data_25552 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; STIL binding to Polo-box 3 of PLK4 regulates centriole duplication - NMR solution structure of human Polo-box 3 ; _BMRB_accession_number 25552 _BMRB_flat_file_name bmr25552.str _Entry_type original _Submission_date 2015-03-24 _Accession_date 2015-04-02 _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 Boehm Raphael . . 2 Arquint Christian . . 3 Gabryjonczyk Anna-Maria . . 4 Imseng Stefan . . 5 Sauer Evelyn . . 6 Nigg Erich . . 7 Maier Timm . . 8 Hiller Sebastian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 118 "13C chemical shifts" 266 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-07 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26547 'STIL binding to the Polo-box 3 of PLK4 regulates centriole duplication - Backbone assignment of human Polo-box 3 bound to STIL' stop_ _Original_release_date 2015-08-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; STIL binding to Polo-box 3 of PLK4 regulates centriole duplication. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26188084 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Arquint Christian . . 2 Gabryjonczyk Anna-Maria . . 3 Imseng Stefan . . 4 Boehm Raphael . . 5 Sauer Evelyn . . 6 Hiller Sebastian . . 7 Nigg Erich . . 8 Maier Timm . . stop_ _Journal_abbreviation eLife _Journal_name_full eLife _Journal_volume 4 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PLK4-PB3 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 9629.920 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; GSAQLLKSVFVKNVGWATQL TSGAVWVQFNDGSQLVVQAG VSSISYTSPNGQTTRYGENE KLPDYIKQKLQCLSSILLMF SNPTPNFH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 883 GLY 2 884 SER 3 885 ALA 4 886 GLN 5 887 LEU 6 888 LEU 7 889 LYS 8 890 SER 9 891 VAL 10 892 PHE 11 893 VAL 12 894 LYS 13 895 ASN 14 896 VAL 15 897 GLY 16 898 TRP 17 899 ALA 18 900 THR 19 901 GLN 20 902 LEU 21 903 THR 22 904 SER 23 905 GLY 24 906 ALA 25 907 VAL 26 908 TRP 27 909 VAL 28 910 GLN 29 911 PHE 30 912 ASN 31 913 ASP 32 914 GLY 33 915 SER 34 916 GLN 35 917 LEU 36 918 VAL 37 919 VAL 38 920 GLN 39 921 ALA 40 922 GLY 41 923 VAL 42 924 SER 43 925 SER 44 926 ILE 45 927 SER 46 928 TYR 47 929 THR 48 930 SER 49 931 PRO 50 932 ASN 51 933 GLY 52 934 GLN 53 935 THR 54 936 THR 55 937 ARG 56 938 TYR 57 939 GLY 58 940 GLU 59 941 ASN 60 942 GLU 61 943 LYS 62 944 LEU 63 945 PRO 64 946 ASP 65 947 TYR 66 948 ILE 67 949 LYS 68 950 GLN 69 951 LYS 70 952 LEU 71 953 GLN 72 954 CYS 73 955 LEU 74 956 SER 75 957 SER 76 958 ILE 77 959 LEU 78 960 LEU 79 961 MET 80 962 PHE 81 963 SER 82 964 ASN 83 965 PRO 84 966 THR 85 967 PRO 86 968 ASN 87 969 PHE 88 970 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 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 26547 PLK4-PB3 100.00 88 100.00 100.00 2.66e-56 PDB 2N19 "Stil Binding To The Polo-box Domain 3 Of Plk4 Regulates Centriole Duplication" 100.00 88 100.00 100.00 