data_19502 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Protein structure ; _BMRB_accession_number 19502 _BMRB_flat_file_name bmr19502.str _Entry_type original _Submission_date 2013-09-17 _Accession_date 2013-09-17 _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 Barraud Pierre . . 2 Allain Frederic 'H. T.' . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 514 "13C chemical shifts" 284 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-06 original author . stop_ _Original_release_date 2014-05-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A bimodular nuclear localization signal assembled via an extended double-stranded RNA-binding domain acts as an RNA-sensing signal for transportin 1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24753571 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barraud Pierre . . 2 Banerjee Silpi . . 3 Mohamed Weaam I. . 4 Jantsch Michael F. . 5 Allain 'Frederic H-T' . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name dsRBD3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label dsRBD3 $dsRBD3 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_dsRBD3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common dsRBD3 _Molecular_mass 10452.122 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; GSSHHHHHHSSGLVPRGSHM MPNKVRKIGELVRYLNTNPV GGLLEYARSHGFAAEFKLVD QSGPPHEPKFVYQAKVGGRW FPAVCAHSKKQGKQEAADAA LRVLIGENEKAER ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 689 GLY 2 690 SER 3 691 SER 4 692 HIS 5 693 HIS 6 694 HIS 7 695 HIS 8 696 HIS 9 697 HIS 10 698 SER 11 699 SER 12 700 GLY 13 701 LEU 14 702 VAL 15 703 PRO 16 704 ARG 17 705 GLY 18 706 SER 19 707 HIS 20 708 MET 21 709 MET 22 710 PRO 23 711 ASN 24 712 LYS 25 713 VAL 26 714 ARG 27 715 LYS 28 716 ILE 29 717 GLY 30 718 GLU 31 719 LEU 32 720 VAL 33 721 ARG 34 722 TYR 35 723 LEU 36 724 ASN 37 725 THR 38 726 ASN 39 727 PRO 40 728 VAL 41 729 GLY 42 730 GLY 43 731 LEU 44 732 LEU 45 733 GLU 46 734 TYR 47 735 ALA 48 736 ARG 49 737 SER 50 738 HIS 51 739 GLY 52 740 PHE 53 741 ALA 54 742 ALA 55 743 GLU 56 744 PHE 57 745 LYS 58 746 LEU 59 747 VAL 60 748 ASP 61 749 GLN 62 750 SER 63 751 GLY 64 752 PRO 65 753 PRO 66 754 HIS 67 755 GLU 68 756 PRO 69 757 LYS 70 758 PHE 71 759 VAL 72 760 TYR 73 761 GLN 74 762 ALA 75 763 LYS 76 764 VAL 77 765 GLY 78 766 GLY 79 767 ARG 80 768 TRP 81 769 PHE 82 770 PRO 83 771 ALA 84 772 VAL 85 773 CYS 86 774 ALA 87 775 HIS 88 776 SER 89 777 LYS 90 778 LYS 91 779 GLN 92 780 GLY 93 781 LYS 94 782 GLN 95 783 GLU 96 784 ALA 97 785 ALA 98 786 ASP 99 787 ALA 100 788 ALA 101 789 LEU 102 790 ARG 103 791 VAL 104 792 LEU 105 793 ILE 106 794 GLY 107 795 GLU 108 796 ASN 109 797 GLU 110 798 LYS 111 799 ALA 112 800 GLU 113 801 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-06-11 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MDR "Solution Structure Of The Third Double-stranded Rna-binding Domain (dsrbd3) Of Human Adenosine-deaminase Adar1" 100.00 113 100.00 100.00 3.06e-76 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $dsRBD3 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 $dsRBD3 'recombinant technology' . Escherichia coli BL21(DE3)codon+RIL pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C-15N_H2O _Saveframe_category sample _Sample_type solution _Details 'pH 7.