data_16405 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Tandem UIM Domain of Ataxin-3 Complexed with Ubiquitin ; _BMRB_accession_number 16405 _BMRB_flat_file_name bmr16405.str _Entry_type original _Submission_date 2009-07-12 _Accession_date 2009-07-12 _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 Zhou Chenjie . . 2 Song Aixin . . 3 Lin Donghai . . 4 Hu Hongyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 197 "13C chemical shifts" 133 "15N chemical shifts" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Transformation of the Tandem Ubiquitin-Interacting Motifs in Ataxin-3 and Their Cooperative Interactions with Ubiquitin Chains' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20949063 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Song Ai-Xin . . 2 Zhou Chen-Jie . . 3 Peng Yu . . 4 Gao Xue-Chao . . 5 Zhou Zi-Ren . . 6 Fu Qing-Shan . . 7 Hong Jing . . 8 Lin Dong-Hai . . 9 Hu Hong-Yu . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_volume 5 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e13202 _Page_last e13202 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ataxin-3/Ubiquitin complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ataxin-3/Ubiquitin complex' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ataxin-3/Ubiquitin complex' _Molecular_mass 5268.689 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; GSLDEDEEDLQRALALSRQE IDMEDEEADLRRAIQLSMQG SSRNLE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 LEU 4 ASP 5 GLU 6 ASP 7 GLU 8 GLU 9 ASP 10 LEU 11 GLN 12 ARG 13 ALA 14 LEU 15 ALA 16 LEU 17 SER 18 ARG 19 GLN 20 GLU 21 ILE 22 ASP 23 MET 24 GLU 25 ASP 26 GLU 27 GLU 28 ALA 29 ASP 30 LEU 31 ARG 32 ARG 33 ALA 34 ILE 35 GLN 36 LEU 37 SER 38 MET 39 GLN 40 GLY 41 SER 42 SER 43 ARG 44 ASN 45 LEU 46 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2KLZ "Solution Structure Of The Tandem Uim Domain Of Ataxin-3 Complexed With Ubiquitin" 100.00 52 100.00 100.00 9.15e-21 GB ADD00635 "ataxin 3 variant ref [Homo sapiens]" 93.48 337 97.67 100.00 7.38e-17 GB EHB02478 "Ataxin-3 [Heterocephalus glaber]" 91.30 373 97.62 97.62 1.16e-15 GB ELW55804 "Ataxin-3 [Tupaia chinensis]" 86.96 254 97.50 97.50 1.08e-14 REF XP_004584394 "PREDICTED: ataxin-3 isoform X6 [Ochotona princeps]" 84.78 296 97.44 97.44 8.93e-14 REF XP_004681665 "PREDICTED: ataxin-3 isoform X1 [Condylura cristata]" 93.48 363 97.67 100.00 7.31e-17 REF XP_004681676 "PREDICTED: ataxin-3 isoform X3 [Condylura cristata]" 93.48 184 97.67 100.00 2.50e-17 REF XP_004837073 "PREDICTED: ataxin-3 isoform X1 [Heterocephalus glaber]" 91.30 354 97.62 97.62 1.42e-15 REF XP_009004709 "PREDICTED: ataxin-3 isoform X4 [Callithrix jacchus]" 84.78 296 97.44 97.44 7.57e-14 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 $entity 'recombinant technology' . Escherichia coli . pGBTNH 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 $entity 1 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' ubiquitin 4 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' ubiquitin 4 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _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' 120 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 na indirect . . . 0.25144 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.10132 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-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 'Ataxin-3/Ubiquitin complex' _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 2 2 SER HA H 4.523 0.009 1 2 2 2 SER HB2 H 3.952 0.005 2 3 2 2 SER CA C 58.867 0.104 1 4 2 2 SER CB C 64.158 0.128 1 5 3 3 LEU H H 8.511 0.011 1 6 3 3 LEU HA H 4.405 0.017 1 7 3 3 LEU HB2 H 1.686 0.008 2 8 3 3 LEU HD1 H 0.968 0.004 2 9 3 3 LEU HD2 H 0.913 0.011 2 10 3 3 LEU HG H 1.671 0.013 1 11 3 3 LEU CA C 55.812 0.042 1 12 3 3 LEU CB C 42.235 0.071 1 13 3 3 LEU CD1 C 25.114 0.059 2 14 3 3 LEU CD2 C 23.576 0.079 2 15 3 3 LEU CG C 27.097 0.072 1 16 3 3 LEU N N 123.175 0.101 1 17 4 4 ASP H H 8.259 0.017 1 18 4 4 ASP HA H 4.607 0.014 1 19 4 4 ASP HB2 H 2.774 0.018 2 20 4 4 ASP CA C 55.476 0.330 1 21 4 4 ASP CB C 41.048 0.061 1 22 4 4 ASP N N 120.189 0.174 1 23 5 5 GLU H H 8.394 0.037 1 24 5 5 GLU HA H 4.212 0.012 1 25 5 5 GLU HB2 H 2.034 0.021 2 26 5 5 GLU HG2 H 2.329 0.004 2 27 5 5 GLU CA C 58.004 0.052 1 28 5 5 GLU CB C 30.064 0.084 1 29 5 5 GLU CG C 36.635 0.121 1 30 5 5 GLU N N 121.486 0.200 1 31 6 6 ASP H H 8.351 0.019 1 32 6 6 ASP HA H 4.606 0.010 1 33 6 6 ASP HB2 H 2.790 0.007 2 34 6 6 ASP CA C 55.634 0.049 1 35 6 6 ASP CB C 40.983 0.100 1 36 6 6 ASP N N 120.066 0.042 1 37 7 7 GLU H H 8.129 0.019 1 38 7 7 GLU HA H 4.274 0.009 1 39 7 7 GLU HB2 H 2.135 0.016 2 40 7 7 GLU HG2 H 2.357 0.006 2 41 7 7 GLU CA C 57.587 0.143 1 42 7 7 GLU CB C 29.990 0.094 1 43 7 7 GLU CG C 36.276 0.000 1 44 7 7 GLU N N 121.784 0.065 1 45 8 8 GLU H H 8.394 0.015 1 46 8 8 GLU HA H 4.095 0.010 1 47 8 8 GLU HB2 H 2.116 0.011 2 48 8 8 GLU HG2 H 2.343 0.014 2 49 8 8 GLU CA C 59.215 0.057 1 50 8 8 GLU CB C 29.677 0.122 1 51 8 8 GLU CG C 36.495 0.010 1 52 8 8 GLU N N 121.542 0.072 1 53 9 9 ASP H H 8.425 0.007 1 54 9 9 ASP HA H 4.453 0.011 1 55 9 9 ASP HB2 H 2.805 0.028 2 56 9 9 ASP HB3 H 2.667 0.013 2 57 9 9 ASP CA C 57.015 0.078 1 58 9 9 ASP CB C 40.237 0.053 1 59 9 9 ASP N N 