data_5500 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Parkin binds the Rpn10 subunit of 26S proteasomes with the ubiquitin-like domain ; _BMRB_accession_number 5500 _BMRB_flat_file_name bmr5500.str _Entry_type original _Submission_date 2002-08-13 _Accession_date 2002-08-13 _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 Sakata Eri . . 2 Yamaguchi Yoshiki . . 3 Kurimoto Eiji . . 4 Kikuchi Jun . . 5 Yokoyama Shigeyuki . . 6 Kawahara Hiroyuki . . 7 Yokosawa Hideyoshi . . 8 Hattori Nobutaka . . 9 Mizuno Yoshikuni . . 10 Tanaka Keiji . . 11 Kato Koichi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 148 "13C chemical shifts" 216 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-03-10 original author . stop_ _Original_release_date 2003-03-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Parkin binds the Rpn10 subunit of 26S proteasomes with the ubiquitin-like domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sakata Eri . . 2 Yamaguchi Yoshiki . . 3 Kurimoto Eiji . . 4 Kikuchi Jun . . 5 Yokoyama Shigeyuki . . 6 Kawahara Hiroyuki . . 7 Yokosawa Hideyoshi . . 8 Hattori Nobutaka . . 9 Mizuno Yoshikuni . . 10 Tanaka Keiji . . 11 Kato Koichi . . stop_ _Journal_abbreviation 'EMBO Rep.' _Journal_volume 4 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 301 _Page_last 306 _Year 2003 _Details . loop_ _Keyword parkin 'ubiquitin-like domain' proteasome stop_ save_ ################################## # Molecular system description # ################################## save_system_Ubl _Saveframe_category molecular_system _Mol_system_name 'parkin ubiquitin-like domain' _Abbreviation_common Ubl _Enzyme_commission_number 6.3.2.19 loop_ _Mol_system_component_name _Mol_label Ubl $Ubl stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'ubiquitin-protein ligase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ubl _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Parkin ubiquitin-like domain' _Abbreviation_common Ubl _Molecular_mass 9235 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; GPLGSMIVFVRFNSSHGFPV EVDSDTSIFQLKEVVAKRQG VPADQLRVIFAGKELRNDWT VQNCDLDQQSIVHIVQRPWR K ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 PRO 3 -2 LEU 4 -1 GLY 5 0 SER 6 1 MET 7 2 ILE 8 3 VAL 9 4 PHE 10 5 VAL 11 6 ARG 12 7 PHE 13 8 ASN 14 9 SER 15 10 SER 16 11 HIS 17 12 GLY 18 13 PHE 19 14 PRO 20 15 VAL 21 16 GLU 22 17 VAL 23 18 ASP 24 19 SER 25 20 ASP 26 21 THR 27 22 SER 28 23 ILE 29 24 PHE 30 25 GLN 31 26 LEU 32 27 LYS 