data_18342 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain assignments for Get5_UBL domain ; _BMRB_accession_number 18342 _BMRB_flat_file_name bmr18342.str _Entry_type original _Submission_date 2012-03-21 _Accession_date 2012-03-21 _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 Simon Aline C. . 2 Simpson Peter J. . 3 Isaacson Rivka L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 479 "13C chemical shifts" 383 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-24 update BMRB 'update entry citation' 2012-11-15 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18341 'Sgt2_NT homodimer' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N assignments of Sgt2N-terminal dimerisation domain and its binding partner, Get5 Ubiquitin-like domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23001946 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Simon Aline C. . 2 Simpson Peter J. . 3 Hawthorne William . . 4 Hale Lisa R. . 5 Goldstone Rachael M. . 6 Isaacson Rivka L. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 271 _Page_last 274 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Get5_UBL domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Get5_ubl $Get5_ubl stop_ _System_molecular_weight 10963.5 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Get5_ubl _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Get5_ubl _Molecular_mass 10963.5 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; AHHHHHHVDDDDKMDNAAVH LTLKKIQAPKFSIEHDFSPS DTILQIKQHLISEEKASHIS EIKLLLKGKVLHDNLFLSDL KVTPANSTITVMIKPNP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -6 ALA 2 -5 HIS 3 -4 HIS 4 -3 HIS 5 -2 HIS 6 -1 HIS 7 1 HIS 8 2 VAL 9 3 ASP 10 4 ASP 11 5 ASP 12 6 ASP 13 7 LYS 14 8 MET 15 9 ASP 16 10 ASN 17 11 ALA 18 12 ALA 19 13 VAL 20 14 HIS 21 15 LEU 22 16 THR 23 17 LEU 24 18 LYS 25 19 LYS 26 20 ILE 27 21 GLN 28 22 ALA 29 23 PRO 30 24 LYS 31 25 PHE 32 26 SER 33 27 ILE 34 28 GLU 35 29 HIS 36 30 ASP 37 31 PHE 38 32 SER 39 33 PRO 40 34 SER 41 35 ASP 42 36 THR 43 37 ILE 44 38 LEU 45 39 GLN 46 40 ILE 47 41 LYS 48 42 GLN 49 43 HIS 50 44 LEU 51 45 ILE 52 46 SER 53 47 GLU 54 48 GLU 55 49 LYS 56 50 ALA 57 51 SER 58 52 HIS 59 53 ILE 60 54 SER 61 55 GLU 62 56 ILE 63 57 LYS 64 58 LEU 65 59 LEU 66 60 LEU 67 61 LYS 68 62 GLY 69 63 LYS 70 64 VAL 71 65 LEU 72 66 HIS 73 67 ASP 74 68 ASN 75 69 LEU 76 70 PHE 77 71 LEU 78 72 SER 79 73 ASP 80 74 LEU 81 75 LYS 82 76 VAL 83 77 THR 84 78 PRO 85 79 ALA 86 80 ASN 87 81 SER 88 82 THR 89 83 ILE 90 84 THR 91 85 VAL 92 86 MET 93 87 ILE 94 88 LYS 95 89 PRO 96 90 ASN 97 91 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18669 Get5 80.41 87 100.00 100.00 1.23e-44 BMRB 18671 Get5 80.41 81 100.00 100.00 2.64e-45 PDB 2LXA "Solution Structure Of The Get5 Ubiquitin-like Domain" 80.41 87 100.00 100.00 1.23e-44 PDB 2LXC "Solution Structure Of The Complex Between The Sgt2 Homodimerization Domain And The Get5 Ubl Domain" 80.41 81 100.00 100.00 2.64e-45 PDB 3ZDM "Crystal Structure Of The Sgt2 N Domain And The Get5 Ubl Domain Complex" 83.51 81 100.00 100.00 1.15e-47 PDB 4A20 "Crystal Structure Of The Ubl Domain Of Mdy2 (get5) At 1.78a" 100.00 98 100.00 100.00 7.49e-60 PDB 4ASW "Structure Of The Complex Between The N-terminal Dimerisation Domain Of Sgt2 And The Ubl Domain Of Get5" 85.57 83 100.00 100.00 2.05e-49 PDB 4GOC "Crystal Structure Of The Get5 Ubiquitin-like Domain" 78.35 76 98.68 100.00 6.94e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Get5_ubl '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 $Get5_ubl 'recombinant technology' . Escherichia coli . pET46 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; S. cerevisiae Get5 UBL domain (70-152 of full-length protein) with 14 amino acid tag MAHHHHHHVDDDDKdnaavhltlkkiqapkfsiehdfspsdtilqikqhliseekashiseiklllkgkvlhdnlflsdlkvtpanstitvmikpnp ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Get5_ubl 700 uM '[U-98% 13C; U-98% 15N]' MES 100 mM 'natural abundance' 'potassium chloride' 150 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; S. cerevisiae Get5 UBL domain (70-152 of full-length protein) with 14 amino acid tag MAHHHHHHVDDDDKdnaavhltlkkiqapkfsiehdfspsdtilqikqhliseekashiseiklllkgkvlhdnlflsdlkvtpanstitvmikpnp ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Get5_ubl 700 uM '[U-98% 13C; U-98% 15N]' MES 100 mM 'natural abundance' 'potassium chloride' 150 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_(H)CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '100mM