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $dsRBD3 . mM 0.7 0.9 '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_13C-15N_D20 _Saveframe_category sample _Sample_type solution _Details 'pH 7.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $dsRBD3 . mM 0.7 0.9 '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ save_15N_H20 _Saveframe_category sample _Sample_type solution _Details 'pH 7.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $dsRBD3 . mM 0.7 0.9 '[U-99% 15N]' 'sodium phosphate' 20 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_1H_D2O _Saveframe_category sample _Sample_type solution _Details 'pH 7.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $dsRBD3 . mM 0.7 0.9 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_ATNOS _Saveframe_category software _Name ATNOS _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_CING _Saveframe_category software _Name CING _Version . loop_ _Vendor _Address _Electronic_address 'Nabuurs, Spronk, Krieger, Maassen, Vriend and Vuister' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_5 _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 $15N_H20 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $13C-15N_H2O save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $13C-15N_D20 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C-15N_H2O save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C-15N_H2O save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C-15N_H2O save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C-15N_D20 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $1H_D2O save_ save_2D_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $1H_D2O save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_H20 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $13C-15N_H2O save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $13C-15N_H2O save_ save_15N{1H}-HeteroNOE_13 _Saveframe_category NMR_applied_experiment _Experiment_name 15N{1H}-HeteroNOE _Sample_label $15N_H20 save_ save_long-range_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'long-range 2D 1H-15N HSQC' _Sample_label $15N_H20 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' 120 5 mM pH 7.0 0.2 pH pressure 1 . atm temperature 313.0 0.25 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 . 'separate tube (no insert) similar to the experimental sample tube' . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 'long-range 2D 1H-15N HSQC' stop_ loop_ _Sample_label $1H_D2O $15N_H20 $13C-15N_H2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name dsRBD3 _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 1 713 25 VAL H H 8.051 0.020 1 2 713 25 VAL HA H 4.120 0.020 1 3 713 25 VAL HB H 2.133 0.020 1 4 713 25 VAL HG1 H 1.000 0.020 1 5 713 25 VAL CA C 63.009 0.300 1 6 713 25 VAL CB C 32.747 0.300 1 7 713 25 VAL CG1 C 21.392 0.300 1 8 713 25 VAL N N 120.649 0.300 1 9 715 27 LYS HA H 4.481 0.020 1 10 715 27 LYS HB2 H 1.916 0.020 2 11 715 27 LYS HB3 H 2.027 0.020 2 12 715 27 LYS HG2 H 1.533 0.020 2 13 715 27 LYS HG3 H 1.599 0.020 2 14 715 27 LYS HD2 H 1.803 0.020 1 15 715 27 LYS HD3 H 1.803 0.020 1 16 715 27 LYS CA C 56.754 0.300 1 17 715 27 LYS CB C 33.015 0.300 1 18 715 27 LYS CG C 25.068 0.300 1 19 715 27 LYS CD C 29.195 0.300 1 20 716 28 ILE H H 8.406 0.020 1 21 716 28 ILE HA H 4.099 0.020 1 22 716 28 ILE HB H 2.032 0.020 1 23 716 28 ILE HG12 H 1.381 0.020 2 24 716 28 ILE HG13 H 1.659 0.020 2 25 716 28 ILE HG2 