2.66e-56 PDB 4YYP "Crystal Structure Of Human Plk4-pb3 In Complex With Stil-cc" 98.86 87 100.00 100.00 1.42e-55 DBJ BAB24599 "unnamed protein product [Mus musculus]" 97.73 535 97.67 100.00 1.12e-49 DBJ BAB69958 "Sak [Homo sapiens]" 98.86 970 100.00 100.00 7.35e-51 DBJ BAE02419 "unnamed protein product [Macaca fascicularis]" 98.86 575 97.70 98.85 8.69e-50 DBJ BAE23231 "unnamed protein product [Mus musculus]" 97.73 925 97.67 100.00 9.05e-49 DBJ BAE23367 "unnamed protein product [Mus musculus]" 97.73 925 97.67 100.00 9.05e-49 EMBL CAA73575 "serine/threonine protein kinase [Homo sapiens]" 98.86 970 100.00 100.00 6.59e-51 EMBL CAH91413 "hypothetical protein [Pongo abelii]" 98.86 970 97.70 98.85 1.40e-49 GB AAC37648 "serine/threonine kinase [Mus musculus]" 97.73 925 97.67 100.00 8.02e-49 GB AAH26785 "Polo-like kinase 4 (Drosophila) [Mus musculus]" 97.73 925 97.67 100.00 8.87e-49 GB AAH36023 "Polo-like kinase 4 (Drosophila) [Homo sapiens]" 98.86 970 100.00 100.00 6.72e-51 GB AAH57940 "Plk4 protein [Mus musculus]" 97.73 898 97.67 100.00 7.72e-49 GB AAX43264 "polo-like kinase 4 [synthetic construct]" 98.86 971 100.00 100.00 7.39e-51 REF NP_001153257 "serine/threonine-protein kinase PLK4 [Pongo abelii]" 98.86 970 97.70 98.85 1.40e-49 REF NP_001177728 "serine/threonine-protein kinase PLK4 isoform 2 [Homo sapiens]" 98.86 938 100.00 100.00 6.62e-51 REF NP_001177730 "serine/threonine-protein kinase PLK4 isoform 3 [Homo sapiens]" 98.86 929 100.00 100.00 5.88e-51 REF NP_035625 "serine/threonine-protein kinase PLK4 isoform 1 [Mus musculus]" 97.73 925 97.67 100.00 9.05e-49 REF NP_055079 "serine/threonine-protein kinase PLK4 isoform 1 [Homo sapiens]" 98.86 970 100.00 100.00 6.72e-51 SP O00444 "RecName: Full=Serine/threonine-protein kinase PLK4; AltName: Full=Polo-like kinase 4; Short=PLK-4; AltName: Full=Serine/threoni" 98.86 970 100.00 100.00 6.72e-51 SP Q5R9Z7 "RecName: Full=Serine/threonine-protein kinase PLK4; AltName: Full=Polo-like kinase 4; Short=PLK-4; AltName: Full=Serine/threoni" 98.86 970 97.70 98.85 1.40e-49 SP Q64702 "RecName: Full=Serine/threonine-protein kinase PLK4; AltName: Full=Polo-like kinase 4; Short=PLK-4; AltName: Full=Serine/threoni" 97.73 925 97.67 100.00 9.05e-49 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 $entity 'recombinant technology' . Escherichia coli . pETG-30A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Deuterated-triple_labelled_PB3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . uM 0.6 1.2 '[U-2H; U-13C; U-15N]' MOPS 20 mM . . 'natural abundance' 'sodium chloride' 30 mM . . 'natural abundance' TCEP 2 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . [U-2H] stop_ save_ save_ILV_PB3_NOESY-type _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . uM 0.6 1.2 '[U-2H; U-15N; ILV(methyl)-13C,1H]' MOPS 20 mM . . 'natural abundance' 'sodium chloride' 30 mM . . 