data_30201 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of nysgrc-2016 ; _BMRB_accession_number 30201 _BMRB_flat_file_name bmr30201.str _Entry_type original _Submission_date 2016-11-10 _Accession_date 2016-11-10 _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 Dutta K. . . 2 Sampathkumar P. . . 3 Cowburn D. . . 4 Almo S. C. . 5 Rout M. P. . 6 Fernandez-Martinez J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 624 "13C chemical shifts" 471 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-04-20 update BMRB 'update entry citation' 2017-02-16 original author 'original release' stop_ _Original_release_date 2016-11-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular Architecture of the Major Membrane Ring Component of the Nuclear Pore Complex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28162953 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Upla P. . . 2 Kim S. J. . 3 Dutta K. . . 4 Sampathkumar P. . . 5 Cahill S. M. . 6 Chemmama I. E. . 7 Williams R. . . 8 Bonanno J. B. . 9 Rice W. J. . 10 Stokes D. L. . 11 Cowburn D. . . 12 Almo S. C. . 13 Sali A. . . 14 Rout M. P. . 15 Fernandez-Martinez J. . . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 25 _Journal_issue 3 _Journal_ISSN 1878-4186 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 434 _Page_last 445 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Nucleoporin POM152' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Nucleoporin POM152' _Molecular_mass 12741.649 _Mol_thiol_state . _Details 'Nuclear Pore Complex Assembly: Pore membrane protein (POM)' ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; MSLRVKPSASLKLHHDLKLC LGDHSSVPVALKGQGPFTLT YDIIETFSSKRKTFEIKEIK TNEYVIKTPVFTTGGDYILS LVSIKDSTGCVVGLSQPDAK IQVRRDEGHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 715 MET 2 716 SER 3 717 LEU 4 718 ARG 5 719 VAL 6 720 LYS 7 721 PRO 8 722 SER 9 723 ALA 10 724 SER 11 725 LEU 12 726 LYS 13 727 LEU 14 728 HIS 15 729 HIS 16 730 ASP 17 731 LEU 18 732 LYS 19 733 LEU 20 734 CYS 21 735 LEU 22 736 GLY 23 737 ASP 24 738 HIS 25 739 SER 26 740 SER 27 741 VAL 28 742 PRO 29 743 VAL 30 744 ALA 31 745 LEU 32 746 LYS 33 747 GLY 34 748 GLN 35 749 GLY 36 750 PRO 37 751 PHE 38 752 THR 39 753 LEU 40 754 THR 41 755 TYR 42 756 ASP 43 757 ILE 44 758 ILE 45 759 GLU 46 760 THR 47 761 PHE 48 762 SER 49 763 SER 50 764 LYS 51 765 ARG 52 766 LYS 53 767 THR 54 768 PHE 55 769 GLU 56 770 ILE 57 771 LYS 58 772 GLU 59 773 ILE 60 774 LYS 61 775 THR 62 776 ASN 63 777 GLU 64 778 TYR 65 779 VAL 66 780 ILE 67 781 LYS 68 782 THR 69 783 PRO 70 784 VAL 71 785 PHE 72 786 THR 73 787 THR 74 788 GLY 75 789 GLY 76 790 ASP 77 791 TYR 78 792 ILE 79 793 LEU 80 794 SER 81 795 LEU 82 796 VAL 83 797 SER 84 798 ILE 85 799 LYS 86 800 ASP 87 801 SER 88 802 THR 89 803 GLY 90 804 CYS 91 805 VAL 92 806 VAL 93 807 GLY 94 808 LEU 95 809 SER 96 810 GLN 97 811 PRO 98 812 ASP 99 813 ALA 100 814 LYS 101 815 ILE 102 816 GLN 103 817 VAL 104 818 ARG 105 819 ARG 106 820 ASP 107 821 GLU 108 822 GLY 109 823 HIS 110 824 HIS 111 825 HIS 112 826 HIS 113 827 HIS 114 828 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 "Baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae POM152 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21(DE3)CodonPlusRIL 'pSGX3_BC (modified pET26b)' . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '235 uM [U-100% 13C; U-100% 15N] POM152, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 235 uM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '402 uM [U-100% 13C; U-100% 15N] POM152, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 402 uM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '300 uM [U-100% 13C; U-100% 15N] POM152, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 300 uM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '1.2 mM [U-100% 13C; U-100% 15N] POM152, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '324 uM [U-100% 13C; U-100% 15N] POM152, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 324 uM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _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_ save_software_4 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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 $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3d_HNCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3d HNCACO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_3 save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_5 save_ save_2D_1H-13C_HSQC_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_5 save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_5 save_ save_3D_1H-13C_NOESY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_5 save_ save_3D_1H-13C_NOESY_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_5 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' 160 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3d HNCACO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D H(CCO)NH' '3D C(CO)NH' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 1 716 2 SER HA H 4.5160 0.05 1 2 716 2 SER HB2 H 3.9370 0.05 2 3 716 2 SER HB3 H 3.9370 0.05 2 4 716 2 SER C C 174.3546 0.6 1 5 716 2 SER CA C 58.1807 0.6 1 6 716 2 SER CB C 63.9000 0.6 1 7 717 3 LEU H H 8.1873 0.05 1 8 717 3 LEU HA H 4.4170 0.05 1 9 717 3 LEU HB2 H 1.6150 0.05 2 10 717 3 LEU HB3 H 1.6150 0.05 2 11 717 3 LEU HG H 1.6150 0.05 1 12 717 3 LEU HD1 H 0.9160 0.05 2 13 717 3 LEU HD2 H 0.8778 0.05 2 14 717 3 LEU C C 177.0432 0.6 1 15 717 3 LEU CA C 55.4140 0.6 1 16 717 3 LEU CB C 42.3929 0.6 1 17 717 3 LEU CG C 26.9950 0.6 1 18 717 3 LEU CD1 C 24.7940 0.6 2 19 717 3 LEU CD2 C 23.9020 0.6 2 20 717 3 LEU N N 123.6128 0.3 1 21 718 4 ARG H H 8.4192 0.05 1 22 718 4 ARG HA H 4.3810 0.05 1 23 718 4 ARG HB2 H 1.8090 0.05 2 24 718 4 ARG HB3 H 1.8090 0.05 2 25 718 4 ARG