data_27429 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Distinctive phosphoinositide and Ca2+ binding properties of normal and cognitive performance-linked variant forms of KIBRA C2 domain ; _BMRB_accession_number 27429 _BMRB_flat_file_name bmr27429.str _Entry_type original _Submission_date 2018-03-19 _Accession_date 2018-03-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone resonance assignments of KIBRA C2 domain: C771A' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Posner Mareike G. . 2 Upadhyay Abhishek . . 3 Ishima Rieko . . 4 Bagby Stefan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 241 "13C chemical shifts" 241 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-13 update BMRB 'update entry citation' 2018-03-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27430 'KIBRA C2 domain: variant C771A' stop_ _Original_release_date 2018-03-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Distinctive phosphoinositide- and Ca2+-binding properties of normal and cognitive performance-linked variant forms of KIBRA C2 domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29724824 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Posner Mareike G. . 2 Upadhyay Abhishek . . 3 Ishima Rieko . . 4 Kalli Antreas C. . 5 Harris Gemma . . 6 Kremerskothen Joachim . . 7 Sansom Mark SP . 8 Crennell Susan J. . 9 Bagby Stefan . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 293 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9335 _Page_last 9344 _Year 2018 _Details . loop_ _Keyword 'Analytical ultracentrifugation' 'C2 domain' KIBRA NMR 'WWC protein family' 'X-ray crystallography' 'calcium binding' 'human cognition' 'molecular dynamics' phosphoinositide stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name KIBRA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C2 domain' $KIBRA 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_KIBRA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KIBRA _Molecular_mass 15843 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Memory and cognition' 'Organ growth control' 'Receptor trafficking' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MRGSHHHHHHGSGATRIQIA LKYDEKNKQFAILIIQLSNL SALLQQQDQKVNIRVAVLPC SESTTCLFRTRPLDASDTLV FNEVFWVSMSYPALHQKTLR VDVCTTDRSHLEECLGGAQI SLAEVARSGERSTRWYNLLS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 646 MET 2 647 ARG 3 648 GLY 4 649 SER 5 650 HIS 6 651 HIS 7 652 HIS 8 653 HIS 9 654 HIS 10 655 HIS 11 656 GLY 12 657 SER 13 658 GLY 14 659 ALA 15 660 THR 16 661 ARG 17 662 ILE 18 663 GLN 19 664 ILE 20 665 ALA 21 666 LEU 22 667 LYS 23 668 TYR 24 669 ASP 25 670 GLU 26 671 LYS 27 672 ASN 28 673 LYS 29 674 GLN 30 675 PHE 31 676 ALA 32 677 ILE 33 678 LEU 34 679 ILE 35 680 ILE 36 681 GLN 37 682 LEU 38 683 SER 39 684 ASN 40 685 LEU 41 686 SER 42 687 ALA 43 688 LEU 44 689 LEU 45 690 GLN 46 691 GLN 47 692 GLN 48 693 ASP 49 694 GLN 50 695 LYS 51 696 VAL 52 697 ASN 53 698 ILE 54 699 ARG 55 700 VAL 56 701 ALA 57 702 VAL 58 703 LEU 59 704 PRO 60 705 CYS 61 706 SER 62 707 GLU 63 708 SER 64 709 THR 65 710 THR 66 711 CYS 67 712 LEU 68 713 PHE 69 714 ARG 70 715 THR 71 716 ARG 72 717 PRO 73 718 LEU 74 719 ASP 75 720 ALA 76 721 SER 77 722 ASP 78 723 THR 79 724 