data_19754 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shifts assignments of diacylglycerol kinase (DAGK) by solid-state NMR ; _BMRB_accession_number 19754 _BMRB_flat_file_name bmr19754.str _Entry_type original _Submission_date 2014-01-27 _Accession_date 2014-01-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shifts assignments of diacylglycerol kinase (DAGK) by solid-state NMR' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Yanke . . 2 Zhang Zhengfeng . . 3 Tang Xinqi . . 4 Li Jianping . . 5 Yang Jun . . 6 Glaubitz Clemens . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 369 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-23 update BMRB 'update entry citation' 2014-01-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformation and Topology of Diacylglycerol Kinase in E.coli Membranes Revealed by Solid-state NMR Spectroscopy.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24700682 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Yanke . . 2 Zhang Zhengfeng . . 3 Tang Xinqi . . 4 Li Jianping . . 5 Glaubitz Clemens . . 6 Yang Jun . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full 'Angewandte Chemie (International ed. in English)' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DAGK _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DAGK $DAGK stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'phosphorylation of diacylglycerol by Mg(II) adenosine triphosphate' save_ ######################## # Monomeric polymers # ######################## save_DAGK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DAGK _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; MGHHHHHHELANNTTGFTRI IKAAGYSWKGLRAAWINEAA FRQEGVAVLLAVVIACWLDV DACTRVLLISSVMLVMIVEL LNSAIEAVVDRIGSEYHELS GRAKDMGSAAVLIAIIDAVI TWCILLWSHF ; 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 CYS 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 LEU 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 ASP 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 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KDC "Nmr Solution Structure Of E. Coli Diacylglycerol Kinase (Dagk) In Dpc Micelles" 92.31 121 97.50 98.33 8.20e-74 PDB 3ZE4 "Crystal Structure Of The Integral Membrane Diacylglycerol Kinase - Wild-type" 99.23 130 97.67 98.45 1.46e-81 PDB 3ZE5 "Crystal Structure Of The Integral Membrane Diacylglycerol Kinase - Delta4" 99.23 130 99.22 100.00 5.28e-84 PDB 4CJZ "Crystal Structure Of The Integral Membrane Diacylglycerol Kinase Dgka-9.9, Delta 4" 99.23 130 99.22 100.00 5.28e-84 PDB 4CK0 "Crystal Structure Of The Integral Membrane Diacylglycerol Kinase - Form 2" 99.23 130 99.22 100.00 5.28e-84 PDB 4UP6 "Crystal Structure Of The Wild-type Diacylglycerol Kinase Refolded In The Lipid Cubic Phase" 99.23 130 97.67 98.45 1.46e-81 PDB 4UXW "Structure