data_7340 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments for a helical diacylglycerol kinase (DAGK), 40 kDa membrane protein from E. coli ; _BMRB_accession_number 7340 _BMRB_flat_file_name bmr7340.str _Entry_type original _Submission_date 2006-11-08 _Accession_date 2006-11-08 _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 Kim 'Hak Jun' . . 2 Oxenoid Kirill . . 3 Jacob Jaison . . 4 Sonnichsen Frank D. . 5 Sanders Chuck R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 86 "13C chemical shifts" 252 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-08 update author 'Correct two shifts of residue 35' 2006-12-06 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15019 'DAGK wild type' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignments for a helical 40 kDa membrane protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15099070 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oxenoid Kirill . . 2 Kim 'Hak Jun' . . 3 Jacob Jaison . . 4 Sonnichsen Frank . . 5 Sanders Chuck . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 126 _Journal_issue 16 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5048 _Page_last 5049 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DAGK homotrimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DAGK monomer 1' $DAGK 'DAGK monomer 2' $DAGK 'DAGK monomer 3' $DAGK stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'DAGK monomer 1' 1 'DAGK monomer 2' 1 'DAGK monomer 3' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DAGK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DAGK _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function kinase stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; MANNTTGFTRIIKAAGYSWK GLRAAWINEAAFRQEGVAVL LAVVIACWLDVDACTRVLLI SSVMLVMIVELLNSAIEAVV DRIGSEYHELSGRAKDMGSA AVLIAIIDAVITWCILLWSH FG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 ALA 3 2 ASN 4 3 ASN 5 4 THR 6 5 THR 7 6 GLY 8 7 PHE 9 8 THR 10 9 ARG 11 10 ILE 12 11 ILE 13 12 LYS 14 13 ALA 15 14 ALA 16 15 GLY 17 16 TYR 18 17 SER 19 18 TRP 20 19 LYS 21 20 GLY 22 21 LEU 23 22 ARG 24 23 ALA 25 24 ALA 26 25 TRP 27 26 ILE 28 27 ASN 29 28 GLU 30 29 ALA 31 30 ALA 32 31 PHE 33 32 ARG 34 33 GLN 35 34 GLU 36 35 GLY 37 36 VAL 38 37 ALA 39 38 VAL 40 39 LEU 41 40 LEU 42 41 ALA 43 42 VAL 44 43 VAL 45 44 ILE 46 45 ALA 47 46 CYS 48 47 TRP 49 48 LEU 50 49 ASP 51 50 VAL 52 51 ASP 53 52 ALA 54 53 CYS 55 54 THR 56 55 ARG 57 56 VAL 58 57 LEU 59 58 LEU 60 59 ILE 61 60 SER 62 61 SER 63 62 VAL 64 63 MET 65 64 LEU 66 65 VAL 67 66 MET 68 67 ILE 69 68 VAL 70 69 GLU 71 70 LEU 72 71 LEU 73 72 ASN 74 73 SER 75 74 ALA 76 75 ILE 77 76 GLU 78 77 ALA 79 78 VAL 80 79 VAL 81 80 ASP 82 81 ARG 83 82 ILE 84 83 GLY 85 84 SER 86 85 GLU 87 86 TYR 88 87 HIS 89 88 GLU 90 89 LEU 91 90 