data_34106 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of ubl5 domain from polyubiquitin locus of T.thermophila. ; _BMRB_accession_number 34106 _BMRB_flat_file_name bmr34106.str _Entry_type original _Submission_date 2017-02-27 _Accession_date 2017-02-27 _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 Chiarini V. . . 2 Tossavainen H. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 521 "13C chemical shifts" 391 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-26 update BMRB 'update entry citation' 2018-03-16 original author 'original release' stop_ _Original_release_date 2018-03-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of a non-conjugatable, ADP-ribosylation associated, ubiquitin-like domain from Tetrahymena thermophila polyubiquitin locus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30690122 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chiarini Valerio . . 2 Tossavainen Helena . . 3 Sharma Vivek . . 4 Colotti Gianni . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta Gen. Subj.' _Journal_name_full 'Biochimica et biophysica acta. General subjects' _Journal_volume 1863 _Journal_issue 4 _Journal_ISSN 1872-8006 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 749 _Page_last 759 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NAD(P)(+)--arginine ADP-ribosyltransferase (E.C.2.4.2.31)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 9457.851 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; SHMQVSIEFQNGEKLKFNVQ PSHKILDIKEMIFKKTNINV KDQSLKFAGNEMINQKTLSD YSIIDSTEEFTLHLETKLDL M ; loop_ _Residue_seq_code _Residue_label 1 SER 2 HIS 3 MET 4 GLN 5 VAL 6 SER 7 ILE 8 GLU 9 PHE 10 GLN 11 ASN 12 GLY 13 GLU 14 LYS 15 LEU 16 LYS 17 PHE 18 ASN 19 VAL 20 GLN 21 PRO 22 SER 23 HIS 24 LYS 25 ILE 26 LEU 27 ASP 28 ILE 29 LYS 30 GLU 31 MET 32 ILE 33 PHE 34 LYS 35 LYS 36 THR 37 ASN 38 ILE 39 ASN 40 VAL 41 LYS 42 ASP 43 GLN 44 SER 45 LEU 46 LYS 47 PHE 48 ALA 49 GLY 50 ASN 51 GLU 52 MET 53 ILE 54 ASN 55 GLN 56 LYS 57 THR 58 LEU 59 SER 60 ASP 61 TYR 62 SER 63 ILE 64 ILE 65 ASP 66 SER 67 THR 68 GLU 69 GLU 70 PHE 71 THR 72 LEU 73 HIS 74 LEU 75 GLU 76 THR 77 LYS 78 LEU 79 ASP 80 LEU 81 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 'Tetrahymena thermophila' 312017 Eukaryota . Tetrahymena thermophila SB210 TTHERM_00085190 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_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '4 mM [U-13C; U-15N] T.thermophila BUBL1-ubl5, 20 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 4 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCC(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 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' 0.06 . M pH 6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TMS C 13 'methyl carbons' ppm 0 na indirect . . . 0.25145020 water H 1 protons ppm 4.64 internal direct . . . 1 'liquid anhydrous ammonia' N 15 nitrogen ppm 0 na indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNCO' '3D HNCACB' '3D HNCA' '3D CBCA(CO)NH' '3D HN(CO)CA' '3D HN(CA)CO' '3D HCC(CO)NH' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 SER HA H 3.744 0.000 . 2 1 1 SER HB2 H 3.743 0.000 . 3 1 1 SER HB3 H 3.845 0.036 . 4 1 1 SER C C 174.228 0.096 . 5 1 1 SER CA C 59.270 0.000 . 6 1 1 SER CB C 63.068 0.003 . 7 2 2 HIS HA H 4.062 0.000 . 8 2 2 HIS HB2 H 2.945 0.000 . 9 2 2 HIS HB3 H 3.063 0.000 . 10 2 2 HIS HD2 H 6.915 0.000 . 11 2 2 HIS HE1 H 7.966 0.000 . 12 2 2 HIS C C 174.434 0.000 . 13 2 2 HIS CA C 53.824 0.000 . 14 2 2 HIS CB C 31.619 0.093 . 15 2 2 HIS CD2 C 119.103 0.000 . 16 2 2 HIS CE1 C 136.947 0.000 . 17 3 3 MET H H 8.726 0.007 . 18 3 3 MET HA H 4.572 0.009 . 19 3 3 MET HB2 H 2.001 0.007 . 20 3 3 MET HB3 H 1.852 0.010 . 21 3 3 MET HG2 H 2.165 0.005 . 22 3 3 MET HG3 H 2.335 0.008 . 23 3 3 MET HE H 1.976 0.025 . 24 3 3 MET C C 174.700 0.004 . 25 3 3 MET CA C 55.461 0.029 . 26 3 3 MET CB C 34.279 0.061 . 27 3 3 MET CG C 31.961 0.053 . 28 3 3 MET CE C 16.946 0.026 . 29 3 3 MET N N 121.430 0.043 . 30 4 4 GLN H H 8.703 0.005 . 31 4 4 GLN HA H 5.318 0.003 . 32 4 4 GLN HB2 H 1.864 0.005 . 33 4 4 GLN HB3 H 1.864 0.005 . 34 4 4 GLN HG2 H 2.206 0.004 . 35 4 4 GLN HG3 H 2.205 0.003 . 36 4 4 GLN HE21 H 7.483 0.034 . 37 4 4 GLN HE22 H 6.723 0.004 . 38 4 4 GLN C C 175.234 0.001 . 39 4 4 GLN CA C 54.920 0.084 . 40 4 4 GLN CB C 32.300 0.042 . 41 4 4 GLN CG C 34.620 0.094 . 42 4 4 GLN CD C 180.733 0.001 . 43 4 4 GLN N N 122.526 0.065 . 44 4 4 GLN NE2 N 111.897 0.005 . 45 5 5 VAL H H 8.560 0.004 . 46 5 5 VAL HA H 4.702 0.002 . 47 5 5 VAL HB H 1.737 0.004 . 48 5 5 VAL HG1 H 0.656 0.019 . 