120.573 0.086 1 60 10 10 LEU H H 7.907 0.018 1 61 10 10 LEU HA H 4.056 0.014 1 62 10 10 LEU HB2 H 1.946 0.010 2 63 10 10 LEU HB3 H 1.613 0.016 2 64 10 10 LEU HD1 H 0.900 0.012 2 65 10 10 LEU HD2 H 0.854 0.007 2 66 10 10 LEU HG H 1.642 0.009 1 67 10 10 LEU CA C 58.257 0.082 1 68 10 10 LEU CB C 41.774 0.070 1 69 10 10 LEU CD1 C 25.009 0.059 2 70 10 10 LEU CD2 C 24.175 0.093 2 71 10 10 LEU CG C 27.099 0.137 1 72 10 10 LEU N N 121.622 0.090 1 73 11 11 GLN H H 8.275 0.015 1 74 11 11 GLN HA H 4.007 0.008 1 75 11 11 GLN HB2 H 2.195 0.018 2 76 11 11 GLN HG2 H 2.555 0.012 2 77 11 11 GLN CA C 58.596 0.117 1 78 11 11 GLN CB C 27.798 0.058 1 79 11 11 GLN CG C 33.701 0.001 1 80 11 11 GLN N N 116.597 0.075 1 81 12 12 ARG H H 8.217 0.011 1 82 12 12 ARG HA H 4.121 0.008 1 83 12 12 ARG HB2 H 2.004 0.009 2 84 12 12 ARG HD2 H 3.292 0.006 2 85 12 12 ARG HG2 H 1.822 0.008 2 86 12 12 ARG HG3 H 1.643 0.009 2 87 12 12 ARG CA C 59.166 0.056 1 88 12 12 ARG CB C 30.277 0.077 1 89 12 12 ARG CD C 43.502 0.036 1 90 12 12 ARG CG C 27.831 0.048 1 91 12 12 ARG N N 120.887 0.079 1 92 13 13 ALA H H 8.121 0.015 1 93 13 13 ALA HA H 3.992 0.012 1 94 13 13 ALA HB H 1.423 0.016 1 95 13 13 ALA CA C 54.884 0.034 1 96 13 13 ALA CB C 19.035 0.126 1 97 13 13 ALA N N 122.098 0.067 1 98 14 14 LEU H H 8.514 0.015 1 99 14 14 LEU HA H 3.830 0.008 1 100 14 14 LEU HB2 H 1.894 0.010 2 101 14 14 LEU HB3 H 1.374 0.013 2 102 14 14 LEU HD1 H 0.862 0.004 2 103 14 14 LEU HD2 H 0.707 0.013 2 104 14 14 LEU HG H 1.730 0.014 1 105 14 14 LEU CA C 57.973 0.070 1 106 14 14 LEU CB C 41.791 0.063 1 107 14 14 LEU CD1 C 25.689 0.076 2 108 14 14 LEU CD2 C 23.150 0.063 2 109 14 14 LEU CG C 26.741 0.060 1 110 14 14 LEU N N 119.034 0.100 1 111 15 15 ALA H H 7.759 0.012 1 112 15 15 ALA HA H 4.096 0.009 1 113 15 15 ALA HB H 1.504 0.010 1 114 15 15 ALA CA C 54.962 0.075 1 115 15 15 ALA CB C 18.232 0.059 1 116 15 15 ALA N N 121.690 0.107 1 117 16 16 LEU H H 8.158 0.013 1 118 16 16 LEU HA H 4.104 0.013 1 119 16 16 LEU HB2 H 1.597 0.014 2 120 16 16 LEU HB3 H 1.450 0.012 2 121 16 16 LEU HD1 H 0.888 0.002 2 122 16 16 LEU HD2 H 0.878 0.011 2 123 16 16 LEU HG H 1.680 0.010 1 124 16 16 LEU CA C 57.297 0.066 1 125 16 16 LEU CB C 41.966 0.089 1 126 16 16 LEU CD1 C 24.950 0.012 2 127 16 16 LEU CD2 C 23.629 0.078 2 128 16 16 LEU CG C 26.840 0.091 1 129 16 16 LEU N N 120.012 0.088 1 130 17 17 SER H H 8.031 0.019 1 131 17 17 SER HA H 4.189 0.010 1 132 17 17 SER HB2 H 4.002 0.017 2 133 17 17 SER HB3 H 3.727 0.062 2 134 17 17 SER CA C 60.232 0.086 1 135 17 17 SER CB C 63.551 0.033 1 136 17 17 SER N N 113.990 0.120 1 137 18 18 ARG H H 7.649 0.026 1 138 18 18 ARG HA H 4.162 