data_26705 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shifts of the oligomerization inhibited mutant of the CASKIN2 SAM domain tandem ; _BMRB_accession_number 26705 _BMRB_flat_file_name bmr26705.str _Entry_type original _Submission_date 2015-11-09 _Accession_date 2015-11-09 _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 Donaldson Logan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 114 "13C chemical shifts" 360 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-12-09 update BMRB 'update entry citation' 2016-06-29 original author 'original release' stop_ _Original_release_date 2016-06-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A new mode of SAM domain mediated oligomerization observed in the CASKIN2 neuronal scaffolding protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27549312 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Smirnova Ekaterina . . 2 Kwan Jamie J. . 3 Siu Ryan . . 4 Gao Xin . . 5 Zoid Georg . . 6 Demeler Borries . . 7 Saridakis Vivian . . 8 Donaldson Logan W. . stop_ _Journal_abbreviation 'Cell Commun. Signal' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17 _Page_last 17 _Year 2016 _Details . loop_ _Keyword CASKIN2 'SAM domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SAMSAM monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SAMSAM monomer' $CASKIN2 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_CASKIN2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CASKIN2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 171 _Mol_residue_sequence ; gsshhhhhhssglvprgsME QLLEGKDAQAIHNWLSEFQL EGYTAHFLQAGYDVPTISRM TPEDLTAIGVTKPDHREKIA SEIAQLSIAEWLPSYIPTDL LEWLCALGLPQYHKQLVSSG YDSMGLVADLTWEELQEIGV NKLGHQKKLMLGVKRLAELR RGLLQGEALSE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -26 GLY 2 -25 SER 3 -24 SER 4 -23 HIS 5 -22 HIS 6 -21 HIS 7 -20 HIS 8 -19 HIS 9 -18 HIS 10 -17 SER 11 -16 SER 12 -15 GLY 13 -14 LEU 14 -13 VAL 15 -12 PRO 16 -11 ARG 17 -10 GLY 18 -9 SER 19 -8 MET 20 -7 GLU 21 -6 GLN 22 -5 LEU 23 -4 LEU 24 -3 GLU 25 -2 GLY 26 -1 LYS 27 0 ASP 28 1 ALA 29 2 GLN 30 3 ALA 31 4 ILE 32 5 HIS 33 6 ASN 34 7 TRP 35 8 LEU 36 9 SER 37 10 GLU 38 11 PHE 39 12 GLN 40 13 LEU 41 14 GLU 42 15 GLY 43 16 TYR 44 17 THR 45 18 ALA 46 19 HIS 47 20 PHE 48 21 LEU 49 22 GLN 50 23 ALA 51 24 GLY 52 25 TYR 53 26 ASP 54 27 VAL 55 28 PRO 56 29 THR 57 30 ILE 58 31 SER 59 32 ARG 60 33 MET 61 34 THR 62 35 PRO 63 36 GLU 64 37 ASP 65 38 LEU 66 39 THR 67 40 ALA 68 41 ILE 69 42 GLY 70 43 VAL 71 44 THR 72 45 LYS 73 46 PRO 74 47 ASP 75 48 HIS 76 49 ARG 77 50 GLU 78 51 LYS 79 52 ILE 80 53 ALA 81 54 SER 82 55 GLU 83 56 ILE 84 57 ALA 85 58 GLN 86 59 LEU 87 60 SER 88 61 ILE 89 62 ALA 90 63 GLU 91 64 TRP 92 65 LEU 93 66 PRO 94 67 SER 95 68 TYR 96 69 ILE 97 70 PRO 98 71 THR 99 72 ASP 100 73 LEU 101 74 LEU 102 75 GLU 103 76 TRP 104 77 LEU 105 78 CYS 106 79 ALA 107 80 LEU 108 81 GLY 109 82 LEU 110 83 PRO 111 84 GLN 112 85 TYR 113 86 HIS 114 87 LYS 115 88 GLN 116 89 LEU 117 90 VAL 118 91 SER 119 92 SER 120 93 GLY 121 94 TYR 122 95 ASP 123 96 SER 124 97 MET 125 98 GLY 126 99 LEU 127 