33 28 GLU 34 29 VAL 35 30 VAL 36 31 ALA 37 32 LYS 38 33 ARG 39 34 GLN 40 35 GLY 41 36 VAL 42 37 PRO 43 38 ALA 44 39 ASP 45 40 GLN 46 41 LEU 47 42 ARG 48 43 VAL 49 44 ILE 50 45 PHE 51 46 ALA 52 47 GLY 53 48 LYS 54 49 GLU 55 50 LEU 56 51 ARG 57 52 ASN 58 53 ASP 59 54 TRP 60 55 THR 61 56 VAL 62 57 GLN 63 58 ASN 64 59 CYS 65 60 ASP 66 61 LEU 67 62 ASP 68 63 GLN 69 64 GLN 70 65 SER 71 66 ILE 72 67 VAL 73 68 HIS 74 69 ILE 75 70 VAL 76 71 GLN 77 72 ARG 78 73 PRO 79 74 TRP 80 75 ARG 81 76 LYS 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 1IYF "Solution Structure Of Ubiquitin-Like Domain Of Human Parkin" 100.00 81 100.00 100.00 3.13e-51 DBJ BAA25751 "Parkin [Homo sapiens]" 93.83 465 100.00 100.00 1.08e-46 DBJ BAF43729 "parkin 2 [Homo sapiens]" 93.83 465 100.00 100.00 4.32e-44 DBJ BAF85279 "unnamed protein product [Homo sapiens]" 93.83 465 100.00 100.00 3.74e-44 DBJ BAI46122 "Parkinson disease (autosomal recessive, juvenile) 2, parkin [synthetic construct]" 93.83 465 100.00 100.00 3.74e-44 EMBL CAH90914 "hypothetical protein [Pongo abelii]" 70.37 316 98.25 98.25 8.06e-31 GB AAH22014 "PARK2 protein [Homo sapiens]" 93.83 387 100.00 100.00 7.23e-45 GB ABC74794 "Parkin, partial [Sus scrofa]" 66.67 54 98.15 98.15 1.61e-28 GB ABN46990 "parkin 2 [Homo sapiens]" 93.83 465 100.00 100.00 9.84e-47 GB ACL68652 "parkin [Macaca fascicularis]" 93.83 465 97.37 97.37 3.98e-44 GB ACL98151 "parkin variant SV11bINS [Macaca fascicularis]" 93.83 489 97.37 97.37 6.48e-44 REF NP_001125521 "E3 ubiquitin-protein ligase parkin [Pongo abelii]" 70.37 316 98.25 98.25 8.06e-31 REF NP_001274591 "parkinson protein 2, E3 ubiquitin protein ligase (parkin) [Macaca fascicularis]" 93.83 465 97.37 97.37 3.98e-44 REF NP_004553 "E3 ubiquitin-protein ligase parkin isoform 1 [Homo sapiens]" 93.83 465 100.00 100.00 3.74e-44 REF NP_054642 "E3 ubiquitin-protein ligase parkin isoform 2 [Homo sapiens]" 93.83 437 100.00 100.00 6.28e-47 REF NP_054643 "E3 ubiquitin-protein ligase parkin isoform 3 [Homo sapiens]" 70.37 316 100.00 100.00 1.16e-31 SP O60260 "RecName: Full=E3 ubiquitin-protein ligase parkin; AltName: Full=Parkinson juvenile disease protein 2; Short=Parkinson disease p" 93.83 465 100.00 100.00 3.74e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ubl 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_type _Vector_name $Ubl 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3)Codonplus plasmid GEX6P stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Ubl 0.1 mM 