Of Delta4-dgka-apo In 9.9 Mag" 99.23 130 99.22 100.00 5.28e-84 PDB 4UXX "Structure Of Delta4-dgka With Amppcp In 9.9 Mag" 99.23 130 99.22 100.00 5.28e-84 GB EKW72221 "diacylglycerol kinase, partial [Escherichia coli 97.0007]" 52.31 68 97.06 98.53 8.97e-37 GB ETJ14673 "Diacylglycerol kinase, partial [Escherichia coli DORA_A_5_14_21]" 50.77 67 96.97 98.48 5.53e-33 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DAGK '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 $DAGK 'recombinant technology' . Escherichia coli . pSD005 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details 'U-13C,15N labeled DAGK in E.coli lipids' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DAGK . mM '[U-13C; U-15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solid _Details 'U-13C,15N with natural Ile and Leu' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DAGK . mM '[U-13C; U-15N]; [U-12C; U-14N]-Leu,Ile' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.31A loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 600 _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_CAN(CO)CX_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CAN(CO)CX' _Sample_label $sample_1 save_ save_3D_CON(CA)CX_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CON(CA)CX' _Sample_label $sample_1 save_ save_3D_CONCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CONCA' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 . pH pressure 1 . atm temperature 277 . 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 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329120 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 $VNMRJ stop_ loop_ _Experiment_label '3D NCACX' '3D NCOCX' '3D CONCA' '3D CAN(CO)CX' '3D CON(CA)CX' 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 DAGK _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 14 24 ALA C C 179.672 0.3 1 2 14 24 ALA CA C 55.184 0.3 1 3 14 24 ALA CB C 18.075 0.3 1 4 14 24 ALA N N 121.386 0.3 1 5 15 25 GLY C C 177.166 0.3 1 6 15 25 GLY CA C 47.725 0.3 1 7 15 25 GLY N N 105.841 0.3 1 8 16 26 TYR C C 177.145 0.3 1 9 16 26 TYR CA C 60.992 0.3 1 10 16 26 TYR CB C 40.297 0.3 1 11 16 26 TYR CG C 123.700 0.3 1 12 16 26 TYR N N 115.629 0.3 1 13 17 27 SER C C 177.084 0.3 1 14 17 27 SER CA C 62.779 0.3 1 15 17 27 SER CB C 63.713 0.3 1 16 17 27 SER N N 116.585 0.3 1 17 18 28 TRP C C 177.039 0.3 1 18 18 28 TRP CA C 59.903 0.3 1 19 18 28 TRP CB C 29.535 0.3 1 20 18 28 TRP N N 122.962 0.3 1 21 19 29 LYS C C 181.381 0.3 1 22 19 29 LYS CA C 60.077 0.3 1 23 19 29 LYS CB C 32.190 0.3 1 24 19 29 LYS CG C 26.230 0.3 1 25 19 29 LYS CD C 29.190 0.3 1 26 19 29 LYS N N 117.388 0.3 1 27 20 30 GLY C C 174.125 0.3 1 28 20 30 GLY CA C 46.763 0.3 1 29 20 30 GLY N N 109.602 0.3 1 30 21 31 LEU C C 178.221 0.3 1 31 21 31 LEU CA C 57.535 0.3 1 