data_27570 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignment of wild-type E.coli diacylglycerol kinase (DGK) by solid-state NMR ; _BMRB_accession_number 27570 _BMRB_flat_file_name bmr27570.str _Entry_type original _Submission_date 2018-08-06 _Accession_date 2018-08-06 _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 Moebius Kristin . . 2 Kazemi Sina . . 3 Guentert Peter . . 4 Jakob Andreas . . 5 Heckel Alexander . . 6 Becker-Baldus Johanna . . 7 Glaubitz Clemens . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 5 "13C chemical shifts" 418 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-22 update BMRB 'update entry citation' 2019-02-26 original author 'original release' stop_ _Original_release_date 2018-08-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Global response of wild-type E.coli diacylglycerol kinase towards nucleotide and lipid substrate binding observed by 3D and 2D MAS NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30850624 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moebius Kristin . . 2 Kazemi Sina . . 3 Guentert Peter . . 4 Jakob Andreas . . 5 Becker-Baldus Johanna . . 6 Glaubitz Clemens . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 9 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3995 _Page_last 3995 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DGK homotrimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DGK, chain 1' $DGK 'DGK, chain 2' $DGK 'DGK, chain 3' $DGK 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_DGK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DGK _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; MGHHHHHHELANNTTGFTRI IKAAGYSWKGLRAAWINEAA FRQEGVAVLLAVVIACWLDV DAITRVLLISSVMLVMIVEI LNSAIEAVVDRIGSEYHELS GRAKDMGSAAVLIAIIVAVI TWCILLWSHFG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -9 MET 2 -8 GLY 3 -7 HIS 4 -6 HIS 5 -5 HIS 6 -4 HIS 7 -3 HIS 8 -2 HIS 9 -1 GLU 10 0 LEU 11 1 ALA 12 2 ASN 13 3 ASN 14 4 THR 15 5 THR 16 6 GLY 17 7 PHE 18 8 THR 19 9 ARG 20 10 ILE 21 11 ILE 22 12 LYS 23 13 ALA 24 14 ALA 25 15 GLY 26 16 TYR 27 17 SER 28 18 TRP 29 19 LYS 30 20 GLY 31 21 LEU 32 22 ARG 33 23 ALA 34 24 ALA 35 25 TRP 36 26 ILE 37 27 ASN 38 28 GLU 39 29 ALA 40 30 ALA 41 31 PHE 42 32 ARG 43 33 GLN 44 34 GLU 45 35 GLY 46 36 VAL 47 37 ALA 48 38 VAL 49 39 LEU 50 40 LEU 51 41 ALA 52 42 VAL 53 43 VAL 54 44 ILE 55 45 ALA 56 46 CYS 57 47 TRP 58 48 LEU 59 49 ASP 60 50 VAL 61 51 ASP 62 52 ALA 63 53 ILE 64 54 THR 65 55 ARG 66 56 VAL 67 57 LEU 68 58 LEU 69 59 ILE 70 60 SER 71 61 SER 72 62 VAL 73 63 MET 74 64 LEU 75 65 VAL 76 66 MET 77 67 ILE 78 68 VAL 79 69 GLU 80 70 ILE 81 71 LEU 82 72 ASN 83 73 SER 84 74 ALA 85 75 ILE 86 76 GLU 87 77 ALA 88 78 VAL 89 79 VAL 90 80 ASP 91 81 ARG 92 82 ILE 93 83 GLY 94 84 SER 95 85 GLU 96 86 TYR 97 87 HIS 98 88 GLU 99 89 LEU 100 90 SER 101 91 GLY 102 92 ARG 103 93 ALA 104 94 LYS 105 95 ASP 106 96 MET 107 97 GLY 108 98 SER 109 99 ALA 110 100 ALA 111 101 VAL 112 102 