SER 92 91 GLY 93 92 ARG 94 93 ALA 95 94 LYS 96 95 ASP 97 96 MET 98 97 GLY 99 98 SER 100 99 ALA 101 100 ALA 102 101 VAL 103 102 LEU 104 103 ILE 105 104 ALA 106 105 ILE 107 106 ILE 108 107 ASP 109 108 ALA 110 109 VAL 111 110 ILE 112 111 THR 113 112 TRP 114 113 CYS 115 114 ILE 116 115 LEU 117 116 LEU 118 117 TRP 119 118 SER 120 119 HIS 121 120 PHE 122 121 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-25 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 BMRB 15019 DAGK 100.00 122 97.54 98.36 5.02e-76 BMRB 19754 DAGK 99.18 130 99.17 100.00 1.46e-77 PDB 2KDC "Nmr Solution Structure Of E. Coli Diacylglycerol Kinase (Dagk) In Dpc Micelles" 99.18 121 97.52 98.35 3.82e-75 PDB 3ZE5 "Crystal Structure Of The Integral Membrane Diacylglycerol Kinase - Delta4" 100.00 130 98.36 100.00 6.78e-78 DBJ BAB38448 "diacylglycerol kinase [Escherichia coli O157:H7 str. Sakai]" 100.00 122 97.54 98.36 5.02e-76 DBJ BAE78044 "diacylglycerol kinase [Escherichia coli str. K-12 substr. W3110]" 100.00 122 97.54 98.36 5.02e-76 DBJ BAG79858 "diacylglycerol kinase [Escherichia coli SE11]" 100.00 122 97.54 98.36 5.02e-76 DBJ BAI28303 "diacylglycerol kinase DgkA [Escherichia coli O26:H11 str. 11368]" 100.00 122 97.54 98.36 5.02e-76 DBJ BAI33480 "diacylglycerol kinase DgkA [Escherichia coli O103:H2 str. 12009]" 100.00 122 97.54 98.36 5.02e-76 EMBL CAQ34391 "diacylglycerol kinase [Escherichia coli BL21(DE3)]" 100.00 122 97.54 98.36 5.02e-76 EMBL CAR01021 "diacylglycerol kinase [Escherichia coli IAI1]" 100.00 122 97.54 98.36 5.02e-76 EMBL CAR20569 "diacylglycerol kinase [Escherichia coli IAI39]" 100.00 122 97.54 98.36 5.02e-76 EMBL CAV01327 "diacylglycerol kinase [Escherichia coli 55989]" 100.00 122 97.54 98.36 5.02e-76 EMBL CBG37235 "diacylglycerol kinase [Escherichia coli 042]" 100.00 122 97.54 98.36 5.02e-76 GB AAA24394 "diglyceride kinase [Escherichia coli]" 100.00 122 97.54 98.36 5.02e-76 GB AAC43136 "diacylglycerol kinase [Escherichia coli str. K-12 substr. MG1655]" 100.00 122 97.54 98.36 5.02e-76 GB AAC77012 "diacylglycerol kinase [Escherichia coli str. K-12 substr. MG1655]" 100.00 122 97.54 98.36 5.02e-76 GB AAG59241 "diacylglycerol kinase [Escherichia coli O157:H7 str. EDL933]" 100.00 122 97.54 98.36 5.02e-76 GB AAN45585 "diacylglycerol kinase [Shigella flexneri 2a str. 301]" 100.00 122 97.54 98.36 5.02e-76 REF NP_290676 "diacylglycerol kinase [Escherichia coli O157:H7 str. EDL933]" 100.00 122 97.54 98.36 5.02e-76 REF NP_313052 "diacylglycerol kinase [Escherichia coli O157:H7 str. Sakai]" 100.00 122 97.54 98.36 5.02e-76 REF NP_418466 "diacylglycerol kinase [Escherichia coli str. K-12 substr. MG1655]" 100.00 122 97.54 98.36 5.02e-76 REF NP_709878 "diacylglycerol kinase [Shigella flexneri 2a str. 301]" 100.00 122 97.54 98.36 5.02e-76 REF NP_756865 "diacylglycerol kinase [Escherichia coli CFT073]" 100.00 122 97.54 98.36 5.02e-76 SP P0ABN1 "RecName: Full=Diacylglycerol kinase; Short=DAGK; AltName: Full=Diglyceride kinase; Short=DGK [Escherichia coli K-12]" 100.00 122 97.54 98.36 5.02e-76 SP P0ABN2 "RecName: Full=Diacylglycerol kinase; Short=DAGK; AltName: Full=Diglyceride kinase; Short=DGK [Escherichia coli CFT073]" 100.00 122 97.54 98.36 5.02e-76 SP P0ABN3 "RecName: Full=Diacylglycerol kinase; Short=DAGK; AltName: Full=Diglyceride kinase; Short=DGK [Escherichia coli O157:H7]" 100.00 122 97.54 98.36 5.02e-76 SP P0ABN4 "RecName: Full=Diacylglycerol kinase; Short=DAGK; AltName: Full=Diglyceride kinase; Short=DGK [Shigella flexneri]" 100.00 122 97.54 98.36 5.02e-76 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 . 562 Eubacteria . 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 _Details $DAGK 'recombinant technology' . Escherichia coli . pSD005 'synthetic gene' 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 $DAGK 3 mM '[U-13C; U-15N; U-2H]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'B Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH temperature 318 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation 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 HNCO' '3D HNCA' '3D HNCACB' '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 'DAGK monomer 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 2 ALA H H 8.013 . . 2 1 2 ALA C C 177.57 . . 3 1 2 ALA CA C 52.468 . . 4 1 2 ALA CB C 18.557 . . 5 1 2 ALA N N 123.663 . . 6 2 3 ASN H H 8.081 . . 7 2 3 ASN CA C 53.282 . . 8 2 3 ASN CB C 38.431 . . 9 2 3 ASN N N 117.438 . . 10 3 4 ASN C C 176.12 . . 11 3 4 ASN CA C 53.43 . . 12 3 4 ASN CB C 38.713 . . 13 4 5 THR H H 8.266 . . 14 4 5 THR C C 175.36 . . 15 4 5 THR CA C 62.832 . . 16 4 5 THR CB C 69.299 . . 17 4 5 THR N N 114.458 . . 18 5 6 THR H H 8.078 . . 19 5 6 THR C C 175.626 . . 20 5 6 THR CA C 62.136 . . 21 5 6 THR CB C 69.299 . . 22 5 6 THR N N 115.986 . . 23 6 7 GLY H H 8.567 . . 24 6 7 GLY C C 175.126 . . 25 6 7 GLY CA C 46.228 . . 26 6 7 GLY N N 110.703 . . 27 7 8 PHE H H 8.558 . . 28 7 8 PHE C C 177.375 . . 29 7 8 PHE CA C 60.496 . . 30 7 8 PHE CB C 38.867 . . 31 7 8 PHE N N 121.071 . . 32 8 9 THR H H 8.113 . . 33 8 9 THR C C 176.31 . . 34 8 9 THR CA C 66.04 . . 35 8 9 THR CB C 67.977 . . 36 8 9 THR N N 113.603 . . 37 9 10 ARG H H 7.725 . . 38 9 10 ARG C C 178.745 . . 39 9 10 ARG CA C 58.976 . . 40 9 10 ARG CB C 29.315 . . 41 9 10 ARG N N 121.093 . . 42 10 11 ILE H H 7.517 . . 43 10 11 ILE C C 177.123 . . 44 10 11 ILE CA C 63.897 . . 45 10 11 ILE CB C 36.831 . . 46 10 11 ILE N N 119.314 . . 47 11 12 ILE H H 7.517 . . 48 11 12 ILE C C 178.231 . . 49 11 12 ILE CA C 63.897 . . 50 11 12 ILE CB C 36.831 . . 51 11 12 ILE N N 119.314 . . 