33 0.2 1 420 . 49 GLU CG C 27.00 0.2 1 421 . 49 GLU N N 116.309 0.1 1 422 . 50 ILE H H 7.09 0.02 1 423 . 50 ILE HA H 3.66 0.02 1 424 . 50 ILE HB H 1.96 0.02 1 425 . 50 ILE HG12 H 1.32 0.02 2 426 . 50 ILE HG2 H 0.81 0.02 1 427 . 50 ILE HD1 H 0.50 0.02 1 428 . 50 ILE CA C 61.00 0.2 1 429 . 50 ILE CB C 35.42 0.2 1 430 . 50 ILE N N 118.71 0.1 1 431 . 51 VAL H H 8.23 0.02 1 432 . 51 VAL HA H 4.16 0.02 1 433 . 51 VAL HB H 2.02 0.02 1 434 . 51 VAL HG1 H 0.95 0.02 2 435 . 51 VAL HG2 H 0.78 0.02 2 436 . 51 VAL CA C 58.51 0.2 1 437 . 51 VAL CB C 31.22 0.2 1 438 . 51 VAL CG1 C 19.06 0.2 2 439 . 51 VAL CG2 C 19.07 0.2 2 440 . 51 VAL N N 127.98 0.1 1 441 . 52 GLU H H 9.02 0.02 1 442 . 52 GLU HA H 4.34 0.02 1 443 . 52 GLU HB2 H 1.94 0.02 2 444 . 52 GLU HG2 H 2.25 0.02 2 445 . 52 GLU CA C 54.00 0.2 1 446 . 52 GLU N N 128.59 0.1 1 stop_ save_