LEU 113 103 ILE 114 104 ALA 115 105 ILE 116 106 ILE 117 107 VAL 118 108 ALA 119 109 VAL 120 110 ILE 121 111 THR 122 112 TRP 123 113 CYS 124 114 ILE 125 115 LEU 126 116 LEU 127 117 TRP 128 118 SER 129 119 HIS 130 120 PHE 131 121 GLY 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 $DGK 'E. coli' 562 Bacteria . Escherichia coli 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 $DGK 'recombinant technology' . Escherichia coli . pSD005 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type proteoliposome _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DGK . mM '[U-13C; U-15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type proteoliposome _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DGK . mM '[U-13C; U-15N]; [U-12C; U-14N]-Ile,Leu,Val' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_ssFLYA _Saveframe_category software _Name ssFLYA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_NCACX_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_1 save_ save_3D_NCOCX_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_1 save_ save_3D_CONCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CONCA' _Sample_label $sample_1 save_ save_3D_NCACX_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_2 save_ save_3D_NCOCX_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_2 save_ save_3D_CONCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CONCA' _Sample_label $sample_2 save_ save_2D_13C-13C_TOBSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C TOBSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HETCOR_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HETCOR' _Sample_label $sample_1 save_ save_2D_1H-15N_HETCOR_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HETCOR' _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 pH 7.2 . pH temperature 275 . 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 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_ _Experiment_label '3D NCACX' '3D NCOCX' '3D CONCA' '2D 13C-13C TOBSY' '2D 1H-13C HETCOR' '2D 1H-15N HETCOR' 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 'DGK, chain 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 9 19 ARG HD2 H 3.160 0.020 2 2 9 19 ARG HD3 H 3.160 0.020 2 3 9 19 ARG HE H 7.350 0.020 1 4 9 19 ARG CG C 27.240 0.400 1 5 9 19 ARG CD C 43.300 0.400 1 6 9 19 ARG NE N 84.500 0.400 1 7 9 19 ARG NH1 N 71.690 0.400 1 8 9 19 ARG NH2 N 71.690 0.400 1 9 12 22 LYS HE2 H 2.980 0.020 2 10 12 22 LYS HE3 H 2.980 0.020 2 11 12 22 LYS CD C 29.210 0.400 1 12 12 22 LYS CE C 42.050 0.400 1 13 14 24 ALA C C 174.700 0.400 1 14 15 25 GLY C C 177.970 0.400 1 15 15 25 GLY CA C 47.070 0.400 1 16 15 25 GLY N N 113.270 0.400 1 17 16 26 TYR C C 176.610 0.400 1 18 16 26 TYR CA C 59.460 0.400 1 19 16 26 TYR CD1 C 133.850 0.400 3 20 16 26 TYR CE2 C 117.470 0.400 3 21 16 26 TYR N N 119.520 0.400 1 22 19 29 LYS C C 180.050 0.400 1 23 19 29 LYS CA C 59.250 0.400 1 24 19 29 LYS CB C 32.570 0.400 1 25 