data_18831 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of U14Ub1, an engineered ubiquitin variant with increased affinity for USP14 ; _BMRB_accession_number 18831 _BMRB_flat_file_name bmr18831.str _Entry_type original _Submission_date 2012-11-08 _Accession_date 2012-11-08 _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 Phillips Aaron H. . 2 Fairbrother Wayne J. . 3 Corn Jacob E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 428 "13C chemical shifts" 328 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-08-07 update BMRB 'update entry citation' 2013-06-24 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational dynamics control ubiquitin-deubiquitinase interactions and influence in vivo signaling.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23801757 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Phillips Aaron H. . 2 Zhang Yingnan . . 3 Cunningham Christian N. . 4 Zhou Lijuan . . 5 Forrest William F. . 6 Liu Peter S. . 7 Steffek Micah . . 8 Lee James . . 9 Tam Christine . . 10 Helgason Elizabeth . . 11 Murray Jeremy M. . 12 Kirkpatrick Donald S. . 13 Fairbrother Wayne J. . 14 Corn Jacob E. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 110 _Journal_issue 28 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11379 _Page_last 11384 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name U14Ub1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label U14Ub1 $U14Ub1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_U14Ub1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8565.851 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; GSMQIFVKGLTGKTTTLEVE PSDTIENVKAKIQDKTGLPP DQQRLIFAGKQLEDGRTLSD YNIQKESTLHIVWRLRGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 GLN 5 3 ILE 6 4 PHE 7 5 VAL 8 6 LYS 9 7 GLY 10 8 LEU 11 9 THR 12 10 GLY 13 11 LYS 14 12 THR 15 13 THR 16 14 THR 17 15 LEU 18 16 GLU 19 17 VAL 20 18 GLU 21 19 PRO 22 20 SER 23 21 ASP 24 22 THR 25 23 ILE 26 24 GLU 27 25 ASN 28 26 VAL 29 27 LYS 30 28 ALA 31 29 LYS 32 30 ILE 33 31 GLN 34 32 ASP 35 33 LYS 36 34 THR 37 35 GLY 38 36 LEU 39 37 PRO 40 38 PRO 41 39 ASP 42 40 GLN 43 41 GLN 44 42 ARG 45 43 LEU 46 44 ILE 47 45 PHE 48 46 ALA 49 47 GLY 50 48 LYS 51 49 GLN 52 50 LEU 53 51 GLU 54 52 ASP 55 53 GLY 56 54 ARG 57 55 THR 58 56 LEU 59 57 SER 60 58 ASP 61 59 TYR 62 60 ASN 63 61 ILE 64 62 GLN 65 63 LYS 66 64 GLU 67 65 SER 68 66 THR 69 67 LEU 70 68 HIS 71 69 ILE 72 70 VAL 73 71 TRP 74 72 ARG 75 73 LEU 76 74 ARG 77 75 GLY 78 76 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2M0X "Solution Structure Of U14ub1, An Engineered Ubiquitin Variant With Increased Affinity For Usp14" 97.44 76 100.00 100.00 5.94e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $U14Ub1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $U14Ub1 'recombinant technology' . Escherichia coli . pET-based 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 $U14Ub1 1 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 125 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $U14Ub1 1 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 125 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.16 . M pH 7.5 . pH pressure 1 . atm temperature 297 . 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 TSP C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 TSP N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N TOCSY' '3D HCCH-COSY' '3D 1H-13C NOESY' 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 U14Ub1 _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 1 GLY HA2 H 3.750 0.020 2 2 -1 1 GLY HA3 H 3.901 0.020 2 3 -1 1 GLY CA C 42.960 0.3 1 4 0 2 SER HA H 3.927 0.020 1 5 0 2 SER HB2 H 4.648 0.020 1 6 0 2 SER HB3 H 4.648 0.020 1 7 0 2 SER C C 173.529 0.3 1 8 0 2 SER CA C 58.436 0.3 1 9 0 2 SER CB C 63.764 0.3 1 10 1 3 MET H H 9.107 