'natural abundance' TCEP 2 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . [U-2H] stop_ save_ save_ILV_PB3_TOCSY-type _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.2 uM '[U-2H; U-13C; U-15N; ILV(methyl)-1H]' MOPS 20 mM 'natural abundance' 'sodium chloride' 30 mM 'natural abundance' TCEP 2 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ save_Deuterated-15N_PB3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.6 uM '[U-2H; U-15N]' MOPS 20 mM 'natural abundance' 'sodium chloride' 30 mM 'natural abundance' TCEP 2 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Deuterated-triple_labelled_PB3 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Deuterated-triple_labelled_PB3 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Deuterated-triple_labelled_PB3 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Deuterated-triple_labelled_PB3 save_ save_3D_HNCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $Deuterated-triple_labelled_PB3 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $ILV_PB3_NOESY-type save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $ILV_PB3_NOESY-type save_ save_3D_(H)C(CC)-TOCSY-(CO)-15N-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CC)-TOCSY-(CO)-15N-HSQC' _Sample_label $ILV_PB3_TOCSY-type save_ save_3D_H(C)(CC)-TOCSY-(CO)-15N-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)(CC)-TOCSY-(CO)-15N-HSQC' _Sample_label $ILV_PB3_TOCSY-type save_ save_15N-filtered_BPP-LED_NMR_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-filtered BPP-LED NMR' _Sample_label $Deuterated-15N_PB3 save_ save_15N-{1H}-Heteronuclear_NOE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-{1H}-Heteronuclear NOE' _Sample_label $Deuterated-15N_PB3 save_ save_2D_1H-13C_HSQC_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $ILV_PB3_TOCSY-type 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' 30 . mM pH 7 . pH pressure 1 . atm temperature 293.15 . 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_PB3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' stop_ loop_ _Sample_label $Deuterated-triple_labelled_PB3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 1 886 4 GLN H H 8.23359 0.02 1 2 886 4 GLN C C 175.229 0.3 1 3 886 4 GLN CA C 54.844 0.3 1 4 886 4 GLN CB C 28.581 0.3 1 5 886 4 GLN N N 119.9055 0.3 1 6 887 5 LEU H H 8.10259 0.02 1 7 887 5 LEU HD1 H 0.65059 0.02 2 8 887 5 LEU HD2 H 0.58159 0.02 2 9 887 5 LEU C C 176.705 0.3 1 10 887 5 LEU CA C 54.536 0.3 1 11 887 5 LEU CB C 40.846 0.3 1 12 887 5 LEU CD1 C 24.775 0.3 2 13 887 5 LEU CD2 C 23.358 0.3 2 14 887 5 LEU N N 123.2825 0.3 1 15 888 6 LEU H H 8.03159 0.02 1 16 888 6 LEU HD1 H 0.72459 0.02 2 17 888 6 LEU HD2 H 0.76759 0.02 2 18 888 6 LEU C C 176.48 0.3 1 19 888 6 LEU CA C 54.323 0.3 1 20 888 6 LEU CB C 40.846 0.3 1 21 888 6 LEU CD1 C 22.942 0.3 2 22 888 6 LEU CD2 C 25.129 0.3 2 23 888 6 LEU N N 123.1005 0.3 1 24 889 7 LYS H H 8.07359 0.02 1 25 889 7 LYS C C 174.79 0.3 1 26 889 7 LYS CA C 55.746 0.3 1 27 889 7 LYS CB C 32.355 0.3 1 28 889 