19 29 LYS CG C 25.750 0.400 1 26 19 29 LYS N N 116.770 0.400 1 27 20 30 GLY C C 174.010 0.400 1 28 20 30 GLY CA C 46.560 0.400 1 29 20 30 GLY N N 109.110 0.400 1 30 21 31 LEU C C 177.730 0.400 1 31 21 31 LEU CA C 57.500 0.400 1 32 21 31 LEU CB C 41.670 0.400 1 33 21 31 LEU CG C 26.020 0.400 1 34 21 31 LEU CD1 C 23.450 0.400 2 35 21 31 LEU N N 121.550 0.400 1 36 22 32 ARG C C 177.030 0.400 1 37 22 32 ARG CA C 59.160 0.400 1 38 22 32 ARG CB C 29.780 0.400 1 39 22 32 ARG CG C 29.820 0.400 1 40 22 32 ARG CD C 44.300 0.400 1 41 22 32 ARG N N 120.400 0.400 1 42 23 33 ALA C C 180.190 0.400 1 43 23 33 ALA CA C 54.410 0.400 1 44 23 33 ALA CB C 18.390 0.400 1 45 23 33 ALA N N 118.360 0.400 1 46 24 34 ALA C C 176.860 0.400 1 47 24 34 ALA CA C 54.810 0.400 1 48 24 34 ALA CB C 15.750 0.400 1 49 24 34 ALA N N 121.800 0.400 1 50 25 35 TRP C C 176.510 0.400 1 51 25 35 TRP CA C 60.750 0.400 1 52 25 35 TRP CB C 29.280 0.400 1 53 25 35 TRP CG C 110.670 0.400 1 54 25 35 TRP CD1 C 126.590 0.400 1 55 25 35 TRP N N 116.310 0.400 1 56 26 36 ILE C C 177.810 0.400 1 57 26 36 ILE CA C 63.940 0.400 1 58 26 36 ILE CB C 38.490 0.400 1 59 26 36 ILE CG1 C 28.840 0.400 1 60 26 36 ILE CG2 C 17.010 0.400 1 61 26 36 ILE CD1 C 13.280 0.400 1 62 26 36 ILE N N 113.330 0.400 1 63 27 37 ASN C C 174.960 0.400 1 64 27 37 ASN CA C 55.360 0.400 1 65 27 37 ASN CB C 41.220 0.400 1 66 27 37 ASN CG C 176.900 0.400 1 67 27 37 ASN N N 111.210 0.400 1 68 28 38 GLU C C 174.690 0.400 1 69 28 38 GLU CA C 53.420 0.400 1 70 28 38 GLU CB C 28.630 0.400 1 71 28 38 GLU CG C 32.910 0.400 1 72 28 38 GLU CD C 180.870 0.400 1 73 28 38 GLU N N 117.460 0.400 1 74 29 39 ALA C C 178.950 0.400 1 75 29 39 ALA CA C 55.330 0.400 1 76 29 39 ALA CB C 18.240 0.400 1 77 29 39 ALA N N 130.720 0.400 1 78 30 40 ALA C C 179.250 0.400 1 79 30 40 ALA CA C 54.830 0.400 1 80 30 40 ALA CB C 18.010 0.400 1 81 30 40 ALA N N 116.250 0.400 1 82 31 41 PHE C C 176.770 0.400 1 83 31 41 PHE CA C 61.360 0.400 1 84 31 41 PHE CB C 39.310 0.400 1 85 31 41 PHE CG C 139.330 0.400 1 86 31 41 PHE CD1 C 131.200 0.400 3 87 31 41 PHE N N 114.630 0.400 1 88 32 42 ARG C C 178.040 0.400 1 89 32 42 ARG CA C 58.930 0.400 1 90 32 42 ARG CB C 31.500 0.400 1 91 32 42 ARG CG C 27.900 0.400 1 92 32 42 ARG CD C 43.940 0.400 1 93 32 42 ARG CZ C 158.750 0.400 1 94 32 42 ARG N N 116.470 0.400 1 95 32 42 ARG NE N 83.320 0.400 1 96 32 42 ARG NH1 N 69.980 0.400 1 97 32 42 ARG NH2 N 69.980 0.400 1 98 33 43 GLN C C 179.520 0.400 1 99 33 43 GLN CA C 59.360 0.400 1 100 33 43 GLN CB C 27.860 0.400 1 101 33 43 GLN CG C 33.840 0.400 1 102 33 43 GLN N N 115.090 0.400 1 103 34 44 GLU C C 177.020 0.400 1 104 34 44 GLU CA C 59.050 0.400 1 105 34 44 GLU CB C 26.950 0.400 1 106 34 44 GLU CG C 34.390 0.400 1 107 34 44 GLU N N 115.680 0.400 1 108 35 45 GLY C C 174.590 0.400 1 109 35 45 GLY CA C 46.990 0.400 1 110 35 45 GLY N N 107.720 0.400 1 111 36 46 VAL C C 176.500 0.400 1 112 36 46 VAL CA C 67.070 0.400 1 113 36 46 VAL CB C 