100 VAL 128 101 ALA 129 102 ASP 130 103 LEU 131 104 THR 132 105 TRP 133 106 GLU 134 107 GLU 135 108 LEU 136 109 GLN 137 110 GLU 138 111 ILE 139 112 GLY 140 113 VAL 141 114 ASN 142 115 LYS 143 116 LEU 144 117 GLY 145 118 HIS 146 119 GLN 147 120 LYS 148 121 LYS 149 122 LEU 150 123 MET 151 124 LEU 152 125 GLY 153 126 VAL 154 127 LYS 155 128 ARG 156 129 LEU 157 130 ALA 158 131 GLU 159 132 LEU 160 133 ARG 161 134 ARG 162 135 GLY 163 136 LEU 164 137 LEU 165 138 GLN 166 139 GLY 167 140 GLU 168 141 ALA 169 142 LEU 170 143 SER 171 144 GLU 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 $CASKIN2 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 $CASKIN2 'recombinant technology' . Escherichia coli BL21 pET28 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 $CASKIN2 0.8 mM '[U-99% 13C; U-99% 15N]' 'potassium chloride' 20 mM 'natural abundance' 'sodium azide' 0.05 '% w/v' 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Analysis _Saveframe_category software _Name Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'CCPN NMR suite' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details KAUST 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_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 0.15 . M pH 7.8 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HNCO' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SAMSAM monomer' _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 28 ALA H H 7.894 0.003 1 2 1 28 ALA C C 179.164 0.000 1 3 1 28 ALA CA C 56.012 0.022 1 4 1 28 ALA N N 121.564 0.049 1 5 2 29 GLN H H 8.060 0.005 1 6 2 29 GLN C C 177.653 0.002 1 7 2 29 GLN CA C 58.917 0.000 1 8 2 29 GLN CB C 28.480 0.000 1 9 2 29 GLN N N 115.600 0.012 1 10 3 30 ALA H H 7.845 0.007 1 11 3 30 ALA C C 181.042 0.000 1 12 3 30 ALA CA C 55.276 0.019 1 13 3 30 ALA N N 121.344 0.055 1 14 4 31 ILE H H 8.233 0.010 1 15 4 31 ILE C C 176.708 0.000 1 16 4 31 ILE CA C 66.234 0.043 1 17 4 31 ILE CB C 41.980 0.000 1 18 4 31 ILE N N 119.425 0.075 1 19 5 32 HIS H H 8.256 0.004 1 20 5 32 HIS C C 178.862 0.000 1 21 5 32 HIS CA C 60.934 0.052 1 22 5 32 HIS N N 119.769 0.030 1 23 6 33 ASN H H 8.909 0.007 1 24 6 33 ASN C C 177.299 0.000 1 25 6 33 ASN CA C 56.077 0.000 1 26 6 33 ASN CB C 38.153 0.000 1 27 6 33 ASN N N 118.165 0.034 1 28 7 34 TRP H H 7.637 0.005 1 29 7 34 TRP C C 176.270 0.000 1 30 7 34 TRP CA C 60.141 0.087 1 31 7 34 TRP CB C 27.311 0.000 1 32 7 34 TRP N N 121.899 0.015 1 33 8 35 LEU H H 7.955 0.003 1 34 8 35 LEU C C 180.221 0.000 1 35 8 35 LEU CA C 56.356 0.022 1 36 8 35 LEU N N 115.292 0.027 1 37 9 36 SER H H 8.083 0.004 1 38 9 36 SER C C 177.410 0.000 1 39 9 36 SER CA C 61.069 0.000 1 40 9 36 SER N N 113.008 0.036 1 41 10 37 GLU H H 7.139 0.003 1 42 10 37 GLU C C 176.728 0.000 1 43 10 37 GLU CA C 58.787 0.065 1 44 10 37 GLU CB C 29.357 0.000 1 45 10 37 GLU N N 122.203 0.046 1 46 11 38 PHE H H 6.459 0.006 1 47 11 38 PHE C C 173.161 0.000 1 48 11 38 PHE CA C 54.410 0.086 1 49 11 38 PHE CB C 36.353 0.038 1 50 11 38 PHE N N 112.028 0.043 1 51 12 39 GLN H H 7.104 0.010 1 52 12 39 GLN C C 175.994 0.000 1 53 12 39 GLN