LEU 80 725 VAL 81 726 PHE 82 727 ASN 83 728 GLU 84 729 VAL 85 730 PHE 86 731 TRP 87 732 VAL 88 733 SER 89 734 MET 90 735 SER 91 736 TYR 92 737 PRO 93 738 ALA 94 739 LEU 95 740 HIS 96 741 GLN 97 742 LYS 98 743 THR 99 744 LEU 100 745 ARG 101 746 VAL 102 747 ASP 103 748 VAL 104 749 CYS 105 750 THR 106 751 THR 107 752 ASP 108 753 ARG 109 754 SER 110 755 HIS 111 756 LEU 112 757 GLU 113 758 GLU 114 759 CYS 115 760 LEU 116 761 GLY 117 762 GLY 118 763 ALA 119 764 GLN 120 765 ILE 121 766 SER 122 767 LEU 123 768 ALA 124 769 GLU 125 770 VAL 126 771 ALA 127 772 ARG 128 773 SER 129 774 GLY 130 775 GLU 131 776 ARG 132 777 SER 133 778 THR 134 779 ARG 135 780 TRP 136 781 TYR 137 782 ASN 138 783 LEU 139 784 LEU 140 785 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 NCBI NP_001155133 'KIBRA isoform 1' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $KIBRA 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 $KIBRA 'recombinant technology' . Escherichia coli BL21(DE3) pQE30 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $KIBRA 0.6 mM 0.2 1.0 '[U-98% 13C; U-98% 15N]' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' MES 50 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model Unity _Field_strength 800 _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_2D_1H-15N_HSQC_NH2_only_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC NH2 only' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCACO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 0.005 M pH 6.5 0.1 pH pressure 1 . atm temperature 308 0.5 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_KIBRA_C2_C771A _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-15N HSQC NH2 only' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D H(CCO)NH' '3D HCACO' 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 'C2 domain' _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 1 658 13 GLY H H 8.300 0.001 1 2 658 13 GLY HA2 H 3.890 0.001 2 3 658 13 GLY HA3 H 3.890 0.001 2 4 658 13 GLY C C 171.630 0.011 1 5 658 13 GLY CA C 45.070 0.011 1 6 658 13 GLY N N 110.960 0.010 1 7 659 14 ALA H H 7.850 0.001 1 8 659 14 ALA HA H 4.500 0.001 1 9 659 14 ALA C C 177.040 0.011 1 10 659 14 ALA CA C 51.450 0.011 1 11 659 14 ALA N N 122.310 0.010 1 12 660 15 THR H H 8.860 0.001 1 13 660 15 THR HA H 4.600 0.001 1 14 660 15 THR C C 172.61 0.011 1 15 660 15 THR CA C 64.230 0.011 1 16 660 15 THR N N 122.940 0.010 1 17 661 16 ARG H H 8.520 0.001 1 18 661 16 ARG HA H 5.700 0.001 1 19 661 16 ARG C C 173.110 0.011 1 20 661 16 ARG CA C 54.350 0.011 1 21 661 16 ARG N N 123.370 0.010 1 22 662 17 ILE H H 9.540 0.001 1 23 662 17 ILE HA H 5.570 0.001 1 24 662 17 ILE C C 170.350 0.011 1 25 662 17 ILE CA C 58.100 0.011 1 26 662 17 ILE N N 121.050 0.010 1 27 663 18 GLN H H 8.980 0.001 1 28 663 18 GLN HA H 4.750 0.001 1 29 663 18 GLN C C 173.610 0.011 1 30 663 18 GLN CA C 53.800 0.011 1 31 663 18 GLN N N 132.060 0.010 1 32 664 19 ILE H H 8.550 0.001 1 33 664 19 ILE HA H 5.030 0.001 1 34 664 19 ILE C C 173.650 0.011 1 35 664 19 ILE CA C 59.490 0.011 1 36 664 19 ILE N N 126.960 0.010 1 37 665 20 ALA H H 9.360 0.001 1 38 665 20 ALA HA H 5.930 0.001 1 39 665 20 ALA C C 174.710 0.011 1 40 665 20 ALA CA C 49.470 0.011 1 41 665 20 