32.150 0.400 1 114 36 46 VAL CG1 C 21.550 0.400 2 115 36 46 VAL CG2 C 21.550 0.400 2 116 36 46 VAL N N 119.170 0.400 1 117 37 47 ALA C C 178.140 0.400 1 118 37 47 ALA CA C 54.920 0.400 1 119 37 47 ALA CB C 19.350 0.400 1 120 37 47 ALA N N 118.850 0.400 1 121 38 48 VAL C C 178.160 0.400 1 122 38 48 VAL CA C 67.300 0.400 1 123 38 48 VAL CB C 31.080 0.400 1 124 38 48 VAL N N 117.040 0.400 1 125 39 49 LEU C C 178.320 0.400 1 126 39 49 LEU N N 117.440 0.400 1 127 40 50 LEU C C 177.740 0.400 1 128 40 50 LEU CA C 58.250 0.400 1 129 40 50 LEU CB C 41.140 0.400 1 130 40 50 LEU CG C 26.940 0.400 1 131 40 50 LEU N N 117.350 0.400 1 132 41 51 ALA C C 179.250 0.400 1 133 41 51 ALA CA C 55.110 0.400 1 134 41 51 ALA CB C 18.010 0.400 1 135 41 51 ALA N N 117.240 0.400 1 136 42 52 VAL C C 177.960 0.400 1 137 42 52 VAL CA C 67.260 0.400 1 138 42 52 VAL CB C 31.020 0.400 1 139 42 52 VAL CG1 C 22.940 0.400 2 140 42 52 VAL CG2 C 22.940 0.400 2 141 42 52 VAL N N 118.130 0.400 1 142 43 53 VAL C C 177.790 0.400 1 143 43 53 VAL CA C 67.720 0.400 1 144 43 53 VAL CB C 30.750 0.400 1 145 43 53 VAL CG1 C 22.260 0.400 2 146 43 53 VAL CG2 C 22.260 0.400 2 147 43 53 VAL N N 119.610 0.400 1 148 44 54 ILE C C 177.770 0.400 1 149 44 54 ILE CA C 65.960 0.400 1 150 44 54 ILE CB C 37.560 0.400 1 151 44 54 ILE CG1 C 29.750 0.400 1 152 44 54 ILE CG2 C 17.010 0.400 1 153 44 54 ILE CD1 C 13.330 0.400 1 154 44 54 ILE N N 118.740 0.400 1 155 45 55 ALA C C 179.150 0.400 1 156 45 55 ALA CA C 54.950 0.400 1 157 45 55 ALA CB C 18.830 0.400 1 158 45 55 ALA N N 120.510 0.400 1 159 46 56 CYS C C 172.570 0.400 1 160 46 56 CYS CA C 63.160 0.400 1 161 46 56 CYS CB C 27.620 0.400 1 162 46 56 CYS N N 113.210 0.400 1 163 47 57 TRP C C 176.970 0.400 1 164 47 57 TRP CA C 58.170 0.400 1 165 47 57 TRP CB C 30.720 0.400 1 166 47 57 TRP N N 121.360 0.400 1 167 48 58 LEU C C 176.560 0.400 1 168 48 58 LEU CA C 54.880 0.400 1 169 48 58 LEU CB C 44.480 0.400 1 170 48 58 LEU CG C 26.370 0.400 1 171 48 58 LEU CD1 C 23.350 0.400 2 172 48 58 LEU N N 116.030 0.400 1 173 49 59 ASP C C 176.030 0.400 1 174 49 59 ASP CA C 52.590 0.400 1 175 49 59 ASP CB C 39.280 0.400 1 176 49 59 ASP N N 123.000 0.400 1 177 50 60 VAL C C 174.870 0.400 1 178 50 60 VAL CA C 58.020 0.400 1 179 50 60 VAL CB C 33.380 0.400 1 180 50 60 VAL CG1 C 20.290 0.400 2 181 50 60 VAL CG2 C 17.350 0.400 2 182 50 60 VAL N N 109.850 0.400 1 183 51 61 ASP C C 174.530 0.400 1 184 51 61 ASP CA C 52.710 0.400 1 185 51 61 ASP CB C 41.670 0.400 1 186 51 61 ASP CG C 180.040 0.400 1 187 51 61 ASP N N 117.780 0.400 1 188 52 62 ALA C C 178.540 0.400 1 189 52 62 ALA CA C 55.390 0.400 1 190 52 62 ALA CB C 19.180 0.400 1 191 52 62 ALA N N 121.130 0.400 1 192 53 63 ILE C C 177.280 0.400 1 193 53 63 ILE CA C 65.310 0.400 1 194 53 63 ILE CB C 37.140 0.400 1 195 53 63 ILE CG1 C 29.670 0.400 1 196 53 63 ILE CG2 C 18.890 0.400 1 197 53 63 ILE CD1 C 13.350 0.400 1 198 53 63 ILE N N 116.010 0.400 1 199 54 64 THR C C 175.450 