CA C 58.144 0.054 1 54 12 39 GLN CB C 25.453 0.046 1 55 12 39 GLN N N 110.395 0.086 1 56 13 40 LEU H H 7.056 0.006 1 57 13 40 LEU C C 176.345 0.000 1 58 13 40 LEU CA C 53.495 0.045 1 59 13 40 LEU CB C 41.267 0.061 1 60 13 40 LEU N N 118.152 0.017 1 61 14 41 GLU H H 9.819 0.005 1 62 14 41 GLU C C 178.100 0.000 1 63 14 41 GLU CA C 59.185 0.010 1 64 14 41 GLU CB C 26.047 0.000 1 65 14 41 GLU N N 120.492 0.009 1 66 15 42 GLY C C 175.506 0.000 1 67 15 42 GLY CA C 46.573 0.000 1 68 16 43 TYR H H 7.805 0.004 1 69 16 43 TYR C C 175.776 0.000 1 70 16 43 TYR CA C 59.746 0.000 1 71 16 43 TYR CB C 37.892 0.000 1 72 16 43 TYR N N 116.568 0.005 1 73 17 44 THR CA C 57.838 0.000 1 74 17 44 THR CB C 68.688 0.000 1 75 18 45 ALA H H 8.645 0.009 1 76 18 45 ALA CA C 55.827 0.078 1 77 18 45 ALA CB C 18.266 0.000 1 78 18 45 ALA N N 120.347 0.039 1 79 19 46 HIS C C 179.510 0.000 1 80 19 46 HIS CA C 60.611 0.028 1 81 20 47 PHE H H 7.605 0.005 1 82 20 47 PHE C C 178.342 0.000 1 83 20 47 PHE CA C 62.457 0.044 1 84 20 47 PHE CB C 40.107 0.066 1 85 20 47 PHE N N 115.371 0.023 1 86 21 48 LEU H H 8.345 0.008 1 87 21 48 LEU C C 182.092 0.000 1 88 21 48 LEU CA C 57.970 0.000 1 89 21 48 LEU CB C 42.326 0.027 1 90 21 48 LEU N N 119.247 0.076 1 91 22 49 GLN H H 9.216 0.008 1 92 22 49 GLN C C 176.601 0.000 1 93 22 49 GLN CA C 58.634 0.025 1 94 22 49 GLN CB C 27.642 0.013 1 95 22 49 GLN N N 120.538 0.029 1 96 23 50 ALA H H 6.850 0.009 1 97 23 50 ALA C C 176.600 0.000 1 98 23 50 ALA CA C 51.439 0.076 1 99 23 50 ALA CB C 20.707 0.094 1 100 23 50 ALA N N 116.666 0.035 1 101 24 51 GLY H H 7.986 0.004 1 102 24 51 GLY C C 173.793 0.000 1 103 24 51 GLY CA C 45.793 0.039 1 104 24 51 GLY N N 107.282 0.022 1 105 25 52 TYR H H 7.933 0.002 1 106 25 52 TYR C C 173.972 0.000 1 107 25 52 TYR CA C 61.938 0.034 1 108 25 52 TYR CB C 40.190 0.017 1 109 25 52 TYR N N 116.631 0.041 1 110 26 53 ASP H H 7.307 0.006 1 111 26 53 ASP C C 174.705 0.000 1 112 26 53 ASP CA C 50.924 0.061 1 113 26 53 ASP CB C 42.326 0.027 1 114 26 53 ASP N N 117.497 0.030 1 115 27 54 VAL H H 9.054 0.013 1 116 27 54 VAL C C 174.436 0.000 1 117 27 54 VAL CA C 69.388 0.031 1 118 27 54 VAL CB C 28.728 0.000 1 119 27 54 VAL N N 119.300 0.002 1 120 28 55 PRO C C 178.817 0.000 1 121 28 55 PRO CA C 66.322 0.033 1 122 28 55 PRO CB C 28.887 0.000 1 123 29 56 THR H H 7.510 0.006 1 124 29 56 THR C C 177.708 0.000 1 125 29 56 THR CA C 67.916 0.036 1 126 29 56 THR N N 114.107 0.000 1 127 30 57 ILE H H 8.710 0.002 1 128 30 57 ILE C C 178.168 0.000 1 129 30 57 ILE CA C 65.396 0.061 1 130 30 57 ILE CB C 37.564 0.000 1 131 30 57 ILE N N 125.055 0.010 1 132 31 58 SER H H 7.453 0.005 1 133 31 58 SER C C 174.252 0.000 1 134 31 58 SER CA C 61.567 0.032 1 135 31 58 SER CB C 63.338 0.009 1 136 31 58 SER N N 110.354 0.028 1 137 32 59 ARG H H 7.432 0.004 1 138 32 59 ARG C C 176.397 0.000 1 139 32 59 ARG CA C 53.509 0.064 1 140 32 59 ARG CB C 30.710 0.083 1 141 32 59 ARG N N 120.264 0.099 1 142 33 60 MET H H 8.036 0.003 1 143 33 60 MET C C 176.219 0.000 1 144 33 60 MET CA C 57.232 0.057 1 145 33 60 MET CB C 36.172 0.094 1 146 33 