0.020 1 11 1 3 MET HA H 4.783 0.020 1 12 1 3 MET HB2 H 1.911 0.020 2 13 1 3 MET HB3 H 1.990 0.020 2 14 1 3 MET HG2 H 2.443 0.020 1 15 1 3 MET HG3 H 2.443 0.020 1 16 1 3 MET HE H 1.705 0.020 1 17 1 3 MET C C 172.696 0.3 1 18 1 3 MET CA C 53.960 0.3 1 19 1 3 MET CB C 35.065 0.3 1 20 1 3 MET CG C 31.121 0.3 1 21 1 3 MET CE C 17.047 0.3 1 22 1 3 MET N N 120.330 0.3 1 23 2 4 GLN H H 8.384 0.020 1 24 2 4 GLN HA H 5.364 0.020 1 25 2 4 GLN HB2 H 1.700 0.020 2 26 2 4 GLN HB3 H 1.880 0.020 2 27 2 4 GLN HG2 H 2.285 0.020 1 28 2 4 GLN HG3 H 2.285 0.020 1 29 2 4 GLN C C 175.892 0.3 1 30 2 4 GLN CA C 53.828 0.3 1 31 2 4 GLN CB C 29.948 0.3 1 32 2 4 GLN CG C 33.751 0.3 1 33 2 4 GLN N N 121.114 0.3 1 34 3 5 ILE H H 8.392 0.020 1 35 3 5 ILE HA H 4.310 0.020 1 36 3 5 ILE HB H 1.881 0.020 1 37 3 5 ILE HG12 H 0.917 0.020 2 38 3 5 ILE HG13 H 1.140 0.020 2 39 3 5 ILE HG2 H 0.706 0.020 1 40 3 5 ILE HD1 H 0.659 0.020 1 41 3 5 ILE C C 172.645 0.3 1 42 3 5 ILE CA C 58.775 0.3 1 43 3 5 ILE CB C 41.364 0.3 1 44 3 5 ILE CG1 C 24.333 0.3 1 45 3 5 ILE CG2 C 17.397 0.3 1 46 3 5 ILE CD1 C 13.731 0.3 1 47 3 5 ILE N N 114.990 0.3 1 48 4 6 PHE H H 8.731 0.020 1 49 4 6 PHE HA H 5.548 0.020 1 50 4 6 PHE HB2 H 3.141 0.020 2 51 4 6 PHE HB3 H 2.950 0.020 2 52 4 6 PHE HD1 H 7.120 0.020 1 53 4 6 PHE HD2 H 7.120 0.020 1 54 4 6 PHE HE1 H 7.311 0.020 1 55 4 6 PHE HE2 H 7.311 0.020 1 56 4 6 PHE HZ H 7.300 0.020 1 57 4 6 PHE C C 175.076 0.3 1 58 4 6 PHE CA C 55.060 0.3 1 59 4 6 PHE CB C 40.410 0.3 1 60 4 6 PHE CD1 C 131.070 0.3 1 61 4 6 PHE CD2 C 131.070 0.3 1 62 4 6 PHE CE1 C 130.550 0.3 1 63 4 6 PHE CE2 C 130.550 0.3 1 64 4 6 PHE CZ C 128.930 0.3 1 65 4 6 PHE N N 118.863 0.3 1 66 5 7 VAL H H 9.155 0.020 1 67 5 7 VAL HA H 5.055 0.020 1 68 5 7 VAL HB H 1.914 0.020 1 69 5 7 VAL HG1 H 0.799 0.020 2 70 5 7 VAL HG2 H 0.797 0.020 2 71 5 7 VAL C C 174.974 0.3 1 72 5 7 VAL CA C 59.904 0.3 1 73 5 7 VAL CB C 33.375 0.3 1 74 5 7 VAL CG1 C 20.957 0.3 1 75 5 7 VAL CG2 C 20.130 0.3 1 76 5 7 VAL N N 119.550 0.3 1 77 6 8 LYS H H 9.078 0.020 1 78 6 8 LYS HA H 4.977 0.020 1 79 6 8 LYS HB2 H 1.474 0.020 2 80 6 8 LYS HB3 H 1.792 0.020 2 81 6 8 LYS HE2 H 2.966 0.020 1 82 6 8 LYS HE3 H 2.966 0.020 1 83 6 8 LYS C C 176.045 0.3 1 84 6 8 LYS CA C 54.697 0.3 1 85 6 8 LYS CB C 34.391 0.3 1 86 6 8 LYS CG C 24.258 0.3 1 87 6 8 LYS CD C 28.863 0.3 1 88 6 8 LYS CE C 41.104 0.3 1 89 6 8 LYS N N 129.015 0.3 1 90 7 9 GLY H H 8.649 0.020 1 91 7 9 GLY HA2 H 4.378 0.020 2 92 7 9 GLY HA3 H 4.584 0.020 2 93 7 9 GLY C C 175.552 0.3 1 94 7 9 GLY CA C 43.924 0.3 1 95 7 9 GLY N N 111.500 0.3 1 96 8 10 LEU H H 8.562 0.020 1 97 8 10 LEU HA H 4.303 0.020 1 98 8 10 LEU HB2 H 1.645 0.020 2 99 8 10 LEU HB3 H 1.763 0.020 2 100 8 10 LEU HG H 1.709 0.020 1 101 8 10 LEU HD1 H 0.867 0.020 1 102 8 10 LEU HD2 H 0.867 0.020 1 103 8 10 LEU CA C 56.498 0.3 1 104 8 10 LEU CB C 41.779 0.3 1 105 8 10 LEU CD1 C 22.838 0.3 1 106 8 10 LEU N N 120.313 0.3 1 107 9 11 THR HA H 4.564 0.020 1 108 9 11 THR HB H 4.570 0.020 1 109 9 11 THR HG2 H 1.279 0.020 1 110 9 11 THR C C 175.093 0.3 1 111 9 11 THR CA C 60.451 0.3 1 112 9 11 THR CB C 69.020 0.3 1 113 9 11 THR CG2 C 21.130 0.3 1 114 10 12 GLY H H 8.123 0.020 1 115 10 12 GLY HA2 H 3.735 0.020 2 116 10 12 GLY HA3 H 4.336 0.020 2 117 10 12 GLY C C 174.039 0.3 1 118 10 12 GLY CA C 44.836 0.3 1 119 10 12 GLY N N 109.154 0.3 1 120 11 13 LYS H H 8.021 0.020 1 121 11 13 LYS HA H 4.800 0.020 1 122 11 13 LYS CA C 55.640 0.3 1 123 11 13 LYS CB C 32.390 0.3 1 124 11 13 LYS N N 120.968 0.3 1 125 12 14 THR HA H 5.006 0.020 1 126 12 14 THR HB H 4.043 0.020 1 127 12 14 THR HG2 H 1.174 0.020 1 128 12 14 THR C C 174.362 0.3 1 129 12 14 THR CA C 61.969 0.3 1 130 12 14 THR CB C 69.536 0.3 1 131 12 14 THR CG2 C 21.713 0.3 1 132 13 15 THR H H 9.028 0.020 1 133 13 15 THR HA H 4.721 0.020 1 134 13 15 THR HB H 