49 5 5 VAL HG2 H 0.719 0.003 . 50 5 5 VAL C C 173.817 0.004 . 51 5 5 VAL CA C 59.267 0.032 . 52 5 5 VAL CB C 34.881 0.037 . 53 5 5 VAL CG1 C 21.100 0.001 . 54 5 5 VAL CG2 C 21.308 0.000 . 55 5 5 VAL N N 118.479 0.043 . 56 6 6 SER H H 8.484 0.008 . 57 6 6 SER HA H 5.137 0.003 . 58 6 6 SER HB2 H 3.663 0.023 . 59 6 6 SER HB3 H 3.522 0.016 . 60 6 6 SER C C 172.686 0.001 . 61 6 6 SER CA C 58.146 2.831 . 62 6 6 SER CB C 64.485 0.010 . 63 6 6 SER N N 119.717 0.038 . 64 7 7 ILE H H 9.353 0.006 . 65 7 7 ILE HA H 4.623 0.002 . 66 7 7 ILE HB H 2.004 0.003 . 67 7 7 ILE HG12 H 1.188 0.008 . 68 7 7 ILE HG13 H 1.410 0.004 . 69 7 7 ILE HG2 H 0.351 0.003 . 70 7 7 ILE HD1 H 0.537 0.002 . 71 7 7 ILE C C 174.628 0.002 . 72 7 7 ILE CA C 57.882 0.044 . 73 7 7 ILE CB C 37.464 0.035 . 74 7 7 ILE CG1 C 27.184 0.055 . 75 7 7 ILE CG2 C 18.501 0.002 . 76 7 7 ILE CD1 C 12.054 0.076 . 77 7 7 ILE N N 125.540 0.045 . 78 8 8 GLU H H 8.714 0.006 . 79 8 8 GLU HA H 4.875 0.004 . 80 8 8 GLU HB2 H 1.629 0.007 . 81 8 8 GLU HB3 H 1.486 0.014 . 82 8 8 GLU HG2 H 1.961 0.005 . 83 8 8 GLU HG3 H 2.210 0.007 . 84 8 8 GLU C C 175.925 0.001 . 85 8 8 GLU CA C 55.261 0.072 . 86 8 8 GLU CB C 31.734 0.015 . 87 8 8 GLU CG C 36.599 0.085 . 88 8 8 GLU N N 126.891 0.048 . 89 9 9 PHE H H 8.998 0.010 . 90 9 9 PHE HA H 4.799 0.003 . 91 9 9 PHE HB2 H 3.215 0.011 . 92 9 9 PHE HB3 H 3.246 0.013 . 93 9 9 PHE HD1 H 7.308 0.000 . 94 9 9 PHE HD2 H 7.308 0.000 . 95 9 9 PHE HE1 H 7.308 0.000 . 96 9 9 PHE HE2 H 7.308 0.000 . 97 9 9 PHE C C 178.166 0.023 . 98 9 9 PHE CA C 57.032 0.029 . 99 9 9 PHE CB C 40.539 0.051 . 100 9 9 PHE CD1 C 131.863 0.023 . 101 9 9 PHE CD2 C 131.863 0.023 . 102 9 9 PHE CE1 C 131.851 0.000 . 103 9 9 PHE CE2 C 131.851 0.000 . 104 9 9 PHE N N 126.442 0.074 . 105 10 10 GLN H H 9.438 0.008 . 106 10 10 GLN HA H 4.093 0.000 . 107 10 10 GLN HB2 H 2.154 0.002 . 108 10 10 GLN HB3 H 2.154 0.002 . 109 10 10 GLN HG2 H 2.460 0.000 . 110 10 10 GLN HG3 H 2.550 0.000 . 111 10 10 GLN HE21 H 7.683 0.004 . 112 10 10 GLN HE22 H 6.973 0.005 . 113 10 10 GLN C C 176.363 0.019 . 114 10 10 GLN CA C 58.964 0.033 . 115 10 10 GLN CB C 28.840 0.014 . 116 10 10 GLN CG C 34.681 0.000 . 117 10 10 GLN CD C 180.612 0.001 . 118 10 10 GLN N N 122.200 0.053 . 119 10 10 GLN NE2 N 113.133 0.010 . 120 11 11 ASN H H 7.980 0.007 . 121 11 11 ASN HA H 4.571 0.008 . 122 11 11 ASN HB2 H 2.783 0.002 . 123 11 11 ASN HB3 H 3.171 0.003 . 124 11 11 ASN HD21 H 7.336 0.003 . 125 11 11 ASN HD22 H 6.771 0.017 . 126 11 11 ASN C C 176.400 0.001 . 127 11 11 ASN CA C 52.699 0.036 . 128 11 11 ASN CB C 37.517 0.014 . 129 11 11 ASN CG C 176.918 0.001 . 130 11 11 ASN N N 114.736 0.136 . 131 11 11 ASN ND2 N 109.515 0.024 . 132 12 12 GLY H H 8.089 0.007 . 133 12 12 GLY HA2 H 3.698 0.002 . 134 12 12 GLY HA3 H 4.249 0.004 . 135 12 12 GLY C C 174.712 0.011 . 136 12 12 GLY CA C 45.118 0.028 . 137 12 12 GLY N N 108.171 0.039 . 138 13 13 GLU H H 7.810 0.008 . 139 13 13 GLU HA H 4.115 0.002 . 140 13 13 GLU HB2 H 1.829 0.022 . 141 13 13 GLU HB3 H 1.764 0.002 . 142 13 13 GLU HG2 H 1.979 0.008 . 143 13 13 GLU HG3 H 2.071 0.016 . 144 13 13 GLU C C 175.059 0.002 . 145 13 13 GLU CA C 57.042 0.021 . 146 13 13 GLU CB C 29.960 0.005 . 147 13 13 GLU CG C 36.575 0.138 . 148 13 13 GLU N N 121.221 0.140 . 149 14 14 LYS H H 8.247 0.004 . 150 14 14 LYS HA H 5.594 0.006 . 151 14 14 LYS HB2 H 1.516 0.001 . 152 14 14 LYS HB3 H 1.519 0.003 . 153 14 14 LYS HG2 H 1.130 0.005 . 154 14 14 LYS HG3 H 1.332 0.002 . 155 14 14 LYS HD2 H 1.521 0.004 . 156 14 14 LYS HD3 H 1.521 0.004 . 157 14 14 LYS HE2 H 2.824 0.000 . 158 14 14 LYS HE3 H 2.824 0.000 . 159 14 14 LYS C C 176.485 0.002 . 160 14 14 LYS CA C 55.052 0.042 . 161 14 14 LYS CB C 36.228 0.020 . 162 14 14 LYS CG C 25.110 0.039 . 163 14 14 LYS CD C 29.492 0.073 . 164 14 14 LYS CE C 42.011 0.000 . 165 14 14 LYS N N 119.206 0.054 . 166 15 15 LEU H H 8.710 0.004 . 167 15 15 LEU HA H 4.518 0.003 . 168 15 15 LEU HB2 H 1.427 0.004 . 169 15 15 LEU HB3 H 1.189 0.003 . 170 15 15 LEU HG H 1.463 0.006 . 171 15 15 LEU HD1 H 0.805 0.018 . 172 15 15 LEU HD2 H 0.793 0.001 . 173 15 15 LEU C C 174.990 0.012 . 174 15 15 LEU CA C 53.395 0.049 . 175 15 15 LEU CB C 46.420 0.047 . 176 15 15 LEU CG C 26.909 0.002 . 177 15 15 LEU CD1 C 25.571 0.007 . 178 15 15 LEU CD2 C 23.636 0.011 . 179 15 15 LEU N N 123.252 0.047 . 180 16 16 LYS H H 8.083 0.004 . 181 16 16 LYS HA H 5.194 0.003 . 182 16 16 LYS HB2 H 1.443 0.010 . 183 16 16 LYS HB3 H 1.442 0.010 . 184 16 16 LYS HG2 H 1.196 0.003 . 185 16 16 LYS HG3 H 1.196 0.003 . 186 16 16 LYS HD2 H 1.427 0.003 . 187 16 16 LYS HD3 H 1.427 0.003 . 188 16 16 LYS HE2 H 2.733 0.001 . 189 16 16 LYS HE3 H 2.733 0.001 . 