MES, 150mM KCl, 0.5mM TCEP' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.25 . M pH 6 . pH pressure 1 . atm temperature 308 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assignments_get5_ubl_minus1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D (H)CCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Get5_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 1 7 HIS HA H 4.594 0.03 1 2 1 7 HIS HB2 H 3.039 0.03 2 3 1 7 HIS HB3 H 3.099 0.03 2 4 1 7 HIS C C 174.448 0.50 1 5 1 7 HIS CA C 55.999 0.50 1 6 1 7 HIS CB C 29.733 0.50 1 7 2 8 VAL H H 8.079 0.03 1 8 2 8 VAL HA H 4.052 0.03 1 9 2 8 VAL HB H 2.016 0.03 1 10 2 8 VAL HG1 H 0.866 0.03 1 11 2 8 VAL HG2 H 0.866 0.03 1 12 2 8 VAL C C 175.538 0.50 1 13 2 8 VAL CA C 62.487 0.50 1 14 2 8 VAL CB C 32.860 0.50 1 15 2 8 VAL CG1 C 21.339 0.50 2 16 2 8 VAL CG2 C 20.436 0.50 2 17 2 8 VAL N N 121.725 0.20 1 18 3 9 ASP H H 8.377 0.03 1 19 3 9 ASP C C 176.021 0.50 1 20 3 9 ASP CA C 54.592 0.50 1 21 3 9 ASP CB C 41.303 0.50 1 22 3 9 ASP N N 122.997 0.20 1 23 4 10 ASP HA H 4.524 0.03 1 24 4 10 ASP HB2 H 2.718 0.03 2 25 4 10 ASP HB3 H 2.608 0.03 2 26 4 10 ASP C C 176.021 0.50 1 27 4 10 ASP CA C 54.670 0.50 1 28 4 10 ASP CB C 41.224 0.50 1 29 5 11 ASP H H 8.138 0.03 1 30 5 11 ASP HA H 4.554 0.03 1 31 5 11 ASP HB2 H 2.698 0.03 2 32 5 11 ASP HB3 H 2.588 0.03 2 33 5 11 ASP C C 176.128 0.50 1 34 5 11 ASP CA C 54.670 0.50 1 35 5 11 ASP CB C 41.224 0.50 1 36 5 11 ASP N N 120.096 0.20 1 37 6 12 ASP H H 8.200 0.03 1 38 6 12 ASP HA H 4.534 0.03 1 39 6 12 ASP HB2 H 2.708 0.03 2 40 6 12 ASP HB3 H 2.608 0.03 2 41 6 12 ASP C C 176.146 0.50 1 42 6 12 ASP CA C 54.748 0.50 1 43 6 12 ASP CB C 41.146 0.50 1 44 6 12 ASP N N 120.157 0.20 1 45 7 13 LYS H H 8.025 0.03 1 46 7 13 LYS HA H 4.253 0.03 1 47 7 13 LYS HB2 H 1.755 0.03 2 48 7 13 LYS HB3 H 1.835 0.03 2 49 7 13 LYS HG2 H 1.394 0.03 2 50 7 13 LYS HG3 H 1.414 0.03 2 51 7 13 LYS HD2 H 1.654 0.03 2 52 7 13 LYS HD3 H 1.654 0.03 2 53 7 13 LYS HE2 H 2.969 0.03 2 54 7 13 LYS HE3 H 2.969 0.03 2 55 7 13 LYS C C 176.771 0.50 1 56 7 13 LYS CA C 56.555 0.50 1 57 7 13 LYS CB C 32.877 0.50 1 58 7 13 LYS CG C 24.650 0.50 1 59 7 13 LYS CD C 28.864 0.50 1 60 7 13 LYS CE C 42.107 0.50 1 61 7 13 LYS N N 120.572 0.20 1 62 8 14 MET H H 8.211 0.03 1 63 8 14 MET HA H 4.403 0.03 1 64 8 14 MET HB2 H 2.056 0.03 2 65 8 14 MET HB3 H 1.986 0.03 2 66 8 14 MET HG2 H 2.484 0.03 2 67 8 14 MET HG3 H 2.568 0.03 2 68 8 14 MET HE H 0.852 0.03 1 69 8 14 MET C C 176.021 0.50 1 70 8 14 MET CA C 55.921 0.50 1 71 8 14 MET CB C 32.704 0.50 1 72 8 14 MET CG C 32.175 0.50 1 73 8 14 MET CE C 16.824 0.50 1 74 8 14 MET N N 120.496 0.20 1 75 9 15 ASP H H 8.258 0.03 1 76 9 15 ASP CA C 54.436 0.50 1 77 9 15 ASP CB C 41.224 0.50 1 78 9 15 ASP N N 121.316 0.20 1 79 10 16 ASN HA H 4.664 0.03 1 80 10 16 ASN HB2 H 2.798 0.03 2 81 10 16 ASN HB3 H 2.718 0.03 2 82 10 16 ASN C C 174.680 0.50 1 83 10 16 ASN CA C 53.107 0.50 1 84 10 16 ASN CB C 39.036 0.50 1 85 11 17 ALA H H 8.003 0.03 1 86 11 17 ALA HA H 4.263 0.03 1 87 11 17 ALA HB H 1.353 0.03 1 88 11 17 ALA C C 176.485 0.50 1 89 11 17 ALA CA C 52.325 0.50 1 90 11 17 ALA CB C 19.414 0.50 1 91 11 17 ALA N N 123.877 0.20 1 92 12 18 ALA H H 7.875 0.03 1 93 12 18 ALA HA H 4.484 0.03 1 94 12 18 ALA HB H 1.223 0.03 1 95 12 18 ALA C C 176.825 0.50 1 96 12 18 ALA CA C 52.090 0.50 1 97 12 18 ALA CB C 20.587 0.50 1 98 12 18 ALA N N 121.043 0.20 1 99 13 19 VAL H H 8.925 0.03 1 100 13 19 VAL HA H 4.102 0.03 1 101 13 19 VAL HB H 1.845 0.03 1 102 13 19 VAL HG1 H 0.782 0.03 1 103 13 19 VAL HG2 H 0.822 0.03 1 104 13 19 VAL C C 174.412 0.50 1 105 13 19 VAL CA C 61.170 0.50 1 106 13 19 VAL CB C 32.860 0.50 1 107 13 19 VAL CG1 C 20.536 0.50 2 108 13 19 VAL CG2 C 21.038 0.50 2 109 13 19 VAL N N 121.198 0.20 1 110 14 20 HIS H H 8.734 0.03 1 111 14 20 HIS HA H 5.005 0.03 1 112 14 20 HIS HB2 H 3.300 0.03 2 113 14 20 HIS HB3 H 3.019 0.03 2 114 14 20 HIS C C 173.858 0.50 1 115 14 20 HIS CA C 56.077 0.50 1 116 14 20 HIS CB C 28.639 0.50 1 117 14 20 HIS N N 127.772 0.20 1 118 15 21 LEU H H 8.168 0.03 1 119 15 21 LEU HA H 5.146 0.03 1 120 15 21 LEU HB2 H 1.705 0.03 2 121 15 21 LEU HB3 H 1.333 0.03 2 122 15 21 LEU HG H 1.474 0.03 1 123 15 21 LEU HD1 H 0.822 0.03 1 124 15 21 LEU HD2 H 0.641 0.03 1 125 15 21 LEU C C 175.663 0.50 1 126 15 21 LEU CA C 53.445 0.50 1 127 15 21 LEU CB C 46.697 0.50 1 128 15 21 LEU CG C 28.462 0.50 1 129 15 21 LEU CD1 C 24.048 0.50 2 130 15 21 LEU CD2 C 26.556 0.50 2 131 