0.08 0.1 '[U-98% 13C; U-98% 15N]' 'potasium phosphate buffer' 50 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Task 'raw spectral data processing' 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'solution structure refinement' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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 . save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label . save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label . save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label . save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label . save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_15N-edited_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited TOCSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 n/a temperature 303 2 K 'ionic strength' 0.3 0.01 M 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 H2O H 1 protons ppm 4.714 internal direct cylindrical internal parallel 1.0 TSP C 13 'methyl protons' ppm -0.015 external indirect cylindrical external parallel 0.2514494921 DSS N 15 'methyl protons' ppm 0.00 external indirect cylindrical external parallel 0.10132905212 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Ubl _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 . 6 MET N N 122.346 0.05 1 2 . 6 MET HA H 4.714 0.05 1 3 . 6 MET C C 173.351 0.05 1 4 . 6 MET CA C 54.829 0.05 1 5 . 6 MET CB C 35.981 0.05 1 6 . 6 MET H H 8.97 0.05 1 7 . 7 ILE N N 122.573 0.05 1 8 . 7 ILE HA H 4.753 0.05 1 9 . 7 ILE C C 176.035 0.05 1 10 . 7 ILE CA C 59.083 0.05 1 11 . 7 ILE CB C 41.533 0.05 1 12 . 7 ILE H H 8.065 0.05 1 13 . 8 VAL N N 122.117 0.05 1 14 . 8 VAL HA H 4.447 0.05 1 15 . 8 VAL C C 173.761 0.05 1 16 . 8 VAL CA C 59.511 0.05 1 17 . 8 VAL CB C 34.369 0.05 1 18 . 8 VAL H H 8.558 0.05 1 19 . 9 PHE N N 125.569 0.05 1 20 . 9 PHE HA H 4.655 0.05 1 21 . 9 PHE C C 174.201 0.05 1 22 . 9 PHE CA C 58.381 0.05 1 23 . 9 PHE CB C 40.569 0.05 1 24 . 9 PHE H H 8.882 0.05 1 25 . 10 VAL N N 124.162 0.05 1 26 . 10 VAL HA H 4.612 0.05 1 27 . 10 VAL C C 174.746 0.05 1 28 . 10 VAL CA C 60.059 0.05 1 29 . 10 VAL CB C 40.554 0.05 1 30 . 10 VAL H H 8.281 0.05 1 31 . 11 ARG N N 126.208 0.05 1 32 . 11 ARG HA H 4.416 0.05 1 33 . 11 ARG C C 174.76 0.05 1 34 . 11 ARG CA C 60.446 0.05 1 35 . 11 ARG CB C 31.421 0.05 1 36 . 11 ARG H H 8.512 0.05 1 37 . 12 PHE N N 129.271 0.05 1 38 . 12 PHE C C 174.661 0.05 1 39 . 12 PHE CA C 56.039 0.05 1 40 . 12 PHE CB C 41.082 0.05 1 41 . 