3.995 0.020 1 135 13 15 THR HG2 H 1.166 0.020 1 136 13 15 THR C C 173.104 0.3 1 137 13 15 THR CA C 61.786 0.3 1 138 13 15 THR CB C 70.179 0.3 1 139 13 15 THR CG2 C 20.510 0.3 1 140 13 15 THR N N 124.317 0.3 1 141 14 16 THR H H 8.731 0.020 1 142 14 16 THR HA H 5.055 0.020 1 143 14 16 THR HB H 4.092 0.020 1 144 14 16 THR HG2 H 1.172 0.020 1 145 14 16 THR C C 173.274 0.3 1 146 14 16 THR CA C 61.284 0.3 1 147 14 16 THR CB C 69.510 0.3 1 148 14 16 THR CG2 C 21.425 0.3 1 149 14 16 THR N N 122.168 0.3 1 150 15 17 LEU H H 8.912 0.020 1 151 15 17 LEU HA H 4.772 0.020 1 152 15 17 LEU HB2 H 1.373 0.020 1 153 15 17 LEU HB3 H 1.373 0.020 1 154 15 17 LEU HG H 1.504 0.020 1 155 15 17 LEU HD2 H 0.788 0.020 1 156 15 17 LEU C C 174.702 0.3 1 157 15 17 LEU CA C 52.451 0.3 1 158 15 17 LEU CB C 46.271 0.3 1 159 15 17 LEU CG C 26.316 0.3 1 160 15 17 LEU CD2 C 24.024 0.3 1 161 15 17 LEU N N 125.117 0.3 1 162 16 18 GLU H H 8.224 0.020 1 163 16 18 GLU HA H 4.994 0.020 1 164 16 18 GLU HB2 H 1.912 0.020 2 165 16 18 GLU HB3 H 1.950 0.020 2 166 16 18 GLU HG2 H 2.157 0.020 2 167 16 18 GLU HG3 H 2.239 0.020 2 168 16 18 GLU C C 175.926 0.3 1 169 16 18 GLU CA C 55.060 0.3 1 170 16 18 GLU CB C 28.484 0.3 1 171 16 18 GLU CG C 35.891 0.3 1 172 16 18 GLU N N 122.278 0.3 1 173 17 19 VAL H H 8.881 0.020 1 174 17 19 VAL HA H 4.776 0.020 1 175 17 19 VAL HB H 2.454 0.020 1 176 17 19 VAL HG1 H 0.781 0.020 2 177 17 19 VAL HG2 H 0.515 0.020 2 178 17 19 VAL C C 173.767 0.3 1 179 17 19 VAL CA C 58.205 0.3 1 180 17 19 VAL CB C 35.869 0.3 1 181 17 19 VAL CG1 C 21.758 0.3 1 182 17 19 VAL CG2 C 18.707 0.3 1 183 17 19 VAL N N 116.959 0.3 1 184 18 20 GLU H H 8.492 0.020 1 185 18 20 GLU HA H 5.062 0.020 1 186 18 20 GLU HB2 H 1.708 0.020 2 187 18 20 GLU HB3 H 2.176 0.020 2 188 18 20 GLU HG2 H 2.247 0.020 2 189 18 20 GLU HG3 H 2.372 0.020 2 190 18 20 GLU CA C 52.483 0.3 1 191 18 20 GLU CB C 30.593 0.3 1 192 18 20 GLU CG C 35.260 0.3 1 193 18 20 GLU N N 118.016 0.3 1 194 19 21 PRO HA H 4.182 0.020 1 195 19 21 PRO HB2 H 2.076 0.020 2 196 19 21 PRO HB3 H 2.476 0.020 2 197 19 21 PRO HG2 H 2.146 0.020 2 198 19 21 PRO HG3 H 2.242 0.020 2 199 19 21 PRO HD2 H 3.830 0.020 2 200 19 21 PRO HD3 H 4.039 0.020 2 201 19 21 PRO C C 175.297 0.3 1 202 19 21 PRO CA C 64.890 0.3 1 203 19 21 PRO CB C 31.116 0.3 1 204 19 21 PRO CG C 27.334 0.3 1 205 19 21 PRO CD C 50.056 0.3 1 206 20 22 SER H H 7.103 0.020 1 207 20 22 SER HA H 4.437 0.020 1 208 20 22 SER HB2 H 3.839 0.020 2 209 20 22 SER HB3 H 4.210 0.020 2 210 20 22 SER C C 174.447 0.3 1 211 20 22 SER CA C 56.743 0.3 1 212 20 22 SER CB C 62.880 0.3 1 213 20 22 SER N N 103.828 0.3 1 214 21 23 ASP H H 8.045 0.020 1 215 21 23 ASP HA H 4.738 0.020 1 216 21 23 ASP HB2 H 2.972 0.020 2 217 21 23 ASP HB3 H 2.567 0.020 2 218 21 23 ASP C C 176.402 0.3 1 219 21 23 ASP CA C 55.390 0.3 1 220 21 23 ASP CB C 40.370 0.3 1 221 21 23 ASP N N 123.913 0.3 1 222 22 24 THR H H 7.967 0.020 1 223 22 24 THR HA H 4.938 0.020 1 224 22 24 THR HB H 4.843 0.020 1 225 22 24 THR HG2 H 1.338 0.020 1 226 22 24 THR C C 176.555 0.3 1 227 22 24 THR CA C 59.079 0.3 1 228 22 24 THR CB C 70.433 0.3 1 229 22 24 THR CG2 C 21.683 0.3 1 230 22 24 THR N N 109.500 0.3 1 231 23 25 ILE H H 8.628 0.020 1 232 23 25 ILE HA H 3.692 0.020 1 233 23 25 ILE HB H 2.517 0.020 1 234 23 25 ILE HG12 H 1.377 0.020 2 235 23 25 ILE HG13 H 1.951 0.020 2 236 23 25 ILE HG2 H 0.840 0.020 1 237 23 25 ILE HD1 H 0.651 0.020 1 238 23 25 ILE CA C 61.819 0.3 1 239 23 25 ILE CB C 33.920 0.3 1 240 23 25 ILE CG1 C 27.120 0.3 1 241 23 25 ILE CG2 C 17.680 0.3 1 242 23 25 ILE CD1 C 8.971 0.3 1 243 23 25 ILE N N 121.579 0.3 1 244 24 26 GLU HA H 3.954 0.020 1 245 24 26 GLU HB2 H 2.066 0.020 2 246 24 26 GLU HB3 H 2.102 0.020 2 247 24 26 GLU HG2 H 2.360 0.020 1 248 24 26 GLU HG3 H 2.360 0.020 1 249 24 26 GLU C C 179.002 0.3 1 250 24 26 