ALA N N 130.680 0.010 1 42 666 21 LEU H H 8.610 0.001 1 43 666 21 LEU HA H 5.170 0.001 1 44 666 21 LEU C C 175.330 0.001 1 45 666 21 LEU CA C 53.210 0.001 1 46 666 21 LEU N N 122.580 0.010 1 47 667 22 LYS H H 8.030 0.001 1 48 667 22 LYS HA H 4.670 0.001 1 49 667 22 LYS C C 172.070 0.011 1 50 667 22 LYS CA C 56.490 0.011 1 51 667 22 LYS N N 119.920 0.010 1 52 668 23 TYR H H 9.850 0.001 1 53 668 23 TYR HA H 5.200 0.001 1 54 668 23 TYR C C 172.060 0.011 1 55 668 23 TYR CA C 58.120 0.011 1 56 668 23 TYR N N 127.990 0.010 1 57 669 24 ASP H H 8.350 0.001 1 58 669 24 ASP HA H 4.720 0.001 1 59 669 24 ASP C C 174.020 0.011 1 60 669 24 ASP CA C 51.820 0.011 1 61 669 24 ASP N N 128.850 0.010 1 62 670 25 GLU H H 8.930 0.001 1 63 670 25 GLU HA H 4.110 0.001 1 64 670 25 GLU C C 177.070 0.011 1 65 670 25 GLU CA C 58.580 0.011 1 66 670 25 GLU N N 126.410 0.010 1 67 671 26 LYS H H 8.150 0.001 1 68 671 26 LYS HA H 4.030 0.001 1 69 671 26 LYS C C 176.930 0.011 1 70 671 26 LYS CA C 59.190 0.011 1 71 671 26 LYS N N 120.360 0.010 1 72 672 27 ASN H H 7.280 0.001 1 73 672 27 ASN HA H 4.720 0.001 1 74 672 27 ASN C C 172.530 0.011 1 75 672 27 ASN CA C 52.540 0.011 1 76 672 27 ASN N N 113.500 0.010 1 77 673 28 LYS H H 7.860 0.001 1 78 673 28 LYS HA H 3.990 0.001 1 79 673 28 LYS C C 174.090 0.011 1 80 673 28 LYS CA C 56.800 0.011 1 81 673 28 LYS N N 120.840 0.010 1 82 674 29 GLN H H 7.600 0.001 1 83 674 29 GLN HA H 5.340 0.001 1 84 674 29 GLN C C 172.190 0.011 1 85 674 29 GLN CA C 54.410 0.011 1 86 674 29 GLN N N 114.680 0.010 1 87 675 30 PHE H H 9.700 0.001 1 88 675 30 PHE HA H 5.540 0.001 1 89 675 30 PHE C C 170.840 0.011 1 90 675 30 PHE CA C 54.610 0.011 1 91 675 30 PHE N N 125.690 0.010 1 92 676 31 ALA H H 8.710 0.001 1 93 676 31 ALA HA H 4.430 0.001 1 94 676 31 ALA C C 174.240 0.011 1 95 676 31 ALA CA C 50.240 0.011 1 96 676 31 ALA N N 129.900 0.010 1 97 677 32 ILE H H 8.290 0.001 1 98 677 32 ILE HA H 3.900 0.001 1 99 677 32 ILE C C 172.150 0.011 1 100 677 32 ILE CA C 59.740 0.011 1 101 677 32 ILE N N 122.260 0.010 1 102 678 33 LEU H H 8.900 0.001 1 103 678 33 LEU HA H 4.860 0.001 1 104 678 33 LEU C C 174.230 0.011 1 105 678 33 LEU CA C 53.410 0.011 1 106 678 33 LEU N N 128.410 0.010 1 107 679 34 ILE H H 9.040 0.001 1 108 679 34 ILE HA H 4.000 0.001 1 109 679 34 ILE C C 174.020 0.011 1 110 679 34 ILE CA C 58.500 0.011 1 111 679 34 ILE N N 127.000 0.010 1 112 680 35 ILE H H 8.310 0.001 1 113 680 35 ILE HA H 3.980 0.001 1 114 680 35 ILE C C 175.460 0.011 1 115 680 35 ILE CA C 65.590 0.011 1 116 680 35 ILE N N 127.660 0.010 1 117 681 36 GLN H H 7.230 0.001 1 118 681 36 GLN HA H 5.710 0.001 1 119 681 36 GLN C C 170.630 0.011 1 120 681 36 GLN CA C 54.130 0.011 1 121 681 36 GLN N N 110.500 0.010 1 122 682 37 LEU H H 9.580 0.001 1 123 682 37 LEU HA H 5.650 0.001 1 124 682 37 LEU C C 174.150 0.011 1 125 682 37 LEU CA C 53.880 0.011 1 126 682 37 LEU N N 123.670 0.010 1 127 683 38 SER H H 9.610 0.001 1 128 683 38 SER HA H 5.340 0.001 1 129 683 38 SER C C 172.510 0.011 1 130 683 38 SER CA C 56.940 0.011 1 131 683 38 SER N N 119.780 0.010 1 132 684 39 ASN H H 8.670 0.001 1 133 684 39 ASN HA H 4.850 0.001 1 134 684 39 ASN C C 176.910 0.011 1 135 684 39 ASN CA C 53.770 0.011 1 136 684 39 ASN N N 