15 21 LEU N N 125.604 0.20 1 132 16 22 THR H H 8.402 0.03 1 133 16 22 THR HA H 4.855 0.03 1 134 16 22 THR HB H 4.082 0.03 1 135 16 22 THR HG2 H 1.113 0.03 1 136 16 22 THR C C 172.965 0.50 1 137 16 22 THR CA C 62.253 0.50 1 138 16 22 THR CB C 69.497 0.50 1 139 16 22 THR CG2 C 21.540 0.50 1 140 16 22 THR N N 116.787 0.20 1 141 17 23 LEU H H 9.736 0.03 1 142 17 23 LEU HA H 5.066 0.03 1 143 17 23 LEU HB2 H 2.232 0.03 2 144 17 23 LEU HB3 H 1.203 0.03 2 145 17 23 LEU HG H 1.773 0.03 1 146 17 23 LEU HD1 H 0.960 0.03 2 147 17 23 LEU HD2 H 0.782 0.03 1 148 17 23 LEU C C 174.377 0.50 1 149 17 23 LEU CA C 52.737 0.50 1 150 17 23 LEU CB C 41.606 0.50 1 151 17 23 LEU CG C 26.957 0.50 1 152 17 23 LEU CD1 C 25.849 0.50 2 153 17 23 LEU CD2 C 24.544 0.50 2 154 17 23 LEU N N 128.157 0.20 1 155 18 24 LYS H H 8.798 0.03 1 156 18 24 LYS HA H 5.086 0.03 1 157 18 24 LYS HB2 H 1.705 0.03 2 158 18 24 LYS HB3 H 1.454 0.03 2 159 18 24 LYS HG2 H 1.184 0.03 2 160 18 24 LYS HG3 H 1.374 0.03 2 161 18 24 LYS HD2 H 1.596 0.03 2 162 18 24 LYS HD3 H 1.590 0.03 2 163 18 24 LYS HE2 H 2.878 0.03 2 164 18 24 LYS HE3 H 2.878 0.03 2 165 18 24 LYS C C 173.537 0.50 1 166 18 24 LYS CA C 55.145 0.50 1 167 18 24 LYS CB C 36.612 0.50 1 168 18 24 LYS CG C 25.252 0.50 1 169 18 24 LYS CD C 29.767 0.50 1 170 18 24 LYS CE C 41.907 0.50 1 171 18 24 LYS N N 124.534 0.20 1 172 19 25 LYS H H 8.281 0.03 1 173 19 25 LYS HA H 4.785 0.03 1 174 19 25 LYS HB2 H 0.681 0.03 2 175 19 25 LYS HB3 H 0.370 0.03 2 176 19 25 LYS HG2 H 1.353 0.03 2 177 19 25 LYS HG3 H 1.540 0.03 2 178 19 25 LYS HD2 H 1.520 0.03 2 179 19 25 LYS HD3 H 1.710 0.03 2 180 19 25 LYS HE2 H 3.129 0.03 2 181 19 25 LYS HE3 H 3.099 0.03 2 182 19 25 LYS C C 176.539 0.50 1 183 19 25 LYS CA C 55.061 0.50 1 184 19 25 LYS CB C 34.582 0.50 1 185 19 25 LYS CG C 24.850 0.50 1 186 19 25 LYS CD C 30.770 0.50 1 187 19 25 LYS CE C 42.709 0.50 1 188 19 25 LYS N N 129.202 0.20 1 189 20 26 ILE H H 8.274 0.03 1 190 20 26 ILE HA H 4.082 0.03 1 191 20 26 ILE HB H 1.965 0.03 1 192 20 26 ILE HG12 H 1.364 0.03 9 193 20 26 ILE HG13 H 1.133 0.03 9 194 20 26 ILE HG2 H 0.857 0.03 1 195 20 26 ILE HD1 H 0.848 0.03 1 196 20 26 ILE C C 175.842 0.50 1 197 20 26 ILE CA C 62.274 0.50 1 198 20 26 ILE CB C 38.645 0.50 1 199 20 26 ILE CG1 C 27.058 0.50 1 200 20 26 ILE CG2 C 18.128 0.50 1 201 20 26 ILE CD1 C 13.212 0.50 1 202 20 26 ILE N N 123.283 0.20 1 203 21 27 GLN H H 7.262 0.03 1 204 21 27 GLN HA H 4.323 0.03 1 205 21 27 GLN HB2 H 1.955 0.03 2 206 21 27 GLN HB3 H 1.986 0.03 2 207 21 27 GLN HG2 H 2.397 0.03 2 208 21 27 GLN HG3 H 2.456 0.03 2 209 21 27 GLN C C 175.288 0.50 1 210 21 27 GLN CA C 55.250 0.50 1 211 21 27 GLN CB C 31.673 0.50 1 212 21 27 GLN CG C 33.980 0.50 1 213 21 27 GLN N N 120.862 0.20 1 214 22 28 ALA H H 8.615 0.03 1 215 22 28 ALA HA H 4.330 0.03 1 216 22 28 ALA HB H 1.380 0.03 1 217 22 28 ALA C C 176.610 0.50 1 218 22 28 ALA CA C 51.230 0.50 1 219 22 28 ALA CB C 17.622 0.50 1 220 22 28 ALA N N 126.961 0.20 1 221 23 29 PRO HA H 4.604 0.03 1 222 23 29 PRO HB2 H 2.236 0.03 2 223 23 29 PRO HB3 H 2.417 0.03 2 224 23 29 PRO HG2 H 2.194 0.03 2 225 23 29 PRO HG3 H 1.961 0.03 2 226 23 29 PRO HD2 H 3.625 0.03 2 227 23 29 PRO HD3 H 3.532 0.03 2 228 23 29 PRO C C 176.021 0.50 1 229 23 29 PRO CA C 62.331 0.50 1 230 23 29 PRO CB C 33.407 0.50 1 231 23 29 PRO CG C 25.452 0.50 1 232 23 29 PRO CD C 51.037 0.50 1 233 24 30 LYS H H 8.542 0.03 1 234 24 30 LYS HA H 3.992 0.03 1 235 24 30 LYS HB2 H 1.785 0.03 2 236 24 30 LYS HB3 H 1.745 0.03 2 237 24 30 LYS HG2 H 1.223 0.03 2 238 24 30 LYS HG3 H 1.233 0.03 2 239 24 30 LYS HD2 H 1.652 0.03 2 240 24 30 LYS HD3 H 2.136 0.03 2 241 24 30 LYS HE2 H 2.999 0.03 2 242 24 30 LYS HE3 H 2.999 0.03 2 243 24 30 LYS C C 177.432 0.50 1 244 24 30 LYS CA C 56.859 0.50 1 245 24 30 LYS CB C 34.683 0.50 1 246 24 30 LYS CG C 25.452 0.50 1 247 24 30 LYS CD C 29.666 0.50 1 248 24 30 LYS CE C 42.107 0.50 1 249 24 30 LYS N N 126.302 0.20 1 250 25 31 PHE H H 7.646 0.03 1 251 25 31 PHE HA H 4.915 0.03 1 252 25 31 PHE HB2 H 3.370 0.03 2 253 25 31 PHE HB3 H 3.210 0.03 2 254 25 31 PHE C C 174.055 0.50 1 255 25 31 PHE CA C 57.797 0.50 1 256 25 31 PHE CB C 41.104 0.50 1 257 25 31 PHE N N 111.984 0.20 1 258 26 32 SER H H 8.708 0.03 1 259 26 32 SER HA H 5.346 0.03 1 260 26 32 SER HB2 H 3.842 0.03 2 261 26 32 SER HB3 H 3.641 0.03 2 262 26 32 SER C C 173.733 0.50 1 263 26 32 SER CA C 57.797 0.50 1 264 26 32 SER CB C 63.894 0.50 1 265 26 32 SER N N 115.901 0.20 1 266 27 33 ILE H H 9.131 0.03 