GLU CA C 60.330 0.3 1 251 24 26 GLU CB C 27.940 0.3 1 252 24 26 GLU CG C 35.847 0.3 1 253 25 27 ASN H H 7.953 0.020 1 254 25 27 ASN HA H 4.620 0.020 1 255 25 27 ASN HB2 H 3.229 0.020 2 256 25 27 ASN HB3 H 2.904 0.020 2 257 25 27 ASN C C 178.322 0.3 1 258 25 27 ASN CA C 55.244 0.3 1 259 25 27 ASN CB C 37.760 0.3 1 260 25 27 ASN N N 121.468 0.3 1 261 26 28 VAL H H 8.312 0.020 1 262 26 28 VAL HA H 3.484 0.020 1 263 26 28 VAL HB H 2.390 0.020 1 264 26 28 VAL HG1 H 0.760 0.020 2 265 26 28 VAL HG2 H 1.055 0.020 2 266 26 28 VAL C C 177.812 0.3 1 267 26 28 VAL CA C 67.046 0.3 1 268 26 28 VAL CB C 30.300 0.3 1 269 26 28 VAL CG1 C 20.672 0.3 1 270 26 28 VAL CG2 C 23.350 0.3 1 271 26 28 VAL N N 122.536 0.3 1 272 27 29 LYS H H 8.742 0.020 1 273 27 29 LYS HA H 4.587 0.020 1 274 27 29 LYS HB2 H 1.515 0.020 2 275 27 29 LYS HB3 H 2.068 0.020 2 276 27 29 LYS HG2 H 1.648 0.020 1 277 27 29 LYS HG3 H 1.648 0.020 1 278 27 29 LYS C C 180.277 0.3 1 279 27 29 LYS CA C 58.883 0.3 1 280 27 29 LYS CB C 33.103 0.3 1 281 27 29 LYS CG C 25.800 0.3 1 282 27 29 LYS N N 119.303 0.3 1 283 28 30 ALA H H 7.877 0.020 1 284 28 30 ALA HA H 4.230 0.020 1 285 28 30 ALA HB H 1.701 0.020 1 286 28 30 ALA C C 180.215 0.3 1 287 28 30 ALA CA C 54.840 0.3 1 288 28 30 ALA CB C 17.096 0.3 1 289 28 30 ALA N N 123.505 0.3 1 290 29 31 LYS H H 7.927 0.020 1 291 29 31 LYS HA H 4.250 0.020 1 292 29 31 LYS HB2 H 2.182 0.020 2 293 29 31 LYS HB3 H 1.998 0.020 2 294 29 31 LYS HG2 H 1.594 0.020 1 295 29 31 LYS HG3 H 1.594 0.020 1 296 29 31 LYS C C 180.229 0.3 1 297 29 31 LYS CA C 59.142 0.3 1 298 29 31 LYS CB C 32.520 0.3 1 299 29 31 LYS CG C 26.080 0.3 1 300 29 31 LYS CD C 29.620 0.3 1 301 29 31 LYS CE C 41.920 0.3 1 302 29 31 LYS N N 120.598 0.3 1 303 30 32 ILE H H 8.614 0.020 1 304 30 32 ILE HA H 3.580 0.020 1 305 30 32 ILE HB H 2.388 0.020 1 306 30 32 ILE HG12 H 2.003 0.020 1 307 30 32 ILE HG13 H 2.003 0.020 1 308 30 32 ILE HG2 H 0.780 0.020 1 309 30 32 ILE HD1 H 0.856 0.020 1 310 30 32 ILE C C 180.286 0.3 1 311 30 32 ILE CA C 65.377 0.3 1 312 30 32 ILE CB C 36.440 0.3 1 313 30 32 ILE CG1 C 30.920 0.3 1 314 30 32 ILE CG2 C 17.038 0.3 1 315 30 32 ILE CD1 C 14.640 0.3 1 316 30 32 ILE N N 121.068 0.3 1 317 31 33 GLN H H 8.756 0.020 1 318 31 33 GLN HA H 3.997 0.020 1 319 31 33 GLN HB2 H 2.017 0.020 2 320 31 33 GLN HB3 H 2.549 0.020 2 321 31 33 GLN HG2 H 1.935 0.020 2 322 31 33 GLN HG3 H 2.287 0.020 2 323 31 33 GLN C C 178.844 0.3 1 324 31 33 GLN CA C 59.186 0.3 1 325 31 33 GLN CB C 27.100 0.3 1 326 31 33 GLN CG C 32.810 0.3 1 327 31 33 GLN N N 126.930 0.3 1 328 32 34 ASP H H 8.033 0.020 1 329 32 34 ASP HA H 4.414 0.020 1 330 32 34 ASP HB2 H 2.827 0.020 2 331 32 34 ASP HB3 H 2.932 0.020 2 332 32 34 ASP C C 177.501 0.3 1 333 32 34 ASP CA C 57.031 0.3 1 334 32 34 ASP CB C 40.370 0.3 1 335 32 34 ASP N N 120.549 0.3 1 336 33 35 LYS H H 7.386 0.020 1 337 33 35 LYS HA H 4.333 0.020 1 338 33 35 LYS HB2 H 1.963 0.020 1 339 33 35 LYS HB3 H 1.963 0.020 1 340 33 35 LYS HG2 H 1.621 0.020 1 341 33 35 LYS HG3 H 1.621 0.020 1 342 33 35 LYS C C 178.038 0.3 1 343 33 35 LYS CA C 56.860 0.3 1 344 33 35 LYS CB C 33.360 0.3 1 345 33 35 LYS N N 113.834 0.3 1 346 34 36 THR H H 8.263 0.020 1 347 34 36 THR HA H 4.718 0.020 1 348 34 36 THR HB H 4.290 0.020 1 349 34 36 THR HG2 H 1.241 0.020 1 350 34 36 THR C C 175.819 0.3 1 351 34 36 THR CA C 62.179 0.3 1 352 34 36 THR CB C 72.477 0.3 1 353 34 36 THR CG2 C 20.359 0.3 1 354 34 36 THR N N 106.465 0.3 1 355 35 37 GLY H H 8.810 0.020 1 356 35 37 GLY HA2 H 4.355 0.020 2 357 35 37 GLY HA3 H 3.846 0.020 2 358 35 37 GLY C C 174.166 0.3 1 359 35 37 GLY CA C 44.606 0.3 1 360 35 37 GLY N N 112.744 0.3 1 361 36 38 LEU H H 7.614 0.020 1 362 36 38 LEU HA H 4.535 0.020 1 363 36 38 LEU HB2 H 1.356 0.020 2 364 36 38 LEU HB3 H 1.245 0.020 2 365 36 38 LEU HG H 1.325 0.020 1 366 36 