121.130 0.010 1 137 685 40 LEU H H 9.380 0.001 1 138 685 40 LEU HA H 4.220 0.001 1 139 685 40 LEU C C 176.780 0.011 1 140 685 40 LEU CA C 57.650 0.011 1 141 685 40 LEU N N 123.940 0.010 1 142 686 41 SER H H 9.110 0.001 1 143 686 41 SER HA H 4.250 0.001 1 144 686 41 SER C C 173.860 0.011 1 145 686 41 SER CA C 61.040 0.011 1 146 686 41 SER N N 113.910 0.010 1 147 687 42 ALA H H 7.170 0.001 1 148 687 42 ALA HA H 4.050 0.001 1 149 687 42 ALA C C 177.250 0.011 1 150 687 42 ALA CA C 54.400 0.011 1 151 687 42 ALA N N 123.200 0.010 1 152 688 43 LEU H H 7.680 0.001 1 153 688 43 LEU HA H 4.500 0.001 1 154 688 43 LEU C C 175.410 0.011 1 155 688 43 LEU CA C 55.020 0.011 1 156 688 43 LEU N N 116.520 0.010 1 157 689 44 LEU H H 7.790 0.001 1 158 689 44 LEU HA H 4.420 0.001 1 159 689 44 LEU C C 174.250 0.011 1 160 689 44 LEU CA C 54.440 0.011 1 161 689 44 LEU N N 120.060 0.010 1 162 690 45 GLN H H 8.590 0.001 1 163 690 45 GLN HA H 4.330 0.001 1 164 690 45 GLN C C 174.970 0.011 1 165 690 45 GLN CA C 56.430 0.011 1 166 690 45 GLN N N 123.63 0.010 1 167 691 46 GLN H H 7.640 0.001 1 168 691 46 GLN HA H 4.320 0.001 1 169 691 46 GLN C C 174.470 0.011 1 170 691 46 GLN CA C 55.800 0.011 1 171 691 46 GLN N N 119.510 0.010 1 172 692 47 GLN H H 8.450 0.001 1 173 692 47 GLN HA H 4.240 0.001 1 174 692 47 GLN C C 174.400 0.011 1 175 692 47 GLN CA C 56.100 0.011 1 176 692 47 GLN N N 121.250 0.010 1 177 693 48 ASP H H 8.460 0.001 1 178 693 48 ASP HA H 4.650 0.001 1 179 693 48 ASP C C 174.430 0.011 1 180 693 48 ASP CA C 54.080 0.011 1 181 693 48 ASP N N 119.300 0.010 1 182 694 49 GLN H H 7.670 0.001 1 183 694 49 GLN HA H 4.580 0.001 1 184 694 49 GLN C C 173.990 0.011 1 185 694 49 GLN CA C 54.860 0.011 1 186 694 49 GLN N N 117.860 0.010 1 187 695 50 LYS H H 8.470 0.001 1 188 695 50 LYS HA H 4.910 0.001 1 189 695 50 LYS C C 175.850 0.011 1 190 695 50 LYS CA C 55.070 0.011 1 191 695 50 LYS N N 120.84 0.010 1 192 696 51 VAL H H 9.230 0.001 1 193 696 51 VAL HA H 5.210 0.001 1 194 696 51 VAL C C 173.320 0.011 1 195 696 51 VAL CA C 59.560 0.011 1 196 696 51 VAL N N 118.570 0.010 1 197 697 52 ASN H H 9.210 0.001 1 198 697 52 ASN HA H 4.780 0.001 1 199 697 52 ASN C C 170.830 0.011 1 200 697 52 ASN CA C 51.390 0.011 1 201 697 52 ASN N N 119.720 0.010 1 202 698 53 ILE H H 8.040 0.001 1 203 698 53 ILE HA H 4.890 0.001 1 204 698 53 ILE C C 173.390 0.011 1 205 698 53 ILE CA C 57.570 0.011 1 206 698 53 ILE N N 119.800 0.010 1 207 699 54 ARG H H 9.050 0.001 1 208 699 54 ARG HA H 5.000 0.001 1 209 699 54 ARG C C 173.920 0.011 1 210 699 54 ARG CA C 54.530 0.011 1 211 699 54 ARG N N 129.630 0.010 1 212 700 55 VAL H H 9.220 0.001 1 213 700 55 VAL HA H 4.890 0.001 1 214 700 55 VAL C C 171.880 0.011 1 215 700 55 VAL CA C 60.480 0.011 1 216 700 55 VAL N N 127.700 0.010 1 217 701 56 ALA H H 9.170 0.001 1 218 701 56 ALA HA H 5.560 0.001 1 219 701 56 ALA C C 174.900 0.011 1 220 701 56 ALA CA C 49.960 0.011 1 221 701 56 ALA N N 128.890 0.010 1 222 702 57 VAL H H 8.340 0.001 1 223 702 57 VAL HA H 4.510 0.001 1 224 702 57 VAL C C 173.560 0.011 1 225 702 57 VAL CA C 61.860 0.011 1 226 702 57 VAL N N 123.540 0.010 1 227 703 58 LEU H H 8.840 0.001 1 228 703 58 LEU HA H 4.660 0.001 1 229 703 58 LEU C C 174.380 0.011 1 230 703 