7 LYS N N 121.5305 0.3 1 29 890 8 SER H H 8.30759 0.02 1 30 890 8 SER C C 174.401 0.3 1 31 890 8 SER CA C 57.438 0.3 1 32 890 8 SER CB C 64.62 0.3 1 33 890 8 SER N N 119.1105 0.3 1 34 891 9 VAL H H 9.61859 0.02 1 35 891 9 VAL HG1 H 0.79859 0.02 2 36 891 9 VAL HG2 H 0.79359 0.02 2 37 891 9 VAL C C 172.834 0.3 1 38 891 9 VAL CA C 59.647 0.3 1 39 891 9 VAL CB C 34.495 0.3 1 40 891 9 VAL CG1 C 20.136 0.3 2 41 891 9 VAL CG2 C 21.079 0.3 2 42 891 9 VAL N N 123.8845 0.3 1 43 892 10 PHE H H 8.40359 0.02 1 44 892 10 PHE C C 174.213 0.3 1 45 892 10 PHE CA C 56.197 0.3 1 46 892 10 PHE CB C 38.141 0.3 1 47 892 10 PHE N N 125.7235 0.3 1 48 893 11 VAL H H 8.27359 0.02 1 49 893 11 VAL HG1 H 0.51359 0.02 2 50 893 11 VAL HG2 H 0.56759 0.02 2 51 893 11 VAL C C 173.975 0.3 1 52 893 11 VAL CA C 59.914 0.3 1 53 893 11 VAL CB C 30.978 0.3 1 54 893 11 VAL CG1 C 20.071 0.3 2 55 893 11 VAL CG2 C 20.623 0.3 2 56 893 11 VAL N N 130.2135 0.3 1 57 894 12 LYS H H 8.09959 0.02 1 58 894 12 LYS C C 176.068 0.3 1 59 894 12 LYS CA C 57.841 0.3 1 60 894 12 LYS CB C 30.908 0.3 1 61 894 12 LYS N N 128.2925 0.3 1 62 895 13 ASN H H 8.42459 0.02 1 63 895 13 ASN C C 173.837 0.3 1 64 895 13 ASN CA C 54.731 0.3 1 65 895 13 ASN CB C 36.946 0.3 1 66 895 13 ASN N N 115.9185 0.3 1 67 896 14 VAL H H 8.08759 0.02 1 68 896 14 VAL HG1 H 0.69559 0.02 2 69 896 14 VAL HG2 H 0.75659 0.02 2 70 896 14 VAL C C 174.815 0.3 1 71 896 14 VAL CA C 64.168 0.3 1 72 896 14 VAL CB C 33.361 0.3 1 73 896 14 VAL CG1 C 20.899 0.3 2 74 896 14 VAL CG2 C 21.2 0.3 2 75 896 14 VAL N N 120.1705 0.3 1 76 897 15 GLY H H 7.98459 0.02 1 77 897 15 GLY C C 170.039 0.3 1 78 897 15 GLY CA C 44.768 0.3 1 79 897 15 GLY N N 107.8175 0.3 1 80 898 16 TRP H H 8.28559 0.02 1 81 898 16 TRP HE1 H 9.56859 0.02 1 82 898 16 TRP C C 173.85 0.3 1 83 898 16 TRP CA C 55.445 0.3 1 84 898 16 TRP CB C 30.153 0.3 1 85 898 16 TRP N N 121.0355 0.3 1 86 898 16 TRP NE1 N 130.8735 0.3 1 87 899 17 ALA H H 9.40559 0.02 1 88 899 17 ALA C C 175.68 0.3 1 89 899 17 ALA CA C 49.753 0.3 1 90 899 17 ALA CB C 21.531 0.3 1 91 899 17 ALA N N 123.9345 0.3 1 92 900 18 THR H H 9.05259 0.02 1 93 900 18 THR C C 172.91 0.3 1 94 900 18 THR CA C 61.085 0.3 1 95 900 18 THR CB C 71.161 0.3 1 96 900 18 THR N N 119.6315 0.3 1 97 901 19 GLN H H 8.58959 0.02 1 98 901 19 GLN C C 174.552 0.3 1 99 901 19 GLN CA C 54.581 0.3 1 100 901 19 GLN CB C 28.329 0.3 1 101 901 19 GLN N N 127.7515 0.3 1 102 902 20 LEU H H 8.75559 0.02 1 103 902 20 LEU HD1 H 0.66459 0.02 2 104 902 20 LEU HD2 H 0.76659 0.02 2 105 902 20 LEU C C 179.464 0.3 1 106 902 20 LEU CA C 53.453 0.3 1 107 902 20 LEU CB C 41.16 0.3 1 108 902 20 LEU CD1 C 25.185 0.3 2 109 902 20 LEU CD2 C 22.612 0.3 2 110 902 20 LEU N N 126.8145 0.3 1 111 903 21 THR H H 8.65559 0.02 1 112 903 21 THR CA C 64.448 0.3 1 113 903 21 THR CB C 68.056 0.3 1 114 903 21 THR N N 114.8775 0.3 1 115 904 22 SER H H 7.59259 0.02 1 116 904 22 SER C C 175.241 0.3 1 117 904 22 SER CA C 57.847 