190 16 16 LYS C C 175.679 0.002 . 191 16 16 LYS CA C 55.012 0.029 . 192 16 16 LYS CB C 34.787 0.009 . 193 16 16 LYS CG C 24.843 0.026 . 194 16 16 LYS CD C 29.174 0.054 . 195 16 16 LYS CE C 41.962 0.043 . 196 16 16 LYS N N 120.741 0.042 . 197 17 17 PHE H H 8.493 0.012 . 198 17 17 PHE HA H 4.828 0.003 . 199 17 17 PHE HB2 H 2.395 0.008 . 200 17 17 PHE HB3 H 3.034 0.011 . 201 17 17 PHE HD1 H 7.024 0.000 . 202 17 17 PHE HD2 H 7.024 0.000 . 203 17 17 PHE HE1 H 7.015 0.000 . 204 17 17 PHE HE2 H 7.015 0.000 . 205 17 17 PHE C C 174.201 0.003 . 206 17 17 PHE CA C 56.144 0.115 . 207 17 17 PHE CB C 43.075 0.040 . 208 17 17 PHE CD1 C 131.633 0.000 . 209 17 17 PHE CD2 C 131.633 0.000 . 210 17 17 PHE CE1 C 131.224 0.000 . 211 17 17 PHE CE2 C 131.224 0.000 . 212 17 17 PHE N N 118.951 0.063 . 213 18 18 ASN H H 8.757 0.005 . 214 18 18 ASN HA H 5.342 0.003 . 215 18 18 ASN HB2 H 2.472 0.000 . 216 18 18 ASN HB3 H 2.647 0.011 . 217 18 18 ASN HD21 H 7.300 0.004 . 218 18 18 ASN HD22 H 6.715 0.005 . 219 18 18 ASN C C 175.116 0.002 . 220 18 18 ASN CA C 52.972 0.047 . 221 18 18 ASN CB C 38.691 0.036 . 222 18 18 ASN CG C 176.414 0.002 . 223 18 18 ASN N N 121.313 0.043 . 224 18 18 ASN ND2 N 111.896 0.006 . 225 19 19 VAL H H 8.541 0.008 . 226 19 19 VAL HA H 4.759 0.001 . 227 19 19 VAL HB H 2.166 0.003 . 228 19 19 VAL HG1 H 0.499 0.003 . 229 19 19 VAL HG2 H 0.595 0.003 . 230 19 19 VAL C C 173.695 0.001 . 231 19 19 VAL CA C 59.162 0.022 . 232 19 19 VAL CB C 36.324 0.024 . 233 19 19 VAL CG1 C 18.807 0.006 . 234 19 19 VAL CG2 C 22.822 0.003 . 235 19 19 VAL N N 116.437 0.017 . 236 20 20 GLN H H 9.559 0.010 . 237 20 20 GLN HA H 4.888 0.003 . 238 20 20 GLN HB2 H 1.378 0.003 . 239 20 20 GLN HB3 H 2.013 0.003 . 240 20 20 GLN HG2 H 2.118 0.003 . 241 20 20 GLN HG3 H 2.121 0.000 . 242 20 20 GLN HE21 H 7.165 0.004 . 243 20 20 GLN HE22 H 6.802 0.024 . 244 20 20 GLN C C 175.287 0.000 . 245 20 20 GLN CA C 53.277 0.040 . 246 20 20 GLN CB C 29.970 0.040 . 247 20 20 GLN CG C 33.275 0.000 . 248 20 20 GLN CD C 180.100 0.002 . 249 20 20 GLN N N 119.580 0.120 . 250 20 20 GLN NE2 N 111.672 0.201 . 251 21 21 PRO HA H 4.195 0.003 . 252 21 21 PRO HB2 H 1.925 0.000 . 253 21 21 PRO HB3 H 2.337 0.000 . 254 21 21 PRO HG2 H 2.007 0.000 . 255 21 21 PRO HG3 H 1.933 0.000 . 256 21 21 PRO HD2 H 3.574 0.004 . 257 21 21 PRO HD3 H 3.752 0.012 . 258 21 21 PRO C C 175.186 0.001 . 259 21 21 PRO CA C 65.129 0.000 . 260 21 21 PRO CB C 31.744 0.000 . 261 21 21 PRO CG C 28.077 0.000 . 262 21 21 PRO CD C 50.537 0.043 . 263 22 22 SER H H 6.960 0.007 . 264 22 22 SER HA H 4.287 0.004 . 265 22 22 SER HB2 H 3.658 0.002 . 266 22 22 SER HB3 H 3.990 0.003 . 267 22 22 SER C C 175.328 0.005 . 268 22 22 SER CA C 57.503 0.031 . 269 22 22 SER CB C 63.293 0.024 . 270 22 22 SER N N 103.740 0.028 . 271 23 23 HIS H H 7.984 0.004 . 272 23 23 HIS HA H 4.327 0.006 . 273 23 23 HIS HB2 H 3.277 0.004 . 274 23 23 HIS HB3 H 2.866 0.005 . 275 23 23 HIS HD2 H 6.963 0.000 . 276 23 23 HIS HE1 H 7.462 0.000 . 277 23 23 HIS C C 176.024 0.001 . 278 23 23 HIS CA C 60.053 0.081 . 279 23 23 HIS CB C 31.193 0.025 . 280 23 23 HIS CD2 C 116.172 0.073 . 281 23 23 HIS CE1 C 138.011 0.000 . 282 23 23 HIS N N 123.617 0.025 . 283 24 24 LYS H H 9.137 0.007 . 284 24 24 LYS HA H 4.916 0.002 . 285 24 24 LYS HB2 H 1.589 0.003 . 286 24 24 LYS HB3 H 2.184 0.004 . 287 24 24 LYS HG2 H 1.275 0.003 . 288 24 24 LYS HG3 H 1.275 0.003 . 289 24 24 LYS HD2 H 1.642 0.012 . 290 24 24 LYS HD3 H 1.642 0.012 . 291 24 24 LYS HE2 H 2.969 0.002 . 292 24 24 LYS HE3 H 2.969 0.002 . 293 24 24 LYS C C 178.958 0.003 . 294 24 24 LYS CA C 54.832 0.034 . 295 24 24 LYS CB C 33.548 0.053 . 296 24 24 LYS CG C 25.841 0.036 . 297 24 24 LYS CD C 29.605 0.058 . 298 24 24 LYS CE C 42.045 0.033 . 299 24 24 LYS N N 119.927 0.045 . 300 25 25 ILE H H 8.902 0.015 . 301 25 25 ILE HA H 3.518 0.003 . 302 25 25 ILE HB H 2.520 0.003 . 303 25 25 ILE HG12 H 1.062 0.002 . 304 25 25 ILE HG13 H 1.722 0.004 . 305 25 25 ILE HG2 H 0.660 0.003 . 306 25 25 ILE HD1 H 0.523 0.003 . 307 25 25 ILE C C 179.864 0.001 . 308 25 25 ILE CA C 63.297 0.053 . 309 25 25 ILE CB C 33.805 0.035 . 310 25 25 ILE CG1 C 28.980 0.044 . 311 25 25 ILE CG2 C 18.225 0.008 . 312 25 25 ILE CD1 C 9.279 0.010 . 313 25 25 ILE N N 124.876 0.089 . 314 26 26 LEU H H 8.595 0.005 . 315 26 26 LEU HA H 3.744 0.005 . 316 26 26 LEU HB2 H 1.217 0.007 . 317 26 26 LEU HB3 H 1.498 0.004 . 318 26 26 LEU HG H 1.567 0.006 . 319 26 26 LEU HD1 H 0.489 0.003 . 320 26 26 LEU HD2 H 0.486 0.000 . 321 26 26 LEU C C 177.583 0.001 . 322 26 26 LEU CA C 58.149 0.076 . 323 26 26 LEU CB C 42.890 0.083 . 324 26 26 LEU CG C 26.386 0.099 . 