38 LEU HD1 H 0.573 0.020 2 367 36 38 LEU HD2 H 0.491 0.020 2 368 36 38 LEU CA C 52.084 0.3 1 369 36 38 LEU CB C 42.445 0.3 1 370 36 38 LEU CG C 25.820 0.3 1 371 36 38 LEU CD1 C 23.972 0.3 1 372 36 38 LEU CD2 C 24.177 0.3 1 373 36 38 LEU N N 125.200 0.3 1 374 37 39 PRO HA H 4.664 0.020 1 375 37 39 PRO HB2 H 1.991 0.020 2 376 37 39 PRO HB3 H 2.464 0.020 2 377 37 39 PRO HG2 H 2.096 0.020 2 378 37 39 PRO HG3 H 2.160 0.020 2 379 37 39 PRO HD2 H 3.520 0.020 2 380 37 39 PRO HD3 H 4.407 0.020 2 381 37 39 PRO CA C 60.900 0.3 1 382 37 39 PRO CB C 30.870 0.3 1 383 37 39 PRO CG C 27.490 0.3 1 384 37 39 PRO CD C 50.450 0.3 1 385 38 40 PRO HA H 4.150 0.020 1 386 38 40 PRO HB2 H 2.100 0.020 2 387 38 40 PRO HB3 H 2.295 0.020 2 388 38 40 PRO HG2 H 1.689 0.020 2 389 38 40 PRO HG3 H 2.227 0.020 2 390 38 40 PRO HD2 H 3.786 0.020 1 391 38 40 PRO HD3 H 3.786 0.020 1 392 38 40 PRO C C 178.123 0.3 1 393 38 40 PRO CA C 65.601 0.3 1 394 38 40 PRO CB C 32.400 0.3 1 395 38 40 PRO CG C 27.194 0.3 1 396 38 40 PRO CD C 50.480 0.3 1 397 39 41 ASP H H 8.518 0.020 1 398 39 41 ASP HA H 4.477 0.020 1 399 39 41 ASP HB2 H 2.723 0.020 2 400 39 41 ASP HB3 H 2.827 0.020 2 401 39 41 ASP C C 176.823 0.3 1 402 39 41 ASP CA C 55.050 0.3 1 403 39 41 ASP CB C 39.150 0.3 1 404 39 41 ASP N N 113.380 0.3 1 405 40 42 GLN H H 7.864 0.020 1 406 40 42 GLN HA H 4.545 0.020 1 407 40 42 GLN HB2 H 1.853 0.020 2 408 40 42 GLN HB3 H 1.906 0.020 2 409 40 42 GLN HG2 H 2.437 0.020 2 410 40 42 GLN HG3 H 2.621 0.020 2 411 40 42 GLN C C 174.900 0.3 1 412 40 42 GLN CA C 54.940 0.3 1 413 40 42 GLN CB C 29.160 0.3 1 414 40 42 GLN CG C 33.722 0.3 1 415 40 42 GLN N N 116.933 0.3 1 416 41 43 GLN H H 7.446 0.020 1 417 41 43 GLN HA H 4.381 0.020 1 418 41 43 GLN HB2 H 1.833 0.020 2 419 41 43 GLN HB3 H 1.908 0.020 2 420 41 43 GLN HG2 H 2.469 0.020 1 421 41 43 GLN HG3 H 2.469 0.020 1 422 41 43 GLN C C 175.848 0.3 1 423 41 43 GLN CA C 55.276 0.3 1 424 41 43 GLN CB C 30.840 0.3 1 425 41 43 GLN CG C 32.314 0.3 1 426 41 43 GLN N N 118.389 0.3 1 427 42 44 ARG H H 8.408 0.020 1 428 42 44 ARG HA H 4.561 0.020 1 429 42 44 ARG HB2 H 1.733 0.020 1 430 42 44 ARG HB3 H 1.733 0.020 1 431 42 44 ARG HG2 H 1.472 0.020 2 432 42 44 ARG HG3 H 1.586 0.020 2 433 42 44 ARG HD2 H 3.209 0.020 1 434 42 44 ARG HD3 H 3.209 0.020 1 435 42 44 ARG C C 173.812 0.3 1 436 42 44 ARG CA C 54.933 0.3 1 437 42 44 ARG CB C 30.807 0.3 1 438 42 44 ARG CG C 26.631 0.3 1 439 42 44 ARG CD C 42.889 0.3 1 440 42 44 ARG N N 123.499 0.3 1 441 43 45 LEU H H 8.859 0.020 1 442 43 45 LEU HA H 5.361 0.020 1 443 43 45 LEU HB2 H 1.637 0.020 2 444 43 45 LEU HB3 H 1.268 0.020 2 445 43 45 LEU HG H 1.548 0.020 1 446 43 45 LEU HD1 H 0.840 0.020 2 447 43 45 LEU HD2 H 0.841 0.020 2 448 43 45 LEU C C 175.353 0.3 1 449 43 45 LEU CA C 52.573 0.3 1 450 43 45 LEU CB C 44.714 0.3 1 451 43 45 LEU CG C 26.842 0.3 1 452 43 45 LEU CD1 C 24.839 0.3 1 453 43 45 LEU CD2 C 23.321 0.3 1 454 43 45 LEU N N 124.567 0.3 1 455 44 46 ILE H H 9.206 0.020 1 456 44 46 ILE HA H 5.000 0.020 1 457 44 46 ILE HB H 1.768 0.020 1 458 44 46 ILE HG12 H 1.135 0.020 2 459 44 46 ILE HG13 H 1.397 0.020 2 460 44 46 ILE HG2 H 0.740 0.020 1 461 44 46 ILE HD1 H 0.711 0.020 1 462 44 46 ILE C C 175.579 0.3 1 463 44 46 ILE CA C 58.310 0.3 1 464 44 46 ILE CB C 40.528 0.3 1 465 44 46 ILE CG1 C 27.299 0.3 1 466 44 46 ILE CG2 C 17.013 0.3 1 467 44 46 ILE CD1 C 11.893 0.3 1 468 44 46 ILE N N 122.662 0.3 1 469 45 47 PHE H H 8.828 0.020 1 470 45 47 PHE HA H 5.238 0.020 1 471 45 47 PHE HB2 H 2.862 0.020 2 472 45 47 PHE HB3 H 3.070 0.020 2 473 45 47 PHE HD1 H 7.430 0.020 1 474 45 47 PHE HD2 H 7.430 0.020 1 475 45 47 PHE HE1 H 7.598 0.020 1 476 45 47 PHE HE2 H 7.598 0.020 1 477 45 47 PHE HZ H 7.520 0.020 1 478 45 47 PHE C C 174.561 0.3 1 479 45 47 PHE CA C 55.849 0.3 1 480 45 47 PHE CB C 42.890 0.3 1 481 45 47 PHE