32 21 31 LEU CB C 41.560 0.3 1 33 21 31 LEU CG C 26.431 0.3 1 34 21 31 LEU CD1 C 24.589 0.3 2 35 21 31 LEU N N 122.907 0.3 1 36 22 32 ARG C C 177.561 0.3 1 37 22 32 ARG CA C 59.181 0.3 1 38 22 32 ARG CB C 29.589 0.3 1 39 22 32 ARG CG C 30.538 0.3 1 40 22 32 ARG CD C 43.353 0.3 1 41 22 32 ARG N N 117.528 0.3 1 42 23 33 ALA C C 180.719 0.3 1 43 23 33 ALA CA C 54.671 0.3 1 44 23 33 ALA CB C 18.532 0.3 1 45 23 33 ALA N N 118.954 0.3 1 46 24 34 ALA C C 177.833 0.3 1 47 24 34 ALA CA C 55.075 0.3 1 48 24 34 ALA CB C 17.109 0.3 1 49 24 34 ALA N N 122.280 0.3 1 50 25 35 TRP C C 177.109 0.3 1 51 25 35 TRP CA C 61.140 0.3 1 52 25 35 TRP CB C 29.447 0.3 1 53 25 35 TRP CG C 111.400 0.3 1 54 25 35 TRP N N 117.741 0.3 1 55 26 36 ILE C C 178.588 0.3 1 56 26 36 ILE CA C 64.111 0.3 1 57 26 36 ILE CB C 38.928 0.3 1 58 26 36 ILE CG1 C 29.353 0.3 1 59 26 36 ILE CG2 C 17.166 0.3 1 60 26 36 ILE CD1 C 13.633 0.3 1 61 26 36 ILE N N 114.532 0.3 1 62 27 37 ASN C C 175.667 0.3 1 63 27 37 ASN CA C 55.468 0.3 1 64 27 37 ASN CB C 41.266 0.3 1 65 27 37 ASN CG C 177.403 0.3 1 66 27 37 ASN N N 112.347 0.3 1 67 28 38 GLU C C 175.181 0.3 1 68 28 38 GLU CA C 53.490 0.3 1 69 28 38 GLU CB C 29.230 0.3 1 70 28 38 GLU CD C 181.894 0.3 1 71 28 38 GLU N N 117.764 0.3 1 72 29 39 ALA C C 179.772 0.3 1 73 29 39 ALA CA C 55.409 0.3 1 74 29 39 ALA CB C 18.563 0.3 1 75 29 39 ALA N N 132.143 0.3 1 76 30 40 ALA C C 179.672 0.3 1 77 30 40 ALA CA C 54.605 0.3 1 78 30 40 ALA CB C 19.631 0.3 1 79 30 40 ALA N N 116.344 0.3 1 80 33 43 GLN C C 178.778 0.3 1 81 33 43 GLN CA C 58.615 0.3 1 82 33 43 GLN CB C 27.418 0.3 1 83 33 43 GLN CG C 31.796 0.3 1 84 33 43 GLN N N 119.816 0.3 1 85 34 44 GLU C C 178.422 0.3 1 86 34 44 GLU CA C 58.294 0.3 1 87 34 44 GLU CB C 26.943 0.3 1 88 34 44 GLU N N 117.407 0.3 1 89 35 45 GLY C C 175.189 0.3 1 90 35 45 GLY CA C 47.112 0.3 1 91 35 45 GLY N N 108.123 0.3 1 92 36 46 VAL C C 177.540 0.3 1 93 36 46 VAL CA C 66.885 0.3 1 94 36 46 VAL CB C 31.253 0.3 1 95 36 46 VAL CG1 C 23.549 0.3 2 96 36 46 VAL CG2 C 22.093 0.3 2 97 36 46 VAL N N 120.893 0.3 1 98 37 47 ALA C C 179.187 0.3 1 99 37 47 ALA CA C 55.712 0.3 1 100 37 47 ALA CB C 18.097 0.3 1 101 37 47 ALA N N 121.105 0.3 1 102 38 48 VAL C C 178.222 0.3 1 103 38 48 VAL CA C 66.745 0.3 1 104 38 48 VAL CB C 31.488 0.3 1 105 38 48 VAL CG1 C 24.373 0.3 2 106 38 48 VAL CG2 C 22.186 0.3 2 107 38 48 VAL N N 117.890 0.3 1 108 39 49 LEU C C 178.574 0.3 1 109 39 49 LEU CA C 58.562 0.3 1 110 39 49 LEU CB C 41.346 0.3 1 111 39 49 LEU CG C 27.221 0.3 1 112 39 49 LEU CD1 C 24.765 0.3 2 113 39 49 LEU N N 119.760 0.3 1 114 40 50 LEU C C 178.077 0.3 1 115 40 50 LEU CA C 57.881 0.3 1 116 40 50 LEU CB C 41.700 0.3 1 117 40 50 LEU CG C 26.823 0.3 1 118 40 50 LEU N N 117.163 0.3 1 119 41 51 ALA C C 179.842 0.3 1 120 41 51 ALA CA C 55.611 0.3 1 121 41 51 ALA CB C 