52 12 13 LYS H H 7.871 . . 53 12 13 LYS C C 179.305 . . 54 12 13 LYS CA C 58.743 . . 55 12 13 LYS CB C 31.597 . . 56 12 13 LYS N N 119.919 . . 57 13 14 ALA H H 7.759 . . 58 13 14 ALA C C 179.07 . . 59 13 14 ALA CA C 54.056 . . 60 13 14 ALA CB C 17.914 . . 61 13 14 ALA N N 122.274 . . 62 14 15 ALA H H 7.854 . . 63 14 15 ALA C C 178.152 . . 64 14 15 ALA CA C 53.399 . . 65 14 15 ALA CB C 18.011 . . 66 14 15 ALA N N 119.688 . . 67 15 16 GLY H H 7.829 . . 68 15 16 GLY C C 175.017 . . 69 15 16 GLY CA C 45.967 . . 70 15 16 GLY N N 104.301 . . 71 16 17 TYR H H 7.616 . . 72 16 17 TYR C C 176.054 . . 73 16 17 TYR CA C 58.677 . . 74 16 17 TYR CB C 38.533 . . 75 16 17 TYR N N 120.008 . . 76 17 18 SER H H 7.995 . . 77 17 18 SER C C 174.889 . . 78 17 18 SER CA C 58.615 . . 79 17 18 SER CB C 64.686 . . 80 17 18 SER N N 115.025 . . 81 18 19 TRP H H 8.258 . . 82 18 19 TRP C C 177.191 . . 83 18 19 TRP CA C 58.668 . . 84 18 19 TRP CB C 29.472 . . 85 18 19 TRP N N 123.253 . . 86 19 20 LYS H H 7.994 . . 87 19 20 LYS C C 178.781 . . 88 19 20 LYS CA C 58.723 . . 89 19 20 LYS CB C 31.522 . . 90 19 20 LYS N N 119.601 . . 91 20 21 GLY H H 7.846 . . 92 20 21 GLY C C 175.095 . . 93 20 21 GLY CA C 45.894 . . 94 20 21 GLY N N 107.73 . . 95 21 22 LEU H H 7.705 . . 96 21 22 LEU C C 177.495 . . 97 21 22 LEU CA C 56.664 . . 98 21 22 LEU CB C 41.278 . . 99 21 22 LEU N N 122.16 . . 100 22 23 ARG H H 7.73 . . 101 22 23 ARG C C 177.127 . . 102 22 23 ARG CA C 57.673 . . 103 22 23 ARG CB C 29.4 . . 104 22 23 ARG N N 118.885 . . 105 23 24 ALA H H 7.725 . . 106 23 24 ALA C C 178.848 . . 107 23 24 ALA CA C 53.617 . . 108 23 24 ALA CB C 17.9 . . 109 23 24 ALA N N 121.349 . . 110 24 25 ALA H H 7.841 . . 111 24 25 ALA C C 178.519 . . 112 24 25 ALA CA C 54.063 . . 113 24 25 ALA CB C 18.11 . . 114 24 25 ALA N N 120.485 . . 115 25 26 TRP H H 7.717 . . 116 25 26 TRP C C 176.968 . . 117 25 26 TRP CA C 58.738 . . 118 25 26 TRP CB C 29.18 . . 119 25 26 TRP N N 117.038 . . 120 26 27 ILE H H 7.408 . . 121 26 27 ILE C C 176.342 . . 122 26 27 ILE CA C 62.352 . . 123 26 27 ILE CB C 37.319 . . 124 26 27 ILE N N 117.032 . . 125 27 28 ASN H H 7.69 . . 126 27 28 ASN C C 175.911 . . 127 27 28 ASN CA C 54.162 . . 128 27 28 ASN CB C 39.225 . . 129 27 28 ASN N N 117.825 . . 130 28 29 GLU C C 178.837 . . 131 28 29 GLU CA C 56.527 . . 132 28 29 GLU CB C 30.662 . . 133 29 30 ALA H H 8.212 . . 134 29 30 ALA C C 178.154 . . 135 29 30 ALA CA C 53.827 . . 136 29 30 ALA CB C 18.134 . . 137 29 30 ALA N N 119.876 . . 138 30 31 ALA H H 8.212 . . 139 30 31 ALA C C 178.154 . . 140 30 31 ALA CA C 53.827 . . 141 30 31 ALA CB C 18.134 . . 142 30 31 ALA N N 119.876 . . 143 31 32 PHE H H 7.385 . . 144 31 32 PHE C C 176.297 . . 145 31 32 PHE CA C 58.583 . . 146 31 32 PHE CB C 38.503 . . 