1 267 27 33 ILE HA H 4.825 0.03 1 268 27 33 ILE HB H 2.006 0.03 1 269 27 33 ILE HG12 H 1.540 0.03 9 270 27 33 ILE HG13 H 1.278 0.03 9 271 27 33 ILE HG2 H 0.960 0.03 1 272 27 33 ILE HD1 H 0.586 0.03 1 273 27 33 ILE C C 173.966 0.50 1 274 27 33 ILE CA C 59.908 0.50 1 275 27 33 ILE CB C 42.241 0.50 1 276 27 33 ILE CG1 C 26.651 0.50 1 277 27 33 ILE CG2 C 17.526 0.50 1 278 27 33 ILE CD1 C 13.613 0.50 1 279 27 33 ILE N N 124.264 0.20 1 280 28 34 GLU H H 8.750 0.03 1 281 28 34 GLU HA H 5.487 0.03 1 282 28 34 GLU HB2 H 1.855 0.03 2 283 28 34 GLU HB3 H 1.865 0.03 2 284 28 34 GLU HG2 H 2.487 0.03 2 285 28 34 GLU HG3 H 2.246 0.03 2 286 28 34 GLU C C 176.307 0.50 1 287 28 34 GLU CA C 54.279 0.50 1 288 28 34 GLU CB C 33.016 0.50 1 289 28 34 GLU CG C 36.489 0.50 1 290 28 34 GLU N N 123.067 0.20 1 291 29 35 HIS H H 8.541 0.03 1 292 29 35 HIS HA H 4.373 0.03 1 293 29 35 HIS HB2 H 2.236 0.03 2 294 29 35 HIS HB3 H 2.618 0.03 2 295 29 35 HIS C C 170.713 0.50 1 296 29 35 HIS CA C 55.686 0.50 1 297 29 35 HIS CB C 31.844 0.50 1 298 29 35 HIS N N 119.590 0.20 1 299 30 36 ASP H H 7.146 0.03 1 300 30 36 ASP HA H 5.176 0.03 1 301 30 36 ASP HB2 H 2.216 0.03 2 302 30 36 ASP HB3 H 2.146 0.03 2 303 30 36 ASP C C 174.412 0.50 1 304 30 36 ASP CA C 53.144 0.50 1 305 30 36 ASP CB C 41.693 0.50 1 306 30 36 ASP N N 123.926 0.20 1 307 31 37 PHE H H 8.749 0.03 1 308 31 37 PHE HA H 4.634 0.03 1 309 31 37 PHE HB2 H 2.417 0.03 2 310 31 37 PHE HB3 H 3.601 0.03 2 311 31 37 PHE C C 174.537 0.50 1 312 31 37 PHE CA C 57.093 0.50 1 313 31 37 PHE CB C 42.944 0.50 1 314 31 37 PHE N N 121.152 0.20 1 315 32 38 SER H H 9.050 0.03 1 316 32 38 SER HA H 5.050 0.03 1 317 32 38 SER HB2 H 3.950 0.03 2 318 32 38 SER HB3 H 3.820 0.03 2 319 32 38 SER C C 174.806 0.50 1 320 32 38 SER CA C 55.686 0.50 1 321 32 38 SER CB C 63.973 0.50 1 322 32 38 SER N N 117.525 0.20 1 323 33 39 PRO HA H 4.203 0.03 1 324 33 39 PRO HB2 H 2.016 0.03 2 325 33 39 PRO HB3 H 2.297 0.03 2 326 33 39 PRO HG2 H 2.073 0.03 2 327 33 39 PRO HG3 H 1.923 0.03 2 328 33 39 PRO HD2 H 3.803 0.03 2 329 33 39 PRO HD3 H 3.925 0.03 2 330 33 39 PRO C C 175.628 0.50 1 331 33 39 PRO CA C 65.145 0.50 1 332 33 39 PRO CB C 31.766 0.50 1 333 33 39 PRO CG C 27.860 0.50 1 334 33 39 PRO CD C 50.936 0.50 1 335 34 40 SER H H 7.591 0.03 1 336 34 40 SER HA H 4.554 0.03 1 337 34 40 SER HB2 H 4.022 0.03 2 338 34 40 SER HB3 H 3.781 0.03 2 339 34 40 SER C C 175.091 0.50 1 340 34 40 SER CA C 57.953 0.50 1 341 34 40 SER CB C 63.504 0.50 1 342 34 40 SER N N 107.077 0.20 1 343 35 41 ASP H H 7.764 0.03 1 344 35 41 ASP HA H 4.945 0.03 1 345 35 41 ASP HB2 H 3.220 0.03 2 346 35 41 ASP HB3 H 2.678 0.03 2 347 35 41 ASP C C 175.592 0.50 1 348 35 41 ASP CA C 55.608 0.50 1 349 35 41 ASP CB C 41.928 0.50 1 350 35 41 ASP N N 122.456 0.20 1 351 36 42 THR H H 8.420 0.03 1 352 36 42 THR HA H 5.397 0.03 1 353 36 42 THR HB H 4.363 0.03 1 354 36 42 THR HG2 H 0.711 0.03 1 355 36 42 THR C C 176.914 0.50 1 356 36 42 THR CA C 59.517 0.50 1 357 36 42 THR CB C 73.353 0.50 1 358 36 42 THR CG2 C 21.640 0.50 1 359 36 42 THR N N 108.251 0.20 1 360 37 43 ILE H H 7.922 0.03 1 361 37 43 ILE HA H 3.490 0.03 1 362 37 43 ILE HB H 2.427 0.03 1 363 37 43 ILE HG12 H 1.371 0.03 9 364 37 43 ILE HG13 H 1.680 0.03 9 365 37 43 ILE HG2 H 0.707 0.03 1 366 37 43 ILE HD1 H 0.520 0.03 1 367 37 43 ILE C C 178.487 0.50 1 368 37 43 ILE CA C 61.471 0.50 1 369 37 43 ILE CB C 34.736 0.50 1 370 37 43 ILE CG1 C 27.559 0.50 1 371 37 43 ILE CG2 C 17.727 0.50 1 372 37 43 ILE CD1 C 9.801 0.50 1 373 37 43 ILE N N 121.004 0.20 1 374 38 44 LEU H H 8.166 0.03 1 375 38 44 LEU HA H 3.832 0.03 1 376 38 44 LEU HB2 H 1.685 0.03 2 377 38 44 LEU HB3 H 1.414 0.03 2 378 38 44 LEU HG H 1.465 0.03 1 379 38 44 LEU HD1 H 0.904 0.03 1 380 38 44 LEU HD2 H 0.829 0.03 1 381 38 44 LEU C C 178.523 0.50 1 382 38 44 LEU CA C 58.762 0.50 1 383 38 44 LEU CB C 42.084 0.50 1 384 38 44 LEU CG C 26.957 0.50 1 385 38 44 LEU CD1 C 23.747 0.50 2 386 38 44 LEU CD2 C 25.252 0.50 2 387 38 44 LEU N N 121.718 0.20 1 388 39 45 GLN H H 7.556 0.03 1 389 39 45 GLN HA H 4.283 0.03 1 390 39 45 GLN HB2 H 2.648 0.03 2 391 39 45 GLN HB3 H 2.166 0.03 2 392 39 45 GLN HG2 H 2.497 0.03 2 393 39 45 GLN HG3 H 2.690 0.03 2 394 39 45 GLN C C 179.988 0.50 1 395 39 45 GLN CA C 60.267 0.50 1 396 39 45 GLN CB C 28.873 0.50 1 397 39 45 GLN CG C 36.990 0.50 1 398 39 45 GLN N N 116.758 0.20 1 399 40 46 ILE H H 7.665 0.03 1 400 40 46 ILE HA H 3.635 0.03 1 401 40 46 ILE HB H 1.895 0.03 1 402 40 46 ILE HG12 H -0.256 0.03 9 403 40 46 ILE HG13 H 1.091 0.03 9 404 40 46 ILE HG2 H 0.642 0.03 1 405 40 46 ILE HD1 H 0.240 0.03 1 406 40 46 ILE C C 178.237 0.50 1 407 40 46 ILE CA C 60.468 0.50 1 408 40 46 ILE CB C 36.589 0.50 1 409 40 46 ILE CG1 C 25.854 0.50 1 410 40 46 ILE CG2 C 19.031 0.50 1 411 40 46 ILE CD1 C 13.513 0.50 1 412 40 46 ILE N N 121.514 0.20 1 413 41 47 LYS H H 7.626 0.03 1 414 41 47 LYS HA H 3.791 0.03 1 415 41 47 LYS HB2 H 1.695 0.03 2 416 41 47 LYS HB3 H 2.236 0.03 2 417 41 47 LYS HE2 H 3.036 0.03 2 418 41 47 LYS HE3 H 3.109 0.03 2 419 41 47 LYS C C 178.111 0.50 1 420 41 47 LYS CA C 61.571 0.50 1 421 41 47 LYS CB C 32.787 0.50 1 422 41 47 LYS CG C 28.160 0.50 1 423 41 47 LYS CD C 30.470 0.50 1 424 41 47 LYS CE C 42.910 0.50 1 425 41 47 LYS N N 118.986 0.20 1 426 42 48 GLN H H 8.543 0.03 1 427 42 48 GLN HA H 3.822 0.03 1 428 42 48 GLN HB2 H 2.046 0.03 2 429 42 48 GLN HB3 H 2.277 0.03 2 430 42 48 GLN HG2 H 2.507 0.03 2 431 42 48 GLN HG3 H 2.377 0.03 2 432 42 48 GLN C C 178.826 0.50 1 433 42 48 GLN CA C 59.126 0.50 1 434 42 48 GLN CB C 27.660 0.50 1 435 42 48 GLN CG C 34.081 0.50 1 436 42 48 GLN N N 116.442 0.20 1 437 43 49 HIS H H 8.077 0.03 1 438 43 49 HIS HA H 4.283 0.03 1 439 43 49 HIS HB2 H 3.490 0.03 2 440 43 49 HIS HB3 H 3.300 0.03 2 441 43 49 HIS C C 177.111 0.50 1 442 43 49 HIS CA C 60.377 0.50 1 443 43 49 HIS CB C 30.046 0.50 1 444 43 49 HIS N N 121.220 0.20 1 445 44 50 LEU H H 7.648 0.03 1 446 44 50 LEU HA H 3.541 0.03 1 447 44 50 LEU HB2 H 2.250 0.03 2 448 44 50 LEU HB3 H 0.952 0.03 2 449 44 50 LEU HG H 1.886 0.03 1 450 44 50 LEU HD1 H 0.969 0.03 1 451 44 50 LEU HD2 H 0.801 0.03 1 452 44 50 LEU C C 178.326 0.50 1 453 44 50 LEU CA C 58.110 0.50 1 454 44 50 LEU CB C 41.706 0.50 1 455 44 50 LEU CG C 27.158 0.50 1 456 44 50 LEU CD1 C 28.061 0.50 2 457 44 50 LEU CD2 C 24.148 0.50 2 458 44 50 LEU N N 117.417 0.20 1 459 45 51 ILE H H 7.540 0.03 1 460 45 51 ILE HA H 3.922 0.03 1 461 45 51 ILE HB H 1.976 0.03 1 462 45 51 ILE HG12 H 1.353 0.03 9 463 45 51 ILE HG13 H 0.894 0.03 9 464 45 51 ILE HG2 H 0.810 0.03 1 465 45 51 ILE HD1 H 0.420 0.03 1 466 45 51 ILE C C 180.631 0.50 1 467 45 51 ILE CA C 63.678 0.50 1 468 45 51 ILE CB C 36.589 0.50 1 469 45 51 ILE CG1 C 27.860 0.50 1 470 45 51 ILE CG2 C 16.623 0.50 1 471 45 51 ILE CD1 C 12.510 0.50 1 472 45 51 ILE N N 119.985 0.20 1 473 46 52 SER H H 8.294 0.03 1 474 46 52 SER HA H 4.163 0.03 1 475 46 52 SER HB2 H 3.962 0.03 2 476 46 52 SER HB3 H 3.801 0.03 2 477 46 52 SER C C 175.860 0.50 1 478 46 52 SER CA C 59.063 0.50 1 479 46 52 SER CB C 62.173 0.50 1 480 46 52 SER N N 120.772 0.20 1 481 47 53 GLU H H 7.303 0.03 1 482 47 53 GLU HA H 4.143 0.03 1 483 47 53 GLU HB2 H 1.283 0.03 2 484 47 53 GLU HB3 H 2.186 0.03 2 485 47 53 GLU C C 174.359 0.50 1 486 47 53 GLU CA C 55.843 0.50 1 487 47 53 GLU CB C 29.265 0.50 1 488 47 53 GLU CG C 35.686 0.50 1 489 47 53 GLU N N 117.677 0.20 1 490 48 54 GLU H H 8.054 0.03 1 491 48 54 GLU HA H 3.932 0.03 1 492 48 54 GLU HB2 H 2.166 0.03 2 493 48 54 GLU HB3 H 2.166 0.03 2 494 48 54 GLU HG2 H 2.110 0.03 2 495 48 54 GLU HG3 H 2.106 0.03 2 496 48 54 GLU C C 176.271 0.50 1 497 48 54 GLU CA C 57.257 0.50 1 498 48 54 GLU CB C 26.215 0.50 1 499 48 54 GLU CG C 36.890 0.50 1 500 48 54 GLU N N 113.741 0.20 1 501 49 55 LYS H H 8.039 0.03 1 502 49 55 LYS HA H 4.223 0.03 1 503 49 55 LYS HB2 H 1.705 0.03 2 504 49 55 LYS HB3 H 1.323 0.03 2 505 49 55 LYS HG2 H 0.941 0.03 2 506 49 55 LYS HG3 H 0.389 0.03 2 507 49 55 LYS HD2 H 0.960 0.03 2 508 49 55 LYS HE2 H 2.372 0.03 2 509 49 55 LYS HE3 H 1.979 0.03 2 510 49 55 LYS C C 175.091 0.50 1 511 49 55 LYS CA C 54.147 0.50 1 512 49 55 LYS CB C 31.272 0.50 1 513 49 55 LYS CG C 23.541 0.50 1 514 49 55 LYS CD C 26.656 0.50 1 515 49 55 LYS CE C 42.007 0.50 1 516 49 55 LYS N N 113.335 0.20 1 517 50 56 ALA H H 7.430 0.03 1 518 50 56 ALA HA H 4.393 0.03 1 519 50 56 ALA HB H 1.283 0.03 1 520 50 56 ALA C C 175.252 0.50 1 521 50 56 ALA CA C 50.527 0.50 1 522 50 56 ALA CB C 21.838 0.50 1 523 50 56 ALA N N 116.536 0.20 1 524 51 57 SER H H 9.012 0.03 1 525 51 57 SER HA H 4.544 0.03 1 526 51 57 SER HB2 H 3.801 0.03 2 527 51 57 SER HB3 H 3.611 0.03 2 528 51 57 SER C C 173.662 0.50 1 529 51 57 SER CA C 59.751 0.50 1 530 51 57 SER CB C 64.754 0.50 1 531 51 57 SER N N 113.600 0.20 1 532 52 58 HIS H H 7.732 0.03 1 533 52 58 HIS HA H 4.317 0.03 1 534 52 58 HIS HB2 H 2.330 0.03 2 535 52 58 HIS C C 175.735 0.50 1 536 52 58 HIS CA C 55.764 0.50 1 537 52 58 HIS CB C 33.329 0.50 1 538 52 58 