HG2 H 1.6110 0.05 2 26 718 4 ARG HG3 H 1.6110 0.05 2 27 718 4 ARG HD2 H 3.2030 0.05 2 28 718 4 ARG HD3 H 3.2030 0.05 2 29 718 4 ARG C C 175.9424 0.6 1 30 718 4 ARG CA C 55.8536 0.6 1 31 718 4 ARG CB C 30.6340 0.6 1 32 718 4 ARG CG C 27.0540 0.6 1 33 718 4 ARG CD C 43.4230 0.6 1 34 718 4 ARG N N 123.1292 0.3 1 35 719 5 VAL H H 8.2992 0.05 1 36 719 5 VAL HA H 4.1830 0.05 1 37 719 5 VAL HB H 2.0400 0.05 1 38 719 5 VAL HG1 H 0.9010 0.05 2 39 719 5 VAL HG2 H 0.9010 0.05 2 40 719 5 VAL C C 175.8917 0.6 1 41 719 5 VAL CA C 61.7164 0.6 1 42 719 5 VAL CB C 33.6363 0.6 1 43 719 5 VAL CG1 C 20.9430 0.6 2 44 719 5 VAL CG2 C 20.9430 0.6 2 45 719 5 VAL N N 123.0984 0.3 1 46 720 6 LYS H H 8.4921 0.05 1 47 720 6 LYS HA H 4.5089 0.05 1 48 720 6 LYS HB2 H 1.7600 0.05 2 49 720 6 LYS HG2 H 1.5080 0.05 2 50 720 6 LYS HG3 H 1.5900 0.05 2 51 720 6 LYS HD2 H 1.6150 0.05 2 52 720 6 LYS HE2 H 3.0190 0.05 2 53 720 6 LYS C C 173.8130 0.6 1 54 720 6 LYS CA C 54.6779 0.6 1 55 720 6 LYS CB C 32.2844 0.6 1 56 720 6 LYS CG C 25.2500 0.6 1 57 720 6 LYS CD C 29.1290 0.6 1 58 720 6 LYS CE C 42.0050 0.6 1 59 720 6 LYS N N 127.6905 0.3 1 60 721 7 PRO HA H 4.9920 0.05 1 61 721 7 PRO HB2 H 2.5360 0.05 2 62 721 7 PRO HB3 H 2.0090 0.05 2 63 721 7 PRO HG2 H 1.9410 0.05 2 64 721 7 PRO HG3 H 2.0510 0.05 2 65 721 7 PRO HD2 H 3.8380 0.05 2 66 721 7 PRO HD3 H 3.6300 0.05 2 67 721 7 PRO C C 174.9874 0.6 1 68 721 7 PRO CA C 62.7486 0.6 1 69 721 7 PRO CB C 32.7615 0.6 1 70 721 7 PRO CG C 26.9230 0.6 1 71 721 7 PRO CD C 49.9990 0.6 1 72 722 8 SER H H 8.4627 0.05 1 73 722 8 SER HA H 4.2460 0.05 1 74 722 8 SER HB2 H 3.7510 0.05 2 75 722 8 SER HB3 H 3.4220 0.05 2 76 722 8 SER C C 171.3075 0.6 1 77 722 8 SER CA C 57.6458 0.6 1 78 722 8 SER CB C 63.9661 0.6 1 79 722 8 SER N N 109.2471 0.3 1 80 723 9 ALA H H 7.2180 0.05 1 81 723 9 ALA HA H 5.3430 0.05 1 82 723 9 ALA HB H 1.0500 0.05 1 83 723 9 ALA C C 175.0807 0.6 1 84 723 9 ALA CA C 51.1724 0.6 1 85 723 9 ALA CB C 23.4400 0.6 1 86 723 9 ALA N N 121.0992 0.3 1 87 724 10 SER H H 8.2694 0.05 1 88 724 10 SER HA H 4.5650 0.05 1 89 724 10 SER HB2 H 3.7960 0.05 2 90 724 10 SER HB3 H 3.6390 0.05 2 91 724 10 SER C C 173.2840 0.6 1 92 724 10 SER CA C 57.5049 0.6 1 93 724 10 SER CB C 65.8145 0.6 1 94 724 10 SER N N 110.6619 0.3 1 95 725 11 LEU H H 9.4067 0.05 1 96 725 11 LEU HA H 4.4930 0.05 1 97 725 11 LEU HB2 H 1.8880 0.05 2 98 725 11 LEU HB3 H 1.2460 0.05 2 99 725 11 LEU HG H 1.7370 0.05 1 100 725 11 LEU HD1 H 0.9256 0.05 2 101 725 11 LEU HD2 H 0.7030 0.05 2 102 725 11 LEU C C 177.9707 0.6 1 103 725 11 LEU CA C 55.3971 0.6 1 104 725 11 LEU CB C 41.6726 0.6 1 105 725 11 LEU CG C 26.9330 0.6 1 106 725 11 LEU CD1 C 26.0900 0.6 2 107 725 11 LEU CD2 C 24.0720 0.6 2 108 725 11 LEU N N 123.9591 0.3 1 109 726 12 LYS H H 8.4748 0.05 1 110 726 12 LYS HA H 4.3910 0.05 1 111 726 12 LYS HB2 H 1.8290 0.05 2 112 726 12 LYS HB3 H 1.4420 0.05 2 113 726 12 LYS HG2 H 1.3820 0.05 2 114 726 12 LYS HG3 H 1.2840 0.05 2 115 726 12 LYS HD2 H 1.6450 0.05 2 116 726 12 LYS HD3 H 1.6450 0.05 2 117 726 12 LYS HE2 H 2.9160 0.05 2 118 726 12 LYS HE3 H 2.9160 0.05 2 119 726 12 LYS C C 174.7207 0.6 1 120 726 12 LYS CA C 54.9947 0.6 1 121 726 12 LYS CB C 31.1165 0.6 1 122 726 12 LYS CG C 24.6470 0.6 1 123 726 12 LYS CD C 29.0580 0.6 1 124 726 12 LYS CE C 41.6810 0.6 1 125 726 12 LYS N N 124.2661 0.3 1 126 727 13 LEU H H 7.2928 0.05 1 127 727 13 LEU HA H 4.4220 0.05 1 128 727 13 LEU HB2 H 1.5000 0.05 2 129 727 13 LEU HB3 H 1.5000 0.05 2 130 727 13 LEU HD1 H 0.8820 0.05 2 131 727 13 LEU HD2 H 0.8820 0.05 2 132 727 13 LEU C C 176.1403 0.6 1 133 727 13 LEU CA C 54.3214 0.6 1 134 727 13 LEU CB C 44.1647 0.6 1 135 727 13 LEU CG C 27.0200 0.6 1 136 727 13 LEU CD1 C 24.4200 0.6 2 137 727 13 LEU CD2 C 24.4200 0.6 2 138 727 13 LEU N N 120.0293 0.3 1 139 728 14 HIS HA H 4.7830 0.05 1 140 728 14 HIS HB2 H 3.1990 0.05 2 141 728 14 HIS HB3 H 2.9800 0.05 2 142 728 14 HIS HD2 H 6.9790 0.05 1 143 728 14 HIS C C 174.0601 0.6 1 144 728 14 HIS CA C 55.8806 0.6 1 145 728 14 HIS CB C 30.4195 0.6 1 146 729 15 HIS H H 7.3964 0.05 1 147 729 15 HIS HA H 4.8480 0.05 1 148 729 15 HIS HB2 H 3.3110 0.05 2 149 729 15 HIS HB3 H 3.1620 0.05 2 150 729 15 HIS HD2 H 7.0510 0.05 1 151 729 15 HIS C C 173.8650 0.6 1 152 729 15 HIS CA C 54.6077 0.6 1 153 729 15 HIS CB C 31.3261 0.6 1 154 729 15 HIS N N 116.4888 0.3 1 155 730 16 ASP H H 8.5344 0.05 1 156 730 16 ASP HA H 4.7690 0.05 1 157 730 16 ASP HB2 H 2.7050 0.05 2 158 730 16 ASP HB3 H 2.5190 0.05 2 159 730 16 ASP C C 176.3899 0.6 1 160 730 16 ASP CA C 54.6231 0.6 1 161 730 16 ASP CB C 40.9268 0.6 1 162 730 16 ASP N N 120.5033 0.3 1 163 731 17 LEU H H 8.7531 0.05 1 164 731 17 LEU HA H 4.6270 0.05 1 165 731 17 LEU HB2 H 1.8860 0.05 2 166 731 17 LEU HB3 H 1.3260 0.05 2 167 731 17 LEU HG H 1.7220 0.05 1 168 731 17 LEU HD1 H 0.8450 0.05 2 169 731 17 LEU HD2 H 0.8660 0.05 2 170 731 17 LEU C C 175.7249 0.6 1 171 731 17 LEU CA C 54.8369 0.6 1 172 731 17 LEU CB C 43.5127 0.6 1 173 731 17 LEU CG C 26.9090 0.6 1 174 731 17 LEU CD1 C 24.6200 0.6 2 175 731 17 LEU CD2 C 23.7000 0.6 2 176 731 17 LEU N N 123.6793 0.3 1 177 732 18 LYS H H 8.4090 0.05 1 178 732 18 LYS HA H 5.0560 0.05 1 179 732 18 LYS HB2 H 1.7640 0.05 2 180 732 18 LYS HB3 H 1.7640 0.05 2 181 732 18 LYS HG2 H 1.3430 0.05 2 182 732 18 LYS HG3 H 1.3430 0.05 2 183 732 18 LYS HD2 H 1.7050 0.05 2 184 732 18 LYS HD3 H 1.7050 0.05 2 185 732 18 LYS HE2 H 2.9370 0.05 2 186 732 18 LYS HE3 H 2.9370 0.05 2 187 732 18 LYS C C 174.9467 0.6 1 188 732 18 LYS CA C 55.6845 0.6 1 189 732 18 LYS CB C 33.5805 0.6 1 190 732 18 LYS CG C 24.9620 0.6 1 191 732 18 LYS CD C 29.2580 0.6 1 192 732 18 LYS CE C 42.2580 0.6 1 193 732 18 LYS N N 124.0276 0.3 1 194 733 19 LEU H H 8.9476 0.05 1 195 733 19 LEU HA H 4.8210 0.05 1 196 733 19 LEU HB2 H 1.8360 0.05 2 197 733 19 LEU HB3 H 1.4530 0.05 2 198 733 19 LEU