0.022 1 139 18 18 ARG HB2 H 1.904 0.005 2 140 18 18 ARG HD2 H 3.236 0.007 2 141 18 18 ARG HG2 H 1.778 0.004 2 142 18 18 ARG HG3 H 1.584 0.019 2 143 18 18 ARG CA C 57.663 0.089 1 144 18 18 ARG CB C 30.723 0.104 1 145 18 18 ARG CD C 43.404 0.007 1 146 18 18 ARG CG C 27.910 0.019 1 147 18 18 ARG N N 121.622 0.084 1 148 19 19 GLN H H 7.878 0.014 1 149 19 19 GLN HA H 4.261 0.007 1 150 19 19 GLN HB2 H 2.185 0.016 2 151 19 19 GLN HG2 H 2.481 0.012 2 152 19 19 GLN CA C 57.189 0.105 1 153 19 19 GLN CB C 29.060 0.125 1 154 19 19 GLN CG C 34.143 0.004 1 155 19 19 GLN N N 119.140 0.038 1 156 20 20 GLU H H 8.058 0.016 1 157 20 20 GLU HA H 4.282 0.010 1 158 20 20 GLU HB2 H 2.131 0.012 2 159 20 20 GLU HG2 H 2.420 0.008 2 160 20 20 GLU CA C 57.331 0.181 1 161 20 20 GLU CB C 30.116 0.089 1 162 20 20 GLU CG C 36.553 0.000 1 163 20 20 GLU N N 119.253 0.066 1 164 21 21 ILE H H 7.681 0.011 1 165 21 21 ILE HA H 4.217 0.015 1 166 21 21 ILE HB H 1.908 0.009 1 167 21 21 ILE HD1 H 0.875 0.011 1 168 21 21 ILE HG12 H 1.492 0.010 2 169 21 21 ILE HG13 H 1.201 0.011 2 170 21 21 ILE HG2 H 0.936 0.010 1 171 21 21 ILE CA C 61.317 0.098 1 172 21 21 ILE CB C 39.034 0.096 1 173 21 21 ILE CD1 C 13.232 0.068 1 174 21 21 ILE CG1 C 27.427 0.057 1 175 21 21 ILE CG2 C 17.614 0.109 1 176 21 21 ILE N N 119.209 0.072 1 177 22 22 ASP H H 8.269 0.006 1 178 22 22 ASP HA H 4.630 0.006 1 179 22 22 ASP HB2 H 2.770 0.018 2 180 22 22 ASP HB3 H 2.676 0.002 2 181 22 22 ASP CA C 54.773 0.098 1 182 22 22 ASP CB C 41.004 0.014 1 183 22 22 ASP N N 123.431 0.069 1 184 23 23 MET H H 8.245 0.003 1 185 23 23 MET HA H 4.502 0.006 1 186 23 23 MET HB2 H 2.162 0.007 2 187 23 23 MET HB3 H 2.073 0.012 2 188 23 23 MET HG2 H 2.662 0.002 2 189 23 23 MET HG3 H 2.593 0.002 2 190 23 23 MET CA C 55.991 0.025 1 191 23 23 MET CB C 33.158 0.077 1 192 23 23 MET CG C 32.188 0.047 1 193 23 23 MET N N 120.730 0.062 1 194 25 25 ASP HA H 4.615 0.000 1 195 25 25 ASP HB2 H 2.767 0.000 2 196 25 25 ASP CA C 55.116 0.145 1 197 25 25 ASP CB C 41.181 0.082 1 198 26 26 GLU H H 8.545 0.007 1 199 26 26 GLU HA H 4.234 0.012 1 200 26 26 GLU HB2 H 2.151 0.016 2 201 26 26 GLU HG2 H 2.367 0.011 2 202 26 26 GLU CA C 58.892 0.094 1 203 26 26 GLU CB C 30.003 0.023 1 204 26 26 GLU CG C 36.596 0.007 1 205 26 26 GLU N N 121.943 0.112 1 206 27 27 GLU H H 8.241 0.013 1 207 27 27 GLU HA H 4.270 0.008 1 208 27 27 GLU HB2 H 2.132 0.008 2 209 27 27 GLU HG2 H 2.362 0.003 2 210 27 27 GLU CA C 58.125 0.034 1 211 27 27 GLU CB C 29.509 0.186 1 212 27 27 GLU CG C 36.443 0.004 1 213 27 27 GLU N N 119.703 0.115 1 214 28 28 ALA H H 8.066 0.025 1 215 28 28 ALA HA H 4.092 0.004 1 216 28 28 ALA HB H 