325 26 26 LEU CD1 C 23.276 0.028 . 326 26 26 LEU CD2 C 25.609 0.000 . 327 26 26 LEU N N 119.019 0.186 . 328 27 27 ASP H H 6.929 0.010 . 329 27 27 ASP HA H 4.271 0.003 . 330 27 27 ASP HB2 H 2.494 0.004 . 331 27 27 ASP HB3 H 3.116 0.003 . 332 27 27 ASP C C 179.281 0.003 . 333 27 27 ASP CA C 57.582 0.050 . 334 27 27 ASP CB C 40.393 0.030 . 335 27 27 ASP N N 115.871 0.029 . 336 28 28 ILE H H 7.506 0.022 . 337 28 28 ILE HA H 3.611 0.005 . 338 28 28 ILE HB H 2.008 0.002 . 339 28 28 ILE HG12 H 1.353 0.002 . 340 28 28 ILE HG13 H 1.216 0.002 . 341 28 28 ILE HG2 H 0.608 0.006 . 342 28 28 ILE HD1 H 0.610 0.006 . 343 28 28 ILE C C 177.959 0.002 . 344 28 28 ILE CA C 63.541 0.068 . 345 28 28 ILE CB C 36.271 0.040 . 346 28 28 ILE CG1 C 28.061 0.055 . 347 28 28 ILE CG2 C 17.323 0.055 . 348 28 28 ILE CD1 C 12.235 0.009 . 349 28 28 ILE N N 121.105 0.095 . 350 29 29 LYS H H 8.101 0.008 . 351 29 29 LYS HA H 4.511 0.004 . 352 29 29 LYS HB2 H 1.850 0.001 . 353 29 29 LYS HB3 H 1.506 0.004 . 354 29 29 LYS HG2 H 1.367 0.000 . 355 29 29 LYS HG3 H 1.367 0.000 . 356 29 29 LYS HD2 H 1.509 0.007 . 357 29 29 LYS HD3 H 1.509 0.007 . 358 29 29 LYS HE2 H 2.832 0.001 . 359 29 29 LYS HE3 H 2.832 0.001 . 360 29 29 LYS C C 180.232 0.004 . 361 29 29 LYS CA C 59.497 0.060 . 362 29 29 LYS CB C 33.586 0.065 . 363 29 29 LYS CG C 26.692 0.003 . 364 29 29 LYS CD C 30.365 0.002 . 365 29 29 LYS CE C 42.948 0.012 . 366 29 29 LYS N N 119.613 0.050 . 367 30 30 GLU H H 8.326 0.009 . 368 30 30 GLU HA H 3.996 0.001 . 369 30 30 GLU HB2 H 2.112 0.002 . 370 30 30 GLU HB3 H 2.061 0.001 . 371 30 30 GLU HG2 H 2.199 0.000 . 372 30 30 GLU HG3 H 2.361 0.004 . 373 30 30 GLU C C 178.943 0.002 . 374 30 30 GLU CA C 60.099 0.040 . 375 30 30 GLU CB C 28.812 0.018 . 376 30 30 GLU CG C 36.116 0.008 . 377 30 30 GLU N N 121.835 0.056 . 378 31 31 MET H H 7.610 0.012 . 379 31 31 MET HA H 3.837 0.003 . 380 31 31 MET HB2 H 1.793 0.005 . 381 31 31 MET HB3 H 1.282 0.005 . 382 31 31 MET HG2 H 2.324 0.001 . 383 31 31 MET HG3 H 2.552 0.002 . 384 31 31 MET HE H 1.569 0.003 . 385 31 31 MET C C 179.472 0.004 . 386 31 31 MET CA C 59.734 0.042 . 387 31 31 MET CB C 31.671 0.054 . 388 31 31 MET CG C 32.438 0.053 . 389 31 31 MET CE C 16.992 0.000 . 390 31 31 MET N N 120.333 0.223 . 391 32 32 ILE H H 8.297 0.013 . 392 32 32 ILE HA H 3.484 0.003 . 393 32 32 ILE HB H 2.319 0.003 . 394 32 32 ILE HG12 H 0.641 0.003 . 395 32 32 ILE HG13 H 1.725 0.003 . 396 32 32 ILE HG2 H 0.746 0.007 . 397 32 32 ILE HD1 H 0.755 0.000 . 398 32 32 ILE C C 180.614 0.002 . 399 32 32 ILE CA C 66.324 0.036 . 400 32 32 ILE CB C 37.435 0.042 . 401 32 32 ILE CG1 C 30.398 0.082 . 402 32 32 ILE CG2 C 17.534 0.000 . 403 32 32 ILE CD1 C 15.272 0.037 . 404 32 32 ILE N N 120.395 0.107 . 405 33 33 PHE H H 9.001 0.003 . 406 33 33 PHE HA H 4.355 0.004 . 407 33 33 PHE HB2 H 3.305 0.005 . 408 33 33 PHE HB3 H 3.200 0.005 . 409 33 33 PHE HD1 H 7.050 0.001 . 410 33 33 PHE HD2 H 7.050 0.001 . 411 33 33 PHE HE1 H 7.050 0.001 . 412 33 33 PHE HE2 H 7.050 0.001 . 413 33 33 PHE C C 178.113 0.016 . 414 33 33 PHE CA C 60.302 0.058 . 415 33 33 PHE CB C 38.405 0.065 . 416 33 33 PHE CD1 C 131.539 0.014 . 417 33 33 PHE CD2 C 131.539 0.014 . 418 33 33 PHE CE1 C 131.518 0.000 . 419 33 33 PHE CE2 C 131.518 0.000 . 420 33 33 PHE N N 126.523 0.025 . 421 34 34 LYS H H 8.165 0.008 . 422 34 34 LYS HA H 3.513 0.000 . 423 34 34 LYS HB2 H 1.839 0.001 . 424 34 34 LYS HB3 H 1.801 0.001 . 425 34 34 LYS HG2 H 1.422 0.002 . 426 34 34 LYS HG3 H 1.614 0.004 . 427 34 34 LYS HD2 H 1.589 0.029 . 428 34 34 LYS HD3 H 1.602 0.002 . 429 34 34 LYS HE2 H 2.922 0.000 . 430 34 34 LYS HE3 H 2.922 0.000 . 431 34 34 LYS C C 177.849 0.002 . 432 34 34 LYS CA C 59.064 0.020 . 433 34 34 LYS CB C 31.958 0.039 . 434 34 34 LYS CG C 25.466 0.065 . 435 34 34 LYS CD C 28.953 0.052 . 436 34 34 LYS CE C 42.098 0.007 . 437 34 34 LYS N N 120.167 0.068 . 438 35 35 LYS H H 7.195 0.010 . 439 35 35 LYS HA H 4.340 0.003 . 440 35 35 LYS HB2 H 1.976 0.003 . 441 35 35 LYS HB3 H 1.976 0.003 . 442 35 35 LYS HG2 H 1.518 0.006 . 443 35 35 LYS HG3 H 1.591 0.003 . 444 35 35 LYS HD2 H 1.662 0.003 . 445 35 35 LYS HD3 H 1.972 0.000 . 446 35 35 LYS HE2 H 2.892 0.003 . 447 35 35 LYS HE3 H 2.889 0.000 . 448 35 35 LYS C C 177.495 0.002 . 449 35 35 LYS CA C 56.807 0.050 . 450 35 35 LYS CB C 34.310 0.120 . 451 35 35 LYS CG C 24.899 0.125 . 452 35 35 LYS CD C 28.436 0.113 . 453 35 35 LYS CE C 41.986 0.016 . 454 35 35 LYS N N 114.361 0.036 . 455 36 36 THR H H 7.979 0.007 . 456 36 36 THR HA H 4.455 0.003 . 457 36 36 THR HB H 4.183 0.002 . 458 36 36 THR HG2 H 1.166 0.001 . 459 36 36 THR C C 175.536 0.002 . 