HG H 1.4510 0.05 1 199 733 19 LEU HD1 H 0.7910 0.05 2 200 733 19 LEU HD2 H 0.6860 0.05 2 201 733 19 LEU C C 176.4021 0.6 1 202 733 19 LEU CA C 53.4013 0.6 1 203 733 19 LEU CB C 46.5013 0.6 1 204 733 19 LEU CG C 27.5350 0.6 1 205 733 19 LEU CD1 C 24.2790 0.6 2 206 733 19 LEU CD2 C 25.8810 0.6 2 207 733 19 LEU N N 124.8793 0.3 1 208 734 20 CYS H H 9.0015 0.05 1 209 734 20 CYS HA H 5.1590 0.05 1 210 734 20 CYS HB2 H 2.9430 0.05 2 211 734 20 CYS HB3 H 2.7840 0.05 2 212 734 20 CYS C C 174.3230 0.6 1 213 734 20 CYS CA C 56.8592 0.6 1 214 734 20 CYS CB C 28.7538 0.6 1 215 734 20 CYS N N 120.1333 0.3 1 216 735 21 LEU H H 7.5603 0.05 1 217 735 21 LEU HA H 3.7640 0.05 1 218 735 21 LEU HB2 H 1.5680 0.05 2 219 735 21 LEU HB3 H 1.4410 0.05 2 220 735 21 LEU HG H 1.4560 0.05 1 221 735 21 LEU HD1 H 0.7760 0.05 2 222 735 21 LEU HD2 H 0.6810 0.05 2 223 735 21 LEU C C 177.8351 0.6 1 224 735 21 LEU CA C 56.8668 0.6 1 225 735 21 LEU CB C 41.6323 0.6 1 226 735 21 LEU CG C 27.5040 0.6 1 227 735 21 LEU CD1 C 24.7760 0.6 2 228 735 21 LEU CD2 C 23.8000 0.6 2 229 735 21 LEU N N 121.8304 0.3 1 230 736 22 GLY H H 8.9603 0.05 1 231 736 22 GLY HA2 H 4.3650 0.05 2 232 736 22 GLY HA3 H 3.3610 0.05 2 233 736 22 GLY C C 173.8027 0.6 1 234 736 22 GLY CA C 45.3379 0.6 1 235 736 22 GLY N N 112.8338 0.3 1 236 737 23 ASP H H 8.0678 0.05 1 237 737 23 ASP HA H 5.0080 0.05 1 238 737 23 ASP HB2 H 3.0220 0.05 2 239 737 23 ASP HB3 H 2.8210 0.05 2 240 737 23 ASP C C 175.3233 0.6 1 241 737 23 ASP CA C 53.4366 0.6 1 242 737 23 ASP CB C 42.9234 0.6 1 243 737 23 ASP N N 121.1230 0.3 1 244 738 24 HIS H H 8.0824 0.05 1 245 738 24 HIS HA H 4.7880 0.05 1 246 738 24 HIS HB2 H 3.1530 0.05 2 247 738 24 HIS HB3 H 2.5380 0.05 2 248 738 24 HIS HD2 H 6.7200 0.05 1 249 738 24 HIS C C 173.2969 0.6 1 250 738 24 HIS CA C 54.3909 0.6 1 251 738 24 HIS CB C 32.3921 0.6 1 252 738 24 HIS N N 115.0707 0.3 1 253 739 25 SER H H 8.3091 0.05 1 254 739 25 SER HA H 4.7330 0.05 1 255 739 25 SER HB2 H 3.6840 0.05 2 256 739 25 SER HB3 H 3.5240 0.05 2 257 739 25 SER C C 173.5820 0.6 1 258 739 25 SER CA C 57.6280 0.6 1 259 739 25 SER CB C 65.6000 0.6 1 260 739 25 SER N N 113.3070 0.3 1 261 740 26 SER H H 8.2371 0.05 1 262 740 26 SER HA H 5.5410 0.05 1 263 740 26 SER HB2 H 3.5900 0.05 2 264 740 26 SER HB3 H 3.5320 0.05 2 265 740 26 SER C C 173.6180 0.6 1 266 740 26 SER CA C 57.0471 0.6 1 267 740 26 SER CB C 64.3616 0.6 1 268 740 26 SER N N 119.8034 0.3 1 269 741 27 VAL H H 9.2989 0.05 1 270 741 27 VAL HA H 4.5308 0.05 1 271 741 27 VAL HB H 1.7900 0.05 1 272 741 27 VAL HG1 H 0.7688 0.05 2 273 741 27 VAL HG2 H 0.6400 0.05 2 274 741 27 VAL C C 172.7623 0.6 1 275 741 27 VAL CA C 59.1760 0.6 1 276 741 27 VAL CB C 34.7394 0.6 1 277 741 27 VAL CG1 C 21.5900 0.6 2 278 741 27 VAL CG2 C 19.8760 0.6 2 279 741 27 VAL N N 125.1035 0.3 1 280 742 28 PRO HA H 4.7990 0.05 1 281 742 28 PRO HB2 H 2.2970 0.05 2 282 742 28 PRO HB3 H 1.8530 0.05 2 283 742 28 PRO HG2 H 1.8770 0.05 2 284 742 28 PRO HG3 H 2.1200 0.05 2 285 742 28 PRO HD2 H 3.8470 0.05 2 286 742 28 PRO HD3 H 3.6600 0.05 2 287 742 28 PRO C C 175.4657 0.6 1 288 742 28 PRO CA C 62.9185 0.6 1 289 742 28 PRO CB C 32.3666 0.6 1 290 742 28 PRO CG C 27.6860 0.6 1 291 742 28 PRO CD C 51.5610 0.6 1 292 743 29 VAL H H 9.1600 0.05 1 293 743 29 VAL HA H 4.6310 0.05 1 294 743 29 VAL HB H 1.9890 0.05 1 295 743 29 VAL HG1 H 0.8557 0.05 2 296 743 29 VAL HG2 H 0.8310 0.05 2 297 743 29 VAL C C 174.0438 0.6 1 298 743 29 VAL CA C 60.5224 0.6 1 299 743 29 VAL CB C 35.3833 0.6 1 300 743 29 VAL CG1 C 21.7130 0.6 2 301 743 29 VAL CG2 C 22.4920 0.6 2 302 743 29 VAL N N 121.3463 0.3 1 303 744 30 ALA H H 8.8903 0.05 1 304 744 30 ALA HA H 4.9040 0.05 1 305 744 30 ALA HB H 1.3290 0.05 1 306 744 30 ALA C C 176.6971 0.6 1 307 744 30 ALA CA C 51.1688 0.6 1 308 744 30 ALA CB C 20.5414 0.6 1 309 744 30 ALA N N 128.7664 0.3 1 310 745 31 LEU H H 8.6423 0.05 1 311 745 31 LEU HA H 4.7510 0.05 1 312 745 31 LEU HB2 H 1.1590 0.05 2 313 745 31 LEU HB3 H 0.1270 0.05 2 314 745 31 LEU HG H 1.2840 0.05 1 315 745 31 LEU HD1 H 0.6140 0.05 2 316 745 31 LEU HD2 H 0.4830 0.05 2 317 745 31 LEU C C 175.5291 0.6 1 318 745 31 LEU CA C 54.2558 0.6 1 319 745 31 LEU CB C 42.4269 0.6 1 320 745 31 LEU CG C 26.9830 0.6 1 321 745 31 LEU CD1 C 26.9830 0.6 2 322 745 31 LEU CD2 C 25.6000 0.6 2 323 745 31 LEU N N 124.0202 0.3 1 324 746 32 LYS H H 8.4065 0.05 1 325 746 32 LYS HA H 4.6390 0.05 1 326 746 32 LYS HB2 H 1.7010 0.05 2 327 746 32 LYS HB3 H 1.5990 0.05 2 328 746 32 LYS HG2 H 1.2880 0.05 2 329 746 32 LYS HG3 H 1.2880 0.05 2 330 746 32 LYS HD2 H 1.5900 0.05 2 331 746 32 LYS HD3 H 1.5900 0.05 2 332 746 32 LYS HE2 H 2.9160 0.05 2 333 746 32 LYS HE3 H 2.9160 0.05 2 334 746 32 LYS C C 173.9268 0.6 1 335 746 32 LYS CA C 55.1115 0.6 1 336 746 32 LYS CB C 35.7603 0.6 1 337 746 32 LYS CG C 24.7120 0.6 1 338 746 32 LYS CD C 29.1530 0.6 1 339 746 32 LYS CE C 42.2450 0.6 1 340 746 32 LYS N N 122.4399 0.3 1 341 747 33 GLY H H 8.3484 0.05 1 342 747 33 GLY HA2 H 4.8030 0.05 2 343 747 33 GLY HA3 H 3.6390 0.05 2 344 747 33 GLY C C 172.6211 0.6 1 345 747 33 GLY CA C 43.5610 0.6 1 346 747 33 GLY N N 107.6953 0.3 1 347 748 34 GLN H H 9.5574 0.05 1 348 748 34 GLN HA H 4.5530 0.05 1 349 748 34 GLN HB2 H 1.9480 0.05 2 350 748 34 GLN HB3 H 1.9100 0.05 2 351 748 34 GLN HG2 H 2.2660 0.05 2 352 748 34 GLN HG3 H 2.2660 0.05 2 353 748 34 GLN HE21 H 7.5686 0.05 2 354 748 34 GLN HE22 H 6.8601 0.05 2 355 748 34 GLN C C 174.5586 0.6 1 356 748 34 GLN CA C 54.2000 0.6 1 357 748 34 GLN CB C 28.7555 0.6 1 358 748 34 GLN CG C 34.0020 0.6 1 359 748 34 GLN N N 122.8078 0.3 1 360 748 34 GLN NE2 N 112.6727 0.3 1 361 749 35 GLY H H 8.4031 0.05 1 362 749 35 GLY HA2 H 2.5140 0.05 2 363 749 35 GLY HA3 H 2.8670 0.05 2 364 749 35 GLY C C 171.8869 0.6 1 365 749 35 GLY CA C 43.6184 0.6 1 366 749 35 GLY N N 116.9427 0.3 1 367 750 36 PRO HA