0.400 1 200 54 64 THR CA C 67.450 0.400 1 201 54 64 THR CG2 C 21.090 0.400 1 202 54 64 THR N N 115.950 0.400 1 203 55 65 ARG C C 177.620 0.400 1 204 55 65 ARG CA C 60.870 0.400 1 205 55 65 ARG CB C 29.370 0.400 1 206 55 65 ARG CG C 27.970 0.400 1 207 55 65 ARG CD C 42.700 0.400 1 208 55 65 ARG N N 119.970 0.400 1 209 56 66 VAL C C 178.360 0.400 1 210 56 66 VAL CA C 67.230 0.400 1 211 56 66 VAL CB C 31.010 0.400 1 212 56 66 VAL CG1 C 24.370 0.400 2 213 56 66 VAL CG2 C 23.390 0.400 2 214 56 66 VAL N N 116.130 0.400 1 215 57 67 LEU C C 179.870 0.400 1 216 57 67 LEU CA C 57.670 0.400 1 217 57 67 LEU CB C 42.600 0.400 1 218 57 67 LEU CD1 C 26.620 0.400 2 219 57 67 LEU N N 122.240 0.400 1 220 58 68 LEU C C 179.050 0.400 1 221 58 68 LEU CA C 57.670 0.400 1 222 58 68 LEU CB C 39.960 0.400 1 223 58 68 LEU CG C 27.020 0.400 1 224 58 68 LEU CD1 C 25.740 0.400 2 225 58 68 LEU CD2 C 24.390 0.400 2 226 58 68 LEU N N 120.340 0.400 1 227 59 69 ILE C C 178.890 0.400 1 228 59 69 ILE CA C 65.290 0.400 1 229 59 69 ILE CB C 38.990 0.400 1 230 59 69 ILE CG1 C 29.000 0.400 1 231 59 69 ILE CG2 C 17.930 0.400 1 232 59 69 ILE CD1 C 16.120 0.400 1 233 59 69 ILE N N 116.140 0.400 1 234 60 70 SER C C 177.130 0.400 1 235 60 70 SER CA C 62.560 0.400 1 236 60 70 SER N N 116.170 0.400 1 237 61 71 SER C C 177.340 0.400 1 238 61 71 SER CA C 61.490 0.400 1 239 61 71 SER CB C 63.010 0.400 1 240 61 71 SER N N 115.070 0.400 1 241 62 72 VAL C C 177.570 0.400 1 242 62 72 VAL CA C 64.240 0.400 1 243 62 72 VAL CB C 30.410 0.400 1 244 62 72 VAL CG1 C 23.310 0.400 2 245 62 72 VAL CG2 C 19.380 0.400 2 246 62 72 VAL N N 114.400 0.400 1 247 63 73 MET C C 179.250 0.400 1 248 63 73 MET CA C 57.150 0.400 1 249 63 73 MET CB C 32.890 0.400 1 250 63 73 MET CG C 30.610 0.400 1 251 63 73 MET N N 119.860 0.400 1 252 64 74 LEU C C 178.180 0.400 1 253 64 74 LEU CA C 57.710 0.400 1 254 64 74 LEU CB C 39.980 0.400 1 255 64 74 LEU CG C 25.130 0.400 1 256 64 74 LEU CD1 C 22.430 0.400 2 257 64 74 LEU N N 120.250 0.400 1 258 65 75 VAL C C 176.570 0.400 1 259 65 75 VAL CA C 66.770 0.400 1 260 65 75 VAL CB C 31.180 0.400 1 261 65 75 VAL CG1 C 21.990 0.400 2 262 65 75 VAL CG2 C 20.260 0.400 2 263 65 75 VAL N N 115.300 0.400 1 264 66 76 MET C C 177.980 0.400 1 265 66 76 MET CA C 56.640 0.400 1 266 66 76 MET CB C 31.470 0.400 1 267 66 76 MET N N 112.890 0.400 1 268 67 77 ILE C C 176.630 0.400 1 269 67 77 ILE CA C 65.770 0.400 1 270 67 77 ILE CB C 38.010 0.400 1 271 67 77 ILE CG1 C 28.930 0.400 1 272 67 77 ILE CG2 C 17.250 0.400 1 273 67 77 ILE CD1 C 14.240 0.400 1 274 67 77 ILE N N 119.090 0.400 1 275 68 78 VAL C C 177.230 0.400 1 276 68 78 VAL CA C 66.700 0.400 1 277 68 78 VAL CB C 31.020 0.400 1 278 68 78 VAL CG1 C 23.230 0.400 2 279 68 78 VAL CG2 C 22.870 0.400 2 280 68 78 VAL N N 116.360 0.400 1 281 69 79 GLU C C 179.110 0.400 1 282 69 79 GLU CA C 58.010 0.400 1 283 69 79 GLU CB C 29.520 0.400 1 284 69 79 GLU CG C 35.330 0.400 1 285 69 79 GLU CD C 181.230 0.400 