18.072 0.3 1 122 41 51 ALA N N 121.389 0.3 1 123 42 52 VAL CA C 66.502 0.3 1 124 42 52 VAL N N 117.300 0.3 1 125 43 53 VAL CA C 66.393 0.3 1 126 44 54 ILE C C 177.663 0.3 1 127 44 54 ILE CA C 65.862 0.3 1 128 44 54 ILE CB C 38.462 0.3 1 129 44 54 ILE CG2 C 17.864 0.3 1 130 44 54 ILE CD1 C 14.021 0.3 1 131 44 54 ILE N N 118.586 0.3 1 132 45 55 ALA C C 179.553 0.3 1 133 45 55 ALA CA C 55.004 0.3 1 134 45 55 ALA CB C 19.574 0.3 1 135 45 55 ALA N N 120.705 0.3 1 136 46 56 CYS C C 174.135 0.3 1 137 46 56 CYS CA C 63.250 0.3 1 138 46 56 CYS CB C 28.184 0.3 1 139 46 56 CYS N N 112.812 0.3 1 140 47 57 TRP C C 178.090 0.3 1 141 47 57 TRP CA C 55.816 0.3 1 142 48 58 LEU C C 176.546 0.3 1 143 48 58 LEU CA C 55.034 0.3 1 144 48 58 LEU CB C 44.730 0.3 1 145 48 58 LEU CG C 27.271 0.3 1 146 48 58 LEU CD1 C 26.432 0.3 2 147 48 58 LEU N N 116.488 0.3 1 148 49 59 ASP C C 175.743 0.3 1 149 49 59 ASP CA C 52.589 0.3 1 150 49 59 ASP CB C 38.983 0.3 1 151 49 59 ASP N N 122.240 0.3 1 152 50 60 VAL C C 174.808 0.3 1 153 50 60 VAL CA C 57.453 0.3 1 154 50 60 VAL CB C 35.114 0.3 1 155 50 60 VAL CG1 C 21.516 0.3 2 156 50 60 VAL CG2 C 17.382 0.3 2 157 50 60 VAL N N 112.297 0.3 1 158 51 61 ASP C C 175.195 0.3 1 159 51 61 ASP CA C 52.641 0.3 1 160 51 61 ASP CB C 41.142 0.3 1 161 51 61 ASP CG C 180.219 0.3 1 162 51 61 ASP N N 118.417 0.3 1 163 52 62 ALA C C 179.632 0.3 1 164 52 62 ALA CA C 55.670 0.3 1 165 52 62 ALA CB C 19.596 0.3 1 166 52 62 ALA N N 121.219 0.3 1 167 53 63 CYS C C 176.635 0.3 1 168 53 63 CYS CA C 63.386 0.3 1 169 53 63 CYS CB C 27.382 0.3 1 170 53 63 CYS N N 115.196 0.3 1 171 54 64 THR C C 175.633 0.3 1 172 54 64 THR CA C 67.437 0.3 1 173 54 64 THR CB C 68.363 0.3 1 174 54 64 THR CG2 C 21.917 0.3 1 175 54 64 THR N N 117.436 0.3 1 176 55 65 ARG C C 177.950 0.3 1 177 55 65 ARG CA C 61.194 0.3 1 178 55 65 ARG CB C 30.324 0.3 1 179 55 65 ARG CG C 28.531 0.3 1 180 55 65 ARG N N 120.825 0.3 1 181 56 66 VAL C C 178.511 0.3 1 182 56 66 VAL CA C 66.678 0.3 1 183 56 66 VAL CB C 31.503 0.3 1 184 56 66 VAL CG1 C 24.491 0.3 2 185 56 66 VAL N N 118.202 0.3 1 186 57 67 LEU C C 180.219 0.3 1 187 57 67 LEU CA C 58.258 0.3 1 188 57 67 LEU CB C 43.630 0.3 1 189 57 67 LEU CG C 27.779 0.3 1 190 57 67 LEU CD1 C 23.730 0.3 2 191 57 67 LEU CD2 C 26.281 0.3 2 192 57 67 LEU N N 121.833 0.3 1 193 58 68 LEU C C 178.664 0.3 1 194 58 68 LEU CA C 58.069 0.3 1 195 58 68 LEU CB C 40.480 0.3 1 196 58 68 LEU CG C 27.480 0.3 1 197 58 68 LEU CD1 C 24.837 0.3 2 198 58 68 LEU N N 120.213 0.3 1 199 59 69 ILE C C 178.566 0.3 1 200 59 69 ILE CA C 65.427 0.3 1 201 59 69 ILE CB C 39.918 0.3 1 202 59 69 ILE CG1 C 27.941 0.3 1 203 59 69 ILE CG2 C 16.823 0.3 1 204 59 69 ILE CD1 C 13.852 0.3 1 205 59 69 ILE N N 116.038 0.3 1 206 60 70 SER C C 177.406 0.3 1 207 60 70 SER CA C 61.531 0.3 1 208 60 70 SER CB C 63.135 0.3 1 209 