147 31 32 PHE N N 115 . . 148 32 33 ARG H H 7.565 . . 149 32 33 ARG CA C 57.669 . . 150 32 33 ARG CB C 29.898 . . 151 32 33 ARG N N 118.86 . . 152 33 34 GLN C C 177.983 . . 153 33 34 GLN CA C 60.03 . . 154 34 35 GLU H H 8.808 . . 155 34 35 GLU C C 177.83 . . 156 34 35 GLU CA C 59.381 . . 157 34 35 GLU CB C 28.238 . . 158 34 35 GLU N N 120.689 . . 159 35 36 GLY H H 8.480 . . 160 35 36 GLY C C 175.098 . . 161 35 36 GLY CA C 46.769 . . 162 35 36 GLY N N 108.2 . . 163 36 37 VAL H H 7.721 . . 164 36 37 VAL C C 177.037 . . 165 36 37 VAL CA C 66.387 . . 166 36 37 VAL CB C 30.591 . . 167 36 37 VAL N N 120.542 . . 168 37 38 ALA H H 7.921 . . 169 37 38 ALA C C 178.782 . . 170 37 38 ALA CA C 55.469 . . 171 37 38 ALA CB C 17.745 . . 172 37 38 ALA N N 121.501 . . 173 38 39 VAL H H 7.721 . . 174 38 39 VAL C C 177.239 . . 175 38 39 VAL CA C 66.345 . . 176 38 39 VAL CB C 30.72 . . 177 38 39 VAL N N 115.813 . . 178 39 40 LEU H H 7.734 . . 179 39 40 LEU C C 178.644 . . 180 39 40 LEU CA C 58.044 . . 181 39 40 LEU CB C 40.862 . . 182 39 40 LEU N N 119.266 . . 183 40 41 LEU H H 8.389 . . 184 40 41 LEU C C 178.256 . . 185 40 41 LEU CA C 57.798 . . 186 40 41 LEU CB C 40.686 . . 187 40 41 LEU N N 118.047 . . 188 41 42 ALA H H 8.083 . . 189 41 42 ALA C C 179.39 . . 190 41 42 ALA CA C 55.476 . . 191 41 42 ALA CB C 18.223 . . 192 41 42 ALA N N 120.733 . . 193 42 43 VAL H H 8.08 . . 194 42 43 VAL C C 178.353 . . 195 42 43 VAL CA C 66.981 . . 196 42 43 VAL CB C 30.805 . . 197 42 43 VAL N N 116.871 . . 198 43 44 VAL H H 8.08 . . 199 43 44 VAL C C 178.353 . . 200 43 44 VAL CA C 66.981 . . 201 43 44 VAL CB C 30.805 . . 202 43 44 VAL N N 116.871 . . 203 44 45 ILE H H 8.579 . . 204 44 45 ILE C C 179.199 . . 205 44 45 ILE CA C 65.794 . . 206 44 45 ILE CB C 37.15 . . 207 44 45 ILE N N 119.266 . . 208 45 46 ALA H H 8.537 . . 209 45 46 ALA C C 179.434 . . 210 45 46 ALA CA C 54.938 . . 211 45 46 ALA CB C 18.779 . . 212 45 46 ALA N N 120.079 . . 213 46 47 CYS H H 7.795 . . 214 46 47 CYS C C 173.643 . . 215 46 47 CYS CA C 63.137 . . 216 46 47 CYS CB C 27.907 . . 217 46 47 CYS N N 113.375 . . 218 47 48 TRP H H 8.092 . . 219 47 48 TRP C C 177.171 . . 220 47 48 TRP CA C 58.876 . . 221 47 48 TRP CB C 30.949 . . 222 47 48 TRP N N 121.704 . . 223 48 49 LEU H H 7.5 . . 224 48 49 LEU C C 176.609 . . 225 48 49 LEU CA C 54.863 . . 226 48 49 LEU CB C 43.615 . . 227 48 49 LEU N N 116.016 . . 228 49 50 ASP H H 8.829 . . 229 49 50 ASP C C 175.218 . . 230 49 50 ASP CA C 52.813 . . 231 49 50 ASP CB C 38.933 . . 232 49 50 ASP N N 122.966 . . 233 50 51 VAL H H 6.747 . . 234 50 51 VAL C C 174.907 . . 235 50 51 VAL CA C 57.962 . . 236 50 51 VAL CB C 34.555 . . 237 50 51 VAL N N 112.817 . . 238 51 52 ASP H H 7.813 . . 239 51 52 ASP C C 175.48 . . 240 51 52 ASP CA C 52.936 . . 