60 MET N N 121.529 0.014 1 147 34 61 THR H H 9.154 0.007 1 148 34 61 THR C C 175.027 0.000 1 149 34 61 THR CA C 59.508 0.059 1 150 34 61 THR CB C 69.268 0.000 1 151 34 61 THR N N 113.218 0.007 1 152 36 63 GLU C C 179.494 0.000 1 153 36 63 GLU CA C 60.415 0.061 1 154 36 63 GLU CB C 28.799 0.000 1 155 37 64 ASP H H 7.731 0.003 1 156 37 64 ASP C C 178.871 0.000 1 157 37 64 ASP CA C 57.264 0.082 1 158 37 64 ASP CB C 40.876 0.065 1 159 37 64 ASP N N 121.511 0.010 1 160 38 65 LEU H H 7.483 0.004 1 161 38 65 LEU C C 178.394 0.000 1 162 38 65 LEU CA C 57.261 0.029 1 163 38 65 LEU CB C 41.755 0.000 1 164 38 65 LEU N N 119.974 0.090 1 165 39 66 THR H H 8.099 0.014 1 166 39 66 THR C C 178.055 0.000 1 167 39 66 THR CA C 66.666 0.063 1 168 39 66 THR CB C 68.556 0.000 1 169 39 66 THR N N 118.811 0.037 1 170 40 67 ALA H H 7.590 0.004 1 171 40 67 ALA C C 179.048 0.000 1 172 40 67 ALA CA C 54.985 0.049 1 173 40 67 ALA CB C 18.763 0.026 1 174 40 67 ALA N N 122.857 0.036 1 175 41 68 ILE H H 6.909 0.005 1 176 41 68 ILE C C 175.886 0.000 1 177 41 68 ILE CA C 61.609 0.048 1 178 41 68 ILE CB C 38.086 0.000 1 179 41 68 ILE N N 117.331 0.030 1 180 42 69 GLY H H 7.765 0.024 1 181 42 69 GLY C C 177.888 0.000 1 182 42 69 GLY CA C 45.739 0.000 1 183 42 69 GLY N N 106.790 0.359 1 184 43 70 VAL H H 7.800 0.003 1 185 43 70 VAL C C 173.953 0.000 1 186 43 70 VAL CA C 61.550 0.074 1 187 43 70 VAL CB C 28.151 0.066 1 188 43 70 VAL N N 123.176 0.024 1 189 44 71 THR H H 7.757 0.002 1 190 44 71 THR C C 175.989 0.000 1 191 44 71 THR CA C 61.545 0.027 1 192 44 71 THR CB C 69.363 0.000 1 193 44 71 THR N N 113.784 0.000 1 194 45 72 LYS H H 8.377 0.000 1 195 45 72 LYS C C 176.458 0.000 1 196 45 72 LYS CA C 54.841 0.000 1 197 45 72 LYS CB C 32.084 0.000 1 198 45 72 LYS N N 128.209 0.062 1 199 47 74 ASP H H 8.690 0.000 1 200 47 74 ASP C C 179.443 0.000 1 201 47 74 ASP CA C 58.882 0.000 1 202 47 74 ASP CB C 38.478 0.000 1 203 48 75 HIS H H 7.078 0.003 1 204 48 75 HIS C C 176.463 0.000 1 205 48 75 HIS CA C 58.977 0.000 1 206 48 75 HIS CB C 31.175 0.000 1 207 48 75 HIS N N 120.708 0.000 1 208 49 76 ARG H H 8.240 0.013 1 209 49 76 ARG C C 177.301 0.000 1 210 49 76 ARG CA C 60.734 0.000 1 211 49 76 ARG CB C 30.038 0.051 1 212 49 76 ARG N N 119.881 0.075 1 213 50 77 GLU H H 8.183 0.004 1 214 50 77 GLU C C 179.027 0.000 1 215 50 77 GLU CA C 59.183 0.011 1 216 50 77 GLU CB C 29.389 0.000 1 217 50 77 GLU N N 116.927 0.020 1 218 51 78 LYS H H 7.554 0.003 1 219 51 78 LYS C C 178.353 0.000 1 220 51 78 LYS CA C 58.123 0.048 1 221 51 78 LYS CB C 31.536 0.000 1 222 51 78 LYS N N 120.475 0.008 1 223 52 79 ILE H H 8.287 0.007 1 224 52 79 ILE C C 177.530 0.000 1 225 52 79 ILE CA C 66.879 0.000 1 226 52 79 ILE CB C 37.482 0.000 1 227 52 79 ILE N N 118.087 0.036 1 228 53 80 ALA H H 8.503 0.003 1 229 53 80 ALA C C 180.595 0.000 1 230 53 80 ALA CA C 55.876 0.062 1 231 53 80 ALA CB C 17.663 0.000 1 232 53 80 ALA N N 121.019 0.027 1 233 54 81 SER H H 8.031 0.006 1 234 54 81 SER C C 176.853 0.000 1 235 54 81 SER CA C 61.633 0.000 1 236 54 81 SER CB C 62.833 0.000 1 237 54 81 SER N N 114.806 