460 36 36 THR CA C 62.635 0.028 . 461 36 36 THR CB C 73.168 0.027 . 462 36 36 THR CG2 C 21.503 0.033 . 463 36 36 THR N N 106.184 0.043 . 464 37 37 ASN H H 8.721 0.008 . 465 37 37 ASN HA H 4.054 0.003 . 466 37 37 ASN HB2 H 2.727 0.002 . 467 37 37 ASN HB3 H 3.113 0.004 . 468 37 37 ASN HD21 H 7.430 0.003 . 469 37 37 ASN HD22 H 6.669 0.004 . 470 37 37 ASN C C 174.111 0.003 . 471 37 37 ASN CA C 55.014 0.037 . 472 37 37 ASN CB C 38.680 0.032 . 473 37 37 ASN CG C 178.332 0.000 . 474 37 37 ASN N N 118.584 0.038 . 475 37 37 ASN ND2 N 111.912 0.001 . 476 38 38 ILE H H 7.774 0.007 . 477 38 38 ILE HA H 4.018 0.003 . 478 38 38 ILE HB H 1.520 0.004 . 479 38 38 ILE HG12 H 1.418 0.001 . 480 38 38 ILE HG13 H 1.418 0.001 . 481 38 38 ILE HG2 H 0.855 0.011 . 482 38 38 ILE HD1 H 0.823 0.004 . 483 38 38 ILE C C 175.625 0.001 . 484 38 38 ILE CA C 61.989 0.108 . 485 38 38 ILE CB C 38.215 0.036 . 486 38 38 ILE CG1 C 27.573 0.020 . 487 38 38 ILE CG2 C 17.748 0.025 . 488 38 38 ILE CD1 C 13.489 0.023 . 489 38 38 ILE N N 120.575 0.096 . 490 39 39 ASN H H 8.969 0.005 . 491 39 39 ASN HA H 3.947 0.004 . 492 39 39 ASN HB2 H 2.667 0.004 . 493 39 39 ASN HB3 H 2.506 0.002 . 494 39 39 ASN HD21 H 7.605 0.003 . 495 39 39 ASN HD22 H 6.910 0.009 . 496 39 39 ASN C C 176.974 0.003 . 497 39 39 ASN CA C 54.265 0.095 . 498 39 39 ASN CB C 38.620 0.010 . 499 39 39 ASN CG C 175.992 0.001 . 500 39 39 ASN N N 128.023 0.108 . 501 39 39 ASN ND2 N 114.371 0.175 . 502 40 40 VAL H H 8.201 0.004 . 503 40 40 VAL HA H 3.485 0.003 . 504 40 40 VAL HB H 1.714 0.004 . 505 40 40 VAL HG1 H 0.739 0.011 . 506 40 40 VAL HG2 H 0.715 0.011 . 507 40 40 VAL C C 179.331 0.000 . 508 40 40 VAL CA C 66.900 0.087 . 509 40 40 VAL CB C 31.759 0.036 . 510 40 40 VAL CG1 C 21.480 0.154 . 511 40 40 VAL CG2 C 20.835 0.000 . 512 40 40 VAL N N 122.880 0.057 . 513 41 41 LYS H H 8.444 0.004 . 514 41 41 LYS HA H 3.968 0.003 . 515 41 41 LYS HB2 H 1.602 0.004 . 516 41 41 LYS HB3 H 1.718 0.006 . 517 41 41 LYS HG2 H 1.144 0.006 . 518 41 41 LYS HG3 H 1.273 0.001 . 519 41 41 LYS HD2 H 1.522 0.000 . 520 41 41 LYS HD3 H 1.522 0.000 . 521 41 41 LYS HE2 H 2.896 0.000 . 522 41 41 LYS HE3 H 2.842 0.024 . 523 41 41 LYS C C 176.060 0.004 . 524 41 41 LYS CA C 58.224 0.057 . 525 41 41 LYS CB C 31.659 0.117 . 526 41 41 LYS CG C 24.214 0.084 . 527 41 41 LYS CD C 29.047 0.005 . 528 41 41 LYS CE C 42.043 0.012 . 529 41 41 LYS N N 116.992 0.047 . 530 42 42 ASP H H 7.503 0.008 . 531 42 42 ASP HA H 4.721 0.001 . 532 42 42 ASP HB2 H 2.543 0.003 . 533 42 42 ASP HB3 H 2.871 0.003 . 534 42 42 ASP C C 175.133 0.005 . 535 42 42 ASP CA C 54.456 0.013 . 536 42 42 ASP CB C 42.070 0.058 . 537 42 42 ASP N N 118.093 0.040 . 538 43 43 GLN H H 7.170 0.009 . 539 43 43 GLN HA H 4.149 0.006 . 540 43 43 GLN HB2 H 1.803 0.006 . 541 43 43 GLN HB3 H 1.803 0.006 . 542 43 43 GLN HG2 H 2.546 0.006 . 543 43 43 GLN HG3 H 2.546 0.006 . 544 43 43 GLN HE21 H 6.387 0.001 . 545 43 43 GLN HE22 H 6.332 0.000 . 546 43 43 GLN C C 175.918 0.004 . 547 43 43 GLN CA C 56.499 0.008 . 548 43 43 GLN CB C 31.733 0.091 . 549 43 43 GLN CG C 33.345 0.087 . 550 43 43 GLN CD C 175.166 0.001 . 551 43 43 GLN N N 118.409 0.055 . 552 43 43 GLN NE2 N 103.706 0.010 . 553 44 44 SER H H 8.502 0.003 . 554 44 44 SER HA H 4.564 0.004 . 555 44 44 SER HB2 H 3.590 0.002 . 556 44 44 SER HB3 H 3.590 0.002 . 557 44 44 SER C C 173.229 0.003 . 558 44 44 SER CA C 56.679 0.030 . 559 44 44 SER CB C 63.621 0.008 . 560 44 44 SER N N 118.999 0.036 . 561 45 45 LEU H H 8.451 0.006 . 562 45 45 LEU HA H 5.195 0.003 . 563 45 45 LEU HB2 H 1.177 0.005 . 564 45 45 LEU HB3 H 1.262 0.003 . 565 45 45 LEU HG H 1.277 0.000 . 566 45 45 LEU HD1 H 0.617 0.000 . 567 45 45 LEU HD2 H 0.641 0.000 . 568 45 45 LEU C C 174.936 0.004 . 569 45 45 LEU CA C 52.717 0.038 . 570 45 45 LEU CB C 46.132 0.040 . 571 45 45 LEU CG C 26.799 0.035 . 572 45 45 LEU CD1 C 25.984 0.051 . 573 45 45 LEU CD2 C 24.826 0.040 . 574 45 45 LEU N N 127.540 0.025 . 575 46 46 LYS H H 9.154 0.006 . 576 46 46 LYS HA H 5.027 0.004 . 577 46 46 LYS HB2 H 1.608 0.003 . 578 46 46 LYS HB3 H 1.269 0.005 . 579 46 46 LYS HG2 H 0.811 0.002 . 580 46 46 LYS HG3 H 1.220 0.003 . 581 46 46 LYS HD2 H 1.444 0.040 . 582 46 46 LYS HD3 H 1.457 0.047 . 583 46 46 LYS HE2 H 2.808 0.000 . 584 46 46 LYS HE3 H 2.808 0.000 . 585 46 46 LYS C C 175.132 0.004 . 586 46 46 LYS CA C 54.383 0.039 . 587 46 46 LYS CB C 37.303 0.064 . 588 46 46 LYS CG C 25.469 0.033 . 589 46 46 LYS CD C 29.318 0.009 . 590 46 46 LYS CE C 42.221 0.008 . 591 46 46 LYS N N 121.521 0.038 . 592 47 47 PHE H H 8.509 0.009 . 593 47 47 PHE HA H 5.104 0.003 . 594 47 47 PHE HB2 H 2.626 0.002 . 595 47 47 PHE HB3 H 3.269 0.003 . 