CD1 C 131.440 0.3 1 482 45 47 PHE CD2 C 131.440 0.3 1 483 45 47 PHE CE1 C 131.509 0.3 1 484 45 47 PHE CE2 C 131.509 0.3 1 485 45 47 PHE CZ C 129.360 0.3 1 486 45 47 PHE N N 124.709 0.3 1 487 46 48 ALA H H 9.010 0.020 1 488 46 48 ALA HA H 3.751 0.020 1 489 46 48 ALA HB H 0.902 0.020 1 490 46 48 ALA C C 177.247 0.3 1 491 46 48 ALA CA C 51.858 0.3 1 492 46 48 ALA CB C 15.885 0.3 1 493 46 48 ALA N N 132.860 0.3 1 494 47 49 GLY H H 8.089 0.020 1 495 47 49 GLY HA2 H 3.488 0.020 2 496 47 49 GLY HA3 H 4.155 0.020 2 497 47 49 GLY C C 173.643 0.3 1 498 47 49 GLY CA C 44.703 0.3 1 499 47 49 GLY N N 102.630 0.3 1 500 48 50 LYS H H 8.028 0.020 1 501 48 50 LYS HA H 4.667 0.020 1 502 48 50 LYS HB2 H 1.972 0.020 1 503 48 50 LYS HB3 H 1.972 0.020 1 504 48 50 LYS HG2 H 1.636 0.020 1 505 48 50 LYS HG3 H 1.636 0.020 1 506 48 50 LYS HE2 H 3.226 0.020 1 507 48 50 LYS HE3 H 3.226 0.020 1 508 48 50 LYS C C 174.519 0.3 1 509 48 50 LYS CA C 54.001 0.3 1 510 48 50 LYS CB C 33.550 0.3 1 511 48 50 LYS CG C 23.957 0.3 1 512 48 50 LYS CD C 28.671 0.3 1 513 48 50 LYS CE C 41.544 0.3 1 514 48 50 LYS N N 122.237 0.3 1 515 49 51 GLN H H 8.643 0.020 1 516 49 51 GLN HA H 4.497 0.020 1 517 49 51 GLN HB2 H 2.036 0.020 2 518 49 51 GLN HB3 H 1.871 0.020 2 519 49 51 GLN HG2 H 2.308 0.020 1 520 49 51 GLN HG3 H 2.308 0.020 1 521 49 51 GLN C C 175.635 0.3 1 522 49 51 GLN CA C 55.390 0.3 1 523 49 51 GLN CB C 28.407 0.3 1 524 49 51 GLN CG C 33.947 0.3 1 525 49 51 GLN N N 123.092 0.3 1 526 50 52 LEU H H 8.544 0.020 1 527 50 52 LEU HA H 4.153 0.020 1 528 50 52 LEU HB2 H 1.075 0.020 2 529 50 52 LEU HB3 H 1.563 0.020 2 530 50 52 LEU HG H 1.501 0.020 1 531 50 52 LEU HD1 H 0.580 0.020 2 532 50 52 LEU HD2 H -0.090 0.020 2 533 50 52 LEU C C 176.611 0.3 1 534 50 52 LEU CA C 53.571 0.3 1 535 50 52 LEU CB C 40.803 0.3 1 536 50 52 LEU CG C 24.324 0.3 1 537 50 52 LEU CD1 C 25.320 0.3 1 538 50 52 LEU CD2 C 19.314 0.3 1 539 50 52 LEU N N 125.507 0.3 1 540 51 53 GLU H H 8.410 0.020 1 541 51 53 GLU HA H 4.609 0.020 1 542 51 53 GLU HB2 H 2.048 0.020 1 543 51 53 GLU HB3 H 2.048 0.020 1 544 51 53 GLU HG2 H 2.382 0.020 1 545 51 53 GLU HG3 H 2.382 0.020 1 546 51 53 GLU C C 175.226 0.3 1 547 51 53 GLU CA C 55.480 0.3 1 548 51 53 GLU CB C 31.300 0.3 1 549 51 53 GLU CG C 36.126 0.3 1 550 51 53 GLU N N 123.223 0.3 1 551 52 54 ASP H H 8.202 0.020 1 552 52 54 ASP HA H 4.433 0.020 1 553 52 54 ASP HB2 H 2.567 0.020 2 554 52 54 ASP HB3 H 2.689 0.020 2 555 52 54 ASP CA C 55.992 0.3 1 556 52 54 ASP CB C 40.080 0.3 1 557 52 54 ASP N N 120.438 0.3 1 558 53 55 GLY HA2 H 4.126 0.020 1 559 53 55 GLY HA3 H 4.126 0.020 1 560 53 55 GLY C C 174.703 0.3 1 561 53 55 GLY CA C 44.809 0.3 1 562 54 56 ARG H H 7.485 0.020 1 563 54 56 ARG HA H 4.796 0.020 1 564 54 56 ARG HB2 H 2.178 0.020 2 565 54 56 ARG HB3 H 2.310 0.020 2 566 54 56 ARG HG2 H 1.670 0.020 2 567 54 56 ARG HG3 H 1.904 0.020 2 568 54 56 ARG HD2 H 3.143 0.020 2 569 54 56 ARG HD3 H 3.199 0.020 2 570 54 56 ARG C C 175.226 0.3 1 571 54 56 ARG CA C 53.567 0.3 1 572 54 56 ARG CB C 31.960 0.3 1 573 54 56 ARG CG C 26.931 0.3 1 574 54 56 ARG CD C 42.390 0.3 1 575 54 56 ARG N N 119.424 0.3 1 576 55 57 THR H H 8.915 0.020 1 577 55 57 THR HA H 5.330 0.020 1 578 55 57 THR HB H 4.547 0.020 1 579 55 57 THR HG2 H 1.185 0.020 1 580 55 57 THR C C 176.484 0.3 1 581 55 57 THR CA C 59.151 0.3 1 582 55 57 THR CB C 71.868 0.3 1 583 55 57 THR CG2 C 21.636 0.3 1 584 55 57 THR N N 109.146 0.3 1 585 56 58 LEU H H 8.192 0.020 1 586 56 58 LEU HA H 4.124 0.020 1 587 56 58 LEU HB2 H 1.258 0.020 2 588 56 58 LEU HB3 H 2.180 0.020 2 589 56 58 LEU HG H 1.789 0.020 1 590 56 58 LEU HD1 H 0.853 0.020 2 591 56 58 LEU HD2 H 0.853 0.020 2 592 56 58 LEU C C 180.611 0.3 1 593 56 58 LEU CA C 57.975 0.3 1 594 56 58 LEU CB C 39.776 0.3 1 595 56 58 LEU CG C 25.824 0.3 1 596 56 58 LEU CD1 C 26.196 0.3 1 