0.054 1 238 55 82 GLU H H 7.750 0.011 1 239 55 82 GLU C C 181.399 0.000 1 240 55 82 GLU CA C 58.540 0.062 1 241 55 82 GLU CB C 28.890 0.091 1 242 55 82 GLU N N 122.292 0.002 1 243 56 83 ILE H H 9.148 0.017 1 244 56 83 ILE C C 178.465 0.000 1 245 56 83 ILE CA C 66.406 0.075 1 246 56 83 ILE CB C 38.153 0.000 1 247 56 83 ILE N N 126.374 0.042 1 248 57 84 ALA H H 7.322 0.003 1 249 57 84 ALA C C 177.990 0.000 1 250 57 84 ALA CA C 54.073 0.059 1 251 57 84 ALA CB C 18.164 0.005 1 252 57 84 ALA N N 119.826 0.017 1 253 58 85 GLN H H 7.212 0.007 1 254 58 85 GLN C C 176.252 0.000 1 255 58 85 GLN CA C 55.009 0.061 1 256 58 85 GLN CB C 29.910 0.057 1 257 58 85 GLN N N 113.506 0.034 1 258 59 86 LEU H H 7.356 0.004 1 259 59 86 LEU C C 176.654 0.000 1 260 59 86 LEU CA C 55.922 0.016 1 261 59 86 LEU CB C 42.849 0.000 1 262 59 86 LEU N N 121.815 0.024 1 263 60 87 SER C C 173.483 0.000 1 264 60 87 SER CA C 56.863 0.000 1 265 60 87 SER CB C 62.915 0.000 1 266 61 88 ILE H H 8.243 0.002 1 267 61 88 ILE C C 175.567 0.000 1 268 61 88 ILE CA C 58.663 0.041 1 269 61 88 ILE CB C 39.298 0.000 1 270 61 88 ILE N N 124.291 0.026 1 271 62 89 ALA H H 8.339 0.003 1 272 62 89 ALA C C 177.232 0.000 1 273 62 89 ALA CA C 52.346 0.000 1 274 62 89 ALA CB C 19.232 0.000 1 275 62 89 ALA N N 129.464 0.000 1 276 63 90 GLU H H 8.289 0.003 1 277 63 90 GLU C C 175.805 0.000 1 278 63 90 GLU CA C 58.345 0.000 1 279 63 90 GLU CB C 30.000 0.000 1 280 63 90 GLU N N 119.949 0.029 1 281 67 94 SER C C 171.486 0.000 1 282 67 94 SER CA C 57.819 0.000 1 283 67 94 SER CB C 63.241 0.000 1 284 68 95 TYR H H 6.900 0.003 1 285 68 95 TYR C C 172.525 0.000 1 286 68 95 TYR CA C 54.114 0.091 1 287 68 95 TYR CB C 40.426 0.040 1 288 68 95 TYR N N 117.329 0.006 1 289 69 96 ILE H H 8.731 0.016 1 290 69 96 ILE C C 173.869 0.000 1 291 69 96 ILE CA C 58.960 0.000 1 292 69 96 ILE CB C 38.115 0.000 1 293 69 96 ILE N N 121.614 0.014 1 294 75 102 GLU C C 179.575 0.000 1 295 75 102 GLU CA C 59.918 0.018 1 296 75 102 GLU CB C 29.966 0.000 1 297 76 103 TRP H H 7.906 0.006 1 298 76 103 TRP C C 176.682 0.000 1 299 76 103 TRP CA C 62.205 0.089 1 300 76 103 TRP CB C 28.398 0.000 1 301 76 103 TRP N N 120.550 0.013 1 302 77 104 LEU H H 8.648 0.004 1 303 77 104 LEU C C 180.955 0.000 1 304 77 104 LEU CA C 57.933 0.062 1 305 77 104 LEU CB C 41.759 0.039 1 306 77 104 LEU N N 116.631 0.006 1 307 78 105 CYS H H 8.946 0.005 1 308 78 105 CYS C C 178.029 0.000 1 309 78 105 CYS CA C 64.807 0.021 1 310 78 105 CYS CB C 26.334 0.000 1 311 78 105 CYS N N 117.626 0.037 1 312 79 106 ALA H H 7.955 0.003 1 313 79 106 ALA C C 179.531 0.000 1 314 79 106 ALA CA C 54.860 0.000 1 315 79 106 ALA CB C 17.061 0.059 1 316 79 106 ALA N N 124.984 0.009 1 317 80 107 LEU H H 7.336 0.003 1 318 80 107 LEU C C 175.533 0.000 1 319 80 107 LEU CA C 55.096 0.063 1 320 80 107 LEU CB C 43.056 0.041 1 321 80 107 LEU N N 116.259 0.016 1 322 81 108 GLY H H 7.545 0.005 1 323 81 108 GLY C C 174.359 0.000 1 324 81 108 GLY CA C 45.260 0.016 1 325 81 108 GLY N N 106.015 0.025 1 326 83 110 PRO C C 178.128 0.000 1 327 83 110 PRO CA C 65.699 0.000 1 328 