12 PHE H H 8.481 0.05 1 42 . 13 ASN N N 125.115 0.05 1 43 . 13 ASN HA H 4.697 0.05 1 44 . 13 ASN CA C 54.736 0.05 1 45 . 13 ASN H H 9.021 0.05 1 46 . 14 SER CA C 55.082 0.05 1 47 . 14 SER H H 7.65 0.05 1 48 . 15 SER N N 120.031 0.05 1 49 . 15 SER HA H 3.894 0.05 1 50 . 15 SER C C 174.311 0.05 1 51 . 15 SER CA C 59.098 0.05 1 52 . 15 SER CB C 64.593 0.05 1 53 . 15 SER H H 8.319 0.05 1 54 . 16 HIS N N 119.395 0.05 1 55 . 16 HIS HA H 4.706 0.05 1 56 . 16 HIS C C 172.791 0.05 1 57 . 16 HIS CA C 56.272 0.05 1 58 . 16 HIS CB C 30.59 0.05 1 59 . 16 HIS H H 8.272 0.05 1 60 . 17 GLY N N 112.5 0.05 1 61 . 17 GLY HA2 H 4.716 0.05 1 62 . 17 GLY C C 172.791 0.05 1 63 . 17 GLY CA C 45.604 0.05 1 64 . 17 GLY H H 8.726 0.05 1 65 . 18 PHE N N 120.258 0.05 1 66 . 18 PHE HA H 4.414 0.05 1 67 . 18 PHE CA C 53.832 0.05 1 68 . 18 PHE CB C 38.672 0.05 1 69 . 18 PHE H H 8.173 0.05 1 70 . 19 PRO HA H 4.821 0.05 1 71 . 19 PRO C C 177.151 0.05 1 72 . 19 PRO CA C 61.727 0.05 1 73 . 19 PRO CB C 32.67 0.05 1 74 . 20 VAL N N 121.12 0.05 1 75 . 20 VAL HA H 4.258 0.05 1 76 . 20 VAL C C 173.7 0.05 1 77 . 20 VAL CA C 61.556 0.05 1 78 . 20 VAL CB C 35.328 0.05 1 79 . 20 VAL H H 9.021 0.05 1 80 . 21 GLU N N 126.885 0.05 1 81 . 21 GLU HA H 4.941 0.05 1 82 . 21 GLU C C 177.361 0.05 1 83 . 21 GLU CA C 55.776 0.05 1 84 . 21 GLU CB C 30.073 0.05 1 85 . 21 GLU H H 8.301 0.05 1 86 . 22 VAL N N 118.669 0.05 1 87 . 22 VAL HA H 4.748 0.05 1 88 . 22 VAL C C 173.575 0.05 1 89 . 22 VAL CA C 58.893 0.05 1 90 . 22 VAL CB C 35.137 0.05 1 91 . 22 VAL H H 8.862 0.05 1 92 . 23 ASP N N 119.622 0.05 1 93 . 23 ASP HA H 5.06 0.05 1 94 . 23 ASP C C 177.485 0.05 1 95 . 23 ASP CA C 52.825 0.05 1 96 . 23 ASP CB C 43.605 0.05 1 97 . 23 ASP H H 8.486 0.05 1 98 . 24 SER N N 115.9 0.05 1 99 . 24 SER HA H 3.893 0.05 1 100 . 24 SER C C 173.759 0.05 1 101 . 24 SER CA C 61.666 0.05 1 102 . 24 SER CB C 63.679 0.05 1 103 . 24 SER H H 8.497 0.05 1 104 . 25 ASP N N 116.354 0.05 1 105 . 25 ASP HA H 4.782 0.05 1 106 . 25 ASP C C 176.001 0.05 1 107 . 25 ASP CA C 53.238 0.05 1 108 . 25 ASP CB C 40.879 0.05 1 109 . 25 ASP H H 8.003 0.05 1 110 . 26 THR N N 117.262 0.05 1 111 . 26 THR HA H 4.155 0.05 1 112 . 26 THR C C 173.891 0.05 1 113 . 26 THR CA C 64.496 0.05 1 114 . 26 THR CB C 69.852 0.05 1 115 . 26 THR H H 7.71 0.05 1 116 . 27 SER N N 123.571 0.05 1 117 . 27 SER HA H 4.244 0.05 1 118 . 27 SER C C 175.631 0.05 1 119 . 27 SER CA C 56.818 0.05 1 120 . 27 SER CB C 66.108 0.05 1 121 . 27 SER H H 8.887 0.05 1 122 . 