H 4.4350 0.05 1 368 750 36 PRO HB2 H 1.9290 0.05 2 369 750 36 PRO HB3 H 1.7430 0.05 2 370 750 36 PRO HG2 H 1.7300 0.05 2 371 750 36 PRO HG3 H 1.8213 0.05 2 372 750 36 PRO HD2 H 3.6020 0.05 2 373 750 36 PRO HD3 H 3.3350 0.05 2 374 750 36 PRO C C 175.7723 0.6 1 375 750 36 PRO CA C 61.6421 0.6 1 376 750 36 PRO CB C 35.9400 0.6 1 377 750 36 PRO CG C 25.4150 0.6 1 378 750 36 PRO CD C 51.1050 0.6 1 379 751 37 PHE H H 9.0031 0.05 1 380 751 37 PHE HA H 5.4630 0.05 1 381 751 37 PHE HB2 H 2.9880 0.05 2 382 751 37 PHE HB3 H 2.6700 0.05 2 383 751 37 PHE HD1 H 7.1700 0.05 3 384 751 37 PHE HE1 H 7.0160 0.05 3 385 751 37 PHE C C 176.0444 0.6 1 386 751 37 PHE CA C 56.9752 0.6 1 387 751 37 PHE CB C 43.6230 0.6 1 388 751 37 PHE CD1 C 130.9800 0.6 3 389 751 37 PHE CE1 C 129.6300 0.6 3 390 751 37 PHE N N 118.6906 0.3 1 391 752 38 THR H H 8.9210 0.05 1 392 752 38 THR HA H 5.5560 0.05 1 393 752 38 THR HB H 3.9930 0.05 1 394 752 38 THR HG2 H 1.0670 0.05 1 395 752 38 THR C C 173.9658 0.6 1 396 752 38 THR CA C 61.7359 0.6 1 397 752 38 THR CB C 70.9357 0.6 1 398 752 38 THR CG2 C 21.4800 0.6 1 399 752 38 THR N N 114.9774 0.3 1 400 753 39 LEU H H 9.2584 0.05 1 401 753 39 LEU HA H 5.1090 0.05 1 402 753 39 LEU HB2 H 1.7410 0.05 2 403 753 39 LEU HB3 H 1.0010 0.05 2 404 753 39 LEU HG H 1.5790 0.05 1 405 753 39 LEU HD1 H 0.8940 0.05 2 406 753 39 LEU HD2 H 0.7480 0.05 2 407 753 39 LEU C C 173.8876 0.6 1 408 753 39 LEU CA C 53.6359 0.6 1 409 753 39 LEU CB C 47.6141 0.6 1 410 753 39 LEU CG C 27.4084 0.6 1 411 753 39 LEU CD1 C 23.1580 0.6 2 412 753 39 LEU CD2 C 26.1730 0.6 2 413 753 39 LEU N N 132.3874 0.3 1 414 754 40 THR H H 8.8331 0.05 1 415 754 40 THR HA H 5.7770 0.05 1 416 754 40 THR HB H 4.1200 0.05 1 417 754 40 THR HG2 H 1.0670 0.05 1 418 754 40 THR C C 174.1900 0.6 1 419 754 40 THR CA C 61.1210 0.6 1 420 754 40 THR CB C 69.7691 0.6 1 421 754 40 THR CG2 C 20.5300 0.6 1 422 754 40 THR N N 121.9524 0.3 1 423 755 41 TYR H H 9.2269 0.05 1 424 755 41 TYR HA H 5.3450 0.05 1 425 755 41 TYR HB2 H 3.0940 0.05 2 426 755 41 TYR HB3 H 2.7980 0.05 2 427 755 41 TYR HD1 H 6.7060 0.05 3 428 755 41 TYR HD2 H 7.1560 0.05 3 429 755 41 TYR HE1 H 6.3380 0.05 3 430 755 41 TYR HE2 H 6.7060 0.05 3 431 755 41 TYR C C 170.0453 0.6 1 432 755 41 TYR CA C 56.3286 0.6 1 433 755 41 TYR CB C 41.6699 0.6 1 434 755 41 TYR CD1 C 130.3810 0.6 3 435 755 41 TYR CE1 C 117.7500 0.6 3 436 755 41 TYR N N 124.0722 0.3 1 437 756 42 ASP H H 9.4617 0.05 1 438 756 42 ASP HA H 6.1450 0.05 1 439 756 42 ASP HB2 H 2.5410 0.05 2 440 756 42 ASP HB3 H 2.3750 0.05 2 441 756 42 ASP C C 177.2676 0.6 1 442 756 42 ASP CA C 52.4130 0.6 1 443 756 42 ASP CB C 44.6986 0.6 1 444 756 42 ASP N N 120.1001 0.3 1 445 757 43 ILE H H 9.1744 0.05 1 446 757 43 ILE HA H 5.3800 0.05 1 447 757 43 ILE HB H 2.1000 0.05 1 448 757 43 ILE HG12 H 1.3470 0.05 2 449 757 43 ILE HG13 H 1.9600 0.05 2 450 757 43 ILE HG2 H 1.1300 0.05 1 451 757 43 ILE HD1 H 0.9420 0.05 1 452 757 43 ILE C C 176.2076 0.6 1 453 757 43 ILE CA C 60.3813 0.6 1 454 757 43 ILE CB C 39.3267 0.6 1 455 757 43 ILE CG1 C 28.4840 0.6 1 456 757 43 ILE CG2 C 17.6850 0.6 1 457 757 43 ILE CD1 C 13.2640 0.6 1 458 757 43 ILE N N 117.8155 0.3 1 459 758 44 ILE H H 9.9032 0.05 1 460 758 44 ILE HA H 4.7190 0.05 1 461 758 44 ILE HB H 1.7720 0.05 1 462 758 44 ILE HG12 H 1.4960 0.05 2 463 758 44 ILE HG13 H 0.9130 0.05 2 464 758 44 ILE HG2 H 0.9010 0.05 1 465 758 44 ILE HD1 H 0.6960 0.05 1 466 758 44 ILE C C 175.6652 0.6 1 467 758 44 ILE CA C 60.4632 0.6 1 468 758 44 ILE CB C 41.7826 0.6 1 469 758 44 ILE CG1 C 28.8600 0.6 1 470 758 44 ILE CG2 C 14.9040 0.6 1 471 758 44 ILE CD1 C 17.5430 0.6 1 472 758 44 ILE N N 130.3551 0.3 1 473 759 45 GLU H H 8.5940 0.05 1 474 759 45 GLU HA H 4.0970 0.05 1 475 759 45 GLU HB2 H 1.9500 0.05 2 476 759 45 GLU HB3 H 1.2700 0.05 2 477 759 45 GLU HG2 H 2.2070 0.05 2 478 759 45 GLU HG3 H 1.8530 0.05 2 479 759 45 GLU C C 176.8535 0.6 1 480 759 45 GLU CA C 55.3354 0.6 1 481 759 45 GLU CB C 30.0469 0.6 1 482 759 45 GLU CG C 36.7070 0.6 1 483 759 45 GLU N N 127.7519 0.3 1 484 760 46 THR H H 7.9364 0.05 1 485 760 46 THR HA H 4.1760 0.05 1 486 760 46 THR HB H 3.9760 0.05 1 487 760 46 THR HG2 H 1.1770 0.05 1 488 760 46 THR C C 176.1476 0.6 1 489 760 46 THR CA C 68.6780 0.6 1 490 760 46 THR CB C 65.6760 0.6 1 491 760 46 THR CG2 C 21.6800 0.6 1 492 760 46 THR N N 117.7512 0.3 1 493 761 47 PHE H H 7.8357 0.05 1 494 761 47 PHE HA H 4.5660 0.05 1 495 761 47 PHE HB2 H 3.3920 0.05 2 496 761 47 PHE HB3 H 3.0950 0.05 2 497 761 47 PHE HD1 H 7.2700 0.05 3 498 761 47 PHE HD2 H 6.8200 0.05 3 499 761 47 PHE HE1 H 7.0500 0.05 3 500 761 47 PHE C C 175.7250 0.6 1 501 761 47 PHE CA C 57.6600 0.6 1 502 761 47 PHE CB C 38.4130 0.6 1 503 761 47 PHE CD1 C 130.4900 0.6 3 504 761 47 PHE N N 117.6248 0.3 1 505 762 48 SER H H 7.3387 0.05 1 506 762 48 SER HA H 4.6180 0.05 1 507 762 48 SER HB2 H 4.0680 0.05 2 508 762 48 SER HB3 H 3.7710 0.05 2 509 762 48 SER C C 174.8580 0.6 1 510 762 48 SER CA C 58.1094 0.6 1 511 762 48 SER CB C 65.0316 0.6 1 512 762 48 SER N N 114.3319 0.3 1 513 763 49 SER H H 8.0990 0.05 1 514 763 49 SER HA H 4.0820 0.05 1 515 763 49 SER HB2 H 4.1770 0.05 2 516 763 49 SER HB3 H 4.1770 0.05 2 517 763 49 SER C C 173.6406 0.6 1 518 763 49 SER CA C 62.9570 0.6 1 519 763 49 SER CB C 60.4984 0.6 1 520 763 49 SER N N 115.1270 0.3 1 521 764 50 LYS H H 8.1700 0.05 1 522 764 50 LYS HA H 4.2910 0.05 1 523 764 50 LYS HB2 H 1.7700 0.05 2 524 764 50 LYS HB3 H 1.7100 0.05 2 525 764 50 LYS HG2 H 1.4440 0.05 2 526 764 50 LYS HG3 H 1.3490 0.05 2 527 764 50 LYS HD2 H 1.7260 0.05 2 528 764 50 LYS HD3 H 1.7260 0.05 2 529 764 50 LYS HE2 H 2.7520 0.05 2 530 764 50 LYS HE3 H 2.7520 0.05 2 531 764 50 LYS C C 175.4923 0.6 1 532 764 50 LYS CA C 57.1283 0.6 1 533 764 50 LYS CB C 33.5605 0.6 1 534 764 50 LYS CG C 25.3120 0.6 1 535 764 50 LYS CD C 29.0010 0.6 1 536 764 