0.3 1 118 904 22 SER CB C 63.234 0.3 1 119 904 22 SER N N 113.1145 0.3 1 120 905 23 GLY H H 8.07859 0.02 1 121 905 23 GLY C C 173.724 0.3 1 122 905 23 GLY CA C 44.166 0.3 1 123 905 23 GLY N N 110.7435 0.3 1 124 906 24 ALA H H 7.32459 0.02 1 125 906 24 ALA C C 174.84 0.3 1 126 906 24 ALA CA C 51.31 0.3 1 127 906 24 ALA CB C 18.832 0.3 1 128 906 24 ALA N N 123.2275 0.3 1 129 907 25 VAL H H 8.62459 0.02 1 130 907 25 VAL HG1 H 0.77159 0.02 2 131 907 25 VAL HG2 H 0.64559 0.02 2 132 907 25 VAL C C 173.173 0.3 1 133 907 25 VAL CA C 60.784 0.3 1 134 907 25 VAL CB C 33.11 0.3 1 135 907 25 VAL CG1 C 21.846 0.3 2 136 907 25 VAL CG2 C 20.953 0.3 2 137 907 25 VAL N N 119.5105 0.3 1 138 908 26 TRP H H 9.21759 0.02 1 139 908 26 TRP HE1 H 10.38959 0.02 1 140 908 26 TRP C C 174.571 0.3 1 141 908 26 TRP CA C 52.448 0.3 1 142 908 26 TRP CB C 30.216 0.3 1 143 908 26 TRP N N 129.6025 0.3 1 144 908 26 TRP NE1 N 129.2165 0.3 1 145 909 27 VAL H H 9.79859 0.02 1 146 909 27 VAL HG1 H -0.38941 0.02 2 147 909 27 VAL HG2 H 0.59459 0.02 2 148 909 27 VAL C C 173.937 0.3 1 149 909 27 VAL CA C 59.936 0.3 1 150 909 27 VAL CB C 31.914 0.3 1 151 909 27 VAL CG1 C 19.555 0.3 2 152 909 27 VAL CG2 C 20.9 0.3 2 153 909 27 VAL N N 130.2705 0.3 1 154 910 28 GLN H H 8.50259 0.02 1 155 910 28 GLN C C 175.204 0.3 1 156 910 28 GLN CA C 52.626 0.3 1 157 910 28 GLN CB C 28.581 0.3 1 158 910 28 GLN N N 127.2825 0.3 1 159 911 29 PHE H H 8.72259 0.02 1 160 911 29 PHE C C 179.202 0.3 1 161 911 29 PHE CA C 59.431 0.3 1 162 911 29 PHE CB C 39.588 0.3 1 163 911 29 PHE N N 121.5305 0.3 1 164 912 30 ASN H H 8.71459 0.02 1 165 912 30 ASN C C 174.376 0.3 1 166 912 30 ASN CA C 54.13 0.3 1 167 912 30 ASN CB C 36.82 0.3 1 168 912 30 ASN N N 120.173 0.3 1 169 913 31 ASP H H 7.45059 0.02 1 170 913 31 ASP C C 176.505 0.3 1 171 913 31 ASP CA C 52.024 0.3 1 172 913 31 ASP CB C 39.246 0.3 1 173 913 31 ASP N N 115.1315 0.3 1 174 914 32 GLY H H 7.44759 0.02 1 175 914 32 GLY C C 174.1 0.3 1 176 914 32 GLY CA C 44.091 0.3 1 177 914 32 GLY N N 108.2205 0.3 1 178 915 33 SER H H 8.13759 0.02 1 179 915 33 SER C C 172.935 0.3 1 180 915 33 SER CA C 57.739 0.3 1 181 915 33 SER CB C 64.935 0.3 1 182 915 33 SER N N 118.2565 0.3 1 183 916 34 GLN H H 8.77959 0.02 1 184 916 34 GLN C C 174.321 0.3 1 185 916 34 GLN CA C 54.023 0.3 1 186 916 34 GLN CB C 34.116 0.3 1 187 916 34 GLN N N 114.6505 0.3 1 188 917 35 LEU H H 9.09059 0.02 1 189 917 35 LEU HD1 H 1.01059 0.02 2 190 917 35 LEU HD2 H 1.02759 0.02 2 191 917 35 LEU C C 175.254 0.3 1 192 917 35 LEU CA C 53.265 0.3 1 193 917 35 LEU CB C 47.725 0.3 1 194 917 35 LEU CD1 C 26.651 0.3 2 195 917 35 LEU CD2 C 25.639 0.3 2 196 917 35 LEU N N 120.3055 0.3 1 197 918 36 VAL H H 8.99059 0.02 1 198 918 36 VAL HG1 H 0.69559 0.02 2 199 918 36 VAL HG2 H 0.82859 0.02 2 200 918 36 VAL C C 175.931 0.3 1 201 918 36 VAL CA C 61.348 0.3 1 202 918 36 VAL CB C 32.984 0.3 1 203 918 36 VAL CG1 C 21.332 0.3 2 204 918 36 VAL CG2 C 21.51 0.3 