1 286 69 79 GLU N N 120.910 0.400 1 287 70 80 ILE C C 177.260 0.400 1 288 70 80 ILE CA C 66.320 0.400 1 289 70 80 ILE CB C 37.180 0.400 1 290 70 80 ILE CG1 C 26.560 0.400 1 291 70 80 ILE CG2 C 19.480 0.400 1 292 70 80 ILE CD1 C 14.830 0.400 1 293 70 80 ILE N N 122.380 0.400 1 294 71 81 LEU C C 178.280 0.400 1 295 71 81 LEU CA C 57.950 0.400 1 296 71 81 LEU CB C 41.680 0.400 1 297 71 81 LEU CG C 26.560 0.400 1 298 71 81 LEU CD1 C 22.050 0.400 2 299 71 81 LEU N N 121.200 0.400 1 300 72 82 ASN C C 176.830 0.400 1 301 72 82 ASN CA C 56.500 0.400 1 302 72 82 ASN CB C 38.450 0.400 1 303 72 82 ASN CG C 178.260 0.400 1 304 72 82 ASN N N 118.200 0.400 1 305 73 83 SER C C 176.060 0.400 1 306 73 83 SER CA C 62.250 0.400 1 307 73 83 SER CB C 63.040 0.400 1 308 73 83 SER N N 115.970 0.400 1 309 74 84 ALA C C 178.330 0.400 1 310 74 84 ALA CA C 55.370 0.400 1 311 74 84 ALA CB C 17.540 0.400 1 312 74 84 ALA N N 126.910 0.400 1 313 75 85 ILE C C 177.280 0.400 1 314 75 85 ILE CA C 65.090 0.400 1 315 75 85 ILE CB C 36.970 0.400 1 316 75 85 ILE CG1 C 29.340 0.400 1 317 75 85 ILE CG2 C 16.610 0.400 1 318 75 85 ILE CD1 C 12.810 0.400 1 319 75 85 ILE N N 118.390 0.400 1 320 76 86 GLU C C 176.880 0.400 1 321 76 86 GLU CA C 59.990 0.400 1 322 76 86 GLU CB C 28.770 0.400 1 323 76 86 GLU CG C 35.650 0.400 1 324 76 86 GLU CD C 182.670 0.400 1 325 76 86 GLU N N 119.750 0.400 1 326 77 87 ALA C C 178.920 0.400 1 327 77 87 ALA CA C 55.010 0.400 1 328 77 87 ALA CB C 17.000 0.400 1 329 77 87 ALA N N 119.700 0.400 1 330 78 88 VAL C C 177.020 0.400 1 331 78 88 VAL CA C 66.270 0.400 1 332 78 88 VAL CB C 30.860 0.400 1 333 78 88 VAL CG1 C 23.530 0.400 2 334 78 88 VAL CG2 C 22.960 0.400 2 335 78 88 VAL N N 116.340 0.400 1 336 79 89 VAL C C 179.050 0.400 1 337 79 89 VAL CA C 67.170 0.400 1 338 79 89 VAL CB C 30.950 0.400 1 339 79 89 VAL CG1 C 24.330 0.400 2 340 79 89 VAL CG2 C 22.950 0.400 2 341 79 89 VAL N N 119.210 0.400 1 342 80 90 ASP C C 178.210 0.400 1 343 80 90 ASP CA C 56.460 0.400 1 344 80 90 ASP CB C 39.410 0.400 1 345 80 90 ASP N N 120.950 0.400 1 346 81 91 ARG C C 178.180 0.400 1 347 81 91 ARG CA C 57.450 0.400 1 348 81 91 ARG CG C 27.500 0.400 1 349 81 91 ARG CD C 42.240 0.400 1 350 81 91 ARG CZ C 158.130 0.400 1 351 81 91 ARG N N 122.540 0.400 1 352 81 91 ARG NE N 84.300 0.400 1 353 81 91 ARG NH1 N 71.700 0.400 1 354 81 91 ARG NH2 N 71.700 0.400 1 355 82 92 ILE C C 176.840 0.400 1 356 82 92 ILE CA C 64.490 0.400 1 357 82 92 ILE CB C 37.960 0.400 1 358 82 92 ILE CG1 C 28.860 0.400 1 359 82 92 ILE CG2 C 16.320 0.400 1 360 82 92 ILE CD1 C 15.160 0.400 1 361 82 92 ILE N N 121.110 0.400 1 362 83 93 GLY C C 172.690 0.400 1 363 83 93 GLY CA C 44.960 0.400 1 364 83 93 GLY N N 105.000 0.400 1 365 84 94 SER C C 179.120 0.400 1 366 84 94 SER CA C 58.340 0.400 1 367 84 94 SER N N 121.370 0.400 1 368 88 98 GLU C C 179.210 0.400 1 369 88 98 GLU CA C 59.550 0.400 1 370 88 98 GLU CB C 29.520 0.400 1 371 88 98 GLU CG C 35.360 0.400 1 