83 110 PRO CB C 31.141 0.000 1 329 84 111 GLN H H 9.833 0.004 1 330 84 111 GLN C C 176.566 0.000 1 331 84 111 GLN CA C 57.842 0.000 1 332 84 111 GLN CB C 26.870 0.039 1 333 84 111 GLN N N 121.005 0.000 1 334 85 112 TYR H H 6.891 0.008 1 335 85 112 TYR C C 174.502 0.000 1 336 85 112 TYR CA C 58.858 0.000 1 337 85 112 TYR CB C 38.081 0.034 1 338 85 112 TYR N N 118.267 0.017 1 339 86 113 HIS H H 7.763 0.011 1 340 86 113 HIS C C 175.779 0.000 1 341 86 113 HIS CA C 61.968 0.000 1 342 86 113 HIS CB C 32.307 0.000 1 343 86 113 HIS N N 121.353 0.085 1 344 87 114 LYS H H 8.547 0.014 1 345 87 114 LYS C C 179.446 0.000 1 346 87 114 LYS CA C 59.667 0.048 1 347 87 114 LYS CB C 31.653 0.000 1 348 87 114 LYS N N 116.649 0.031 1 349 88 115 GLN H H 8.466 0.014 1 350 88 115 GLN C C 178.700 0.000 1 351 88 115 GLN CA C 59.639 0.012 1 352 88 115 GLN CB C 28.605 0.041 1 353 88 115 GLN N N 120.266 0.028 1 354 89 116 LEU H H 8.008 0.003 1 355 89 116 LEU C C 178.646 0.012 1 356 89 116 LEU CA C 59.674 0.055 1 357 89 116 LEU CB C 40.705 0.000 1 358 89 116 LEU N N 121.049 0.087 1 359 90 117 VAL H H 8.241 0.003 1 360 90 117 VAL C C 180.553 0.000 1 361 90 117 VAL CA C 67.439 0.030 1 362 90 117 VAL CB C 31.751 0.000 1 363 90 117 VAL N N 119.013 0.127 1 364 91 118 SER H H 8.550 0.012 1 365 91 118 SER C C 175.495 0.000 1 366 91 118 SER CA C 61.520 0.027 1 367 91 118 SER CB C 63.241 0.000 1 368 91 118 SER N N 115.907 0.037 1 369 92 119 SER H H 7.350 0.003 1 370 92 119 SER C C 173.181 0.000 1 371 92 119 SER CA C 59.241 0.073 1 372 92 119 SER CB C 64.058 0.074 1 373 92 119 SER N N 114.881 0.042 1 374 93 120 GLY H H 7.605 0.003 1 375 93 120 GLY C C 173.951 0.000 1 376 93 120 GLY CA C 44.783 0.035 1 377 93 120 GLY N N 106.374 0.029 1 378 94 121 TYR H H 7.993 0.003 1 379 94 121 TYR C C 172.851 0.000 1 380 94 121 TYR CA C 57.069 0.014 1 381 94 121 TYR CB C 37.151 0.000 1 382 94 121 TYR N N 121.372 0.128 1 383 95 122 ASP H H 7.455 0.002 1 384 95 122 ASP C C 175.853 0.000 1 385 95 122 ASP CA C 53.085 0.003 1 386 95 122 ASP CB C 41.515 0.013 1 387 95 122 ASP N N 113.838 0.046 1 388 96 123 SER H H 7.475 0.005 1 389 96 123 SER C C 174.710 0.000 1 390 96 123 SER CA C 56.098 0.000 1 391 96 123 SER CB C 66.088 0.000 1 392 96 123 SER N N 111.905 0.039 1 393 98 125 GLY C C 175.357 0.000 1 394 98 125 GLY CA C 46.629 0.019 1 395 99 126 LEU H H 7.131 0.003 1 396 99 126 LEU C C 179.975 0.000 1 397 99 126 LEU CA C 56.430 0.084 1 398 99 126 LEU CB C 42.932 0.083 1 399 99 126 LEU N N 118.672 0.009 1 400 100 127 VAL H H 7.437 0.008 1 401 100 127 VAL C C 175.887 0.000 1 402 100 127 VAL CA C 65.274 0.035 1 403 100 127 VAL CB C 31.784 0.000 1 404 100 127 VAL N N 117.879 0.042 1 405 101 128 ALA H H 7.070 0.004 1 406 101 128 ALA C C 176.467 0.000 1 407 101 128 ALA CA C 54.143 0.000 1 408 101 128 ALA CB C 18.324 0.000 1 409 101 128 ALA N N 117.460 0.025 1 410 102 129 ASP H H 7.033 0.005 1 411 102 129 ASP C C 176.331 0.000 1 412 102 129 ASP CA C 53.915 0.000 1 413 102 129 ASP CB C 41.941 0.000 1 414 102 129 ASP N N 114.414 0.062 1 415 103 130 LEU H H 7.353 0.004 1 416 103 130 LEU C C 