596 47 47 PHE HD1 H 7.339 0.005 . 597 47 47 PHE HD2 H 7.339 0.005 . 598 47 47 PHE HE1 H 7.338 0.000 . 599 47 47 PHE HE2 H 7.338 0.000 . 600 47 47 PHE C C 175.559 0.006 . 601 47 47 PHE CA C 56.054 0.022 . 602 47 47 PHE CB C 41.631 0.056 . 603 47 47 PHE CD1 C 130.871 0.000 . 604 47 47 PHE CD2 C 130.871 0.000 . 605 47 47 PHE CE1 C 131.008 0.000 . 606 47 47 PHE CE2 C 131.008 0.000 . 607 47 47 PHE N N 120.260 0.061 . 608 48 48 ALA H H 9.174 0.007 . 609 48 48 ALA HA H 3.671 0.003 . 610 48 48 ALA HB H 0.910 0.004 . 611 48 48 ALA C C 176.796 0.006 . 612 48 48 ALA CA C 52.682 0.008 . 613 48 48 ALA CB C 16.614 0.016 . 614 48 48 ALA N N 133.477 0.074 . 615 49 49 GLY H H 8.537 0.003 . 616 49 49 GLY HA2 H 4.065 0.002 . 617 49 49 GLY HA3 H 3.350 0.002 . 618 49 49 GLY C C 173.637 0.003 . 619 49 49 GLY CA C 45.081 0.031 . 620 49 49 GLY N N 102.442 0.058 . 621 50 50 ASN H H 7.842 0.003 . 622 50 50 ASN HA H 4.966 0.003 . 623 50 50 ASN HB2 H 2.696 0.001 . 624 50 50 ASN HB3 H 2.814 0.004 . 625 50 50 ASN HD21 H 7.634 0.005 . 626 50 50 ASN HD22 H 6.980 0.022 . 627 50 50 ASN C C 174.261 0.005 . 628 50 50 ASN CA C 52.038 0.015 . 629 50 50 ASN CB C 40.966 0.018 . 630 50 50 ASN CG C 176.516 0.000 . 631 50 50 ASN N N 118.570 0.019 . 632 50 50 ASN ND2 N 114.958 0.119 . 633 51 51 GLU H H 8.857 0.005 . 634 51 51 GLU HA H 4.106 0.004 . 635 51 51 GLU HB2 H 1.844 0.000 . 636 51 51 GLU HB3 H 1.844 0.000 . 637 51 51 GLU HG2 H 2.154 0.000 . 638 51 51 GLU HG3 H 2.154 0.000 . 639 51 51 GLU C C 175.953 0.008 . 640 51 51 GLU CA C 57.215 0.023 . 641 51 51 GLU CB C 29.537 0.008 . 642 51 51 GLU CG C 35.662 0.005 . 643 51 51 GLU N N 124.650 0.113 . 644 52 52 MET H H 8.781 0.003 . 645 52 52 MET HA H 4.291 0.006 . 646 52 52 MET HB2 H 1.578 0.003 . 647 52 52 MET HB3 H 1.554 0.006 . 648 52 52 MET HG2 H 1.090 0.000 . 649 52 52 MET HG3 H 2.435 0.001 . 650 52 52 MET HE H 1.616 0.000 . 651 52 52 MET C C 175.521 0.002 . 652 52 52 MET CA C 55.849 0.028 . 653 52 52 MET CB C 36.694 0.052 . 654 52 52 MET CG C 33.022 0.035 . 655 52 52 MET CE C 18.001 0.179 . 656 52 52 MET N N 126.462 0.043 . 657 53 53 ILE H H 8.042 0.013 . 658 53 53 ILE HA H 4.133 0.006 . 659 53 53 ILE HB H 1.815 0.004 . 660 53 53 ILE HG12 H 1.514 0.005 . 661 53 53 ILE HG13 H 1.303 0.005 . 662 53 53 ILE HG2 H 0.997 0.004 . 663 53 53 ILE HD1 H 0.815 0.004 . 664 53 53 ILE C C 176.756 0.001 . 665 53 53 ILE CA C 60.547 0.103 . 666 53 53 ILE CB C 38.750 0.062 . 667 53 53 ILE CG1 C 27.387 0.113 . 668 53 53 ILE CG2 C 17.884 0.013 . 669 53 53 ILE CD1 C 12.098 0.007 . 670 53 53 ILE N N 123.670 0.058 . 671 54 54 ASN H H 8.431 0.004 . 672 54 54 ASN HA H 4.218 0.006 . 673 54 54 ASN HB2 H 2.513 0.002 . 674 54 54 ASN HB3 H 2.847 0.003 . 675 54 54 ASN HD21 H 7.655 0.003 . 676 54 54 ASN HD22 H 6.974 0.005 . 677 54 54 ASN C C 176.270 0.004 . 678 54 54 ASN CA C 56.153 0.097 . 679 54 54 ASN CB C 38.584 0.050 . 680 54 54 ASN CG C 174.843 0.002 . 681 54 54 ASN N N 123.645 0.087 . 682 54 54 ASN ND2 N 109.249 0.014 . 683 55 55 GLN H H 7.851 0.006 . 684 55 55 GLN HA H 4.251 0.003 . 685 55 55 GLN HB2 H 1.941 0.005 . 686 55 55 GLN HB3 H 2.221 0.003 . 687 55 55 GLN HG2 H 2.374 0.004 . 688 55 55 GLN HG3 H 2.374 0.004 . 689 55 55 GLN HE21 H 7.560 0.010 . 690 55 55 GLN HE22 H 6.937 0.005 . 691 55 55 GLN C C 176.593 0.002 . 692 55 55 GLN CA C 57.007 0.071 . 693 55 55 GLN CB C 28.352 0.096 . 694 55 55 GLN CG C 33.932 0.021 . 695 55 55 GLN CD C 180.638 0.004 . 696 55 55 GLN N N 113.080 0.038 . 697 55 55 GLN NE2 N 112.675 0.059 . 698 56 56 LYS H H 7.578 0.008 . 699 56 56 LYS HA H 4.428 0.005 . 700 56 56 LYS HB2 H 2.212 0.003 . 701 56 56 LYS HB3 H 2.120 0.003 . 702 56 56 LYS HG2 H 1.332 0.006 . 703 56 56 LYS HG3 H 1.458 0.004 . 704 56 56 LYS HD2 H 1.622 0.003 . 705 56 56 LYS HD3 H 1.622 0.003 . 706 56 56 LYS HE2 H 2.719 0.003 . 707 56 56 LYS HE3 H 2.719 0.003 . 708 56 56 LYS C C 175.211 0.002 . 709 56 56 LYS CA C 56.304 0.084 . 710 56 56 LYS CB C 34.353 0.036 . 711 56 56 LYS CG C 26.883 0.050 . 712 56 56 LYS CD C 28.898 0.077 . 713 56 56 LYS CE C 42.399 0.109 . 714 56 56 LYS N N 119.765 0.095 . 715 57 57 THR H H 8.911 0.007 . 716 57 57 THR HA H 5.265 0.002 . 717 57 57 THR HB H 4.568 0.003 . 718 57 57 THR HG2 H 1.068 0.003 . 719 57 57 THR C C 177.105 0.004 . 720 57 57 THR CA C 59.760 0.057 . 721 57 57 THR CB C 72.187 0.006 . 722 57 57 THR CG2 C 22.323 0.023 . 723 57 57 THR N N 108.485 0.031 . 724 58 58 LEU H H 8.193 0.008 . 725 58 58 LEU HA H 3.919 0.012 . 726 58 58 LEU HB2 H 1.383 0.002 . 727 58 58 LEU HB3 H 1.920 0.004 . 728 58 58 LEU HG H 1.568 0.002 . 729 58 58 LEU HD1 H 0.746 0.000 . 730 58 58 LEU HD2 H 0.491 0.000 . 