28 ILE N N 123.481 0.05 1 123 . 28 ILE HA H 4.692 0.05 1 124 . 28 ILE C C 179.001 0.05 1 125 . 28 ILE CA C 61.832 0.05 1 126 . 28 ILE CB C 33.446 0.05 1 127 . 28 ILE H H 8.8 0.05 1 128 . 29 PHE N N 121.71 0.05 1 129 . 29 PHE HA H 3.971 0.05 1 130 . 29 PHE C C 177.103 0.05 1 131 . 29 PHE CA C 62.35 0.05 1 132 . 29 PHE CB C 28.682 0.05 1 133 . 29 PHE H H 8.965 0.05 1 134 . 30 GLN N N 119.577 0.05 1 135 . 30 GLN HA H 3.97 0.05 1 136 . 30 GLN C C 179.238 0.05 1 137 . 30 GLN CA C 58.902 0.05 1 138 . 30 GLN CB C 28.448 0.05 1 139 . 30 GLN H H 7.967 0.05 1 140 . 31 LEU N N 122.3 0.05 1 141 . 31 LEU HA H 4.001 0.05 1 142 . 31 LEU C C 178.401 0.05 1 143 . 31 LEU CA C 59.195 0.05 1 144 . 31 LEU H H 8.065 0.05 1 145 . 32 LYS N N 118.26 0.05 1 146 . 32 LYS HA H 3.966 0.05 1 147 . 32 LYS C C 177.869 0.05 1 148 . 32 LYS CA C 60.722 0.05 1 149 . 32 LYS CB C 32.266 0.05 1 150 . 32 LYS H H 8.409 0.05 1 151 . 33 GLU N N 118.941 0.05 1 152 . 33 GLU HA H 3.825 0.05 1 153 . 33 GLU C C 179.401 0.05 1 154 . 33 GLU CA C 60.017 0.05 1 155 . 33 GLU CB C 29.293 0.05 1 156 . 33 GLU H H 7.952 0.05 1 157 . 34 VAL N N 120.394 0.05 1 158 . 34 VAL HA H 3.67 0.05 1 159 . 34 VAL C C 179.281 0.05 1 160 . 34 VAL CA C 66.593 0.05 1 161 . 34 VAL CB C 31.217 0.05 1 162 . 34 VAL H H 7.792 0.05 1 163 . 35 VAL N N 121.574 0.05 1 164 . 35 VAL HA H 3.44 0.05 1 165 . 35 VAL C C 176.781 0.05 1 166 . 35 VAL CA C 66.521 0.05 1 167 . 35 VAL CB C 31.721 0.05 1 168 . 35 VAL H H 7.797 0.05 1 169 . 36 ALA N N 124.661 0.05 1 170 . 36 ALA HA H 3.872 0.05 1 171 . 36 ALA C C 180.581 0.05 1 172 . 36 ALA CA C 55.676 0.05 1 173 . 36 ALA CB C 18.5715 0.05 1 174 . 36 ALA H H 9.103 0.05 1 175 . 37 LYS N N 118.581 0.05 1 176 . 37 LYS HA H 4.016 0.05 1 177 . 37 LYS C C 179.181 0.05 1 178 . 37 LYS CA C 58.768 0.05 1 179 . 37 LYS CB C 32.349 0.05 1 180 . 37 LYS H H 7.689 0.05 1 181 . 38 ARG N N 119.531 0.05 1 182 . 38 ARG HA H 3.953 0.05 1 183 . 38 ARG C C 178.071 0.05 1 184 . 38 ARG CA C 58.702 0.05 1 185 . 38 ARG CB C 31.021 0.05 1 186 . 38 ARG H H 7.479 0.05 1 187 . 39 GLN N N 113.312 0.05 1 188 . 39 GLN HA H 3.918 0.05 1 189 . 39 GLN C C 176.401 0.05 1 190 . 39 GLN CA C 54.716 0.05 1 191 . 39 GLN CB C 30.095 0.05 1 192 . 39 GLN H H 8.132 0.05 1 193 . 40 GLY N N 110.634 0.05 1 194 . 40 GLY HA2 H 4.547 0.05 1 195 . 40 GLY HA3 H 3.865 0.05 1 196 . 40 GLY C C 174.471 0.05 1 197 . 40 GLY CA C 46.819 0.05 1 198 . 40 GLY H H 7.983 0.05 1 199 . 41 VAL N N 115.219 0.05 1 200 . 41 VAL HA H 4.888 0.05 1 201 . 