HIS N N 118.657 0.20 1 539 53 59 ILE H H 8.665 0.03 1 540 53 59 ILE HA H 3.661 0.03 1 541 53 59 ILE HB H 1.867 0.03 1 542 53 59 ILE HG12 H 1.175 0.03 9 543 53 59 ILE HG13 H 1.484 0.03 9 544 53 59 ILE HG2 H 0.857 0.03 1 545 53 59 ILE HD1 H 0.801 0.03 1 546 53 59 ILE C C 177.808 0.50 1 547 53 59 ILE CA C 65.083 0.50 1 548 53 59 ILE CB C 37.788 0.50 1 549 53 59 ILE CG1 C 27.554 0.50 1 550 53 59 ILE CG2 C 18.028 0.50 1 551 53 59 ILE CD1 C 13.513 0.50 1 552 53 59 ILE N N 124.657 0.20 1 553 54 60 SER H H 9.019 0.03 1 554 54 60 SER HA H 4.213 0.03 1 555 54 60 SER HB2 H 4.012 0.03 2 556 54 60 SER HB3 H 4.012 0.03 2 557 54 60 SER C C 175.217 0.50 1 558 54 60 SER CA C 60.568 0.50 1 559 54 60 SER CB C 62.775 0.50 1 560 54 60 SER N N 116.422 0.20 1 561 55 61 GLU H H 7.602 0.03 1 562 55 61 GLU HA H 4.303 0.03 1 563 55 61 GLU HB2 H 2.106 0.03 2 564 55 61 GLU HB3 H 2.307 0.03 2 565 55 61 GLU HG2 H 2.447 0.03 2 566 55 61 GLU HG3 H 2.250 0.03 2 567 55 61 GLU C C 175.538 0.50 1 568 55 61 GLU CA C 56.781 0.50 1 569 55 61 GLU CB C 31.218 0.50 1 570 55 61 GLU CG C 37.091 0.50 1 571 55 61 GLU N N 119.264 0.20 1 572 56 62 ILE H H 7.369 0.03 1 573 56 62 ILE HA H 4.434 0.03 1 574 56 62 ILE HB H 1.685 0.03 1 575 56 62 ILE HG12 H 0.576 0.03 9 576 56 62 ILE HG13 H 1.700 0.03 1 577 56 62 ILE HG2 H 0.763 0.03 1 578 56 62 ILE HD1 H 0.791 0.03 1 579 56 62 ILE C C 174.466 0.50 1 580 56 62 ILE CA C 61.393 0.50 1 581 56 62 ILE CB C 40.834 0.50 1 582 56 62 ILE CG1 C 26.952 0.50 1 583 56 62 ILE CG2 C 19.734 0.50 1 584 56 62 ILE CD1 C 16.122 0.50 1 585 56 62 ILE N N 117.263 0.20 1 586 57 63 LYS H H 9.037 0.03 1 587 57 63 LYS HA H 4.554 0.03 1 588 57 63 LYS HB2 H 1.624 0.03 2 589 57 63 LYS HB3 H 1.633 0.03 2 590 57 63 LYS HG2 H 1.259 0.03 2 591 57 63 LYS HG3 H 1.465 0.03 2 592 57 63 LYS HD2 H 1.630 0.03 2 593 57 63 LYS HD3 H 1.630 0.03 2 594 57 63 LYS HE2 H 2.886 0.03 2 595 57 63 LYS HE3 H 2.888 0.03 2 596 57 63 LYS C C 174.037 0.50 1 597 57 63 LYS CA C 54.670 0.50 1 598 57 63 LYS CB C 35.485 0.50 1 599 57 63 LYS CG C 24.650 0.50 1 600 57 63 LYS CD C 29.165 0.50 1 601 57 63 LYS CE C 42.007 0.50 1 602 57 63 LYS N N 128.116 0.20 1 603 58 64 LEU H H 8.502 0.03 1 604 58 64 LEU HA H 5.397 0.03 1 605 58 64 LEU HB2 H 1.624 0.03 2 606 58 64 LEU HB3 H 1.138 0.03 2 607 58 64 LEU HG H 1.427 0.03 1 608 58 64 LEU HD1 H 0.773 0.03 1 609 58 64 LEU HD2 H 0.772 0.03 1 610 58 64 LEU C C 175.056 0.50 1 611 58 64 LEU CA C 52.441 0.50 1 612 58 64 LEU CB C 43.908 0.50 1 613 58 64 LEU CG C 26.752 0.50 1 614 58 64 LEU CD1 C 25.146 0.50 2 615 58 64 LEU CD2 C 27.956 0.50 2 616 58 64 LEU N N 122.851 0.20 1 617 59 65 LEU H H 8.976 0.03 1 618 59 65 LEU HA H 5.346 0.03 1 619 59 65 LEU HB2 H 1.474 0.03 2 620 59 65 LEU HB3 H 1.233 0.03 2 621 59 65 LEU HG H 1.381 0.03 1 622 59 65 LEU HD1 H 0.726 0.03 1 623 59 65 LEU HD2 H 0.640 0.03 2 624 59 65 LEU C C 175.359 0.50 1 625 59 65 LEU CA C 54.201 0.50 1 626 59 65 LEU CB C 46.618 0.50 1 627 59 65 LEU CG C 28.563 0.50 1 628 59 65 LEU CD1 C 25.700 0.50 1 629 59 65 LEU CD2 C 26.255 0.50 2 630 59 65 LEU N N 120.869 0.20 1 631 60 66 LEU H H 8.532 0.03 1 632 60 66 LEU HA H 4.865 0.03 1 633 60 66 LEU HB2 H 1.875 0.03 2 634 60 66 LEU HB3 H 1.263 0.03 2 635 60 66 LEU HG H 1.474 0.03 1 636 60 66 LEU HD1 H 0.913 0.03 1 637 60 66 LEU HD2 H 0.913 0.03 1 638 60 66 LEU C C 176.253 0.50 1 639 60 66 LEU CA C 53.746 0.50 1 640 60 66 LEU CB C 45.680 0.50 1 641 60 66 LEU CG C 27.961 0.50 1 642 60 66 LEU CD1 C 26.456 0.50 2 643 60 66 LEU CD2 C 23.345 0.50 2 644 60 66 LEU N N 121.301 0.20 1 645 61 67 LYS H H 9.475 0.03 1 646 61 67 LYS HA H 3.872 0.03 1 647 61 67 LYS HB2 H 2.026 0.03 2 648 61 67 LYS HB3 H 1.845 0.03 2 649 61 67 LYS HG2 H 1.474 0.03 2 650 61 67 LYS HG3 H 1.484 0.03 2 651 61 67 LYS HD2 H 1.736 0.03 2 652 61 67 LYS HD3 H 1.727 0.03 2 653 61 67 LYS HE2 H 3.027 0.03 2 654 61 67 LYS HE3 H 3.029 0.03 2 655 61 67 LYS C C 176.485 0.50 1 656 61 67 LYS CA C 57.484 0.50 1 657 61 67 LYS CB C 30.280 0.50 1 658 61 67 LYS CG C 25.252 0.50 1 659 61 67 LYS CD C 29.566 0.50 1 660 61 67 LYS CE C 42.002 0.50 1 661 61 67 LYS N N 128.331 0.20 1 662 62 68 GLY H H 8.391 0.03 1 663 62 68 GLY HA2 H 4.123 0.03 2 664 62 68 GLY HA3 H 3.531 0.03 2 665 62 68 GLY C C 173.287 0.50 1 666 62 68 GLY CA C 45.446 0.50 1 667 62 68 GLY N N 103.963 0.20 1 668 63 69 LYS H H 7.670 0.03 1 669 63 69 LYS HA H 4.544 0.03 1 670 63 69 LYS HB2 H 1.835 0.03 2 671 63 69 LYS HB3 H 1.805 0.03 2 672 63 69 LYS HG2 H 1.343 0.03 2 673 63 69 LYS HG3 H 1.455 