175.625 0.000 1 417 103 130 LEU CA C 56.872 0.000 1 418 103 130 LEU CB C 43.839 0.000 1 419 103 130 LEU N N 123.152 0.022 1 420 104 131 THR H H 7.167 0.003 1 421 104 131 THR C C 175.103 0.000 1 422 104 131 THR CA C 59.215 0.045 1 423 104 131 THR CB C 73.020 0.000 1 424 104 131 THR N N 109.211 0.009 1 425 105 132 TRP H H 8.560 0.023 1 426 105 132 TRP C C 178.466 0.000 1 427 105 132 TRP CA C 61.063 0.028 1 428 105 132 TRP CB C 29.389 0.000 1 429 105 132 TRP N N 121.381 0.041 1 430 106 133 GLU H H 8.990 0.011 1 431 106 133 GLU C C 179.284 0.000 1 432 106 133 GLU CA C 60.648 0.000 1 433 106 133 GLU CB C 28.811 0.000 1 434 106 133 GLU N N 117.863 0.095 1 435 107 134 GLU H H 7.480 0.003 1 436 107 134 GLU C C 178.570 0.000 1 437 107 134 GLU CA C 58.621 0.041 1 438 107 134 GLU CB C 30.958 0.000 1 439 107 134 GLU N N 118.910 0.026 1 440 108 135 LEU H H 7.704 0.004 1 441 108 135 LEU C C 178.273 0.000 1 442 108 135 LEU CA C 58.035 0.014 1 443 108 135 LEU CB C 41.074 0.041 1 444 108 135 LEU N N 117.623 0.037 1 445 109 136 GLN H H 7.686 0.010 1 446 109 136 GLN C C 178.825 0.000 1 447 109 136 GLN CA C 58.713 0.000 1 448 109 136 GLN CB C 28.481 0.000 1 449 109 136 GLN N N 117.002 0.073 1 450 110 137 GLU H H 7.629 0.009 1 451 110 137 GLU C C 178.535 0.000 1 452 110 137 GLU CA C 58.562 0.098 1 453 110 137 GLU CB C 29.554 0.083 1 454 110 137 GLU N N 119.660 0.035 1 455 111 138 ILE H H 7.677 0.007 1 456 111 138 ILE C C 175.948 0.000 1 457 111 138 ILE CA C 63.128 0.036 1 458 111 138 ILE CB C 38.679 0.041 1 459 111 138 ILE N N 115.030 0.041 1 460 112 139 GLY H H 7.413 0.004 1 461 112 139 GLY CA C 45.439 0.061 1 462 112 139 GLY N N 105.214 0.030 1 463 116 143 LEU C C 179.259 0.000 1 464 116 143 LEU CA C 58.758 0.050 1 465 116 143 LEU CB C 42.881 0.000 1 466 117 144 GLY H H 9.228 0.008 1 467 117 144 GLY C C 175.984 0.000 1 468 117 144 GLY CA C 44.927 0.013 1 469 117 144 GLY N N 106.786 0.051 1 470 118 145 HIS H H 6.511 0.004 1 471 118 145 HIS C C 176.950 0.000 1 472 118 145 HIS CA C 56.898 0.008 1 473 118 145 HIS CB C 31.123 0.000 1 474 118 145 HIS N N 119.965 0.036 1 475 119 146 GLN H H 8.046 0.004 1 476 119 146 GLN C C 177.419 0.002 1 477 119 146 GLN CA C 59.837 0.032 1 478 119 146 GLN CB C 28.764 0.035 1 479 119 146 GLN N N 118.335 0.040 1 480 120 147 LYS H H 8.014 0.003 1 481 120 147 LYS C C 178.204 0.000 1 482 120 147 LYS CA C 58.756 0.052 1 483 120 147 LYS CB C 31.454 0.000 1 484 120 147 LYS N N 116.703 0.040 1 485 121 148 LYS H H 7.844 0.005 1 486 121 148 LYS C C 179.041 0.000 1 487 121 148 LYS CA C 61.598 0.003 1 488 121 148 LYS CB C 32.857 0.083 1 489 121 148 LYS N N 119.413 0.031 1 490 122 149 LEU H H 8.097 0.004 1 491 122 149 LEU C C 179.035 0.000 1 492 122 149 LEU CA C 58.586 0.000 1 493 122 149 LEU CB C 41.997 0.000 1 494 122 149 LEU N N 116.741 0.025 1 495 123 150 MET H H 8.132 0.004 1 496 123 150 MET C C 180.574 0.000 1 497 123 150 MET CA C 56.343 0.015 1 498 123 150 MET CB C 30.132 0.083 1 499 123 150 MET N N 116.035 0.040 1 500 124 151 LEU H H 8.559 0.004 1 501 124 151 LEU C C 180.570 0.000 1 502 124 151 LEU CA C 58.271 0.048 1 