41 VAL CA C 57.553 0.05 1 202 . 41 VAL CB C 33.702 0.05 1 203 . 41 VAL H H 7.51 0.05 1 204 . 42 PRO HA H 4.356 0.05 1 205 . 42 PRO C C 178.56 0.05 1 206 . 42 PRO CA C 62.673 0.05 1 207 . 42 PRO CB C 32.231 0.05 1 208 . 43 ALA N N 126.749 0.05 1 209 . 43 ALA HA H 3.701 0.05 1 210 . 43 ALA C C 179.611 0.05 1 211 . 43 ALA CA C 54.733 0.05 1 212 . 43 ALA CB C 18.247 0.05 1 213 . 43 ALA H H 8.795 0.05 1 214 . 44 ASP N N 113.539 0.05 1 215 . 44 ASP HA H 4.462 0.05 1 216 . 44 ASP C C 177.237 0.05 1 217 . 44 ASP CA C 55.464 0.05 1 218 . 44 ASP CB C 39.774 0.05 1 219 . 44 ASP H H 9.381 0.05 1 220 . 45 GLN N N 117.262 0.05 1 221 . 45 GLN HA H 4.389 0.05 1 222 . 45 GLN C C 174.941 0.05 1 223 . 45 GLN CA C 55.308 0.05 1 224 . 45 GLN CB C 28.936 0.05 1 225 . 45 GLN H H 8.533 0.05 1 226 . 46 LEU N N 117.852 0.05 1 227 . 46 LEU HA H 4.992 0.05 1 228 . 46 LEU C C 176.701 0.05 1 229 . 46 LEU CA C 54.373 0.05 1 230 . 46 LEU CB C 43.244 0.05 1 231 . 46 LEU H H 8.404 0.05 1 232 . 47 ARG N N 121.438 0.05 1 233 . 47 ARG HA H 4.509 0.05 1 234 . 47 ARG C C 174.631 0.05 1 235 . 47 ARG CA C 54.421 0.05 1 236 . 47 ARG CB C 40.421 0.05 1 237 . 47 ARG H H 9.761 0.05 1 238 . 48 VAL N N 123.526 0.05 1 239 . 48 VAL HA H 4.616 0.05 1 240 . 48 VAL C C 173.601 0.05 1 241 . 48 VAL CA C 61.504 0.05 1 242 . 48 VAL CB C 32.762 0.05 1 243 . 48 VAL H H 8.692 0.05 1 244 . 49 ILE N N 129.654 0.05 1 245 . 49 ILE HA H 4.891 0.05 1 246 . 49 ILE C C 175.091 0.05 1 247 . 49 ILE CA C 59.456 0.05 1 248 . 49 ILE CB C 40.071 0.05 1 249 . 49 ILE H H 9.53 0.05 1 250 . 50 PHE N N 127.611 0.05 1 251 . 50 PHE HA H 5.201 0.05 1 252 . 50 PHE C C 175.081 0.05 1 253 . 50 PHE CA C 56.274 0.05 1 254 . 50 PHE CB C 43.256 0.05 1 255 . 50 PHE H H 9.222 0.05 1 256 . 51 ALA N N 133.876 0.05 1 257 . 51 ALA HA H 4.667 0.05 1 258 . 51 ALA C C 177.421 0.05 1 259 . 51 ALA CA C 52.381 0.05 1 260 . 51 ALA CB C 15.421 0.05 1 261 . 51 ALA H H 9.001 0.05 1 262 . 52 GLY N N 102.826 0.05 1 263 . 52 GLY HA2 H 4.075 0.05 1 264 . 52 GLY HA3 H 3.415 0.05 1 265 . 52 GLY C C 173.628 0.05 1 266 . 52 GLY CA C 45.325 0.05 1 267 . 52 GLY H H 8.219 0.05 1 268 . 53 LYS N N 122.527 0.05 1 269 . 53 LYS HA H 4.629 0.05 1 270 . 53 LYS C C 174.29 0.05 1 271 . 53 LYS CA C 54.613 0.05 1 272 . 53 LYS CB C 35.204 0.05 1 273 . 53 LYS H H 7.916 0.05 1 274 . 54 GLU N N 124.162 0.05 1 275 . 54 GLU HA H 4.802 0.05 1 276 . 54 GLU C C 175.66 0.05 1 277 . 54 GLU CA C 55.324 0.05 1 278 . 54 GLU CB C 29.099 0.05 1 279 . 54 GLU H H 8.574 0.05 1 280 . 