60 70 SER N N 116.072 0.3 1 210 61 71 SER C C 177.201 0.3 1 211 61 71 SER CA C 61.545 0.3 1 212 61 71 SER CB C 63.219 0.3 1 213 61 71 SER N N 115.756 0.3 1 214 62 72 VAL C C 178.732 0.3 1 215 62 72 VAL CA C 65.605 0.3 1 216 62 72 VAL CB C 31.852 0.3 1 217 62 72 VAL CG1 C 23.807 0.3 2 218 62 72 VAL CG2 C 22.689 0.3 2 219 62 72 VAL N N 122.181 0.3 1 220 63 73 MET C C 178.196 0.3 1 221 63 73 MET CA C 58.564 0.3 1 222 63 73 MET CB C 31.234 0.3 1 223 63 73 MET N N 122.053 0.3 1 224 64 74 LEU C C 178.503 0.3 1 225 64 74 LEU CA C 58.405 0.3 1 226 64 74 LEU CB C 40.084 0.3 1 227 64 74 LEU CG C 27.547 0.3 1 228 64 74 LEU CD1 C 23.304 0.3 2 229 64 74 LEU N N 120.262 0.3 1 230 65 75 VAL C C 177.134 0.3 1 231 65 75 VAL CA C 66.630 0.3 1 232 65 75 VAL CB C 31.569 0.3 1 233 65 75 VAL CG1 C 22.060 0.3 2 234 65 75 VAL N N 115.667 0.3 1 235 66 76 MET C C 178.449 0.3 1 236 66 76 MET CA C 58.764 0.3 1 237 66 76 MET N N 119.846 0.3 1 238 67 77 ILE C C 177.280 0.3 1 239 67 77 ILE CA C 66.473 0.3 1 240 67 77 ILE CB C 38.892 0.3 1 241 67 77 ILE CG1 C 29.720 0.3 1 242 67 77 ILE CG2 C 17.829 0.3 1 243 67 77 ILE CD1 C 13.893 0.3 1 244 67 77 ILE N N 119.623 0.3 1 245 68 78 VAL C C 178.051 0.3 1 246 68 78 VAL CA C 66.460 0.3 1 247 68 78 VAL CB C 31.503 0.3 1 248 68 78 VAL CG1 C 24.331 0.3 2 249 68 78 VAL CG2 C 22.786 0.3 2 250 68 78 VAL N N 118.001 0.3 1 251 69 79 GLU C C 180.465 0.3 1 252 69 79 GLU CA C 58.627 0.3 1 253 69 79 GLU CB C 31.822 0.3 1 254 69 79 GLU CG C 35.871 0.3 1 255 69 79 GLU CD C 181.511 0.3 1 256 69 79 GLU N N 121.833 0.3 1 257 70 80 LEU C C 178.644 0.3 1 258 70 80 LEU CA C 59.090 0.3 1 259 70 80 LEU CB C 41.440 0.3 1 260 70 80 LEU CG C 27.923 0.3 1 261 70 80 LEU CD1 C 25.792 0.3 2 262 70 80 LEU CD2 C 22.889 0.3 2 263 70 80 LEU N N 123.823 0.3 1 264 71 81 LEU C C 178.681 0.3 1 265 71 81 LEU CA C 57.607 0.3 1 266 71 81 LEU CB C 41.260 0.3 1 267 71 81 LEU CG C 26.739 0.3 1 268 71 81 LEU CD1 C 23.766 0.3 2 269 71 81 LEU CD2 C 22.342 0.3 2 270 71 81 LEU N N 117.507 0.3 1 271 72 82 ASN C C 177.098 0.3 1 272 72 82 ASN CA C 56.641 0.3 1 273 72 82 ASN CB C 39.407 0.3 1 274 72 82 ASN CG C 173.553 0.3 1 275 72 82 ASN N N 118.286 0.3 1 276 73 83 SER C C 177.021 0.3 1 277 73 83 SER CA C 62.611 0.3 1 278 73 83 SER CB C 63.428 0.3 1 279 73 83 SER N N 116.247 0.3 1 280 74 84 ALA C C 178.932 0.3 1 281 74 84 ALA CA C 55.696 0.3 1 282 74 84 ALA CB C 18.574 0.3 1 283 74 84 ALA N N 127.798 0.3 1 284 75 85 ILE C C 177.779 0.3 1 285 75 85 ILE CA C 65.281 0.3 1 286 75 85 ILE CB C 37.476 0.3 1 287 75 85 ILE CG1 C 30.203 0.3 1 288 75 85 ILE CG2 C 16.984 0.3 1 289 75 85 ILE CD1 C 13.742 0.3 1 290 75 85 ILE N N 118.859 0.3 1 291 76 86 GLU C C 177.181 0.3 1 292 76 86 GLU CA C 60.115 0.3 1 293 76 86 GLU CB C 32.336 0.3 1 294 76 86 GLU CG C 34.307 0.3 1 295 76 86 GLU N N 120.191 0.3 1 296 77 87 