597 56 58 LEU CD2 C 22.469 0.3 1 598 56 58 LEU N N 117.771 0.3 1 599 57 59 SER H H 8.423 0.020 1 600 57 59 SER HA H 4.323 0.020 1 601 57 59 SER HB2 H 3.808 0.020 2 602 57 59 SER HB3 H 3.900 0.020 2 603 57 59 SER C C 178.166 0.3 1 604 57 59 SER CA C 60.523 0.3 1 605 57 59 SER CB C 61.940 0.3 1 606 57 59 SER N N 113.230 0.3 1 607 58 60 ASP H H 7.945 0.020 1 608 58 60 ASP HA H 4.342 0.020 1 609 58 60 ASP HB2 H 3.053 0.020 2 610 58 60 ASP HB3 H 2.337 0.020 2 611 58 60 ASP C C 177.303 0.3 1 612 58 60 ASP CA C 56.860 0.3 1 613 58 60 ASP CB C 39.787 0.3 1 614 58 60 ASP N N 124.565 0.3 1 615 59 61 TYR H H 7.311 0.020 1 616 59 61 TYR HA H 4.696 0.020 1 617 59 61 TYR HB2 H 2.599 0.020 2 618 59 61 TYR HB3 H 3.511 0.020 2 619 59 61 TYR HD1 H 7.320 0.020 1 620 59 61 TYR HD2 H 7.320 0.020 1 621 59 61 TYR HE1 H 6.940 0.020 1 622 59 61 TYR HE2 H 6.940 0.020 1 623 59 61 TYR C C 174.590 0.3 1 624 59 61 TYR CA C 57.745 0.3 1 625 59 61 TYR CB C 39.430 0.3 1 626 59 61 TYR CD1 C 132.829 0.3 1 627 59 61 TYR CD2 C 132.829 0.3 1 628 59 61 TYR CE1 C 117.810 0.3 1 629 59 61 TYR CE2 C 117.810 0.3 1 630 59 61 TYR N N 115.843 0.3 1 631 60 62 ASN H H 8.161 0.020 1 632 60 62 ASN HA H 4.407 0.020 1 633 60 62 ASN HB2 H 2.860 0.020 2 634 60 62 ASN HB3 H 3.367 0.020 2 635 60 62 ASN C C 174.165 0.3 1 636 60 62 ASN CA C 53.583 0.3 1 637 60 62 ASN CB C 36.726 0.3 1 638 60 62 ASN N N 115.827 0.3 1 639 61 63 ILE H H 7.211 0.020 1 640 61 63 ILE HA H 3.403 0.020 1 641 61 63 ILE HB H 1.434 0.020 1 642 61 63 ILE HG12 H -0.346 0.020 2 643 61 63 ILE HG13 H 1.126 0.020 2 644 61 63 ILE HG2 H 0.549 0.020 1 645 61 63 ILE HD1 H 0.478 0.020 1 646 61 63 ILE C C 174.378 0.3 1 647 61 63 ILE CA C 61.926 0.3 1 648 61 63 ILE CB C 36.259 0.3 1 649 61 63 ILE CG1 C 27.730 0.3 1 650 61 63 ILE CG2 C 16.711 0.3 1 651 61 63 ILE CD1 C 13.910 0.3 1 652 61 63 ILE N N 118.960 0.3 1 653 62 64 GLN H H 7.665 0.020 1 654 62 64 GLN HA H 4.588 0.020 1 655 62 64 GLN HB2 H 1.942 0.020 2 656 62 64 GLN HB3 H 2.296 0.020 2 657 62 64 GLN HG2 H 2.357 0.020 2 658 62 64 GLN HG3 H 2.418 0.020 2 659 62 64 GLN C C 175.611 0.3 1 660 62 64 GLN CA C 53.110 0.3 1 661 62 64 GLN CB C 31.093 0.3 1 662 62 64 GLN CG C 32.742 0.3 1 663 62 64 GLN N N 124.901 0.3 1 664 63 65 LYS H H 8.473 0.020 1 665 63 65 LYS HA H 4.034 0.020 1 666 63 65 LYS HB2 H 1.950 0.020 2 667 63 65 LYS HB3 H 2.110 0.020 2 668 63 65 LYS HG2 H 1.580 0.020 1 669 63 65 LYS HG3 H 1.580 0.020 1 670 63 65 LYS HD2 H 1.930 0.020 1 671 63 65 LYS HD3 H 1.930 0.020 1 672 63 65 LYS HE2 H 3.095 0.020 1 673 63 65 LYS HE3 H 3.095 0.020 1 674 63 65 LYS C C 175.880 0.3 1 675 63 65 LYS CA C 57.460 0.3 1 676 63 65 LYS CB C 31.860 0.3 1 677 63 65 LYS CG C 23.676 0.3 1 678 63 65 LYS CD C 29.163 0.3 1 679 63 65 LYS CE C 41.546 0.3 1 680 63 65 LYS N N 120.318 0.3 1 681 64 66 GLU H H 9.299 0.020 1 682 64 66 GLU HA H 3.426 0.020 1 683 64 66 GLU HB2 H 2.467 0.020 2 684 64 66 GLU HB3 H 2.588 0.020 2 685 64 66 GLU HG2 H 2.286 0.020 1 686 64 66 GLU HG3 H 2.286 0.020 1 687 64 66 GLU C C 175.202 0.3 1 688 64 66 GLU CA C 57.814 0.3 1 689 64 66 GLU CB C 25.451 0.3 1 690 64 66 GLU CG C 36.902 0.3 1 691 64 66 GLU N N 114.842 0.3 1 692 65 67 SER H H 7.778 0.020 1 693 65 67 SER HA H 4.712 0.020 1 694 65 67 SER HB2 H 3.749 0.020 2 695 65 67 SER HB3 H 4.000 0.020 2 696 65 67 SER C C 171.974 0.3 1 697 65 67 SER CA C 60.390 0.3 1 698 65 67 SER CB C 64.259 0.3 1 699 65 67 SER N N 115.119 0.3 1 700 66 68 THR H H 8.764 0.020 1 701 66 68 THR HA H 5.342 0.020 1 702 66 68 THR HB H 4.122 0.020 1 703 66 68 THR HG2 H 0.973 0.020 1 704 66 68 THR C C 173.567 0.3 1 705 66 68 THR CA C 61.850 0.3 1 706 66 68 THR CB C 69.772 0.3 1 707 66 68 THR CG2 C 20.932 0.3 1 708 66 68 THR N N 117.698 0.3 1 709 67 69 LEU H H 9.400 0.020 1 710 67 69 LEU HA H 5.142 0.020 1 711 67 69 LEU HB2 H 1.647 0.020 2 712 67 69 LEU