1.547 0.007 1 217 28 28 ALA CA C 55.327 0.070 1 218 28 28 ALA CB C 18.328 0.114 1 219 28 28 ALA N N 123.611 0.077 1 220 29 29 ASP H H 8.347 0.009 1 221 29 29 ASP HA H 4.444 0.015 1 222 29 29 ASP HB2 H 2.827 0.007 2 223 29 29 ASP HB3 H 2.671 0.000 2 224 29 29 ASP CB C 40.297 0.066 1 225 29 29 ASP N N 119.752 0.130 1 226 30 30 LEU H H 7.922 0.010 1 227 30 30 LEU HA H 4.061 0.024 1 228 30 30 LEU HB2 H 1.950 0.010 2 229 30 30 LEU HB3 H 1.641 0.000 2 230 30 30 LEU HD1 H 0.910 0.001 2 231 30 30 LEU HD2 H 0.862 0.002 2 232 30 30 LEU HG H 1.674 0.000 1 233 30 30 LEU CA C 58.244 0.080 1 234 30 30 LEU CB C 41.747 0.064 1 235 30 30 LEU CD1 C 25.114 0.000 2 236 30 30 LEU CD2 C 24.886 0.000 2 237 30 30 LEU CG C 27.163 0.000 1 238 30 30 LEU N N 121.720 0.064 1 239 31 31 ARG H H 8.140 0.015 1 240 31 31 ARG HA H 3.932 0.006 1 241 31 31 ARG HB2 H 1.972 0.013 2 242 31 31 ARG HD2 H 3.301 0.010 2 243 31 31 ARG HD3 H 3.174 0.022 2 244 31 31 ARG HG2 H 1.899 0.004 2 245 31 31 ARG HG3 H 1.614 0.006 2 246 31 31 ARG CA C 59.759 0.098 1 247 31 31 ARG CB C 30.114 0.142 1 248 31 31 ARG CD C 43.434 0.027 1 249 31 31 ARG CG C 27.934 0.063 1 250 31 31 ARG N N 117.225 0.094 1 251 32 32 ARG H H 8.077 0.007 1 252 32 32 ARG HA H 4.110 0.015 1 253 32 32 ARG HB2 H 2.013 0.013 2 254 32 32 ARG HD2 H 3.283 0.014 2 255 32 32 ARG HG2 H 1.803 0.006 2 256 32 32 ARG HG3 H 1.626 0.013 2 257 32 32 ARG CA C 59.063 0.077 1 258 32 32 ARG CB C 30.239 0.057 1 259 32 32 ARG CD C 43.525 0.071 1 260 32 32 ARG CG C 27.792 0.018 1 261 32 32 ARG N N 119.931 0.081 1 262 33 33 ALA H H 8.294 0.014 1 263 33 33 ALA HA H 3.902 0.013 1 264 33 33 ALA HB H 1.413 0.011 1 265 33 33 ALA CA C 55.072 0.080 1 266 33 33 ALA CB C 19.185 0.130 1 267 33 33 ALA N N 122.100 0.072 1 268 34 34 ILE H H 8.455 0.018 1 269 34 34 ILE HA H 3.446 0.010 1 270 34 34 ILE HB H 1.981 0.008 1 271 34 34 ILE HD1 H 0.762 0.013 1 272 34 34 ILE HG12 H 1.694 0.015 2 273 34 34 ILE HG13 H 0.942 0.013 2 274 34 34 ILE HG2 H 0.861 0.006 1 275 34 34 ILE CA C 65.367 0.862 1 276 34 34 ILE CB C 37.549 0.094 1 277 34 34 ILE CD1 C 12.825 0.039 1 278 34 34 ILE CG1 C 29.712 0.059 1 279 34 34 ILE CG2 C 16.913 0.038 1 280 34 34 ILE N N 118.896 0.136 1 281 35 35 GLN H H 7.852 0.012 1 282 35 35 GLN HA H 4.022 0.004 1 283 35 35 GLN HB2 H 2.183 0.006 2 284 35 35 GLN HG2 H 2.491 0.005 2 285 35 35 GLN CA C 59.041 0.070 1 286 35 35 GLN CB C 28.370 0.218 1 287 35 35 GLN CG C 33.721 0.036 1 288 35 35 GLN N N 120.053 0.123 1 289 36 36 LEU H H 8.450 0.014 1 290 36 36 LEU HA H 4.022 0.010 1 291 36 36 LEU HB2 H 1.504 0.012 2 292 36 36 LEU HB3 H 1.302 0.017 2 293 36 36 LEU HD1 H 0.863 0.007 2 294 36 36 LEU