50 LYS CE C 41.7590 0.6 1 537 764 50 LYS N N 122.0045 0.3 1 538 765 51 ARG H H 8.5844 0.05 1 539 765 51 ARG HA H 5.1770 0.05 1 540 765 51 ARG HB2 H 1.7330 0.05 2 541 765 51 ARG HB3 H 1.6360 0.05 2 542 765 51 ARG HG2 H 1.3930 0.05 2 543 765 51 ARG HG3 H 1.3930 0.05 2 544 765 51 ARG HD2 H 3.1250 0.05 2 545 765 51 ARG HD3 H 3.1250 0.05 2 546 765 51 ARG HE H 7.2973 0.05 1 547 765 51 ARG C C 174.7480 0.6 1 548 765 51 ARG CA C 54.8179 0.6 1 549 765 51 ARG CB C 34.6162 0.6 1 550 765 51 ARG CG C 26.6410 0.6 1 551 765 51 ARG CD C 43.5410 0.6 1 552 765 51 ARG N N 122.7044 0.3 1 553 765 51 ARG NE N 83.56 0.3 1 554 766 52 LYS H H 8.6097 0.05 1 555 766 52 LYS HA H 4.5140 0.05 1 556 766 52 LYS HB2 H 1.6800 0.05 2 557 766 52 LYS HB3 H 1.6800 0.05 2 558 766 52 LYS HG2 H 1.3040 0.05 2 559 766 52 LYS HG3 H 1.1190 0.05 2 560 766 52 LYS HD2 H 1.6700 0.05 2 561 766 52 LYS HD3 H 1.6700 0.05 2 562 766 52 LYS HE2 H 2.8910 0.05 2 563 766 52 LYS HE3 H 2.8910 0.05 2 564 766 52 LYS C C 173.7891 0.6 1 565 766 52 LYS CA C 55.3799 0.6 1 566 766 52 LYS CB C 35.7545 0.6 1 567 766 52 LYS CG C 25.2410 0.6 1 568 766 52 LYS CD C 29.1940 0.6 1 569 766 52 LYS CE C 42.2580 0.6 1 570 766 52 LYS N N 124.9035 0.3 1 571 767 53 THR H H 8.0500 0.05 1 572 767 53 THR HA H 5.2160 0.05 1 573 767 53 THR HB H 3.4840 0.05 1 574 767 53 THR HG2 H 1.0620 0.05 1 575 767 53 THR C C 173.6492 0.6 1 576 767 53 THR CA C 61.7264 0.6 1 577 767 53 THR CB C 70.2010 0.6 1 578 767 53 THR CG2 C 22.0860 0.6 1 579 767 53 THR N N 120.8772 0.3 1 580 768 54 PHE H H 9.4293 0.05 1 581 768 54 PHE HA H 4.4010 0.05 1 582 768 54 PHE HB2 H 2.4390 0.05 2 583 768 54 PHE HB3 H 1.4880 0.05 2 584 768 54 PHE HD1 H 7.0850 0.05 3 585 768 54 PHE C C 172.7434 0.6 1 586 768 54 PHE CA C 56.9139 0.6 1 587 768 54 PHE CB C 41.6780 0.6 1 588 768 54 PHE CD1 C 132.7600 0.6 3 589 768 54 PHE N N 127.3645 0.3 1 590 769 55 GLU H H 8.3671 0.05 1 591 769 55 GLU HA H 5.0610 0.05 1 592 769 55 GLU HB2 H 1.9270 0.05 2 593 769 55 GLU HB3 H 1.7430 0.05 2 594 769 55 GLU HG2 H 1.9350 0.05 2 595 769 55 GLU HG3 H 1.7190 0.05 2 596 769 55 GLU C C 174.8342 0.6 1 597 769 55 GLU CA C 54.5976 0.6 1 598 769 55 GLU CB C 32.8808 0.6 1 599 769 55 GLU CG C 37.3580 0.6 1 600 769 55 GLU N N 121.6533 0.3 1 601 770 56 ILE H H 9.3846 0.05 1 602 770 56 ILE HA H 4.4430 0.05 1 603 770 56 ILE HB H 2.0050 0.05 1 604 770 56 ILE HG12 H 1.6120 0.05 2 605 770 56 ILE HG13 H 1.6120 0.05 2 606 770 56 ILE HG2 H 0.7850 0.05 1 607 770 56 ILE HD1 H 1.0450 0.05 1 608 770 56 ILE C C 174.8725 0.6 1 609 770 56 ILE CA C 59.2528 0.6 1 610 770 56 ILE CB C 38.0260 0.6 1 611 770 56 ILE CG1 C 26.4990 0.6 1 612 770 56 ILE CG2 C 17.3690 0.6 1 613 770 56 ILE CD1 C 11.1730 0.6 1 614 770 56 ILE N N 129.1489 0.3 1 615 771 57 LYS H H 8.5036 0.05 1 616 771 57 LYS HA H 4.8150 0.05 1 617 771 57 LYS HB2 H 1.8390 0.05 2 618 771 57 LYS HB3 H 1.7640 0.05 2 619 771 57 LYS HG2 H 1.3970 0.05 2 620 771 57 LYS HG3 H 1.3970 0.05 2 621 771 57 LYS HD2 H 1.6780 0.05 2 622 771 57 LYS HD3 H 1.6780 0.05 2 623 771 57 LYS HE2 H 2.9370 0.05 2 624 771 57 LYS HE3 H 2.9370 0.05 2 625 771 57 LYS C C 175.7882 0.6 1 626 771 57 LYS CA C 55.8425 0.6 1 627 771 57 LYS CB C 35.2038 0.6 1 628 771 57 LYS CG C 25.3660 0.6 1 629 771 57 LYS CD C 29.3530 0.6 1 630 771 57 LYS CE C 42.0340 0.6 1 631 771 57 LYS N N 124.5573 0.3 1 632 772 58 GLU H H 8.1724 0.05 1 633 772 58 GLU HA H 3.5420 0.05 1 634 772 58 GLU HB2 H 2.1800 0.05 2 635 772 58 GLU HB3 H 1.9810 0.05 2 636 772 58 GLU HG2 H 2.1356 0.05 2 637 772 58 GLU HG3 H 2.0662 0.05 2 638 772 58 GLU C C 175.2068 0.6 1 639 772 58 GLU CA C 56.8701 0.6 1 640 772 58 GLU CB C 27.3877 0.6 1 641 772 58 GLU CG C 36.8320 0.6 1 642 772 58 GLU N N 116.1902 0.3 1 643 773 59 ILE H H 9.1788 0.05 1 644 773 59 ILE HA H 4.0030 0.05 1 645 773 59 ILE HB H 1.7690 0.05 1 646 773 59 ILE HG12 H 1.3650 0.05 2 647 773 59 ILE HG13 H 0.3768 0.05 2 648 773 59 ILE HG2 H 0.2190 0.05 1 649 773 59 ILE HD1 H 1.0280 0.05 1 650 773 59 ILE C C 178.1891 0.6 1 651 773 59 ILE CA C 63.1793 0.6 1 652 773 59 ILE CB C 39.4278 0.6 1 653 773 59 ILE CG1 C 27.6250 0.6 1 654 773 59 ILE CG2 C 14.9410 0.6 1 655 773 59 ILE CD1 C 18.2860 0.6 1 656 773 59 ILE N N 121.1076 0.3 1 657 774 60 LYS H H 9.0209 0.05 1 658 774 60 LYS HA H 4.4180 0.05 1 659 774 60 LYS HB2 H 2.1150 0.05 2 660 774 60 LYS HB3 H 1.8170 0.05 2 661 774 60 LYS HG2 H 1.3420 0.05 2 662 774 60 LYS HG3 H 1.6430 0.05 2 663 774 60 LYS HD2 H 1.7140 0.05 2 664 774 60 LYS HD3 H 1.7140 0.05 2 665 774 60 LYS HE2 H 3.0370 0.05 2 666 774 60 LYS HE3 H 3.0370 0.05 2 667 774 60 LYS C C 176.5830 0.6 1 668 774 60 LYS CA C 57.4685 0.6 1 669 774 60 LYS CB C 33.3430 0.6 1 670 774 60 LYS CG C 25.4980 0.6 1 671 774 60 LYS CD C 29.2360 0.6 1 672 774 60 LYS CE C 42.2400 0.6 1 673 774 60 LYS N N 126.9419 0.3 1 674 775 61 THR H H 7.4388 0.05 1 675 775 61 THR HA H 4.7700 0.05 1 676 775 61 THR HB H 4.6790 0.05 1 677 775 61 THR HG2 H 1.3230 0.05 1 678 775 61 THR C C 171.7643 0.6 1 679 775 61 THR CA C 59.8865 0.6 1 680 775 61 THR CB C 70.3016 0.6 1 681 775 61 THR CG2 C 21.4800 0.6 1 682 775 61 THR N N 110.0990 0.3 1 683 776 62 ASN H H 8.2870 0.05 1 684 776 62 ASN HA H 4.7880 0.05 1 685 776 62 ASN HB2 H 3.3010 0.05 2 686 776 62 ASN HB3 H 2.8300 0.05 2 687 776 62 ASN HD21 H 7.6779 0.05 2 688 776 62 ASN HD22 H 7.2314 0.05 2 689 776 62 ASN C C 174.5874 0.6 1 690 776 62 ASN CA C 54.8007 0.6 1 691 776 62 ASN CB C 38.0915 0.6 1 692 776 62 ASN N N 114.2966 0.3 1 693 776 62 ASN ND2 N 111.0696 0.3 1 694 777 63 GLU H H 7.8050 0.05 1 695 777 63 GLU HA H 5.0990 0.05 1 696 777 63 GLU HB2 H 2.0070 0.05 2 697 777 63 GLU HB3 H 1.9150 0.05 2 698 777 63 GLU HG2 H 2.1600 0.05 2 699 777 63 GLU HG3 H 2.0580 0.05 2 700 777 63 GLU C C 174.3594 0.6 1 701 777 63 GLU CA C 55.3820 0.6 1 702 777 63 GLU CB C 32.4486 0.6 1 703 777 63 GLU CG C 36.7210 0.6 1 704 777 63 GLU N N 119.5847 0.3 1 