55 LEU N N 127.385 0.05 1 281 . 55 LEU HA H 4.603 0.05 1 282 . 55 LEU C C 175.461 0.05 1 283 . 55 LEU CA C 54.033 0.05 1 284 . 55 LEU CB C 42.171 0.05 1 285 . 55 LEU H H 8.831 0.05 1 286 . 56 ARG N N 124.071 0.05 1 287 . 56 ARG HA H 3.848 0.05 1 288 . 56 ARG C C 176.901 0.05 1 289 . 56 ARG CA C 55.372 0.05 1 290 . 56 ARG CB C 30.717 0.05 1 291 . 56 ARG H H 5.736 0.05 1 292 . 57 ASN N N 118.26 0.05 1 293 . 57 ASN HA H 4.319 0.05 1 294 . 57 ASN C C 175.711 0.05 1 295 . 57 ASN CA C 55.36 0.05 1 296 . 57 ASN CB C 39.313 0.05 1 297 . 57 ASN H H 8.327 0.05 1 298 . 58 ASP N N 111.769 0.05 1 299 . 58 ASP HA H 4.654 0.05 1 300 . 58 ASP C C 176.891 0.05 1 301 . 58 ASP CA C 53.628 0.05 1 302 . 58 ASP CB C 39.536 0.05 1 303 . 58 ASP H H 8.502 0.05 1 304 . 59 TRP N N 123.299 0.05 1 305 . 59 TRP HA H 5.131 0.05 1 306 . 59 TRP C C 175.641 0.05 1 307 . 59 TRP CA C 54.876 0.05 1 308 . 59 TRP CB C 29.765 0.05 1 309 . 59 TRP H H 7.705 0.05 1 310 . 60 THR N N 110.135 0.05 1 311 . 60 THR HA H 5.127 0.05 1 312 . 60 THR C C 176.851 0.05 1 313 . 60 THR CA C 59.724 0.05 1 314 . 60 THR CB C 45.382 0.05 9 315 . 60 THR H H 8.481 0.05 1 316 . 61 VAL N N 121.846 0.05 1 317 . 61 VAL C C 178.351 0.05 1 318 . 61 VAL CA C 66.421 0.05 1 319 . 61 VAL CB C 32.421 0.05 1 320 . 61 VAL H H 8.579 0.05 1 321 . 62 GLN N N 117.806 0.05 1 322 . 62 GLN HA H 4.178 0.05 1 323 . 62 GLN C C 178.416 0.05 1 324 . 62 GLN CA C 58.721 0.05 1 325 . 62 GLN CB C 28.682 0.05 1 326 . 62 GLN H H 8.384 0.05 1 327 . 63 ASN N N 118.397 0.05 1 328 . 63 ASN HA H 4.666 0.05 1 329 . 63 ASN C C 176.291 0.05 1 330 . 63 ASN CA C 54.607 0.05 1 331 . 63 ASN CB C 38.615 0.05 1 332 . 63 ASN H H 7.854 0.05 1 333 . 64 CYS N N 116.354 0.05 1 334 . 64 CYS HA H 4.394 0.05 1 335 . 64 CYS C C 173.091 0.05 1 336 . 64 CYS CA C 60.502 0.05 1 337 . 64 CYS CB C 28.468 0.05 1 338 . 64 CYS H H 7.628 0.05 1 339 . 65 ASP N N 116.581 0.05 1 340 . 65 ASP HA H 4.349 0.05 1 341 . 65 ASP C C 174.681 0.05 1 342 . 65 ASP CA C 55.405 0.05 1 343 . 65 ASP CB C 38.879 0.05 1 344 . 65 ASP H H 7.952 0.05 1 345 . 66 LEU N N 116.989 0.05 1 346 . 66 LEU HA H 3.917 0.05 1 347 . 66 LEU C C 175.821 0.05 1 348 . 66 LEU CA C 55.12 0.05 1 349 . 66 LEU CB C 42.164 0.05 1 350 . 66 LEU H H 7.083 0.05 1 351 . 67 ASP N N 120.848 0.05 1 352 . 67 ASP HA H 4.666 0.05 1 353 . 67 ASP C C 176.161 0.05 1 354 . 67 ASP CA C 52.421 0.05 1 355 . 67 ASP CB C 42.164 0.05 1 356 . 67 ASP H H 8.363 0.05 1 357 . 68 GLN N N 117.852 0.05 1 358 . 