241 51 52 ASP CB C 41.255 . . 242 51 52 ASP N N 118.491 . . 243 52 53 ALA H H 8.29 . . 244 52 53 ALA C C 179.332 . . 245 52 53 ALA CA C 55.879 . . 246 52 53 ALA CB C 18.708 . . 247 52 53 ALA N N 121.889 . . 248 53 54 CYS H H 8.07 . . 249 53 54 CYS C C 178.151 . . 250 53 54 CYS CA C 63.541 . . 251 53 54 CYS CB C 27.186 . . 252 53 54 CYS N N 115.293 . . 253 54 55 THR H H 7.574 . . 254 54 55 THR CA C 63.91 . . 255 54 55 THR N N 119.063 . . 256 70 71 LEU C C 178.557 . . 257 71 72 LEU H H 8.256 . . 258 71 72 LEU C C 179.101 . . 259 71 72 LEU CA C 57.858 . . 260 71 72 LEU N N 119.063 . . 261 72 73 ASN H H 8.88 . . 262 72 73 ASN C C 177.397 . . 263 72 73 ASN CA C 57.082 . . 264 72 73 ASN CB C 38.949 . . 265 72 73 ASN N N 117.641 . . 266 73 74 SER H H 8.521 . . 267 73 74 SER C C 177.351 . . 268 73 74 SER CA C 62.49 . . 269 73 74 SER CB C 63.366 . . 270 73 74 SER N N 116.422 . . 271 74 75 ALA H H 8.104 . . 272 74 75 ALA CA C 55.492 . . 273 74 75 ALA CB C 17.897 . . 274 74 75 ALA N N 126.512 . . 275 75 76 ILE C C 178.077 . . 276 75 76 ILE CA C 65.056 . . 277 75 76 ILE CB C 36.634 . . 278 76 77 GLU H H 8.654 . . 279 76 77 GLU C C 177.628 . . 280 76 77 GLU CA C 60.031 . . 281 76 77 GLU CB C 28.98 . . 282 76 77 GLU N N 120.204 . . 283 77 78 ALA H H 7.659 . . 284 77 78 ALA C C 179.809 . . 285 77 78 ALA CA C 54.751 . . 286 77 78 ALA CB C 16.896 . . 287 77 78 ALA N N 119.764 . . 288 78 79 VAL H H 7.67 . . 289 78 79 VAL C C 177.777 . . 290 78 79 VAL CA C 66.122 . . 291 78 79 VAL CB C 30.613 . . 292 78 79 VAL N N 116.942 . . 293 79 80 VAL H H 8.197 . . 294 79 80 VAL C C 178.954 . . 295 79 80 VAL CA C 66.538 . . 296 79 80 VAL CB C 30.553 . . 297 79 80 VAL N N 119.266 . . 298 80 81 ASP H H 8.377 . . 299 80 81 ASP CA C 56.631 . . 300 80 81 ASP CB C 39.608 . . 301 80 81 ASP N N 120.854 . . 302 82 83 ILE C C 177.286 . . 303 82 83 ILE CA C 63.494 . . 304 83 84 GLY H H 7.536 . . 305 83 84 GLY C C 174.255 . . 306 83 84 GLY CA C 45.57 . . 307 83 84 GLY N N 107.686 . . 308 84 85 SER H H 8.21 . . 309 84 85 SER C C 175.48 . . 310 84 85 SER CA C 59.194 . . 311 84 85 SER CB C 63.818 . . 312 84 85 SER N N 115.813 . . 313 85 86 GLU H H 8.346 . . 314 85 86 GLU C C 176.549 . . 315 85 86 GLU CA C 56.688 . . 316 85 86 GLU CB C 29.185 . . 317 85 86 GLU N N 122.455 . . 318 86 87 TYR H H 8.18 . . 319 86 87 TYR N N 121.908 . . 320 86 87 TYR CA C 58.525 . . 321 91 92 GLY H H 7.887 . . 322 91 92 GLY C C 175.517 . . 323 91 92 GLY CA C 46.821 . . 324 91 92 GLY N N 108.702 . . 325 92 93 ARG H H 7.785 . . 326 92 93 ARG C C 178.2 . . 327 92 93 ARG CA C 58.921 . . 328 92 93 ARG CB C 29.512 . . 329 92 93 ARG N N 121.551 . . 330 93 94 ALA H H 7.857 . . 331 93 94 ALA C C 179.67 . . 332 93 94 ALA CA C 55.687 . . 333 93 94 ALA CB C 18.222 . . 334 93 94 ALA N N 120.485 . . 335 94 95 LYS H H 7.505 . . 