705 778 64 TYR H H 8.6532 0.05 1 706 778 64 TYR HA H 4.6780 0.05 1 707 778 64 TYR HB2 H 2.9250 0.05 2 708 778 64 TYR HB3 H 2.3190 0.05 2 709 778 64 TYR HD1 H 6.8260 0.05 3 710 778 64 TYR HE1 H 6.7230 0.05 3 711 778 64 TYR HE2 H 6.7200 0.05 3 712 778 64 TYR C C 172.4819 0.6 1 713 778 64 TYR CA C 56.9356 0.6 1 714 778 64 TYR CB C 42.8439 0.6 1 715 778 64 TYR CE1 C 118.3570 0.6 3 716 778 64 TYR CE2 C 118.3900 0.6 3 717 778 64 TYR N N 125.3173 0.3 1 718 779 65 VAL H H 7.0471 0.05 1 719 779 65 VAL HA H 3.9900 0.05 1 720 779 65 VAL HB H 1.5920 0.05 1 721 779 65 VAL HG1 H 0.6710 0.05 2 722 779 65 VAL HG2 H 0.4970 0.05 2 723 779 65 VAL C C 174.1796 0.6 1 724 779 65 VAL CA C 61.6803 0.6 1 725 779 65 VAL CB C 32.2736 0.6 1 726 779 65 VAL CG1 C 21.5570 0.6 2 727 779 65 VAL CG2 C 21.5570 0.6 2 728 779 65 VAL N N 127.3308 0.3 1 729 780 66 ILE H H 8.2299 0.05 1 730 780 66 ILE HA H 3.6470 0.05 1 731 780 66 ILE HB H 1.6050 0.05 1 732 780 66 ILE HG12 H 0.5690 0.05 2 733 780 66 ILE HG13 H 1.5780 0.05 2 734 780 66 ILE HG2 H 0.2500 0.05 1 735 780 66 ILE HD1 H 0.0240 0.05 1 736 780 66 ILE C C 175.2831 0.6 1 737 780 66 ILE CA C 61.7089 0.6 1 738 780 66 ILE CB C 39.3956 0.6 1 739 780 66 ILE CG1 C 28.0240 0.6 1 740 780 66 ILE CG2 C 15.4530 0.6 1 741 780 66 ILE CD1 C 14.4350 0.6 1 742 780 66 ILE N N 127.4001 0.3 1 743 781 67 LYS H H 8.2554 0.05 1 744 781 67 LYS HA H 5.0650 0.05 1 745 781 67 LYS HB2 H 1.6170 0.05 2 746 781 67 LYS HB3 H 1.6170 0.05 2 747 781 67 LYS HG2 H 1.2720 0.05 2 748 781 67 LYS HG3 H 1.2720 0.05 2 749 781 67 LYS HD2 H 1.4560 0.05 2 750 781 67 LYS HD3 H 1.4560 0.05 2 751 781 67 LYS HE2 H 2.6480 0.05 2 752 781 67 LYS HE3 H 2.6480 0.05 2 753 781 67 LYS C C 177.4053 0.6 1 754 781 67 LYS CA C 54.4848 0.6 1 755 781 67 LYS CB C 32.3332 0.6 1 756 781 67 LYS CG C 24.6490 0.6 1 757 781 67 LYS CD C 29.1170 0.6 1 758 781 67 LYS CE C 41.8080 0.6 1 759 781 67 LYS N N 129.0712 0.3 1 760 782 68 THR H H 8.6899 0.05 1 761 782 68 THR HA H 4.1260 0.05 1 762 782 68 THR HB H 4.3570 0.05 1 763 782 68 THR HG2 H 1.0640 0.05 1 764 782 68 THR C C 171.0654 0.6 1 765 782 68 THR CA C 61.6572 0.6 1 766 782 68 THR CB C 66.9233 0.6 1 767 782 68 THR N N 117.1809 0.3 1 768 783 69 PRO HA H 4.3920 0.05 1 769 783 69 PRO HB2 H 2.2520 0.05 2 770 783 69 PRO HB3 H 1.2830 0.05 2 771 783 69 PRO HG2 H 1.8340 0.05 2 772 783 69 PRO HG3 H 1.7220 0.05 2 773 783 69 PRO HD2 H 3.4630 0.05 2 774 783 69 PRO HD3 H 2.9630 0.05 2 775 783 69 PRO C C 175.6130 0.6 1 776 783 69 PRO CA C 62.2151 0.6 1 777 783 69 PRO CB C 31.0833 0.6 1 778 783 69 PRO CG C 27.9260 0.6 1 779 783 69 PRO CD C 49.9510 0.6 1 780 784 70 VAL H H 7.9416 0.05 1 781 784 70 VAL HA H 3.6480 0.05 1 782 784 70 VAL HB H 1.7260 0.05 1 783 784 70 VAL HG1 H 0.8450 0.05 2 784 784 70 VAL HG2 H 0.6930 0.05 2 785 784 70 VAL C C 176.4353 0.6 1 786 784 70 VAL CA C 62.6775 0.6 1 787 784 70 VAL CB C 31.4944 0.6 1 788 784 70 VAL CG1 C 21.0000 0.6 2 789 784 70 VAL CG2 C 21.4800 0.6 2 790 784 70 VAL N N 118.7240 0.3 1 791 785 71 PHE H H 8.0916 0.05 1 792 785 71 PHE HA H 4.6550 0.05 1 793 785 71 PHE HB2 H 2.8300 0.05 2 794 785 71 PHE HB3 H 2.8300 0.05 2 795 785 71 PHE HD1 H 6.7650 0.05 3 796 785 71 PHE HE1 H 6.6890 0.05 3 797 785 71 PHE C C 176.1788 0.6 1 798 785 71 PHE CA C 58.2571 0.6 1 799 785 71 PHE CB C 40.3544 0.6 1 800 785 71 PHE CD1 C 132.4325 0.6 3 801 785 71 PHE CE1 C 132.9040 0.6 3 802 785 71 PHE N N 126.0735 0.3 1 803 786 72 THR H H 8.4902 0.05 1 804 786 72 THR HA H 4.3270 0.05 1 805 786 72 THR HB H 4.4950 0.05 1 806 786 72 THR HG2 H 1.1520 0.05 1 807 786 72 THR C C 174.2155 0.6 1 808 786 72 THR CA C 62.1685 0.6 1 809 786 72 THR CB C 68.6969 0.6 1 810 786 72 THR CG2 C 21.8000 0.6 1 811 786 72 THR N N 112.9537 0.3 1 812 787 73 THR H H 7.6521 0.05 1 813 787 73 THR HA H 4.5280 0.05 1 814 787 73 THR HB H 4.0830 0.05 1 815 787 73 THR HG2 H 1.2860 0.05 1 816 787 73 THR C C 174.4858 0.6 1 817 787 73 THR CA C 61.6994 0.6 1 818 787 73 THR CB C 70.9768 0.6 1 819 787 73 THR CG2 C 21.5490 0.6 1 820 787 73 THR N N 116.7779 0.3 1 821 788 74 GLY H H 9.1011 0.05 1 822 788 74 GLY HA2 H 3.8130 0.05 2 823 788 74 GLY HA3 H 3.6080 0.05 2 824 788 74 GLY C C 171.9333 0.6 1 825 788 74 GLY CA C 44.8000 0.6 1 826 788 74 GLY N N 115.1668 0.3 1 827 789 75 GLY H H 8.6860 0.05 1 828 789 75 GLY HA2 H 4.2210 0.05 2 829 789 75 GLY HA3 H 3.6860 0.05 2 830 789 75 GLY C C 171.4254 0.6 1 831 789 75 GLY CA C 44.2050 0.6 1 832 789 75 GLY N N 107.8498 0.3 1 833 790 76 ASP H H 8.1213 0.05 1 834 790 76 ASP HA H 5.6670 0.05 1 835 790 76 ASP HB2 H 2.5910 0.05 2 836 790 76 ASP HB3 H 2.5910 0.05 2 837 790 76 ASP C C 175.7266 0.6 1 838 790 76 ASP CA C 53.7763 0.6 1 839 790 76 ASP CB C 41.8174 0.6 1 840 790 76 ASP N N 119.6992 0.3 1 841 791 77 TYR H H 9.7361 0.05 1 842 791 77 TYR HA H 5.5610 0.05 1 843 791 77 TYR HB2 H 2.7220 0.05 2 844 791 77 TYR HB3 H 2.7220 0.05 2 845 791 77 TYR HD1 H 6.7040 0.05 3 846 791 77 TYR HD2 H 6.9290 0.05 3 847 791 77 TYR HE1 H 6.3390 0.05 3 848 791 77 TYR HE2 H 6.8200 0.05 3 849 791 77 TYR C C 175.2211 0.6 1 850 791 77 TYR CA C 56.3764 0.6 1 851 791 77 TYR CB C 41.6949 0.6 1 852 791 77 TYR CD1 C 129.9600 0.6 3 853 791 77 TYR CE1 C 117.9320 0.6 3 854 791 77 TYR CE2 C 117.7700 0.6 3 855 791 77 TYR N N 123.9060 0.3 1 856 792 78 ILE H H 9.3500 0.05 1 857 792 78 ILE HA H 5.0800 0.05 1 858 792 78 ILE HB H 1.7160 0.05 1 859 792 78 ILE HG12 H 1.4380 0.05 2 860 792 78 ILE HG13 H 1.0470 0.05 2 861 792 78 ILE HG2 H 0.8600 0.05 1 862 792 78 ILE HD1 H 0.8320 0.05 1 863 792 78 ILE C C 174.6486 0.6 1 864 792 78 ILE CA C 59.3212 0.6 1 865 792 78 ILE CB C 41.7241 0.6 1 866 792 78 ILE CG1 C 27.4370 0.6 1 867 792 78 ILE CG2 C 18.1280 0.6 1 868 792 78 ILE CD1 C 12.7690 0.6 1 869 792 78 ILE N N 121.7559 0.3 1 870 793 79 LEU H H 9.2157 0.05 1 871 793 79 LEU HA H 5.5510 0.05 1 872 793 79 LEU HB2 H 1.8410 0.05 2 873 793 79 LEU HB3 H 