ALA C C 179.514 0.3 1 297 77 87 ALA CA C 54.982 0.3 1 298 77 87 ALA CB C 17.394 0.3 1 299 77 87 ALA N N 119.906 0.3 1 300 78 88 VAL CA C 66.100 0.3 1 301 78 88 VAL N N 117.744 0.3 1 302 79 89 VAL C C 177.593 0.3 1 303 79 89 VAL CA C 66.917 0.3 1 304 79 89 VAL CB C 31.186 0.3 1 305 79 89 VAL CG1 C 23.588 0.3 2 306 79 89 VAL CG2 C 22.037 0.3 2 307 79 89 VAL N N 121.307 0.3 1 308 80 90 ASP C C 178.635 0.3 1 309 80 90 ASP CA C 56.526 0.3 1 310 80 90 ASP CB C 39.799 0.3 1 311 80 90 ASP N N 121.132 0.3 1 312 86 96 TYR C C 177.194 0.3 1 313 86 96 TYR CA C 60.385 0.3 1 314 86 96 TYR CB C 39.689 0.3 1 315 86 96 TYR N N 115.178 0.3 1 316 87 97 HIS C C 179.048 0.3 1 317 87 97 HIS CA C 59.178 0.3 1 318 87 97 HIS CB C 30.963 0.3 1 319 87 97 HIS N N 116.961 0.3 1 320 88 98 GLU C C 178.579 0.3 1 321 88 98 GLU CA C 59.057 0.3 1 322 88 98 GLU CB C 27.733 0.3 1 323 88 98 GLU CG C 34.093 0.3 1 324 88 98 GLU CD C 177.020 0.3 1 325 88 98 GLU N N 116.027 0.3 1 326 89 99 LEU C C 178.608 0.3 1 327 89 99 LEU CA C 57.773 0.3 1 328 89 99 LEU CB C 41.967 0.3 1 329 89 99 LEU CG C 27.476 0.3 1 330 89 99 LEU CD1 C 23.047 0.3 2 331 89 99 LEU CD2 C 22.245 0.3 2 332 89 99 LEU N N 118.163 0.3 1 333 90 100 SER C C 176.124 0.3 1 334 90 100 SER CA C 62.086 0.3 1 335 90 100 SER CB C 63.609 0.3 1 336 90 100 SER N N 115.737 0.3 1 337 91 101 GLY C C 175.095 0.3 1 338 91 101 GLY CA C 47.425 0.3 1 339 91 101 GLY N N 107.675 0.3 1 340 92 102 ARG C C 178.712 0.3 1 341 92 102 ARG CA C 59.272 0.3 1 342 92 102 ARG CB C 31.792 0.3 1 343 92 102 ARG N N 120.933 0.3 1 344 93 103 ALA C C 179.782 0.3 1 345 93 103 ALA CA C 55.683 0.3 1 346 93 103 ALA CB C 19.332 0.3 1 347 93 103 ALA N N 119.504 0.3 1 348 94 104 LYS C C 180.089 0.3 1 349 94 104 LYS CA C 59.648 0.3 1 350 94 104 LYS CB C 31.822 0.3 1 351 94 104 LYS CG C 27.542 0.3 1 352 94 104 LYS N N 114.313 0.3 1 353 95 105 ASP C C 179.007 0.3 1 354 95 105 ASP CA C 57.533 0.3 1 355 95 105 ASP CB C 38.618 0.3 1 356 95 105 ASP CG C 177.239 0.3 1 357 95 105 ASP N N 121.531 0.3 1 358 96 106 MET C C 178.015 0.3 1 359 96 106 MET CA C 60.662 0.3 1 360 96 106 MET CB C 32.413 0.3 1 361 96 106 MET CG C 34.310 0.3 1 362 96 106 MET N N 120.886 0.3 1 363 97 107 GLY C C 176.328 0.3 1 364 97 107 GLY CA C 47.394 0.3 1 365 97 107 GLY N N 107.239 0.3 1 366 98 108 SER C C 177.113 0.3 1 367 98 108 SER CA C 62.402 0.3 1 368 98 108 SER CB C 63.164 0.3 1 369 98 108 SER N N 116.318 0.3 1 370 99 109 ALA C C 178.600 0.3 1 371 99 109 ALA CA C 54.875 0.3 1 372 99 109 ALA CB C 18.390 0.3 1 373 99 109 ALA N N 123.344 0.3 1 374 100 110 ALA C C 179.104 0.3 1 375 100 110 ALA CA C 55.621 0.3 1 376 100 110 ALA CB C 18.036 0.3 1 377 100 110 ALA N N 121.315 0.3 1 378 101 111 VAL C C 178.126 0.3 1 379 101 111 VAL CA C 66.613 0.3 1 380 101 111 VAL CB C 31.403 0.3 1 381 101 111 VAL CG1 C 22.201 0.3 2 382 101 