H 1.028 0.020 1 26 716 28 ILE HD1 H 0.982 0.020 1 27 716 28 ILE CA C 62.829 0.300 1 28 716 28 ILE CB C 38.166 0.300 1 29 716 28 ILE CG1 C 28.475 0.300 1 30 716 28 ILE CG2 C 18.290 0.300 1 31 716 28 ILE CD1 C 13.326 0.300 1 32 716 28 ILE N N 121.593 0.300 1 33 717 29 GLY H H 8.476 0.020 1 34 717 29 GLY HA2 H 4.039 0.020 2 35 717 29 GLY HA3 H 3.971 0.020 2 36 717 29 GLY CA C 46.674 0.300 1 37 717 29 GLY N N 108.628 0.300 1 38 718 30 GLU H H 8.055 0.020 1 39 718 30 GLU HA H 4.277 0.020 1 40 718 30 GLU HB2 H 2.231 0.020 1 41 718 30 GLU HB3 H 2.231 0.020 1 42 718 30 GLU HG2 H 2.448 0.020 2 43 718 30 GLU HG3 H 2.393 0.020 2 44 718 30 GLU CA C 58.187 0.300 1 45 718 30 GLU CB C 30.037 0.300 1 46 718 30 GLU CG C 36.889 0.300 1 47 718 30 GLU N N 119.944 0.300 1 48 719 31 LEU H H 8.098 0.020 1 49 719 31 LEU HA H 4.378 0.020 1 50 719 31 LEU HB2 H 2.034 0.020 1 51 719 31 LEU HB3 H 1.506 0.020 1 52 719 31 LEU HG H 0.920 0.020 1 53 719 31 LEU HD1 H 0.900 0.020 2 54 719 31 LEU HD2 H 1.026 0.020 2 55 719 31 LEU CA C 57.342 0.300 1 56 719 31 LEU CB C 42.040 0.300 1 57 719 31 LEU CG C 26.059 0.300 1 58 719 31 LEU CD1 C 22.941 0.300 1 59 719 31 LEU CD2 C 21.196 0.300 1 60 719 31 LEU N N 118.538 0.300 1 61 720 32 VAL H H 7.838 0.020 1 62 720 32 VAL HA H 3.704 0.020 1 63 720 32 VAL HB H 2.203 0.020 1 64 720 32 VAL HG1 H 1.140 0.020 2 65 720 32 VAL HG2 H 1.037 0.020 2 66 720 32 VAL CA C 65.619 0.300 1 67 720 32 VAL CB C 31.924 0.300 1 68 720 32 VAL CG1 C 22.406 0.300 1 69 720 32 VAL CG2 C 21.197 0.300 1 70 720 32 VAL N N 117.613 0.300 1 71 721 33 ARG H H 7.614 0.020 1 72 721 33 ARG HA H 4.179 0.020 1 73 721 33 ARG HB2 H 1.787 0.020 1 74 721 33 ARG HB3 H 1.787 0.020 1 75 721 33 ARG HG2 H 1.499 0.020 1 76 721 33 ARG HG3 H 1.329 0.020 1 77 721 33 ARG HD2 H 3.114 0.020 1 78 721 33 ARG HD3 H 3.114 0.020 1 79 721 33 ARG CA C 58.420 0.300 1 80 721 33 ARG CB C 29.587 0.300 1 81 721 33 ARG CG C 26.954 0.300 1 82 721 33 ARG CD C 43.471 0.300 1 83 721 33 ARG N N 118.905 0.300 1 84 722 34 TYR H H 7.885 0.020 1 85 722 34 TYR HA H 4.349 0.020 1 86 722 34 TYR HB2 H 2.921 0.020 1 87 722 34 TYR HB3 H 3.123 0.020 1 88 722 34 TYR HD1 H 7.296 0.020 1 89 722 34 TYR HD2 H 7.296 0.020 1 90 722 34 TYR HE1 H 6.847 0.020 1 91 722 34 TYR HE2 H 6.847 0.020 1 92 722 34 TYR CA C 60.065 0.300 1 93 722 34 TYR CB C 38.831 0.300 1 94 722 34 TYR CD1 C 133.290 0.300 1 95 722 34 TYR CE1 C 118.171 0.300 1 96 722 34 TYR N N 117.574 0.300 1 97 723 35 LEU H H 7.794 0.020 1 98 723 35 LEU HA H 3.995 0.020 1 99 723 35 LEU HB2 H 1.725 0.020 1 100 723 35 LEU HB3 H 1.725 0.020 1 101 723 35 LEU HG H 1.701 0.020 1 102 723 35 LEU HD1 H 0.968 0.020 2 103 723 35 LEU HD2 H 0.902 0.020 2 104 723 35 LEU CA C 57.555 0.300 1 105 723 35 LEU CB C 42.038 0.300 1 106 723 35 LEU CG C 26.762 0.300 1 107 723 35 LEU CD1 C 25.475 0.300 1 108 723 35 LEU CD2 C 25.109 0.300 1 109 723 35 LEU N N 120.520 0.300 1 110 724 36 ASN H H 8.892 0.020 1 111 724 36 ASN HA H 4.612 0.020 1 112 724 36 ASN HB2 H 3.010 0.020 1 113 724 36 ASN HB3 H 3.010 0.020 1 114 724 36 ASN HD21 H 7.585 0.020 2 115 724 36 ASN HD22 H 6.933 0.020 2 116 724 36 ASN CA C 55.237 0.300 1 117 724 36 ASN CB C 39.277 0.300 1 118 724 36 ASN N N 115.161 0.300 1 119 724 36 ASN ND2 N 112.578 0.300 1 120 725 37 THR H H 7.874 0.020 1 121 725 37 THR HA H 4.527 0.020 1 122 725 37 THR HB H 4.156 0.020 1 123 725 37 THR HG2 H 1.269 0.020 1 124 725 37 THR