1.3980 0.05 2 874 793 79 LEU HG H 1.7220 0.05 1 875 793 79 LEU HD1 H 0.6390 0.05 2 876 793 79 LEU HD2 H 0.6390 0.05 2 877 793 79 LEU C C 174.7894 0.6 1 878 793 79 LEU CA C 54.2558 0.6 1 879 793 79 LEU CB C 44.6865 0.6 1 880 793 79 LEU CG C 28.1220 0.6 1 881 793 79 LEU CD1 C 26.4360 0.6 2 882 793 79 LEU CD2 C 24.8100 0.6 2 883 793 79 LEU N N 129.6834 0.3 1 884 794 80 SER H H 9.1829 0.05 1 885 794 80 SER HA H 5.2440 0.05 1 886 794 80 SER HB2 H 3.6490 0.05 2 887 794 80 SER HB3 H 3.4690 0.05 2 888 794 80 SER C C 175.0014 0.6 1 889 794 80 SER CA C 55.0946 0.6 1 890 794 80 SER CB C 65.5600 0.6 1 891 794 80 SER N N 120.5481 0.3 1 892 795 81 LEU H H 9.3964 0.05 1 893 795 81 LEU HA H 4.3320 0.05 1 894 795 81 LEU HB2 H 1.9080 0.05 2 895 795 81 LEU HB3 H 1.2290 0.05 2 896 795 81 LEU HG H 1.7080 0.05 1 897 795 81 LEU HD1 H 0.7388 0.05 2 898 795 81 LEU HD2 H 0.7038 0.05 2 899 795 81 LEU C C 175.9871 0.6 1 900 795 81 LEU CA C 55.4345 0.6 1 901 795 81 LEU CB C 42.3358 0.6 1 902 795 81 LEU CG C 26.0600 0.6 1 903 795 81 LEU CD1 C 26.0600 0.6 2 904 795 81 LEU CD2 C 22.6970 0.6 2 905 795 81 LEU N N 126.3774 0.3 1 906 796 82 VAL H H 9.0189 0.05 1 907 796 82 VAL HA H 4.2930 0.05 1 908 796 82 VAL HB H 1.6400 0.05 1 909 796 82 VAL HG1 H 0.9627 0.05 2 910 796 82 VAL HG2 H 0.9017 0.05 2 911 796 82 VAL C C 177.1393 0.6 1 912 796 82 VAL CA C 64.4853 0.6 1 913 796 82 VAL CB C 33.4750 0.6 1 914 796 82 VAL CG1 C 20.9690 0.6 2 915 796 82 VAL CG2 C 20.0923 0.6 2 916 796 82 VAL N N 123.7189 0.3 1 917 797 83 SER H H 8.1680 0.05 1 918 797 83 SER HA H 5.3960 0.05 1 919 797 83 SER HB2 H 3.9390 0.05 2 920 797 83 SER HB3 H 3.7110 0.05 2 921 797 83 SER C C 171.2600 0.6 1 922 797 83 SER CA C 57.6346 0.6 1 923 797 83 SER CB C 66.0657 0.6 1 924 797 83 SER N N 112.1750 0.3 1 925 798 84 ILE H H 8.7166 0.05 1 926 798 84 ILE HA H 5.3370 0.05 1 927 798 84 ILE HB H 1.6060 0.05 1 928 798 84 ILE HG12 H 1.1230 0.05 2 929 798 84 ILE HG13 H 1.5334 0.05 2 930 798 84 ILE HG2 H 0.7710 0.05 1 931 798 84 ILE HD1 H 0.8030 0.05 1 932 798 84 ILE C C 170.1040 0.6 1 933 798 84 ILE CA C 57.8405 0.6 1 934 798 84 ILE CB C 42.5376 0.6 1 935 798 84 ILE CG1 C 29.2190 0.6 1 936 798 84 ILE CG2 C 15.8500 0.6 1 937 798 84 ILE CD1 C 16.4180 0.6 1 938 798 84 ILE N N 117.3311 0.3 1 939 799 85 LYS H H 8.7723 0.05 1 940 799 85 LYS HA H 5.7800 0.05 1 941 799 85 LYS HB2 H 1.7750 0.05 2 942 799 85 LYS HB3 H 1.6990 0.05 2 943 799 85 LYS HG2 H 1.2560 0.05 2 944 799 85 LYS HG3 H 1.6759 0.05 2 945 799 85 LYS HD2 H 1.6610 0.05 2 946 799 85 LYS HD3 H 1.5990 0.05 2 947 799 85 LYS HE2 H 2.8760 0.05 2 948 799 85 LYS HE3 H 2.9170 0.05 2 949 799 85 LYS C C 176.3011 0.6 1 950 799 85 LYS CA C 53.7711 0.6 1 951 799 85 LYS CB C 37.1263 0.6 1 952 799 85 LYS CG C 24.1930 0.6 1 953 799 85 LYS CD C 29.7860 0.6 1 954 799 85 LYS CE C 41.7790 0.6 1 955 799 85 LYS N N 128.2501 0.3 1 956 800 86 ASP H H 8.1624 0.05 1 957 800 86 ASP HA H 5.2350 0.05 1 958 800 86 ASP HB2 H 3.6710 0.05 2 959 800 86 ASP HB3 H 2.5030 0.05 2 960 800 86 ASP C C 178.0888 0.6 1 961 800 86 ASP CA C 52.0331 0.6 1 962 800 86 ASP CB C 42.4909 0.6 1 963 800 86 ASP N N 125.9860 0.3 1 964 801 87 SER H H 8.1997 0.05 1 965 801 87 SER HA H 4.1840 0.05 1 966 801 87 SER HB2 H 3.9500 0.05 2 967 801 87 SER HB3 H 3.7340 0.05 2 968 801 87 SER C C 176.0412 0.6 1 969 801 87 SER CA C 60.4984 0.6 1 970 801 87 SER CB C 62.7337 0.6 1 971 801 87 SER N N 112.4524 0.3 1 972 802 88 THR H H 8.3857 0.05 1 973 802 88 THR HA H 4.4830 0.05 1 974 802 88 THR HB H 4.4130 0.05 1 975 802 88 THR HG2 H 1.2380 0.05 1 976 802 88 THR C C 175.9510 0.6 1 977 802 88 THR CA C 62.6811 0.6 1 978 802 88 THR CB C 70.5097 0.6 1 979 802 88 THR CG2 C 21.9330 0.6 1 980 802 88 THR N N 113.4548 0.3 1 981 803 89 GLY H H 8.1017 0.05 1 982 803 89 GLY HA2 H 4.4100 0.05 2 983 803 89 GLY HA3 H 3.5280 0.05 2 984 803 89 GLY C C 173.0802 0.6 1 985 803 89 GLY CA C 45.0255 0.6 1 986 803 89 GLY N N 109.2726 0.3 1 987 804 90 CYS H H 7.6940 0.05 1 988 804 90 CYS HA H 4.2920 0.05 1 989 804 90 CYS HB2 H 2.8100 0.05 2 990 804 90 CYS HB3 H 2.7720 0.05 2 991 804 90 CYS C C 173.0556 0.6 1 992 804 90 CYS CA C 59.2474 0.6 1 993 804 90 CYS CB C 27.2793 0.6 1 994 804 90 CYS N N 121.7955 0.3 1 995 805 91 VAL H H 8.4228 0.05 1 996 805 91 VAL HA H 4.7450 0.05 1 997 805 91 VAL HB H 1.9390 0.05 1 998 805 91 VAL HG1 H 0.9410 0.05 2 999 805 91 VAL HG2 H 0.8450 0.05 2 1000 805 91 VAL C C 175.7119 0.6 1 1001 805 91 VAL CA C 61.0706 0.6 1 1002 805 91 VAL CB C 33.3106 0.6 1 1003 805 91 VAL CG1 C 21.0040 0.6 2 1004 805 91 VAL CG2 C 20.0590 0.6 2 1005 805 91 VAL N N 128.0205 0.3 1 1006 806 92 VAL H H 9.1498 0.05 1 1007 806 92 VAL HA H 4.2910 0.05 1 1008 806 92 VAL HB H 1.9370 0.05 1 1009 806 92 VAL HG1 H 1.0020 0.05 2 1010 806 92 VAL HG2 H 0.9020 0.05 2 1011 806 92 VAL C C 175.7333 0.6 1 1012 806 92 VAL CA C 61.5000 0.6 1 1013 806 92 VAL CB C 35.1916 0.6 1 1014 806 92 VAL CG1 C 22.0580 0.6 2 1015 806 92 VAL CG2 C 20.9000 0.6 2 1016 806 92 VAL N N 129.2666 0.3 1 1017 807 93 GLY H H 8.7183 0.05 1 1018 807 93 GLY HA2 H 4.3370 0.05 2 1019 807 93 GLY HA3 H 3.6770 0.05 2 1020 807 93 GLY C C 173.8170 0.6 1 1021 807 93 GLY CA C 45.2367 0.6 1 1022 807 93 GLY N N 114.7013 0.3 1 1023 808 94 LEU H H 7.9052 0.05 1 1024 808 94 LEU HA H 4.5370 0.05 1 1025 808 94 LEU HB2 H 1.4900 0.05 2 1026 808 94 LEU HB3 H 1.2480 0.05 2 1027 808 94 LEU HG H 1.6700 0.05 1 1028 808 94 LEU HD1 H 0.7320 0.05 2 1029 808 94 LEU HD2 H 1.0090 0.05 2 1030 808 94 LEU C C 175.4899 0.6 1 1031 808 94 LEU CA C 54.7081 0.6 1 1032 808 94 LEU CB C 44.2324 0.6 1 1033 808 94 LEU CG C 27.0100 0.6 1 1034 808 94 LEU CD1 C 27.7300 0.6 2 1035 808 94 LEU CD2 C 23.6260 0.6 2 1036 808 94 LEU N N 126.0405 0.3 1 1037 809 95 SER H H 8.7854 0.05 1 1038 809 95 SER HA H 4.7670 0.05 1 1039 809 95 SER HB2 H 3.8670 0.05 2 1040 809 95 SER HB3 H 3.7580 0.05 2 1041 809 95 SER C C 