0.03 2 674 63 69 LYS HD2 H 1.680 0.03 2 675 63 69 LYS HD3 H 1.685 0.03 2 676 63 69 LYS HE2 H 2.999 0.03 2 677 63 69 LYS HE3 H 2.999 0.03 2 678 63 69 LYS C C 175.449 0.50 1 679 63 69 LYS CA C 54.670 0.50 1 680 63 69 LYS CB C 33.798 0.50 1 681 63 69 LYS CG C 24.650 0.50 1 682 63 69 LYS CD C 29.064 0.50 1 683 63 69 LYS CE C 42.408 0.50 1 684 63 69 LYS N N 121.858 0.20 1 685 64 70 VAL H H 8.406 0.03 1 686 64 70 VAL HA H 4.012 0.03 1 687 64 70 VAL HB H 1.895 0.03 1 688 64 70 VAL HG1 H 0.962 0.03 1 689 64 70 VAL HG2 H 0.792 0.03 1 690 64 70 VAL C C 175.985 0.50 1 691 64 70 VAL CA C 63.504 0.50 1 692 64 70 VAL CB C 31.687 0.50 1 693 64 70 VAL CG1 C 22.442 0.50 2 694 64 70 VAL CG2 C 21.239 0.50 2 695 64 70 VAL N N 125.036 0.20 1 696 65 71 LEU H H 8.520 0.03 1 697 65 71 LEU HA H 4.383 0.03 1 698 65 71 LEU HB2 H 1.654 0.03 2 699 65 71 LEU HB3 H 1.103 0.03 2 700 65 71 LEU HG H 1.755 0.03 1 701 65 71 LEU HD1 H 0.721 0.03 1 702 65 71 LEU HD2 H 0.721 0.03 1 703 65 71 LEU C C 175.181 0.50 1 704 65 71 LEU CA C 53.419 0.50 1 705 65 71 LEU CB C 42.866 0.50 1 706 65 71 LEU CG C 26.054 0.50 1 707 65 71 LEU CD1 C 22.342 0.50 2 708 65 71 LEU CD2 C 26.054 0.50 2 709 65 71 LEU N N 128.240 0.20 1 710 66 72 HIS H H 7.649 0.03 1 711 66 72 HIS HA H 4.594 0.03 1 712 66 72 HIS HB2 H 3.210 0.03 2 713 66 72 HIS HB3 H 3.049 0.03 2 714 66 72 HIS C C 175.574 0.50 1 715 66 72 HIS CA C 55.999 0.50 1 716 66 72 HIS CB C 31.297 0.50 1 717 66 72 HIS N N 122.788 0.20 1 718 67 73 ASP H H 7.932 0.03 1 719 67 73 ASP HA H 4.092 0.03 1 720 67 73 ASP HB2 H 2.475 0.03 2 721 67 73 ASP HB3 H 2.400 0.03 2 722 67 73 ASP C C 176.056 0.50 1 723 67 73 ASP CA C 57.797 0.50 1 724 67 73 ASP CB C 41.772 0.50 1 725 67 73 ASP N N 119.028 0.20 1 726 68 74 ASN H H 8.345 0.03 1 727 68 74 ASN HA H 4.544 0.03 1 728 68 74 ASN HB2 H 2.830 0.03 2 729 68 74 ASN HB3 H 2.802 0.03 2 730 68 74 ASN C C 175.038 0.50 1 731 68 74 ASN CA C 52.559 0.50 1 732 68 74 ASN CB C 37.941 0.50 1 733 68 74 ASN N N 112.353 0.20 1 734 69 75 LEU H H 7.217 0.03 1 735 69 75 LEU HA H 4.143 0.03 1 736 69 75 LEU HB2 H 1.614 0.03 2 737 69 75 LEU HB3 H 1.454 0.03 2 738 69 75 LEU HG H 1.605 0.03 1 739 69 75 LEU HD1 H 1.016 0.03 1 740 69 75 LEU HD2 H 0.857 0.03 1 741 69 75 LEU C C 176.414 0.50 1 742 69 75 LEU CA C 55.530 0.50 1 743 69 75 LEU CB C 42.553 0.50 1 744 69 75 LEU CG C 26.757 0.50 1 745 69 75 LEU CD1 C 26.155 0.50 2 746 69 75 LEU CD2 C 24.850 0.50 2 747 69 75 LEU N N 121.782 0.20 1 748 70 76 PHE H H 8.612 0.03 1 749 70 76 PHE HA H 4.835 0.03 1 750 70 76 PHE HB2 H 3.300 0.03 2 751 70 76 PHE HB3 H 2.878 0.03 2 752 70 76 PHE C C 178.665 0.50 1 753 70 76 PHE CA C 57.719 0.50 1 754 70 76 PHE CB C 40.052 0.50 1 755 70 76 PHE N N 121.661 0.20 1 756 71 77 LEU H H 9.028 0.03 1 757 71 77 LEU HA H 3.942 0.03 1 758 71 77 LEU HB2 H 1.986 0.03 2 759 71 77 LEU HB3 H 1.384 0.03 2 760 71 77 LEU HG H 1.544 0.03 1 761 71 77 LEU HD1 H 0.691 0.03 1 762 71 77 LEU HD2 H 0.541 0.03 1 763 71 77 LEU C C 180.595 0.50 1 764 71 77 LEU CA C 58.031 0.50 1 765 71 77 LEU CB C 40.100 0.50 1 766 71 77 LEU CG C 27.660 0.50 1 767 71 77 LEU CD1 C 25.653 0.50 2 768 71 77 LEU CD2 C 23.345 0.50 2 769 71 77 LEU N N 122.447 0.20 1 770 72 78 SER H H 8.714 0.03 1 771 72 78 SER HA H 4.153 0.03 1 772 72 78 SER HB2 H 3.992 0.03 2 773 72 78 SER HB3 H 3.801 0.03 2 774 72 78 SER C C 176.003 0.50 1 775 72 78 SER CA C 60.689 0.50 1 776 72 78 SER CB C 62.331 0.50 1 777 72 78 SER N N 113.531 0.20 1 778 73 79 ASP H H 7.770 0.03 1 779 73 79 ASP HA H 4.745 0.03 1 780 73 79 ASP HB2 H 3.059 0.03 2 781 73 79 ASP HB3 H 2.858 0.03 2 782 73 79 ASP C C 177.111 0.50 1 783 73 79 ASP CA C 55.921 0.50 1 784 73 79 ASP CB C 41.381 0.50 1 785 73 79 ASP N N 121.120 0.20 1 786 74 80 LEU H H 7.549 0.03 1 787 74 80 LEU HA H 4.133 0.03 1 788 74 80 LEU HB2 H 1.815 0.03 2 789 74 80 LEU HB3 H 1.514 0.03 2 790 74 80 LEU HG H 1.800 0.03 1 791 74 80 LEU HD1 H 0.791 0.03 1 792 74 80 LEU HD2 H 0.770 0.03 2 793 74 80 LEU C C 176.307 0.50 1 794 74 80 LEU CA C 55.764 0.50 1 795 74 80 LEU CB C 42.866 0.50 1 796 74 80 LEU CG C 26.857 0.50 1 797 74 80 LEU CD1 C 25.352 0.50 2 798 74 80 LEU CD2 C 23.646 0.50 2 799 74 80 LEU N N 118.939 0.20 1 800 75 81 LYS H H 7.800 0.03 1 801 75 81 LYS HA H 4.072 0.03 1 802 75 81 LYS HB2 H 1.945 0.03 2 803 75 81 LYS HB3 H 1.805 0.03 2 804 75 81 LYS HG2 H 1.404 0.03 2 805 75 81 LYS HG3 H 1.404 0.03 2 806 75 81 LYS HD2 H 1.671 0.03 2 807 75 81 LYS HD3 H 1.708 0.03 2 808 75 81 LYS HE2 H 3.017 0.03 2 809 75 81 LYS HE3 H 