731 58 58 LEU C C 180.806 0.001 . 732 58 58 LEU CA C 58.796 0.061 . 733 58 58 LEU CB C 39.836 0.009 . 734 58 58 LEU CG C 26.818 0.007 . 735 58 58 LEU N N 119.798 0.050 . 736 59 59 SER H H 8.614 0.003 . 737 59 59 SER HA H 3.822 0.003 . 738 59 59 SER HB2 H 3.651 0.004 . 739 59 59 SER HB3 H 3.711 0.004 . 740 59 59 SER C C 177.573 0.003 . 741 59 59 SER CA C 61.265 0.101 . 742 59 59 SER CB C 62.348 0.089 . 743 59 59 SER N N 113.835 0.029 . 744 60 60 ASP H H 7.787 0.009 . 745 60 60 ASP HA H 4.269 0.002 . 746 60 60 ASP HB2 H 2.275 0.004 . 747 60 60 ASP HB3 H 3.020 0.003 . 748 60 60 ASP C C 177.149 0.001 . 749 60 60 ASP CA C 57.308 0.050 . 750 60 60 ASP CB C 40.612 0.025 . 751 60 60 ASP N N 123.393 0.156 . 752 61 61 TYR H H 7.617 0.013 . 753 61 61 TYR HA H 4.366 0.005 . 754 61 61 TYR HB2 H 2.413 0.003 . 755 61 61 TYR HB3 H 3.200 0.004 . 756 61 61 TYR HD1 H 7.288 0.000 . 757 61 61 TYR HD2 H 7.288 0.000 . 758 61 61 TYR HE1 H 6.820 0.000 . 759 61 61 TYR HE2 H 6.820 0.000 . 760 61 61 TYR C C 174.257 0.001 . 761 61 61 TYR CA C 59.378 0.165 . 762 61 61 TYR CB C 38.704 0.040 . 763 61 61 TYR CD1 C 133.921 0.000 . 764 61 61 TYR CD2 C 133.921 0.000 . 765 61 61 TYR CE1 C 118.228 0.000 . 766 61 61 TYR CE2 C 118.228 0.000 . 767 61 61 TYR N N 118.353 0.061 . 768 62 62 SER H H 7.869 0.018 . 769 62 62 SER HA H 3.787 0.001 . 770 62 62 SER HB2 H 4.033 0.004 . 771 62 62 SER HB3 H 4.033 0.004 . 772 62 62 SER C C 173.084 0.002 . 773 62 62 SER CA C 59.842 0.049 . 774 62 62 SER CB C 61.694 0.065 . 775 62 62 SER N N 111.178 0.154 . 776 63 63 ILE H H 7.304 0.010 . 777 63 63 ILE HA H 3.349 0.002 . 778 63 63 ILE HB H 1.272 0.003 . 779 63 63 ILE HG12 H 0.816 0.003 . 780 63 63 ILE HG13 H 0.816 0.003 . 781 63 63 ILE HG2 H -0.016 0.011 . 782 63 63 ILE HD1 H -0.167 0.002 . 783 63 63 ILE C C 173.721 0.004 . 784 63 63 ILE CA C 61.085 0.071 . 785 63 63 ILE CB C 35.977 0.095 . 786 63 63 ILE CG1 C 26.532 0.114 . 787 63 63 ILE CG2 C 16.078 0.001 . 788 63 63 ILE CD1 C 13.244 0.010 . 789 63 63 ILE N N 122.922 0.064 . 790 64 64 ILE H H 6.890 0.014 . 791 64 64 ILE HA H 4.184 0.002 . 792 64 64 ILE HB H 1.780 0.002 . 793 64 64 ILE HG12 H 1.188 0.003 . 794 64 64 ILE HG13 H 0.888 0.004 . 795 64 64 ILE HG2 H 0.767 0.005 . 796 64 64 ILE HD1 H 0.776 0.001 . 797 64 64 ILE C C 175.045 0.012 . 798 64 64 ILE CA C 60.619 0.071 . 799 64 64 ILE CB C 41.044 0.018 . 800 64 64 ILE CG1 C 26.532 0.072 . 801 64 64 ILE CG2 C 17.959 0.000 . 802 64 64 ILE CD1 C 13.706 0.018 . 803 64 64 ILE N N 116.865 0.051 . 804 65 65 ASP H H 8.053 0.008 . 805 65 65 ASP HA H 4.550 0.015 . 806 65 65 ASP HB2 H 2.609 0.001 . 807 65 65 ASP HB3 H 2.786 0.003 . 808 65 65 ASP C C 175.831 0.001 . 809 65 65 ASP CA C 54.580 0.053 . 810 65 65 ASP CB C 41.135 0.012 . 811 65 65 ASP N N 120.803 0.072 . 812 66 66 SER H H 8.110 0.004 . 813 66 66 SER HA H 4.521 0.004 . 814 66 66 SER HB2 H 3.781 0.002 . 815 66 66 SER HB3 H 4.049 0.005 . 816 66 66 SER C C 174.990 0.010 . 817 66 66 SER CA C 58.574 0.080 . 818 66 66 SER CB C 63.813 0.094 . 819 66 66 SER N N 116.577 0.076 . 820 67 67 THR H H 8.344 0.005 . 821 67 67 THR HA H 4.238 0.002 . 822 67 67 THR HB H 4.283 0.004 . 823 67 67 THR HG2 H 1.137 0.000 . 824 67 67 THR C C 174.503 0.008 . 825 67 67 THR CA C 62.937 0.067 . 826 67 67 THR CB C 69.163 0.035 . 827 67 67 THR CG2 C 21.831 0.016 . 828 67 67 THR N N 114.304 0.041 . 829 68 68 GLU H H 7.803 0.010 . 830 68 68 GLU HA H 4.214 0.000 . 831 68 68 GLU HB2 H 1.687 0.002 . 832 68 68 GLU HB3 H 1.687 0.002 . 833 68 68 GLU HG2 H 1.875 0.002 . 834 68 68 GLU HG3 H 2.002 0.001 . 835 68 68 GLU C C 174.869 0.007 . 836 68 68 GLU CA C 55.679 0.031 . 837 68 68 GLU CB C 31.248 0.020 . 838 68 68 GLU CG C 36.098 0.107 . 839 68 68 GLU N N 122.158 0.034 . 840 69 69 GLU H H 8.182 0.003 . 841 69 69 GLU HA H 4.527 0.000 . 842 69 69 GLU HB2 H 1.832 0.001 . 843 69 69 GLU HB3 H 1.767 0.000 . 844 69 69 GLU HG2 H 1.978 0.002 . 845 69 69 GLU HG3 H 2.065 0.000 . 846 69 69 GLU C C 175.772 0.003 . 847 69 69 GLU CA C 55.568 0.021 . 848 69 69 GLU CB C 31.036 0.023 . 849 69 69 GLU CG C 36.465 0.057 . 850 69 69 GLU N N 121.448 0.078 . 851 70 70 PHE H H 8.693 0.009 . 852 70 70 PHE HA H 4.817 0.002 . 853 70 70 PHE HB2 H 2.864 0.005 . 854 70 70 PHE HB3 H 2.864 0.005 . 855 70 70 PHE HD1 H 7.182 0.001 . 856 70 70 PHE HD2 H 7.182 0.001 . 857 70 70 PHE HE1 H 7.182 0.001 . 858 70 70 PHE HE2 H 7.182 0.001 . 859 70 70 PHE C C 174.491 0.001 . 860 70 70 PHE CA C 57.570 0.059 . 861 70 70 PHE CB C 41.140 0.025 . 862 70 70 PHE CD1 C 132.083 0.003 . 863 70 70 PHE CD2 C 132.083 0.003 . 864 70 70 PHE CE1 C 132.042 0.000 . 865 70 70 PHE CE2 C 132.042 0.000 . 