174.1203 0.6 1 1042 809 95 SER CA C 56.4660 0.6 1 1043 809 95 SER CB C 62.8801 0.6 1 1044 809 95 SER N N 119.0411 0.3 1 1045 810 96 GLN H H 8.8253 0.05 1 1046 810 96 GLN HA H 4.8140 0.05 1 1047 810 96 GLN HB2 H 2.7400 0.05 2 1048 810 96 GLN HB3 H 1.6900 0.05 2 1049 810 96 GLN HG2 H 2.9500 0.05 2 1050 810 96 GLN HG3 H 2.3400 0.05 2 1051 810 96 GLN HE21 H 7.4726 0.05 2 1052 810 96 GLN HE22 H 7.0195 0.05 2 1053 810 96 GLN C C 173.4296 0.6 1 1054 810 96 GLN CA C 53.1036 0.6 1 1055 810 96 GLN CB C 30.3717 0.6 1 1056 810 96 GLN CG C 33.5920 0.6 1 1057 810 96 GLN N N 124.4695 0.3 1 1058 810 96 GLN NE2 N 113.4136 0.3 1 1059 811 97 PRO HA H 4.3540 0.05 1 1060 811 97 PRO HB2 H 2.3980 0.05 2 1061 811 97 PRO HB3 H 1.7970 0.05 2 1062 811 97 PRO HG2 H 2.1300 0.05 2 1063 811 97 PRO HG3 H 2.0070 0.05 2 1064 811 97 PRO HD2 H 3.7660 0.05 2 1065 811 97 PRO HD3 H 3.7330 0.05 2 1066 811 97 PRO C C 177.1203 0.6 1 1067 811 97 PRO CA C 64.1166 0.6 1 1068 811 97 PRO CB C 31.7748 0.6 1 1069 811 97 PRO CG C 28.0770 0.6 1 1070 811 97 PRO CD C 50.5060 0.6 1 1071 812 98 ASP H H 8.3682 0.05 1 1072 812 98 ASP HA H 4.9630 0.05 1 1073 812 98 ASP HB2 H 2.7630 0.05 2 1074 812 98 ASP HB3 H 2.4900 0.05 2 1075 812 98 ASP C C 175.6878 0.6 1 1076 812 98 ASP CA C 53.4898 0.6 1 1077 812 98 ASP CB C 42.9322 0.6 1 1078 812 98 ASP N N 123.7844 0.3 1 1079 813 99 ALA H H 8.6855 0.05 1 1080 813 99 ALA HA H 4.8170 0.05 1 1081 813 99 ALA HB H 1.3080 0.05 1 1082 813 99 ALA C C 175.5976 0.6 1 1083 813 99 ALA CA C 50.7953 0.6 1 1084 813 99 ALA CB C 21.0247 0.6 1 1085 813 99 ALA N N 121.2700 0.3 1 1086 814 100 LYS H H 8.6530 0.05 1 1087 814 100 LYS HA H 4.7890 0.05 1 1088 814 100 LYS HB2 H 1.8370 0.05 2 1089 814 100 LYS HB3 H 1.7220 0.05 2 1090 814 100 LYS HG2 H 1.4390 0.05 2 1091 814 100 LYS HG3 H 1.2910 0.05 2 1092 814 100 LYS HD2 H 1.8200 0.05 2 1093 814 100 LYS HD3 H 1.6750 0.05 2 1094 814 100 LYS C C 174.9930 0.6 1 1095 814 100 LYS CA C 55.7686 0.6 1 1096 814 100 LYS CB C 33.4190 0.6 1 1097 814 100 LYS CG C 25.2430 0.6 1 1098 814 100 LYS CD C 29.1070 0.6 1 1099 814 100 LYS CE C 41.9370 0.6 1 1100 814 100 LYS N N 123.1527 0.3 1 1101 815 101 ILE H H 8.8870 0.05 1 1102 815 101 ILE HA H 4.5190 0.05 1 1103 815 101 ILE HB H 1.5040 0.05 1 1104 815 101 ILE HG12 H 0.9000 0.05 2 1105 815 101 ILE HG13 H 1.5070 0.05 2 1106 815 101 ILE HG2 H 0.3460 0.05 1 1107 815 101 ILE HD1 H 0.7730 0.05 1 1108 815 101 ILE C C 174.5937 0.6 1 1109 815 101 ILE CA C 60.4703 0.6 1 1110 815 101 ILE CB C 41.0721 0.6 1 1111 815 101 ILE CG1 C 27.5280 0.6 1 1112 815 101 ILE CG2 C 17.9160 0.6 1 1113 815 101 ILE CD1 C 14.4370 0.6 1 1114 815 101 ILE N N 124.5381 0.3 1 1115 816 102 GLN H H 8.8282 0.05 1 1116 816 102 GLN HA H 5.0270 0.05 1 1117 816 102 GLN HB2 H 2.1390 0.05 2 1118 816 102 GLN HB3 H 1.9830 0.05 2 1119 816 102 GLN HG2 H 2.3290 0.05 2 1120 816 102 GLN HG3 H 2.1560 0.05 2 1121 816 102 GLN HE21 H 7.9292 0.05 2 1122 816 102 GLN HE22 H 6.8229 0.05 2 1123 816 102 GLN C C 174.4754 0.6 1 1124 816 102 GLN CA C 55.3869 0.6 1 1125 816 102 GLN CB C 31.1490 0.6 1 1126 816 102 GLN CG C 34.5260 0.6 1 1127 816 102 GLN N N 127.5156 0.3 1 1128 816 102 GLN NE2 N 112.1731 0.3 1 1129 817 103 VAL H H 9.0209 0.05 1 1130 817 103 VAL HA H 4.5730 0.05 1 1131 817 103 VAL HB H 2.3350 0.05 1 1132 817 103 VAL HG1 H 0.7150 0.05 2 1133 817 103 VAL HG2 H 0.3960 0.05 2 1134 817 103 VAL C C 176.7828 0.6 1 1135 817 103 VAL CA C 61.4833 0.6 1 1136 817 103 VAL CB C 32.3295 0.6 1 1137 817 103 VAL CG1 C 21.6190 0.6 2 1138 817 103 VAL CG2 C 21.6190 0.6 2 1139 817 103 VAL N N 126.9419 0.3 1 1140 818 104 ARG H H 8.6967 0.05 1 1141 818 104 ARG HA H 4.7840 0.05 1 1142 818 104 ARG HB2 H 1.9320 0.05 2 1143 818 104 ARG HB3 H 1.8240 0.05 2 1144 818 104 ARG HG2 H 1.5540 0.05 2 1145 818 104 ARG HG3 H 1.5540 0.05 2 1146 818 104 ARG HD2 H 3.3550 0.05 2 1147 818 104 ARG HD3 H 3.1240 0.05 2 1148 818 104 ARG C C 175.4923 0.6 1 1149 818 104 ARG CA C 54.1096 0.6 1 1150 818 104 ARG CB C 33.4307 0.6 1 1151 818 104 ARG CG C 27.0370 0.6 1 1152 818 104 ARG CD C 42.9150 0.6 1 1153 818 104 ARG N N 127.9839 0.3 1 1154 819 105 ARG H H 8.6665 0.05 1 1155 819 105 ARG HA H 4.2960 0.05 1 1156 819 105 ARG HB2 H 1.8400 0.05 2 1157 819 105 ARG HB3 H 1.7990 0.05 2 1158 819 105 ARG HG2 H 1.6120 0.05 2 1159 819 105 ARG HG3 H 1.5767 0.05 2 1160 819 105 ARG HD2 H 3.1800 0.05 2 1161 819 105 ARG HD3 H 3.1800 0.05 2 1162 819 105 ARG C C 175.7266 0.6 1 1163 819 105 ARG CA C 56.6970 0.6 1 1164 819 105 ARG CB C 31.2181 0.6 1 1165 819 105 ARG CG C 27.5380 0.6 1 1166 819 105 ARG CD C 43.4270 0.6 1 1167 819 105 ARG N N 121.2278 0.3 1 1168 820 106 ASP H H 8.5665 0.05 1 1169 820 106 ASP HA H 4.6430 0.05 1 1170 820 106 ASP HB2 H 2.7000 0.05 2 1171 820 106 ASP HB3 H 2.7520 0.05 2 1172 820 106 ASP C C 176.1426 0.6 1 1173 820 106 ASP CA C 54.1020 0.6 1 1174 820 106 ASP CB C 41.4304 0.6 1 1175 820 106 ASP N N 122.2156 0.3 1 1176 821 107 GLU H H 8.5739 0.05 1 1177 821 107 GLU HA H 4.2930 0.05 1 1178 821 107 GLU HB2 H 2.1030 0.05 2 1179 821 107 GLU HB3 H 1.8930 0.05 2 1180 821 107 GLU HG2 H 2.2090 0.05 2 1181 821 107 GLU HG3 H 2.2650 0.05 2 1182 821 107 GLU C C 177.1055 0.6 1 1183 821 107 GLU CA C 56.8883 0.6 1 1184 821 107 GLU CB C 30.0196 0.6 1 1185 821 107 GLU CG C 36.3050 0.6 1 1186 821 107 GLU N N 122.8553 0.3 1 1187 822 108 GLY H H 8.5360 0.05 1 1188 822 108 GLY HA2 H 3.8640 0.05 2 1189 822 108 GLY HA3 H 3.8640 0.05 2 1190 822 108 GLY C C 174.1262 0.6 1 1191 822 108 GLY CA C 45.4403 0.6 1 1192 822 108 GLY N N 108.9427 0.3 1 1193 823 109 HIS H H 8.1055 0.05 1 1194 823 109 HIS HA H 4.5400 0.05 1 1195 823 109 HIS HB2 H 2.9750 0.05 2 1196 823 109 HIS HB3 H 3.0300 0.05 2 1197 823 109 HIS HD2 H 6.9550 0.05 1 1198 823 109 HIS C C 175.0597 0.6 1 1199 823 109 HIS CA C 55.9022 0.6 1 1200 823 109 HIS CB C 29.7537 0.6 1 1201 823 109 HIS N N 118.7278 0.3 1 stop_ save_