111 VAL N N 117.859 0.3 1 383 102 112 LEU C C 179.054 0.3 1 384 102 112 LEU CA C 58.821 0.3 1 385 102 112 LEU CB C 39.444 0.3 1 386 102 112 LEU CG C 26.656 0.3 1 387 102 112 LEU CD1 C 23.192 0.3 2 388 102 112 LEU N N 120.450 0.3 1 389 103 113 ILE C C 178.113 0.3 1 390 103 113 ILE CA C 63.489 0.3 1 391 103 113 ILE CB C 35.170 0.3 1 392 103 113 ILE CG1 C 27.734 0.3 1 393 103 113 ILE CG2 C 19.089 0.3 1 394 103 113 ILE CD1 C 10.127 0.3 1 395 103 113 ILE N N 117.413 0.3 1 396 104 114 ALA C C 180.371 0.3 1 397 104 114 ALA CA C 56.175 0.3 1 398 104 114 ALA CB C 17.630 0.3 1 399 104 114 ALA N N 123.985 0.3 1 400 105 115 ILE C C 177.820 0.3 1 401 105 115 ILE CA C 66.326 0.3 1 402 105 115 ILE CB C 38.055 0.3 1 403 105 115 ILE CG1 C 31.173 0.3 1 404 105 115 ILE CG2 C 16.978 0.3 1 405 105 115 ILE CD1 C 14.825 0.3 1 406 105 115 ILE N N 122.134 0.3 1 407 106 116 ILE C C 177.759 0.3 1 408 106 116 ILE CA C 66.055 0.3 1 409 106 116 ILE CB C 37.660 0.3 1 410 106 116 ILE CG1 C 29.547 0.3 1 411 106 116 ILE CG2 C 17.528 0.3 1 412 106 116 ILE CD1 C 13.727 0.3 1 413 106 116 ILE N N 121.078 0.3 1 414 107 117 ASP C C 178.049 0.3 1 415 107 117 ASP CA C 55.778 0.3 1 416 107 117 ASP CB C 38.122 0.3 1 417 107 117 ASP CG C 173.520 0.3 1 418 107 117 ASP N N 118.324 0.3 1 419 108 118 ALA C C 178.716 0.3 1 420 108 118 ALA CA C 56.383 0.3 1 421 108 118 ALA CB C 17.264 0.3 1 422 108 118 ALA N N 125.604 0.3 1 423 109 119 VAL C C 178.416 0.3 1 424 109 119 VAL CA C 67.210 0.3 1 425 109 119 VAL CB C 31.831 0.3 1 426 109 119 VAL CG1 C 23.169 0.3 2 427 109 119 VAL CG2 C 22.079 0.3 2 428 109 119 VAL N N 118.751 0.3 1 429 110 120 ILE C C 179.421 0.3 1 430 110 120 ILE CA C 66.338 0.3 1 431 110 120 ILE CB C 37.969 0.3 1 432 110 120 ILE CG1 C 30.110 0.3 1 433 110 120 ILE CG2 C 17.858 0.3 1 434 110 120 ILE CD1 C 14.018 0.3 1 435 110 120 ILE N N 117.921 0.3 1 436 111 121 THR C C 176.290 0.3 1 437 111 121 THR CA C 67.557 0.3 1 438 111 121 THR CB C 68.745 0.3 1 439 111 121 THR CG2 C 22.038 0.3 1 440 111 121 THR N N 117.105 0.3 1 441 112 122 TRP C C 178.861 0.3 1 442 112 122 TRP CA C 63.424 0.3 1 443 112 122 TRP CB C 27.980 0.3 1 444 112 122 TRP CG C 114.761 0.3 1 445 112 122 TRP N N 120.787 0.3 1 446 113 123 CYS C C 177.096 0.3 1 447 113 123 CYS CA C 65.396 0.3 1 448 113 123 CYS CB C 27.819 0.3 1 449 113 123 CYS N N 116.349 0.3 1 450 114 124 ILE C C 177.770 0.3 1 451 114 124 ILE CA C 65.752 0.3 1 452 114 124 ILE CB C 38.187 0.3 1 453 114 124 ILE CG2 C 17.884 0.3 1 454 114 124 ILE CD1 C 14.383 0.3 1 455 114 124 ILE N N 117.466 0.3 1 456 115 125 LEU CA C 57.555 0.3 1 457 115 125 LEU CB C 40.227 0.3 1 458 115 125 LEU CG C 25.495 0.3 1 459 115 125 LEU N N 118.088 0.3 1 460 116 126 LEU CA C 58.137 0.3 1 461 116 126 LEU CB C 42.207 0.3 1 462 116 126 LEU CG C 27.226 0.3 1 463 116 126 LEU N N 118.346 0.3 1 stop_ save_