58 LEU CA C 52.280 0.011 1 231 703 58 LEU N N 125.920 0.010 1 232 708 63 SER HA H 4.380 0.001 1 233 708 63 SER C C 173.480 0.011 1 234 708 63 SER CA C 59.400 0.011 1 235 709 64 THR H H 7.840 0.001 1 236 709 64 THR HA H 4.500 0.001 1 237 709 64 THR C C 173.370 0.011 1 238 709 64 THR CA C 61.880 0.011 1 239 709 64 THR N N 113.97 0.010 1 240 710 65 THR H H 8.120 0.001 1 241 710 65 THR HA H 4.330 0.001 1 242 710 65 THR C C 173.320 0.011 1 243 710 65 THR CA C 62.610 0.011 1 244 710 65 THR N N 116.510 0.010 1 245 711 66 CYS H H 8.320 0.001 1 246 711 66 CYS HA H 4.650 0.001 1 247 711 66 CYS C C 170.390 0.011 1 248 711 66 CYS CA C 54.710 0.011 1 249 711 66 CYS N N 120.170 0.010 1 250 712 67 LEU H H 6.840 0.001 1 251 712 67 LEU HA H 5.130 0.001 1 252 712 67 LEU C C 173.380 0.011 1 253 712 67 LEU CA C 54.090 0.011 1 254 712 67 LEU N N 121.780 0.010 1 255 713 68 PHE H H 9.150 0.001 1 256 713 68 PHE HA H 4.540 0.001 1 257 713 68 PHE C C 173.010 0.011 1 258 713 68 PHE CA C 55.550 0.011 1 259 713 68 PHE N N 124.620 0.010 1 260 714 69 ARG H H 8.280 0.001 1 261 714 69 ARG HA H 5.410 0.001 1 262 714 69 ARG C C 175.890 0.011 1 263 714 69 ARG CA C 54.600 0.011 1 264 714 69 ARG N N 119.730 0.010 1 265 715 70 THR H H 8.370 0.001 1 266 715 70 THR HA H 4.740 0.001 1 267 715 70 THR C C 173.770 0.011 1 268 715 70 THR CA C 61.420 0.011 1 269 715 70 THR N N 111.770 0.010 1 270 716 71 ARG H H 9.730 0.001 1 271 716 71 ARG HA H 4.670 0.001 1 272 716 71 ARG C C 173.490 0.011 1 273 716 71 ARG CA C 54.970 0.011 1 274 716 71 ARG N N 122.800 0.010 1 275 717 72 PRO HA H 5.140 0.001 1 276 717 72 PRO C C 175.890 0.011 1 277 717 72 PRO CA C 61.240 0.011 1 278 718 73 LEU H H 9.000 0.001 1 279 718 73 LEU HA H 4.770 0.001 1 280 718 73 LEU C C 175.520 0.011 1 281 718 73 LEU CA C 53.040 0.011 1 282 718 73 LEU N N 123.200 0.010 1 283 719 74 ASP H H 8.230 0.001 1 284 719 74 ASP HA H 4.480 0.001 1 285 719 74 ASP C C 175.010 0.011 1 286 719 74 ASP CA C 55.560 0.011 1 287 719 74 ASP N N 121.130 0.010 1 288 720 75 ALA H H 8.180 0.001 1 289 720 75 ALA HA H 3.730 0.001 1 290 720 75 ALA C C 175.030 0.011 1 291 720 75 ALA CA C 54.360 0.011 1 292 720 75 ALA N N 122.970 0.010 1 293 721 76 SER H H 6.890 0.001 1 294 721 76 SER HA H 4.400 0.001 1 295 721 76 SER C C 172.110 0.011 1 296 721 76 SER CA C 57.070 0.011 1 297 721 76 SER N N 114.470 0.010 1 298 722 77 ASP H H 8.290 0.001 1 299 722 77 ASP HA H 4.650 0.001 1 300 722 77 ASP C C 175.590 0.011 1 301 722 77 ASP CA C 58.540 0.011 1 302 722 77 ASP N N 120.790 0.010 1 303 723 78 THR H H 7.680 0.001 1 304 723 78 THR HA H 5.100 0.001 1 305 723 78 THR C C 172.410 0.011 1 306 723 78 THR CA C 61.300 0.011 1 307 723 78 THR N N 111.120 0.010 1 308 724 79 LEU H H 8.570 0.001 1 309 724 79 LEU HA H 4.600 0.001 1 310 724 79 LEU C C 173.710 0.011 1 311 724 79 LEU CA C 53.370 0.011 1 312 724 79 LEU N N 126.910 0.010 1 313 725 80 VAL H H 8.460 0.001 1 314 725 80 VAL HA H 4.180 0.001 1 315 725 80 VAL C C 173.740 0.011 1 316 725 80 VAL CA C 62.270 0.011 1 317 725 80 VAL N N 124.820 0.010 1 318 726 81 PHE H H 8.330 0.001 1 319 726 81 PHE HA H 4.460 0.001 1 320 726 81 PHE C C 174.570 0.011 1 321 726 81 PHE CA C 59.910 0.011 1 322 726 81 PHE N N 124.410 0.010 1 323 727 82 ASN H H 8.580 