3.019 0.03 2 810 75 81 LYS C C 176.199 0.50 1 811 75 81 LYS CA C 56.155 0.50 1 812 75 81 LYS CB C 29.264 0.50 1 813 75 81 LYS CG C 24.650 0.50 1 814 75 81 LYS CD C 29.064 0.50 1 815 75 81 LYS CE C 42.609 0.50 1 816 75 81 LYS N N 117.149 0.20 1 817 76 82 VAL H H 8.131 0.03 1 818 76 82 VAL HA H 4.243 0.03 1 819 76 82 VAL HB H 2.116 0.03 1 820 76 82 VAL HG1 H 0.862 0.03 1 821 76 82 VAL HG2 H 0.862 0.03 1 822 76 82 VAL C C 176.575 0.50 1 823 76 82 VAL CA C 63.034 0.50 1 824 76 82 VAL CB C 32.469 0.50 1 825 76 82 VAL CG1 C 21.941 0.50 2 826 76 82 VAL CG2 C 20.436 0.50 2 827 76 82 VAL N N 117.409 0.20 1 828 77 83 THR H H 7.665 0.03 1 829 77 83 THR HA H 4.870 0.03 1 830 77 83 THR HB H 4.542 0.03 1 831 77 83 THR HG2 H 1.250 0.03 1 832 77 83 THR C C 173.876 0.50 1 833 77 83 THR CA C 59.126 0.50 1 834 77 83 THR CB C 69.835 0.50 1 835 77 83 THR CG2 C 21.900 0.50 1 836 77 83 THR N N 116.160 0.20 1 837 78 84 PRO HA H 4.343 0.03 1 838 78 84 PRO HB2 H 2.407 0.03 2 839 78 84 PRO HB3 H 1.915 0.03 2 840 78 84 PRO HG2 H 2.176 0.03 2 841 78 84 PRO HG3 H 1.998 0.03 2 842 78 84 PRO HD2 H 3.887 0.03 2 843 78 84 PRO HD3 H 3.812 0.03 2 844 78 84 PRO C C 178.272 0.50 1 845 78 84 PRO CA C 66.396 0.50 1 846 78 84 PRO CB C 31.609 0.50 1 847 78 84 PRO CG C 27.961 0.50 1 848 78 84 PRO CD C 50.435 0.50 1 849 79 85 ALA H H 7.787 0.03 1 850 79 85 ALA HA H 4.336 0.03 1 851 79 85 ALA HB H 1.364 0.03 1 852 79 85 ALA C C 177.039 0.50 1 853 79 85 ALA CA C 53.107 0.50 1 854 79 85 ALA CB C 19.102 0.50 1 855 79 85 ALA N N 116.840 0.20 1 856 80 86 ASN H H 8.044 0.03 1 857 80 86 ASN HA H 5.076 0.03 1 858 80 86 ASN HB2 H 2.939 0.03 2 859 80 86 ASN HB3 H 2.567 0.03 2 860 80 86 ASN C C 173.572 0.50 1 861 80 86 ASN CA C 52.090 0.50 1 862 80 86 ASN CB C 38.957 0.50 1 863 80 86 ASN N N 119.429 0.20 1 864 81 87 SER H H 8.075 0.03 1 865 81 87 SER HA H 4.564 0.03 1 866 81 87 SER HB2 H 4.434 0.03 2 867 81 87 SER HB3 H 4.062 0.03 2 868 81 87 SER C C 172.983 0.50 1 869 81 87 SER CA C 57.719 0.50 1 870 81 87 SER CB C 63.504 0.50 1 871 81 87 SER N N 112.131 0.20 1 872 82 88 THR H H 8.010 0.03 1 873 82 88 THR HA H 5.156 0.03 1 874 82 88 THR HB H 4.022 0.03 1 875 82 88 THR HG2 H 1.042 0.03 1 876 82 88 THR C C 173.983 0.50 1 877 82 88 THR CA C 62.096 0.50 1 878 82 88 THR CB C 69.445 0.50 1 879 82 88 THR CG2 C 21.339 0.50 1 880 82 88 THR N N 117.534 0.20 1 881 83 89 ILE H H 9.496 0.03 1 882 83 89 ILE HA H 4.467 0.03 1 883 83 89 ILE HB H 1.955 0.03 1 884 83 89 ILE HG12 H 1.287 0.03 9 885 83 89 ILE HG13 H 1.283 0.03 9 886 83 89 ILE HG2 H 0.838 0.03 1 887 83 89 ILE HD1 H 0.604 0.03 1 888 83 89 ILE C C 175.091 0.50 1 889 83 89 ILE CA C 58.662 0.50 1 890 83 89 ILE CB C 39.427 0.50 1 891 83 89 ILE CG1 C 28.462 0.50 1 892 83 89 ILE CG2 C 19.031 0.50 1 893 83 89 ILE CD1 C 11.807 0.50 1 894 83 89 ILE N N 130.846 0.20 1 895 84 90 THR H H 9.142 0.03 1 896 84 90 THR HA H 4.813 0.03 1 897 84 90 THR HB H 4.093 0.03 1 898 84 90 THR HG2 H 1.203 0.03 1 899 84 90 THR C C 173.054 0.50 1 900 84 90 THR CA C 62.670 0.50 1 901 84 90 THR CB C 69.593 0.50 1 902 84 90 THR CG2 C 21.535 0.50 1 903 84 90 THR N N 124.881 0.20 1 904 85 91 VAL H H 8.731 0.03 1 905 85 91 VAL HA H 4.454 0.03 1 906 85 91 VAL HB H 1.584 0.03 1 907 85 91 VAL HG1 H 0.862 0.03 1 908 85 91 VAL HG2 H 0.866 0.03 1 909 85 91 VAL C C 174.913 0.50 1 910 85 91 VAL CA C 60.964 0.50 1 911 85 91 VAL CB C 33.485 0.50 1 912 85 91 VAL CG1 C 21.740 0.50 2 913 85 91 VAL CG2 C 21.540 0.50 2 914 85 91 VAL N N 126.906 0.20 1 915 86 92 MET H H 9.117 0.03 1 916 86 92 MET HA H 4.785 0.03 1 917 86 92 MET HB2 H 2.026 0.03 2 918 86 92 MET HB3 H 1.795 0.03 2 919 86 92 MET HG2 H 2.363 0.03 2 920 86 92 MET HG3 H 2.367 0.03 2 921 86 92 MET C C 174.555 0.50 1 922 86 92 MET CA C 54.201 0.50 1 923 86 92 MET CB C 34.893 0.50 1 924 86 92 MET CG C 32.074 0.50 1 925 86 92 MET N N 126.657 0.20 1 926 87 93 ILE H H 8.623 0.03 1 927 87 93 ILE HA H 5.009 0.03 1 928 87 93 ILE HB H 1.717 0.03 1 929 87 93 ILE HG12 H 1.530 0.03 9 930 87 93 ILE HG13 H 1.072 0.03 9 931 87 93 ILE HG2 H 0.902 0.03 1 932 87 93 ILE HD1 H 0.904 0.03 1 933 87 93 ILE C C 175.342 0.50 1 934 87 93 ILE CA C 58.757 0.50 1 935 87 93 ILE CB C 39.694 0.50 1 936 87 93 ILE CG1 C 27.956 0.50 1 937 87 93 ILE CG2 C 17.321 0.50 1 938 87 93 ILE CD1 C 12.806 0.50 1 939 87 93 ILE N N 123.862 0.20 1 940 88 94 LYS H H 8.949 0.03 1 941 88 94 LYS C C 173.197 0.50 1 942 88 94 LYS CA C 53.810 0.50 1 943 88 94 LYS CB C 33.720 0.50 1 944 88 94 LYS N N 130.472 0.20 1 stop_ save_