372 88 98 GLU N N 129.840 0.400 1 373 89 99 LEU C C 179.020 0.400 1 374 89 99 LEU CA C 57.310 0.400 1 375 89 99 LEU CB C 41.660 0.400 1 376 89 99 LEU CG C 27.080 0.400 1 377 89 99 LEU N N 121.290 0.400 1 378 90 100 SER C C 175.470 0.400 1 379 90 100 SER CA C 62.300 0.400 1 380 90 100 SER CB C 62.560 0.400 1 381 90 100 SER N N 116.490 0.400 1 382 91 101 GLY C C 174.750 0.400 1 383 91 101 GLY CA C 47.040 0.400 1 384 91 101 GLY N N 106.740 0.400 1 385 92 102 ARG C C 177.890 0.400 1 386 92 102 ARG CA C 59.020 0.400 1 387 92 102 ARG CB C 31.360 0.400 1 388 92 102 ARG CG C 25.160 0.400 1 389 92 102 ARG CD C 44.270 0.400 1 390 92 102 ARG CZ C 159.390 0.400 1 391 92 102 ARG N N 120.470 0.400 1 392 92 102 ARG NE N 80.770 0.400 1 393 92 102 ARG NH1 N 76.040 0.400 1 394 93 103 ALA C C 179.120 0.400 1 395 93 103 ALA CA C 55.820 0.400 1 396 93 103 ALA CB C 18.800 0.400 1 397 93 103 ALA N N 119.230 0.400 1 398 94 104 LYS C C 179.990 0.400 1 399 94 104 LYS CA C 59.410 0.400 1 400 94 104 LYS CB C 32.430 0.400 1 401 94 104 LYS CG C 26.550 0.400 1 402 94 104 LYS CD C 29.860 0.400 1 403 94 104 LYS CE C 41.710 0.400 1 404 94 104 LYS N N 114.080 0.400 1 405 94 104 LYS NZ N 33.340 0.400 1 406 95 105 ASP C C 178.720 0.400 1 407 95 105 ASP CA C 57.580 0.400 1 408 95 105 ASP CB C 39.110 0.400 1 409 95 105 ASP N N 122.430 0.400 1 410 96 106 MET C C 177.090 0.400 1 411 96 106 MET CA C 60.260 0.400 1 412 96 106 MET CB C 33.920 0.400 1 413 96 106 MET CG C 32.090 0.400 1 414 96 106 MET CE C 16.910 0.400 1 415 96 106 MET N N 119.970 0.400 1 416 97 107 GLY C C 175.570 0.400 1 417 97 107 GLY CA C 47.550 0.400 1 418 97 107 GLY N N 106.660 0.400 1 419 98 108 SER C C 177.280 0.400 1 420 98 108 SER CA C 61.820 0.400 1 421 98 108 SER CB C 62.570 0.400 1 422 98 108 SER N N 113.650 0.400 1 423 99 109 ALA C C 178.140 0.400 1 424 99 109 ALA CA C 54.340 0.400 1 425 99 109 ALA CB C 17.850 0.400 1 426 99 109 ALA N N 125.370 0.400 1 427 100 110 ALA C C 178.620 0.400 1 428 100 110 ALA CA C 55.580 0.400 1 429 100 110 ALA CB C 17.940 0.400 1 430 100 110 ALA N N 120.410 0.400 1 431 101 111 VAL C C 177.430 0.400 1 432 101 111 VAL CA C 66.170 0.400 1 433 101 111 VAL CB C 31.300 0.400 1 434 101 111 VAL CG1 C 21.170 0.400 2 435 101 111 VAL N N 116.250 0.400 1 436 102 112 LEU C C 178.200 0.400 1 437 102 112 LEU CA C 58.160 0.400 1 438 102 112 LEU CB C 40.740 0.400 1 439 102 112 LEU CG C 27.040 0.400 1 440 102 112 LEU CD1 C 23.800 0.400 2 441 102 112 LEU CD2 C 22.020 0.400 2 442 102 112 LEU N N 119.230 0.400 1 443 103 113 ILE C C 177.000 0.400 1 444 103 113 ILE CA C 64.630 0.400 1 445 103 113 ILE CB C 36.090 0.400 1 446 103 113 ILE CG1 C 27.450 0.400 1 447 103 113 ILE CG2 C 18.790 0.400 1 448 103 113 ILE CD1 C 11.070 0.400 1 449 103 113 ILE N N 115.820 0.400 1 450 104 114 ALA C C 179.590 0.400 1 451 104 114 ALA CA C 55.960 0.400 1 452 104 114 ALA CB C 17.020 0.400 1 453 104 114 ALA N N 121.520 0.400 1 454 105 115 ILE C C 177.040 0.400 1 455 105 115 