0.001 1 324 727 82 ASN HA H 4.410 0.001 1 325 727 82 ASN C C 173.040 0.011 1 326 727 82 ASN CA C 54.410 0.011 1 327 727 82 ASN N N 119.910 0.010 1 328 728 83 GLU H H 7.740 0.001 1 329 728 83 GLU HA H 4.520 0.001 1 330 728 83 GLU C C 172.280 0.011 1 331 728 83 GLU CA C 56.440 0.011 1 332 728 83 GLU N N 117.860 0.010 1 333 729 84 VAL H H 7.900 0.001 1 334 729 84 VAL HA H 4.780 0.001 1 335 729 84 VAL C C 171.800 0.011 1 336 729 84 VAL CA C 58.430 0.011 1 337 729 84 VAL N N 122.950 0.010 1 338 730 85 PHE H H 8.360 0.001 1 339 730 85 PHE HA H 4.560 0.001 1 340 730 85 PHE C C 172.450 0.011 1 341 730 85 PHE CA C 55.090 0.011 1 342 730 85 PHE N N 126.520 0.010 1 343 731 86 TRP H H 8.180 0.001 1 344 731 86 TRP HA H 5.380 0.001 1 345 731 86 TRP C C 174.920 0.011 1 346 731 86 TRP CA C 55.700 0.011 1 347 731 86 TRP N N 121.690 0.010 1 348 732 87 VAL H H 9.380 0.001 1 349 732 87 VAL HA H 4.610 0.001 1 350 732 87 VAL C C 174.630 0.011 1 351 732 87 VAL CA C 60.570 0.011 1 352 732 87 VAL N N 121.440 0.010 1 353 733 88 SER H H 8.940 0.001 1 354 733 88 SER HA H 5.150 0.001 1 355 733 88 SER C C 173.200 0.011 1 356 733 88 SER CA C 58.350 0.011 1 357 733 88 SER N N 124.280 0.010 1 358 734 89 MET H H 8.170 0.001 1 359 734 89 MET HA H 4.640 0.001 1 360 734 89 MET C C 173.170 0.011 1 361 734 89 MET CA C 56.000 0.011 1 362 734 89 MET N N 125.360 0.010 1 363 735 90 SER H H 8.740 0.001 1 364 735 90 SER HA H 4.520 0.001 1 365 735 90 SER C C 172.420 0.011 1 366 735 90 SER CA C 57.990 0.011 1 367 735 90 SER N N 120.930 0.010 1 368 736 91 TYR H H 9.060 0.001 1 369 736 91 TYR N N 124.150 0.010 1 370 737 92 PRO HA H 4.040 0.001 1 371 737 92 PRO C C 177.320 0.011 1 372 737 92 PRO CA C 65.580 0.011 1 373 738 93 ALA H H 6.870 0.001 1 374 738 93 ALA HA H 4.040 0.001 1 375 738 93 ALA C C 178.420 0.011 1 376 738 93 ALA CA C 53.990 0.011 1 377 738 93 ALA N N 117.470 0.010 1 378 739 94 LEU H H 7.660 0.001 1 379 739 94 LEU HA H 5.150 0.001 1 380 739 94 LEU C C 176.820 0.011 1 381 739 94 LEU CA C 58.040 0.011 1 382 739 94 LEU N N 120.880 0.010 1 383 740 95 HIS H H 7.500 0.001 1 384 740 95 HIS HA H 4.650 0.001 1 385 740 95 HIS C C 174.220 0.011 1 386 740 95 HIS CA C 57.890 0.011 1 387 740 95 HIS N N 112.780 0.010 1 388 741 96 GLN H H 7.090 0.001 1 389 741 96 GLN HA H 4.300 0.001 1 390 741 96 GLN C C 175.230 0.011 1 391 741 96 GLN CA C 55.100 0.011 1 392 741 96 GLN N N 114.840 0.010 1 393 742 97 LYS H H 7.610 0.001 1 394 742 97 LYS HA H 4.910 0.001 1 395 742 97 LYS C C 174.830 0.011 1 396 742 97 LYS CA C 55.080 0.011 1 397 742 97 LYS N N 119.440 0.010 1 398 744 99 LEU HA H 5.330 0.001 1 399 744 99 LEU C C 174.100 0.011 1 400 744 99 LEU CA C 52.810 0.011 1 401 745 100 ARG H H 9.460 0.001 1 402 745 100 ARG HA H 5.200 0.001 1 403 745 100 ARG C C 173.900 0.011 1 404 745 100 ARG CA C 54.150 0.011 1 405 745 100 ARG N N 127.440 0.010 1 406 746 101 VAL H H 8.680 0.001 1 407 746 101 VAL HA H 5.200 0.001 1 408 746 101 VAL C C 172.630 0.011 1 409 746 101 VAL CA C 59.300 0.011 1 410 746 101 VAL N N 125.690 0.010 1 411 747 102 ASP H H 8.960 0.001 1 412 747 102 ASP HA H 5.760 0.001 1 413 747 102 ASP C C 173.160 0.011 1 414 747 102 ASP CA C 53.420 0.011 1 415 747 102 ASP N N 122.750 0.010 1 416 748 103 VAL H H 8.700 