866 70 70 PHE N N 125.003 0.054 . 867 71 71 THR H H 8.646 0.009 . 868 71 71 THR HA H 5.057 0.003 . 869 71 71 THR HB H 3.865 0.003 . 870 71 71 THR HG2 H 0.748 0.000 . 871 71 71 THR C C 173.291 0.002 . 872 71 71 THR CA C 61.975 0.037 . 873 71 71 THR CB C 70.757 0.020 . 874 71 71 THR CG2 C 21.810 0.000 . 875 71 71 THR N N 119.796 0.037 . 876 72 72 LEU H H 9.057 0.006 . 877 72 72 LEU HA H 4.949 0.003 . 878 72 72 LEU HB2 H 1.543 0.006 . 879 72 72 LEU HB3 H 1.295 0.004 . 880 72 72 LEU HG H 1.512 0.005 . 881 72 72 LEU HD1 H 0.560 0.000 . 882 72 72 LEU HD2 H 0.616 0.000 . 883 72 72 LEU C C 175.049 0.002 . 884 72 72 LEU CA C 52.729 0.028 . 885 72 72 LEU CB C 43.119 0.109 . 886 72 72 LEU CG C 27.718 0.074 . 887 72 72 LEU CD1 C 24.648 0.067 . 888 72 72 LEU CD2 C 23.284 0.036 . 889 72 72 LEU N N 126.026 0.030 . 890 73 73 HIS H H 8.931 0.004 . 891 73 73 HIS HA H 4.833 0.003 . 892 73 73 HIS HB2 H 2.745 0.004 . 893 73 73 HIS HB3 H 3.047 0.004 . 894 73 73 HIS HD2 H 6.912 0.001 . 895 73 73 HIS HE1 H 7.824 0.000 . 896 73 73 HIS C C 174.139 0.065 . 897 73 73 HIS CA C 56.844 0.027 . 898 73 73 HIS CB C 32.045 0.036 . 899 73 73 HIS CD2 C 118.978 0.018 . 900 73 73 HIS CE1 C 137.093 0.000 . 901 73 73 HIS N N 121.015 0.060 . 902 74 74 LEU H H 8.347 0.009 . 903 74 74 LEU HA H 5.091 0.002 . 904 74 74 LEU HB2 H 0.693 0.016 . 905 74 74 LEU HB3 H 1.171 0.005 . 906 74 74 LEU HG H 1.143 0.004 . 907 74 74 LEU HD1 H 0.327 0.004 . 908 74 74 LEU HD2 H 0.327 0.004 . 909 74 74 LEU C C 175.740 0.000 . 910 74 74 LEU CA C 53.390 0.040 . 911 74 74 LEU CB C 43.724 0.031 . 912 74 74 LEU CG C 27.555 0.024 . 913 74 74 LEU CD1 C 27.944 0.000 . 914 74 74 LEU CD2 C 25.873 0.050 . 915 74 74 LEU N N 126.217 0.043 . 916 75 75 GLU H H 9.206 0.003 . 917 75 75 GLU HA H 4.628 0.004 . 918 75 75 GLU HB2 H 1.930 0.004 . 919 75 75 GLU HB3 H 1.760 0.004 . 920 75 75 GLU HG2 H 2.085 0.001 . 921 75 75 GLU HG3 H 2.085 0.001 . 922 75 75 GLU C C 174.868 0.005 . 923 75 75 GLU CA C 54.710 0.032 . 924 75 75 GLU CB C 32.956 0.050 . 925 75 75 GLU CG C 36.349 0.026 . 926 75 75 GLU N N 128.073 0.041 . 927 76 76 THR H H 8.372 0.004 . 928 76 76 THR HA H 4.974 0.003 . 929 76 76 THR HB H 4.128 0.003 . 930 76 76 THR HG2 H 1.125 0.040 . 931 76 76 THR C C 174.564 0.006 . 932 76 76 THR CA C 60.177 0.074 . 933 76 76 THR CB C 70.539 0.021 . 934 76 76 THR CG2 C 21.597 0.038 . 935 76 76 THR N N 114.774 0.015 . 936 77 77 LYS H H 8.449 0.003 . 937 77 77 LYS HA H 4.270 0.004 . 938 77 77 LYS HB2 H 1.599 0.003 . 939 77 77 LYS HB3 H 1.763 0.004 . 940 77 77 LYS HG2 H 1.299 0.011 . 941 77 77 LYS HG3 H 1.299 0.011 . 942 77 77 LYS HD2 H 1.590 0.000 . 943 77 77 LYS HD3 H 1.590 0.000 . 944 77 77 LYS HE2 H 2.889 0.000 . 945 77 77 LYS HE3 H 2.889 0.000 . 946 77 77 LYS C C 175.988 0.002 . 947 77 77 LYS CA C 56.176 0.015 . 948 77 77 LYS CB C 32.989 0.104 . 949 77 77 LYS CG C 24.766 0.103 . 950 77 77 LYS CD C 28.988 0.007 . 951 77 77 LYS CE C 42.021 0.004 . 952 77 77 LYS N N 123.927 0.071 . 953 78 78 LEU H H 8.128 0.003 . 954 78 78 LEU HA H 4.283 0.003 . 955 78 78 LEU HB2 H 1.510 0.000 . 956 78 78 LEU HB3 H 1.510 0.000 . 957 78 78 LEU HG H 1.527 0.000 . 958 78 78 LEU HD1 H 0.558 0.000 . 959 78 78 LEU HD2 H 0.663 0.003 . 960 78 78 LEU C C 176.885 0.003 . 961 78 78 LEU CA C 55.002 0.017 . 962 78 78 LEU CB C 42.708 0.223 . 963 78 78 LEU CG C 27.117 0.000 . 964 78 78 LEU CD1 C 24.766 0.000 . 965 78 78 LEU CD2 C 23.594 0.075 . 966 78 78 LEU N N 122.843 0.046 . 967 79 79 ASP H H 8.264 0.002 . 968 79 79 ASP HA H 4.496 0.004 . 969 79 79 ASP HB2 H 2.520 0.002 . 970 79 79 ASP HB3 H 2.616 0.006 . 971 79 79 ASP C C 175.811 0.001 . 972 79 79 ASP CA C 54.408 0.064 . 973 79 79 ASP CB C 41.040 0.058 . 974 79 79 ASP N N 121.277 0.049 . 975 80 80 LEU H H 8.006 0.007 . 976 80 80 LEU HA H 4.265 0.004 . 977 80 80 LEU HB2 H 1.546 0.003 . 978 80 80 LEU HB3 H 1.546 0.003 . 979 80 80 LEU HG H 1.532 0.001 . 980 80 80 LEU HD1 H 0.839 0.002 . 981 80 80 LEU HD2 H 0.839 0.002 . 982 80 80 LEU C C 176.419 0.001 . 983 80 80 LEU CA C 55.097 0.030 . 984 80 80 LEU CB C 42.305 0.030 . 985 80 80 LEU CG C 26.894 0.084 . 986 80 80 LEU CD1 C 23.307 0.000 . 987 80 80 LEU CD2 C 24.968 0.085 . 988 80 80 LEU N N 122.298 0.056 . 989 81 81 MET H H 7.793 0.003 . 990 81 81 MET HA H 4.162 0.003 . 991 81 81 MET HB2 H 2.002 0.004 . 992 81 81 MET HB3 H 1.877 0.001 . 993 81 81 MET HG2 H 2.402 0.000 . 994 81 81 MET HG3 H 2.451 0.000 . 995 81 81 MET HE H 2.033 0.000 . 996 81 81 MET C C 177.531 0.000 . 997 81 81 MET CA C 57.064 0.071 . 998 81 81 MET CB C 33.783 0.060 . 999 81 81 MET CG C 32.295 0.000 . 1000 81 81 MET CE C 16.602 0.000 . 1001 81 81 MET N N 125.766 0.042 . stop_ save_