2 205 918 36 VAL N N 122.9585 0.3 1 206 919 37 VAL H H 9.19359 0.02 1 207 919 37 VAL HG1 H 0.97959 0.02 2 208 919 37 VAL HG2 H 0.90559 0.02 2 209 919 37 VAL C C 174.539 0.3 1 210 919 37 VAL CA C 59.619 0.3 1 211 919 37 VAL CB C 33.047 0.3 1 212 919 37 VAL CG1 C 21.14 0.3 2 213 919 37 VAL CG2 C 20.589 0.3 2 214 919 37 VAL N N 127.4745 0.3 1 215 920 38 GLN H H 8.66159 0.02 1 216 920 38 GLN C C 174.802 0.3 1 217 920 38 GLN CA C 54.589 0.3 1 218 920 38 GLN CB C 28.895 0.3 1 219 920 38 GLN N N 125.1755 0.3 1 220 921 39 ALA H H 8.59759 0.02 1 221 921 39 ALA C C 178.827 0.3 1 222 921 39 ALA CA C 52.776 0.3 1 223 921 39 ALA CB C 12.926 0.3 1 224 921 39 ALA N N 126.1515 0.3 1 225 922 40 GLY H H 8.79359 0.02 1 226 922 40 GLY C C 173.872 0.3 1 227 922 40 GLY CA C 45.031 0.3 1 228 922 40 GLY N N 111.4055 0.3 1 229 923 41 VAL H H 7.99259 0.02 1 230 923 41 VAL HG1 H 0.90459 0.02 2 231 923 41 VAL HG2 H 0.74359 0.02 2 232 923 41 VAL C C 175.944 0.3 1 233 923 41 VAL CA C 61.16 0.3 1 234 923 41 VAL CB C 30.845 0.3 1 235 923 41 VAL CG1 C 21.971 0.3 2 236 923 41 VAL CG2 C 20.527 0.3 2 237 923 41 VAL N N 119.2435 0.3 1 238 924 42 SER H H 8.11659 0.02 1 239 924 42 SER CA C 58.439 0.3 1 240 924 42 SER CB C 62.333 0.3 1 241 924 42 SER N N 118.0245 0.3 1 242 925 43 SER H H 7.42259 0.02 1 243 925 43 SER C C 173.511 0.3 1 244 925 43 SER CA C 57.278 0.3 1 245 925 43 SER CB C 63.606 0.3 1 246 925 43 SER N N 114.3045 0.3 1 247 926 44 ILE H H 8.69159 0.02 1 248 926 44 ILE HD1 H 0.76659 0.02 1 249 926 44 ILE C C 174.903 0.3 1 250 926 44 ILE CA C 59.393 0.3 1 251 926 44 ILE CB C 41.286 0.3 1 252 926 44 ILE CD1 C 14.461 0.3 1 253 926 44 ILE N N 121.2265 0.3 1 254 927 45 SER H H 8.53359 0.02 1 255 927 45 SER C C 173.173 0.3 1 256 927 45 SER CA C 56.536 0.3 1 257 927 45 SER CB C 63.677 0.3 1 258 927 45 SER N N 119.109 0.3 1 259 928 46 TYR H H 9.43059 0.02 1 260 928 46 TYR C C 173.649 0.3 1 261 928 46 TYR CA C 56.043 0.3 1 262 928 46 TYR CB C 41.786 0.3 1 263 928 46 TYR N N 129.6055 0.3 1 264 929 47 THR H H 8.81359 0.02 1 265 929 47 THR C C 173.098 0.3 1 266 929 47 THR CA C 60.258 0.3 1 267 929 47 THR CB C 69.652 0.3 1 268 929 47 THR N N 125.6005 0.3 1 269 930 48 SER H H 8.70759 0.02 1 270 930 48 SER C C 174.233 0.3 1 271 930 48 SER CA C 56.31 0.3 1 272 930 48 SER CB C 62.167 0.3 1 273 930 48 SER N N 122.4335 0.3 1 274 933 51 GLY H H 8.10859 0.02 1 275 933 51 GLY C C 174.075 0.3 1 276 933 51 GLY CA C 45.144 0.3 1 277 933 51 GLY N N 108.0995 0.3 1 278 934 52 GLN H H 7.58359 0.02 1 279 934 52 GLN C C 176.244 0.3 1 280 934 52 GLN CA C 54.994 0.3 1 281 934 52 GLN CB C 28.078 0.3 1 282 934 52 GLN N N 120.5735 0.3 1 283 935 53 THR H H 9.22459 0.02 1 284 935 53 THR C C 174.314 0.3 1 285 935 53 THR CA C 61.696 0.3 1 286 935 53 THR CB C 69.337 0.3 1 287 935 53 THR N N 127.7445 0.3 1 288 936 54 THR H H 9.56859 0.02 1 289 936 54 THR C C 171.506 0.3 1 290 936 54 THR CA C 61.356 0.3 1 291 936 54 THR CB C 70.92 0.3 1 292 936 54 THR