HB3 H 1.695 0.020 2 713 67 69 LEU HG H 1.800 0.020 1 714 67 69 LEU HD1 H 0.743 0.020 1 715 67 69 LEU C C 175.119 0.3 1 716 67 69 LEU CA C 53.220 0.3 1 717 67 69 LEU CB C 43.799 0.3 1 718 67 69 LEU CG C 28.530 0.3 1 719 67 69 LEU CD1 C 24.540 0.3 1 720 67 69 LEU N N 127.655 0.3 1 721 68 70 HIS H H 9.128 0.020 1 722 68 70 HIS HA H 5.423 0.020 1 723 68 70 HIS HB2 H 3.121 0.020 2 724 68 70 HIS HB3 H 2.948 0.020 2 725 68 70 HIS HD2 H 6.970 0.020 1 726 68 70 HIS HE1 H 7.721 0.020 1 727 68 70 HIS C C 174.246 0.3 1 728 68 70 HIS CA C 55.082 0.3 1 729 68 70 HIS CB C 32.310 0.3 1 730 68 70 HIS CD2 C 118.985 0.3 1 731 68 70 HIS CE1 C 137.510 0.3 1 732 68 70 HIS N N 120.510 0.3 1 733 69 71 ILE H H 8.369 0.020 1 734 69 71 ILE HA H 5.173 0.020 1 735 69 71 ILE HB H 1.580 0.020 1 736 69 71 ILE HG12 H 0.916 0.020 2 737 69 71 ILE HG13 H 0.900 0.020 2 738 69 71 ILE HG2 H 0.842 0.020 1 739 69 71 ILE HD1 H 0.767 0.020 1 740 69 71 ILE C C 174.800 0.3 1 741 69 71 ILE CA C 58.474 0.3 1 742 69 71 ILE CB C 40.092 0.3 1 743 69 71 ILE CG1 C 27.430 0.3 1 744 69 71 ILE CG2 C 16.156 0.3 1 745 69 71 ILE CD1 C 14.074 0.3 1 746 69 71 ILE N N 120.349 0.3 1 747 70 72 VAL H H 8.944 0.020 1 748 70 72 VAL HA H 4.367 0.020 1 749 70 72 VAL HB H 2.073 0.020 1 750 70 72 VAL HG1 H 1.015 0.020 2 751 70 72 VAL HG2 H 0.937 0.020 2 752 70 72 VAL C C 174.467 0.3 1 753 70 72 VAL CA C 60.299 0.3 1 754 70 72 VAL CB C 33.550 0.3 1 755 70 72 VAL CG1 C 20.886 0.3 1 756 70 72 VAL CG2 C 20.389 0.3 1 757 70 72 VAL N N 126.551 0.3 1 758 71 73 TRP H H 8.425 0.020 1 759 71 73 TRP HA H 5.108 0.020 1 760 71 73 TRP HB2 H 3.219 0.020 2 761 71 73 TRP HB3 H 3.308 0.020 2 762 71 73 TRP HD1 H 7.370 0.020 1 763 71 73 TRP HE1 H 10.370 0.020 1 764 71 73 TRP HE3 H 7.620 0.020 1 765 71 73 TRP HZ2 H 7.518 0.020 1 766 71 73 TRP HZ3 H 7.144 0.020 1 767 71 73 TRP HH2 H 7.247 0.020 1 768 71 73 TRP C C 175.797 0.3 1 769 71 73 TRP CA C 55.745 0.3 1 770 71 73 TRP CB C 30.099 0.3 1 771 71 73 TRP CD1 C 125.750 0.3 1 772 71 73 TRP CE3 C 120.050 0.3 1 773 71 73 TRP CZ2 C 113.950 0.3 1 774 71 73 TRP CZ3 C 121.160 0.3 1 775 71 73 TRP CH2 C 123.940 0.3 1 776 71 73 TRP N N 125.438 0.3 1 777 71 73 TRP NE1 N 129.270 0.3 1 778 72 74 ARG H H 8.261 0.020 1 779 72 74 ARG HA H 4.283 0.020 1 780 72 74 ARG HB2 H 1.589 0.020 1 781 72 74 ARG HB3 H 1.589 0.020 1 782 72 74 ARG HG2 H 1.534 0.020 1 783 72 74 ARG HG3 H 1.534 0.020 1 784 72 74 ARG HD2 H 3.110 0.020 1 785 72 74 ARG HD3 H 3.110 0.020 1 786 72 74 ARG C C 174.661 0.3 1 787 72 74 ARG CA C 55.057 0.3 1 788 72 74 ARG CB C 30.560 0.3 1 789 72 74 ARG N N 125.700 0.3 1 790 73 75 LEU H H 7.901 0.020 1 791 73 75 LEU HA H 4.220 0.020 1 792 73 75 LEU HB2 H 1.433 0.020 2 793 73 75 LEU HB3 H 1.487 0.020 2 794 73 75 LEU HG H 1.530 0.020 1 795 73 75 LEU HD1 H 0.866 0.020 1 796 73 75 LEU HD2 H 0.866 0.020 1 797 73 75 LEU C C 177.072 0.3 1 798 73 75 LEU CA C 54.630 0.3 1 799 73 75 LEU CB C 41.642 0.3 1 800 73 75 LEU CG C 26.420 0.3 1 801 73 75 LEU CD1 C 22.972 0.3 1 802 73 75 LEU CD2 C 24.168 0.3 1 803 73 75 LEU N N 123.370 0.3 1 804 74 76 ARG H H 8.211 0.020 1 805 74 76 ARG HA H 4.287 0.020 1 806 74 76 ARG HB2 H 1.831 0.020 2 807 74 76 ARG HB3 H 1.902 0.020 2 808 74 76 ARG HG2 H 1.668 0.020 1 809 74 76 ARG HG3 H 1.668 0.020 1 810 74 76 ARG HD2 H 3.259 0.020 1 811 74 76 ARG HD3 H 3.259 0.020 1 812 74 76 ARG C C 176.609 0.3 1 813 74 76 ARG CA C 55.770 0.3 1 814 74 76 ARG CB C 29.900 0.3 1 815 74 76 ARG N N 121.200 0.3 1 816 75 77 GLY H H 8.434 0.020 1 817 75 77 GLY HA2 H 4.001 0.020 2 818 75 77 GLY HA3 H 4.014 0.020 2 819 75 77 GLY C C 173.520 0.3 1 820 75 77 GLY CA C 44.581 0.3 1 821 75 77 GLY N N 110.833 0.3 1 822 76 78 GLY H H 7.966 0.020 1 823 76 78 GLY HA2 H 3.789 0.020 2 824 76 78 GLY HA3 H 3.837 0.020 2 825 76 78 GLY CA C 45.438 0.3 1 826 76 78 GLY N N 115.132 0.3 1 stop_ save_