0.001 1 417 748 103 VAL HA H 4.650 0.001 1 418 748 103 VAL C C 173.310 0.011 1 419 748 103 VAL CA C 60.650 0.011 1 420 748 103 VAL N N 120.220 0.010 1 421 749 104 CYS H H 8.970 0.001 1 422 749 104 CYS HA H 5.540 0.001 1 423 749 104 CYS C C 171.190 0.011 1 424 749 104 CYS CA C 55.840 0.011 1 425 749 104 CYS N N 126.870 0.010 1 426 750 105 THR H H 9.090 0.001 1 427 750 105 THR HA H 5.320 0.001 1 428 750 105 THR C C 173.200 0.011 1 429 750 105 THR CA C 59.730 0.011 1 430 750 105 THR N N 113.870 0.010 1 431 751 106 THR H H 8.170 0.001 1 432 751 106 THR HA H 4.910 0.001 1 433 751 106 THR C C 172.930 0.011 1 434 751 106 THR CA C 60.690 0.011 1 435 751 106 THR N N 115.290 0.010 1 436 752 107 ASP H H 8.270 0.001 1 437 752 107 ASP HA H 4.730 0.001 1 438 752 107 ASP C C 176.710 0.011 1 439 752 107 ASP CA C 53.260 0.011 1 440 752 107 ASP N N 124.850 0.010 1 441 753 108 ARG H H 8.320 0.001 1 442 753 108 ARG HA H 4.150 0.001 1 443 753 108 ARG C C 175.910 0.011 1 444 753 108 ARG CA C 57.870 0.011 1 445 753 108 ARG N N 118.700 0.010 1 446 754 109 SER H H 8.330 0.001 1 447 754 109 SER HA H 4.420 0.001 1 448 754 109 SER C C 172.780 0.011 1 449 754 109 SER CA C 58.350 0.011 1 450 754 109 SER N N 115.990 0.010 1 451 755 110 HIS HA H 4.290 0.001 1 452 755 110 HIS C C 172.970 0.011 1 453 755 110 HIS CA C 56.940 0.011 1 454 756 111 LEU H H 8.170 0.001 1 455 756 111 LEU HA H 4.390 0.001 1 456 756 111 LEU C C 175.530 0.011 1 457 756 111 LEU CA C 55.090 0.011 1 458 756 111 LEU N N 122.870 0.010 1 459 757 112 GLU H H 8.320 0.001 1 460 757 112 GLU HA H 4.720 0.001 1 461 757 112 GLU C C 174.590 0.011 1 462 757 112 GLU CA C 56.140 0.011 1 463 757 112 GLU N N 124.430 0.010 1 464 758 113 GLU H H 8.540 0.001 1 465 758 113 GLU HA H 4.590 0.001 1 466 758 113 GLU C C 174.300 0.011 1 467 758 113 GLU CA C 55.550 0.011 1 468 758 113 GLU N N 126.960 0.010 1 469 759 114 CYS H H 8.990 0.001 1 470 759 114 CYS HA H 5.260 0.001 1 471 759 114 CYS C C 173.450 0.011 1 472 759 114 CYS CA C 57.100 0.011 1 473 759 114 CYS N N 124.030 0.010 1 474 760 115 LEU H H 9.030 0.001 1 475 760 115 LEU HA H 4.420 0.001 1 476 760 115 LEU C C 175.080 0.011 1 477 760 115 LEU CA C 55.700 0.011 1 478 760 115 LEU N N 123.010 0.010 1 479 761 116 GLY H H 7.480 0.001 1 480 761 116 GLY HA2 H 3.740 0.001 2 481 761 116 GLY HA3 H 4.170 0.001 2 482 761 116 GLY C C 170.550 0.011 1 483 761 116 GLY CA C 45.280 0.011 1 484 761 116 GLY N N 105.740 0.010 1 485 762 117 GLY H H 8.530 0.001 1 486 762 117 GLY HA2 H 4.640 0.001 2 487 762 117 GLY HA3 H 4.640 0.001 2 488 762 117 GLY C C 171.200 0.011 1 489 762 117 GLY CA C 47.630 0.011 1 490 762 117 GLY N N 107.130 0.010 1 491 763 118 ALA H H 9.000 0.001 1 492 763 118 ALA HA H 4.810 0.001 1 493 763 118 ALA C C 174.320 0.011 1 494 763 118 ALA CA C 51.380 0.011 1 495 763 118 ALA N N 121.380 0.010 1 496 764 119 GLN H H 8.580 0.001 1 497 764 119 GLN HA H 5.160 0.001 1 498 764 119 GLN C C 174.080 0.011 1 499 764 119 GLN CA C 54.750 0.011 1 500 764 119 GLN N N 120.360 0.010 1 501 765 120 ILE H H 9.260 0.001 1 502 765 120 ILE HA H 4.200 0.001 1 503 765 120 ILE C C 173.250 0.011 1 504 765 120 ILE CA C 60.440 0.011 1 505 765 120 ILE N N 126.750 0.010 1 506 766 121 SER HA H 4.480 0.001 1 507 766 121 SER C