N N 124.6235 0.3 1 293 937 55 ARG H H 8.42559 0.02 1 294 937 55 ARG C C 174.845 0.3 1 295 937 55 ARG CA C 54.037 0.3 1 296 937 55 ARG CB C 30.594 0.3 1 297 937 55 ARG N N 126.0185 0.3 1 298 938 56 TYR H H 8.95859 0.02 1 299 938 56 TYR C C 175.831 0.3 1 300 938 56 TYR CA C 56.761 0.3 1 301 938 56 TYR CB C 40.343 0.3 1 302 938 56 TYR N N 123.2295 0.3 1 303 939 57 GLY H H 9.17659 0.02 1 304 939 57 GLY C C 174.258 0.3 1 305 939 57 GLY CA C 43.355 0.3 1 306 939 57 GLY N N 111.9205 0.3 1 307 940 58 GLU H H 8.41859 0.02 1 308 940 58 GLU C C 176.892 0.3 1 309 940 58 GLU CA C 57.588 0.3 1 310 940 58 GLU CB C 28.581 0.3 1 311 940 58 GLU N N 120.0365 0.3 1 312 941 59 ASN H H 8.78559 0.02 1 313 941 59 ASN C C 174.633 0.3 1 314 941 59 ASN CA C 53.25 0.3 1 315 941 59 ASN CB C 37.324 0.3 1 316 941 59 ASN N N 116.7205 0.3 1 317 942 60 GLU H H 7.54359 0.02 1 318 942 60 GLU C C 175.619 0.3 1 319 942 60 GLU CA C 55.784 0.3 1 320 942 60 GLU CB C 30.216 0.3 1 321 942 60 GLU N N 120.1825 0.3 1 322 943 61 LYS H H 8.47259 0.02 1 323 943 61 LYS C C 176.019 0.3 1 324 943 61 LYS CA C 55.671 0.3 1 325 943 61 LYS CB C 30.971 0.3 1 326 943 61 LYS N N 123.6275 0.3 1 327 944 62 LEU H H 8.29259 0.02 1 328 944 62 LEU HD1 H 0.47059 0.02 2 329 944 62 LEU HD2 H 0.18059 0.02 2 330 944 62 LEU C C 174.883 0.3 1 331 944 62 LEU CA C 51.197 0.3 1 332 944 62 LEU CB C 41.475 0.3 1 333 944 62 LEU CD1 C 25.392 0.3 2 334 944 62 LEU CD2 C 23.051 0.3 2 335 944 62 LEU N N 126.6085 0.3 1 336 947 65 TYR H H 7.88359 0.02 1 337 947 65 TYR C C 177.379 0.3 1 338 947 65 TYR CA C 58.771 0.3 1 339 947 65 TYR CB C 35.185 0.3 1 340 947 65 TYR N N 114.6065 0.3 1 341 948 66 ILE H H 6.24759 0.02 1 342 948 66 ILE HD1 H 0.05359 0.02 1 343 948 66 ILE C C 176.83 0.3 1 344 948 66 ILE CA C 62.439 0.3 1 345 948 66 ILE CB C 35.248 0.3 1 346 948 66 ILE CD1 C 11.844 0.3 1 347 948 66 ILE N N 121.3705 0.3 1 348 949 67 LYS H H 7.59859 0.02 1 349 949 67 LYS C C 179.127 0.3 1 350 949 67 LYS CA C 59.807 0.3 1 351 949 67 LYS CB C 30.594 0.3 1 352 949 67 LYS N N 121.1365 0.3 1 353 950 68 GLN H H 8.14059 0.02 1 354 950 68 GLN C C 178.827 0.3 1 355 950 68 GLN CA C 58.115 0.3 1 356 950 68 GLN CB C 27.009 0.3 1 357 950 68 GLN N N 116.2045 0.3 1 358 951 69 LYS H H 6.93259 0.02 1 359 951 69 LYS C C 177.941 0.3 1 360 951 69 LYS CA C 58.34 0.3 1 361 951 69 LYS CB C 31.286 0.3 1 362 951 69 LYS N N 119.7675 0.3 1 363 952 70 LEU H H 8.02359 0.02 1 364 952 70 LEU HD1 H 0.70659 0.02 2 365 952 70 LEU HD2 H 0.73359 0.02 2 366 952 70 LEU C C 179.726 0.3 1 367 952 70 LEU CA C 56.536 0.3 1 368 952 70 LEU CB C 40.28 0.3 1 369 952 70 LEU CD1 C 25.386 0.3 2 370 952 70 LEU CD2 C 23.664 0.3 2 371 952 70 LEU N N 117.6555 0.3 1 372 953 71 GLN H H 7.86759 0.02 1 373 953 71 GLN C C 178.34 0.3 1 374 953 71 GLN CA C 58.074 0.3 1 375 953 71 GLN CB C 26.883 0.3 1 376 953 71 GLN N N 119.5065 0.3 1 377 954 72 CYS H H 7.56259 0.02 1 378 954 72 CYS C C 175.831 0.3 1 379 954 72 CYS CA C 59.619 