503 124 151 LEU CB C 41.636 0.025 1 504 124 151 LEU N N 122.775 0.024 1 505 125 152 GLY H H 8.329 0.002 1 506 125 152 GLY C C 176.520 0.026 1 507 125 152 GLY CA C 47.983 0.040 1 508 125 152 GLY N N 108.324 0.032 1 509 126 153 VAL H H 9.317 0.010 1 510 126 153 VAL C C 177.877 0.000 1 511 126 153 VAL CA C 67.822 0.036 1 512 126 153 VAL CB C 32.376 0.069 1 513 126 153 VAL N N 127.606 0.039 1 514 127 154 LYS H H 8.378 0.006 1 515 127 154 LYS C C 179.287 0.003 1 516 127 154 LYS CA C 59.287 0.091 1 517 127 154 LYS CB C 31.949 0.000 1 518 127 154 LYS N N 119.793 0.052 1 519 128 155 ARG H H 7.694 0.005 1 520 128 155 ARG C C 177.684 0.000 1 521 128 155 ARG CA C 57.548 0.000 1 522 128 155 ARG CB C 28.894 0.000 1 523 128 155 ARG N N 119.432 0.074 1 524 129 156 LEU H H 7.924 0.020 1 525 129 156 LEU C C 178.760 0.000 1 526 129 156 LEU CA C 58.138 0.000 1 527 129 156 LEU CB C 41.776 0.000 1 528 129 156 LEU N N 119.278 0.086 1 529 130 157 ALA H H 8.044 0.003 1 530 130 157 ALA C C 180.795 0.000 1 531 130 157 ALA CA C 58.138 0.000 1 532 130 157 ALA CB C 17.663 0.000 1 533 130 157 ALA N N 120.075 0.031 1 534 131 158 GLU H H 7.936 0.004 1 535 131 158 GLU C C 179.767 0.000 1 536 131 158 GLU CA C 59.201 0.000 1 537 131 158 GLU CB C 29.943 0.059 1 538 131 158 GLU N N 119.203 0.061 1 539 132 159 LEU H H 8.208 0.005 1 540 132 159 LEU C C 180.000 0.000 1 541 132 159 LEU CA C 57.383 0.000 1 542 132 159 LEU CB C 43.256 0.000 1 543 132 159 LEU N N 120.336 0.039 1 544 133 160 ARG H H 8.239 0.016 1 545 133 160 ARG C C 177.897 0.000 1 546 133 160 ARG CA C 58.878 0.000 1 547 133 160 ARG CB C 30.075 0.000 1 548 133 160 ARG N N 119.736 0.019 1 549 134 161 ARG H H 7.639 0.003 1 550 134 161 ARG C C 177.904 0.000 1 551 134 161 ARG CA C 57.990 0.000 1 552 134 161 ARG CB C 30.075 0.000 1 553 134 161 ARG N N 118.412 0.010 1 554 135 162 GLY C C 174.755 0.000 1 555 135 162 GLY CA C 45.913 0.000 1 556 136 163 LEU H H 7.668 0.004 1 557 136 163 LEU C C 177.877 0.000 1 558 136 163 LEU CA C 55.814 0.000 1 559 136 163 LEU CB C 42.354 0.000 1 560 136 163 LEU N N 120.921 0.022 1 561 137 164 LEU H H 7.877 0.003 1 562 137 164 LEU C C 177.521 0.000 1 563 137 164 LEU CA C 55.146 0.000 1 564 137 164 LEU CB C 42.193 0.000 1 565 137 164 LEU N N 120.739 0.066 1 566 138 165 GLN H H 8.082 0.006 1 567 138 165 GLN C C 176.416 0.000 1 568 138 165 GLN CA C 56.124 0.000 1 569 138 165 GLN CB C 29.306 0.000 1 570 138 165 GLN N N 119.790 0.126 1 571 139 166 GLY C C 173.992 0.000 1 572 139 166 GLY CA C 45.169 0.000 1 573 140 167 GLU H H 8.137 0.008 1 574 140 167 GLU C C 176.069 0.000 1 575 140 167 GLU CA C 56.445 0.007 1 576 140 167 GLU CB C 30.606 0.000 1 577 140 167 GLU N N 120.644 0.011 1 578 141 168 ALA H H 8.202 0.004 1 579 141 168 ALA C C 177.349 0.000 1 580 141 168 ALA CA C 52.221 0.000 1 581 141 168 ALA CB C 19.308 0.000 1 582 141 168 ALA N N 124.723 0.000 1 583 142 169 LEU H H 8.124 0.002 1 584 142 169 LEU C C 177.349 0.000 1 585 142 169 LEU CA C 55.146 0.000 1 586 142 169 LEU CB C 42.618 0.000 1 587 142 169 LEU N N 121.666 0.000 1 588 144 171 GLU N N 127.686 0.000 1 stop_ save_