C 175.140 0.011 1 508 766 121 SER CA C 58.440 0.011 1 509 767 122 LEU H H 7.990 0.001 1 510 767 122 LEU HA H 4.440 0.001 1 511 767 122 LEU C C 175.590 0.011 1 512 767 122 LEU CA C 54.670 0.011 1 513 767 122 LEU N N 126.830 0.010 1 514 768 123 ALA H H 7.710 0.001 1 515 768 123 ALA HA H 3.750 0.001 1 516 768 123 ALA C C 177.100 0.011 1 517 768 123 ALA CA C 54.380 0.011 1 518 768 123 ALA N N 121.690 0.010 1 519 769 124 GLU H H 7.750 0.001 1 520 769 124 GLU HA H 4.330 0.001 1 521 769 124 GLU C C 175.930 0.011 1 522 769 124 GLU CA C 56.190 0.011 1 523 769 124 GLU N N 113.260 0.010 1 524 770 125 VAL H H 7.250 0.001 1 525 770 125 VAL HA H 3.930 0.001 1 526 770 125 VAL C C 175.080 0.011 1 527 770 125 VAL CA C 63.480 0.011 1 528 770 125 VAL N N 121.780 0.010 1 529 771 126 ALA H H 9.000 0.001 1 530 771 126 ALA HA H 4.470 0.001 1 531 771 126 ALA C C 177.640 0.011 1 532 771 126 ALA CA C 52.470 0.011 1 533 771 126 ALA N N 132.050 0.010 1 534 772 127 ARG H H 8.740 0.001 1 535 772 127 ARG HA H 3.790 0.001 1 536 772 127 ARG C C 175.350 0.011 1 537 772 127 ARG CA C 58.340 0.011 1 538 772 127 ARG N N 125.010 0.010 1 539 773 128 SER H H 7.710 0.001 1 540 773 128 SER HA H 4.340 0.001 1 541 773 128 SER C C 175.000 0.011 1 542 773 128 SER CA C 58.350 0.011 1 543 773 128 SER N N 109.160 0.010 1 544 774 129 GLY H H 7.560 0.001 1 545 774 129 GLY HA2 H 4.460 0.001 2 546 774 129 GLY HA3 H 4.370 0.001 2 547 774 129 GLY C C 173.620 0.011 1 548 774 129 GLY CA C 46.240 0.011 1 549 774 129 GLY N N 109.370 0.010 1 550 775 130 GLU H H 8.140 0.001 1 551 775 130 GLU HA H 4.220 0.001 1 552 775 130 GLU C C 175.850 0.011 1 553 775 130 GLU CA C 57.370 0.011 1 554 775 130 GLU N N 120.850 0.010 1 555 776 131 ARG H H 8.830 0.001 1 556 776 131 ARG HA H 4.790 0.001 1 557 776 131 ARG C C 175.350 0.011 1 558 776 131 ARG CA C 55.740 0.011 1 559 776 131 ARG N N 127.040 0.010 1 560 777 132 SER H H 8.800 0.001 1 561 777 132 SER HA H 4.900 0.001 1 562 777 132 SER C C 173.480 0.011 1 563 777 132 SER CA C 56.490 0.011 1 564 777 132 SER N N 121.690 0.010 1 565 778 133 THR HA H 4.910 0.001 1 566 778 133 THR C C 172.590 0.011 1 567 778 133 THR CA C 62.580 0.011 1 568 779 134 ARG H H 8.260 0.001 1 569 779 134 ARG HA H 4.700 0.001 1 570 779 134 ARG C C 172.590 0.011 1 571 779 134 ARG CA C 54.720 0.011 1 572 779 134 ARG N N 125.730 0.010 1 573 780 135 TRP H H 8.150 0.001 1 574 780 135 TRP HA H 5.250 0.001 1 575 780 135 TRP C C 175.450 0.011 1 576 780 135 TRP CA C 56.260 0.011 1 577 780 135 TRP N N 119.330 0.010 1 578 781 136 TYR H H 9.570 0.001 1 579 781 136 TYR HA H 4.760 0.001 1 580 781 136 TYR CA C 56.970 0.011 1 581 781 136 TYR N N 120.910 0.010 1 582 782 137 ASN H H 8.910 0.001 1 583 782 137 ASN HA H 5.020 0.001 1 584 782 137 ASN CA C 53.180 0.011 1 585 782 137 ASN N N 122.400 0.010 1 586 783 138 LEU H H 8.570 0.001 1 587 783 138 LEU HA H 4.480 0.001 1 588 783 138 LEU C C 172.490 0.011 1 589 783 138 LEU CA C 53.750 0.011 1 590 783 138 LEU N N 122.030 0.010 1 591 784 139 LEU HA H 4.800 0.001 1 592 784 139 LEU C C 175.660 0.011 1 593 784 139 LEU CA C 54.220 0.011 1 594 785 140 SER H H 8.290 0.001 1 595 785 140 SER HA H 4.520 0.001 1 596 785 140 SER CA C 59.740 0.011 1 597 785 140 SER N N 123.630 0.010 1 stop_ save_