0.3 1 380 954 72 CYS CB C 26.443 0.3 1 381 954 72 CYS N N 115.7865 0.3 1 382 955 73 LEU H H 7.65359 0.02 1 383 955 73 LEU HD1 H 0.83459 0.02 2 384 955 73 LEU HD2 H 0.74759 0.02 2 385 955 73 LEU C C 177.504 0.3 1 386 955 73 LEU CA C 55.408 0.3 1 387 955 73 LEU CB C 40.783 0.3 1 388 955 73 LEU CD1 C 25.379 0.3 2 389 955 73 LEU CD2 C 23.74 0.3 2 390 955 73 LEU N N 120.5665 0.3 1 391 956 74 SER H H 7.87459 0.02 1 392 956 74 SER CA C 61.79 0.3 1 393 956 74 SER N N 115.2525 0.3 1 394 957 75 SER H H 8.11159 0.02 1 395 957 75 SER CA C 60.646 0.3 1 396 957 75 SER N N 115.7925 0.3 1 397 958 76 ILE H H 7.50059 0.02 1 398 958 76 ILE HD1 H 0.55659 0.02 1 399 958 76 ILE C C 177.167 0.3 1 400 958 76 ILE CA C 62.928 0.3 1 401 958 76 ILE CB C 36.55 0.3 1 402 958 76 ILE CD1 C 13.195 0.3 1 403 958 76 ILE N N 123.7585 0.3 1 404 959 77 LEU H H 8.28959 0.02 1 405 959 77 LEU HD1 H 0.80959 0.02 2 406 959 77 LEU HD2 H 0.78859 0.02 2 407 959 77 LEU C C 180.05 0.3 1 408 959 77 LEU CA C 57.409 0.3 1 409 959 77 LEU CB C 39.12 0.3 1 410 959 77 LEU CD1 C 25.198 0.3 2 411 959 77 LEU CD2 C 22.03 0.3 2 412 959 77 LEU N N 118.8475 0.3 1 413 960 78 LEU H H 7.40459 0.02 1 414 960 78 LEU HD1 H 0.82359 0.02 2 415 960 78 LEU HD2 H 0.79659 0.02 2 416 960 78 LEU C C 179.239 0.3 1 417 960 78 LEU CA C 56.573 0.3 1 418 960 78 LEU CB C 40.343 0.3 1 419 960 78 LEU CD1 C 24.461 0.3 2 420 960 78 LEU CD2 C 23.366 0.3 2 421 960 78 LEU N N 118.7805 0.3 1 422 961 79 MET H H 7.62259 0.02 1 423 961 79 MET C C 177.614 0.3 1 424 961 79 MET CA C 57.4 0.3 1 425 961 79 MET CB C 30.908 0.3 1 426 961 79 MET N N 119.1115 0.3 1 427 962 80 PHE H H 7.57159 0.02 1 428 962 80 PHE C C 176.029 0.3 1 429 962 80 PHE CA C 56.949 0.3 1 430 962 80 PHE CB C 37.89 0.3 1 431 962 80 PHE N N 116.6215 0.3 1 432 963 81 SER H H 7.79659 0.02 1 433 963 81 SER C C 173.807 0.3 1 434 963 81 SER CA C 58.394 0.3 1 435 963 81 SER CB C 62.922 0.3 1 436 963 81 SER N N 114.5925 0.3 1 437 964 82 ASN H H 8.10259 0.02 1 438 964 82 ASN C C 172.733 0.3 1 439 964 82 ASN CA C 50.934 0.3 1 440 964 82 ASN CB C 38.204 0.3 1 441 964 82 ASN N N 121.3525 0.3 1 442 965 83 PRO CA C 62.785 0.3 1 443 965 83 PRO CB C 30.845 0.3 1 444 966 84 THR H H 8.18059 0.02 1 445 966 84 THR C C 172.945 0.3 1 446 966 84 THR CA C 59.055 0.3 1 447 966 84 THR CB C 69.023 0.3 1 448 966 84 THR N N 116.5865 0.3 1 449 967 85 PRO CA C 62.627 0.3 1 450 967 85 PRO CB C 30.782 0.3 1 451 967 85 PRO N N 106.0565 0.3 1 452 968 86 ASN H H 8.31459 0.02 1 453 968 86 ASN C C 174.418 0.3 1 454 968 86 ASN CA C 52.3 0.3 1 455 968 86 ASN CB C 38.078 0.3 1 456 968 86 ASN N N 118.5785 0.3 1 457 969 87 PHE H H 8.00759 0.02 1 458 969 87 PHE C C 174.493 0.3 1 459 969 87 PHE CA C 57.1 0.3 1 460 969 87 PHE CB C 38.456 0.3 1 461 969 87 PHE N N 121.0375 0.3 1 462 970 88 HIS H H 7.80359 0.02 1 463 970 88 HIS C C 178.825 0.3 1 464 970 88 HIS CA C 56.837 0.3 1 465 970 88 HIS CB C 29.776 0.3 1 466 970 88 HIS N N 125.3595 0.3 1 stop_ save_