336 94 95 LYS C C 180.009 . . 337 94 95 LYS CA C 59.397 . . 338 94 95 LYS CB C 31.524 . . 339 94 95 LYS N N 115.406 . . 340 95 96 ASP H H 8.473 . . 341 95 96 ASP C C 179.465 . . 342 95 96 ASP CA C 57.396 . . 343 95 96 ASP CB C 39.819 . . 344 95 96 ASP N N 121.908 . . 345 96 97 MET H H 8.274 . . 346 96 97 MET C C 178.431 . . 347 96 97 MET CA C 58.507 . . 348 96 97 MET CB C 32.019 . . 349 96 97 MET N N 120.079 . . 350 97 98 GLY H H 8.007 . . 351 97 98 GLY C C 176.247 . . 352 97 98 GLY CA C 47.186 . . 353 97 98 GLY N N 106.597 . . 354 98 99 SER H H 8.047 . . 355 98 99 SER C C 177.739 . . 356 98 99 SER CA C 61.918 . . 357 98 99 SER CB C 62.877 . . 358 98 99 SER N N 115.406 . . 359 99 100 ALA H H 7.97 . . 360 99 100 ALA C C 178.622 . . 361 99 100 ALA CA C 54.82 . . 362 99 100 ALA CB C 17.2 . . 363 99 100 ALA N N 125.147 . . 364 100 101 ALA H H 7.762 . . 365 100 101 ALA C C 179.414 . . 366 100 101 ALA CA C 55.491 . . 367 100 101 ALA CB C 17.316 . . 368 100 101 ALA N N 121.053 . . 369 101 102 VAL H H 7.454 . . 370 101 102 VAL C C 177.813 . . 371 101 102 VAL CA C 66.499 . . 372 101 102 VAL CB C 30.888 . . 373 101 102 VAL N N 117.628 . . 374 102 103 LEU H H 7.758 . . 375 102 103 LEU CA C 58.207 . . 376 102 103 LEU CB C 40.331 . . 377 102 103 LEU N N 119.876 . . 378 110 111 ILE C C 175.798 . . 379 110 111 ILE CA C 62.475 . . 380 111 112 THR H H 8.227 . . 381 111 112 THR CA C 62.854 . . 382 111 112 THR CB C 69.625 . . 383 111 112 THR N N 116.016 . . 384 113 114 CYS H H 8.725 . . 385 113 114 CYS C C 176.583 . . 386 113 114 CYS CA C 63.365 . . 387 113 114 CYS CB C 26.8 . . 388 113 114 CYS N N 116.014 . . 389 114 115 ILE H H 7.926 . . 390 114 115 ILE C C 179.178 . . 391 114 115 ILE CA C 67.281 . . 392 114 115 ILE N N 118.251 . . 393 115 116 LEU H H 7.965 . . 394 115 116 LEU C C 180 . . 395 115 116 LEU CA C 57.707 . . 396 115 116 LEU N N 118.86 . . 397 116 117 LEU H H 8.486 . . 398 116 117 LEU C C 178.966 . . 399 116 117 LEU CA C 56.892 . . 400 116 117 LEU CB C 40.288 . . 401 116 117 LEU N N 117.641 . . 402 117 118 TRP H H 8.334 . . 403 117 118 TRP C C 178.701 . . 404 117 118 TRP CA C 60.638 . . 405 117 118 TRP CB C 29.441 . . 406 117 118 TRP N N 122.553 . . 407 118 119 SER H H 7.923 . . 408 118 119 SER C C 175.869 . . 409 118 119 SER CA C 60.648 . . 410 118 119 SER CB C 63.091 . . 411 118 119 SER N N 110.734 . . 412 119 120 HIS H H 7.695 . . 413 119 120 HIS C C 175.881 . . 414 119 120 HIS CA C 58.268 . . 415 119 120 HIS CB C 29.968 . . 416 119 120 HIS N N 118.657 . . 417 120 121 PHE H H 8.01 . . 418 120 121 PHE C C 175.104 . . 419 120 121 PHE CA C 58.148 . . 420 120 121 PHE CB C 39.743 . . 421 120 121 PHE N N 115.629 . . 422 121 122 GLY H H 7.608 . . 423 121 122 GLY CA C 46.067 . . 424 121 122 GLY N N 114.308 . . stop_ save_