HD2 H 0.875 0.003 2 295 36 36 LEU HG H 1.692 0.007 1 296 36 36 LEU CA C 57.492 0.031 1 297 36 36 LEU CB C 41.690 0.064 1 298 36 36 LEU CD1 C 25.355 0.089 2 299 36 36 LEU CD2 C 23.141 0.127 2 300 36 36 LEU CG C 26.839 0.033 1 301 36 36 LEU N N 120.900 0.045 1 302 37 37 SER H H 8.072 0.015 1 303 37 37 SER HA H 4.206 0.013 1 304 37 37 SER HB2 H 4.014 0.009 2 305 37 37 SER HB3 H 3.784 0.005 2 306 37 37 SER CA C 60.268 0.063 1 307 37 37 SER CB C 63.549 0.082 1 308 37 37 SER N N 114.299 0.113 1 309 38 38 MET H H 7.499 0.031 1 310 38 38 MET HA H 4.502 0.011 1 311 38 38 MET HB2 H 2.214 0.006 2 312 38 38 MET HB3 H 2.061 0.008 2 313 38 38 MET HG2 H 2.661 0.005 2 314 38 38 MET HG3 H 2.419 0.008 2 315 38 38 MET CA C 55.585 0.062 1 316 38 38 MET CB C 32.579 0.109 1 317 38 38 MET CG C 31.997 0.104 1 318 38 38 MET N N 120.571 0.077 1 319 39 39 GLN H H 7.751 0.029 1 320 39 39 GLN HA H 4.337 0.012 1 321 39 39 GLN HB2 H 2.188 0.007 2 322 39 39 GLN HG2 H 2.509 0.017 2 323 39 39 GLN CA C 56.588 0.101 1 324 39 39 GLN CB C 29.186 0.071 1 325 39 39 GLN CG C 33.990 0.022 1 326 39 39 GLN N N 119.843 0.103 1 327 40 40 GLY H H 8.390 0.017 1 328 40 40 GLY HA2 H 4.079 0.012 1 329 40 40 GLY CA C 45.499 0.036 1 330 40 40 GLY N N 109.649 0.045 1 331 41 41 SER H H 8.192 0.013 1 332 41 41 SER HA H 4.548 0.016 1 333 41 41 SER HB2 H 3.952 0.001 2 334 41 41 SER CA C 58.507 0.103 1 335 41 41 SER CB C 64.077 0.072 1 336 41 41 SER N N 115.722 0.019 1 337 42 42 SER H H 8.388 0.011 1 338 42 42 SER HA H 4.513 0.011 1 339 42 42 SER HB2 H 3.944 0.006 2 340 42 42 SER CA C 58.771 0.112 1 341 42 42 SER CB C 63.712 0.055 1 342 42 42 SER N N 117.876 0.058 1 343 43 43 ARG H H 8.316 0.013 1 344 43 43 ARG HA H 3.916 0.007 1 345 43 43 ARG HB2 H 1.873 0.026 2 346 43 43 ARG HD2 H 3.230 0.010 2 347 43 43 ARG HG2 H 1.659 0.004 2 348 43 43 ARG CA C 56.060 0.179 1 349 43 43 ARG CB C 30.628 0.046 1 350 43 43 ARG CD C 43.438 0.065 1 351 43 43 ARG CG C 26.623 0.187 1 352 43 43 ARG N N 122.445 0.162 1 353 44 44 ASN H H 8.403 0.006 1 354 44 44 ASN HA H 4.718 0.021 1 355 44 44 ASN HB2 H 2.873 0.008 2 356 44 44 ASN HB3 H 2.785 0.004 2 357 44 44 ASN CA C 53.465 0.041 1 358 44 44 ASN CB C 38.771 0.106 1 359 44 44 ASN N N 119.378 0.043 1 360 45 45 LEU H H 8.232 0.005 1 361 45 45 LEU HA H 4.338 0.007 1 362 45 45 LEU HB2 H 1.617 0.008 2 363 45 45 LEU HD1 H 0.941 0.002 2 364 45 45 LEU HD2 H 0.873 0.000 2 365 45 45 LEU HG H 1.640 0.000 1 366 45 45 LEU CA C 55.415 0.038 1 367 45 45 LEU CB C 42.239 0.061 1 368 45 45 LEU CD1 C 25.019 0.000 2 369 45 45 LEU CD2 C 23.357 0.000 2 370 45 45 LEU CG C 26.883 0.000 1 371 45 45 LEU N N 122.502 0.059 1 stop_ save_