ILE CA C 66.030 0.400 1 456 105 115 ILE CB C 37.440 0.400 1 457 105 115 ILE CG1 C 30.730 0.400 1 458 105 115 ILE CG2 C 16.950 0.400 1 459 105 115 ILE CD1 C 12.980 0.400 1 460 105 115 ILE N N 120.160 0.400 1 461 106 116 ILE C C 177.490 0.400 1 462 106 116 ILE CA C 66.120 0.400 1 463 106 116 ILE CB C 37.140 0.400 1 464 106 116 ILE CG1 C 29.400 0.400 1 465 106 116 ILE CG2 C 16.710 0.400 1 466 106 116 ILE CD1 C 12.920 0.400 1 467 106 116 ILE N N 120.130 0.400 1 468 107 117 VAL C C 178.580 0.400 1 469 107 117 VAL CA C 67.080 0.400 1 470 107 117 VAL CB C 31.060 0.400 1 471 107 117 VAL CG1 C 22.880 0.400 2 472 107 117 VAL CG2 C 22.880 0.400 2 473 107 117 VAL N N 118.350 0.400 1 474 108 118 ALA C C 178.220 0.400 1 475 108 118 ALA CA C 56.070 0.400 1 476 108 118 ALA CB C 16.670 0.400 1 477 108 118 ALA N N 126.540 0.400 1 478 109 119 VAL C C 178.170 0.400 1 479 109 119 VAL CA C 67.190 0.400 1 480 109 119 VAL CB C 30.990 0.400 1 481 109 119 VAL CG1 C 22.000 0.400 2 482 109 119 VAL CG2 C 22.910 0.400 2 483 109 119 VAL N N 117.620 0.400 1 484 110 120 ILE C C 176.720 0.400 1 485 110 120 ILE CA C 66.290 0.400 1 486 110 120 ILE CB C 38.400 0.400 1 487 110 120 ILE CG1 C 29.780 0.400 1 488 110 120 ILE CG2 C 17.040 0.400 1 489 110 120 ILE CD1 C 13.270 0.400 1 490 110 120 ILE N N 118.960 0.400 1 491 111 121 THR C C 175.140 0.400 1 492 111 121 THR CA C 67.900 0.400 1 493 111 121 THR CB C 68.500 0.400 1 494 111 121 THR CG2 C 20.770 0.400 1 495 111 121 THR N N 116.610 0.400 1 496 112 122 TRP C C 177.880 0.400 1 497 112 122 TRP CA C 62.900 0.400 1 498 112 122 TRP CB C 27.390 0.400 1 499 112 122 TRP CD1 C 125.680 0.400 1 500 112 122 TRP CD2 C 130.410 0.400 1 501 112 122 TRP CE2 C 137.550 0.400 1 502 112 122 TRP CE3 C 118.980 0.400 1 503 112 122 TRP CZ2 C 114.760 0.400 1 504 112 122 TRP CZ3 C 120.840 0.400 1 505 112 122 TRP CH2 C 123.760 0.400 1 506 112 122 TRP N N 120.500 0.400 1 507 112 122 TRP NE1 N 130.660 0.400 1 508 113 123 CYS C C 176.330 0.400 1 509 113 123 CYS CA C 64.950 0.400 1 510 113 123 CYS CB C 27.450 0.400 1 511 113 123 CYS N N 115.390 0.400 1 512 114 124 ILE C C 178.760 0.400 1 513 114 124 ILE CA C 65.740 0.400 1 514 114 124 ILE CB C 37.700 0.400 1 515 114 124 ILE CG1 C 27.380 0.400 1 516 114 124 ILE CD1 C 13.750 0.400 1 517 114 124 ILE N N 116.270 0.400 1 518 115 125 LEU C C 180.150 0.400 1 519 115 125 LEU CA C 57.440 0.400 1 520 115 125 LEU CB C 40.710 0.400 1 521 115 125 LEU CG C 26.630 0.400 1 522 115 125 LEU CD1 C 22.520 0.400 2 523 115 125 LEU N N 116.250 0.400 1 524 116 126 LEU C C 178.240 0.400 1 525 116 126 LEU CA C 57.690 0.400 1 526 116 126 LEU CB C 40.390 0.400 1 527 116 126 LEU CG C 27.090 0.400 1 528 116 126 LEU CD1 C 21.840 0.400 2 529 116 126 LEU N N 118.760 0.400 1 530 117 127 TRP C C 175.240 0.400 1 531 117 127 TRP CA C 64.570 0.400 1 532 117 127 TRP CB C 26.340 0.400 1 533 117 127 TRP N N 115.610 0.400 1 534 118 128 SER C C 175.380 0.400 1 535 118 128 SER N N 115.440 0.400 1 stop_ save_