68 GLN HA H 4.618 0.05 1 359 . 68 GLN C C 176.421 0.05 1 360 . 68 GLN CA C 57.69 0.05 1 361 . 68 GLN CB C 28.571 0.05 1 362 . 68 GLN H H 8.594 0.05 1 363 . 69 GLN N N 117.443 0.05 1 364 . 69 GLN HA H 4.031 0.05 1 365 . 69 GLN C C 175.941 0.05 1 366 . 69 GLN CA C 56.872 0.05 1 367 . 69 GLN CB C 27.987 0.05 1 368 . 69 GLN H H 8.923 0.05 1 369 . 70 SER N N 124.661 0.05 1 370 . 70 SER HA H 4.362 0.05 1 371 . 70 SER C C 175.8 0.05 1 372 . 70 SER CA C 60.8 0.05 1 373 . 70 SER CB C 64.463 0.05 1 374 . 70 SER H H 8.111 0.05 1 375 . 71 ILE N N 124.025 0.05 1 376 . 71 ILE HA H 4.847 0.05 1 377 . 71 ILE C C 174.061 0.05 1 378 . 71 ILE CA C 60.059 0.05 1 379 . 71 ILE CB C 33.331 0.05 1 380 . 71 ILE H H 8.821 0.05 1 381 . 72 VAL N N 124.661 0.05 1 382 . 72 VAL HA H 4.643 0.05 1 383 . 72 VAL C C 172.651 0.05 1 384 . 72 VAL CA C 59.521 0.05 1 385 . 72 VAL CB C 54.421 0.05 9 386 . 72 VAL H H 8.486 0.05 1 387 . 73 HIS N N 125.796 0.05 1 388 . 73 HIS HA H 5.207 0.05 1 389 . 73 HIS C C 174.311 0.05 1 390 . 73 HIS CA C 55.03 0.05 1 391 . 73 HIS CB C 32.151 0.05 1 392 . 73 HIS H H 8.959 0.05 1 393 . 74 ILE N N 124.434 0.05 1 394 . 74 ILE HA H 4.838 0.05 1 395 . 74 ILE C C 174.461 0.05 1 396 . 74 ILE CA C 59.996 0.05 1 397 . 74 ILE H H 8.851 0.05 1 398 . 75 VAL N N 121.12 0.05 1 399 . 75 VAL HA H 4.592 0.05 1 400 . 75 VAL C C 176.068 0.05 1 401 . 75 VAL CA C 59.421 0.05 1 402 . 75 VAL CB C 35.351 0.05 1 403 . 75 VAL H H 8.558 0.05 1 404 . 76 GLN N N 125.069 0.05 1 405 . 76 GLN HA H 4.859 0.05 1 406 . 76 GLN C C 175.955 0.05 1 407 . 76 GLN CA C 54.879 0.05 1 408 . 76 GLN CB C 30.427 0.05 1 409 . 76 GLN H H 8.512 0.05 1 410 . 77 ARG N N 127.248 0.05 1 411 . 77 ARG HA H 4.514 0.05 1 412 . 77 ARG CA C 54.223 0.05 1 413 . 77 ARG CB C 30.322 0.05 1 414 . 77 ARG H H 8.759 0.05 1 415 . 78 PRO HA H 4.387 0.05 1 416 . 78 PRO C C 176.281 0.05 1 417 . 78 PRO CA C 62.984 0.05 1 418 . 78 PRO CB C 31.713 0.05 1 419 . 79 TRP N N 122.891 0.05 1 420 . 79 TRP HA H 4.626 0.05 1 421 . 79 TRP C C 175.641 0.05 1 422 . 79 TRP CA C 57.331 0.05 1 423 . 79 TRP CB C 30.087 0.05 1 424 . 79 TRP H H 8.188 0.05 1 425 . 80 ARG N N 124.389 0.05 1 426 . 80 ARG HA H 4.135 0.05 1 427 . 80 ARG C C 174.461 0.05 1 428 . 80 ARG CA C 55.925 0.05 1 429 . 80 ARG CB C 30.654 0.05 1 430 . 80 ARG H H 7.854 0.05 1 431 . 81 LYS N N 128.746 0.05 1 432 . 81 LYS HA H 3.965 0.05 1 433 . 81 LYS C C 174.948 0.05 1 434 . 81 LYS CA C 57.885 0.05 1 435 . 81 LYS CB C 33.353 0.05 1 436 . 81 LYS H H 7.736 0.05 1 stop_ save_