CA C 62.903 0.300 1 125 725 37 THR CB C 70.619 0.300 1 126 725 37 THR CG2 C 21.860 0.300 1 127 725 37 THR N N 110.273 0.300 1 128 726 38 ASN H H 8.613 0.020 1 129 726 38 ASN HA H 5.139 0.020 1 130 726 38 ASN HB2 H 3.088 0.020 1 131 726 38 ASN HB3 H 3.088 0.020 1 132 726 38 ASN HD21 H 7.896 0.020 2 133 726 38 ASN HD22 H 7.173 0.020 2 134 726 38 ASN CA C 51.838 0.300 1 135 726 38 ASN CB C 37.907 0.300 1 136 726 38 ASN N N 117.048 0.300 1 137 726 38 ASN ND2 N 111.341 0.300 1 138 727 39 PRO HA H 4.064 0.020 1 139 727 39 PRO HB2 H 2.363 0.020 1 140 727 39 PRO HB3 H 1.929 0.020 1 141 727 39 PRO HG2 H 2.350 0.020 2 142 727 39 PRO HG3 H 2.111 0.020 2 143 727 39 PRO HD2 H 3.988 0.020 2 144 727 39 PRO HD3 H 3.603 0.020 2 145 727 39 PRO CA C 65.509 0.300 1 146 727 39 PRO CB C 31.445 0.300 1 147 727 39 PRO CG C 28.464 0.300 1 148 727 39 PRO CD C 50.344 0.300 1 149 728 40 VAL H H 8.182 0.020 1 150 728 40 VAL HA H 3.400 0.020 1 151 728 40 VAL HB H 2.047 0.020 1 152 728 40 VAL HG1 H 0.759 0.020 2 153 728 40 VAL HG2 H 0.872 0.020 2 154 728 40 VAL CA C 67.566 0.300 1 155 728 40 VAL CB C 31.426 0.300 1 156 728 40 VAL CG1 C 23.218 0.300 1 157 728 40 VAL CG2 C 21.093 0.300 1 158 728 40 VAL N N 118.643 0.300 1 159 729 41 GLY H H 7.297 0.020 1 160 729 41 GLY HA2 H 3.794 0.020 1 161 729 41 GLY HA3 H 3.794 0.020 1 162 729 41 GLY CA C 47.650 0.300 1 163 729 41 GLY N N 105.307 0.300 1 164 730 42 GLY H H 8.080 0.020 1 165 730 42 GLY HA2 H 2.697 0.020 1 166 730 42 GLY HA3 H 2.963 0.020 1 167 730 42 GLY CA C 46.692 0.300 1 168 730 42 GLY N N 109.038 0.300 1 169 731 43 LEU H H 8.287 0.020 1 170 731 43 LEU HA H 4.036 0.020 1 171 731 43 LEU HB2 H 1.997 0.020 1 172 731 43 LEU HB3 H 1.421 0.020 1 173 731 43 LEU HG H 1.533 0.020 1 174 731 43 LEU HD1 H 0.572 0.020 2 175 731 43 LEU HD2 H 0.585 0.020 2 176 731 43 LEU CA C 57.596 0.300 1 177 731 43 LEU CB C 42.215 0.300 1 178 731 43 LEU CG C 26.772 0.300 1 179 731 43 LEU CD1 C 23.655 0.300 1 180 731 43 LEU CD2 C 26.350 0.300 1 181 731 43 LEU N N 123.822 0.300 1 182 732 44 LEU H H 8.412 0.020 1 183 732 44 LEU HA H 4.086 0.020 1 184 732 44 LEU HB2 H 1.977 0.020 1 185 732 44 LEU HB3 H 1.630 0.020 1 186 732 44 LEU HG H 2.013 0.020 1 187 732 44 LEU HD1 H 0.989 0.020 2 188 732 44 LEU HD2 H 0.996 0.020 2 189 732 44 LEU CA C 58.508 0.300 1 190 732 44 LEU CB C 40.983 0.300 1 191 732 44 LEU CG C 27.706 0.300 1 192 732 44 LEU CD1 C 23.226 0.300 1 193 732 44 LEU CD2 C 25.149 0.300 1 194 732 44 LEU N N 118.759 0.300 1 195 733 45 GLU H H 8.003 0.020 1 196 733 45 GLU HA H 4.273 0.020 1 197 733 45 GLU HB2 H 2.058 0.020 2 198 733 45 GLU HB3 H 2.024 0.020 2 199 733 45 GLU HG2 H 2.416 0.020 2 200 733 45 GLU HG3 H 2.292 0.020 2 201 733 45 GLU CA C 59.073 0.300 1 202 733 45 GLU CB C 28.980 0.300 1 203 733 45 GLU CG C 35.764 0.300 1 204 733 45 GLU N N 121.155 0.300 1 205 734 46 TYR H H 8.419 0.020 1 206 734 46 TYR HA H 4.181 0.020 1 207 734 46 TYR HB2 H 3.108 0.020 1 208 734 46 TYR HB3 H 3.226 0.020 1 209 734 46 TYR HD1 H 6.971 0.020 1 210 734 46 TYR HD2 H 6.971 0.020 1 211 734 46 TYR HE1 H 6.620 0.020 1 212 734 46 TYR HE2 H 6.620 0.020 1 213 734 46 TYR CA C 61.959 0.300 1 214 734 46 TYR CB C 37.844 0.300 1 215 734 46 TYR CD2 C 132.606 0.300 1 216 734 46 TYR CE2 C 118.193 0.300 1 217 734 46 TYR N N 122.518 0.300 1 218 735 47 ALA H H 8.777 0.020 1 219 735 47 ALA HA H 3.812 0.020 1 220 735 47 ALA HB H 1.579 0.020 1 221 735 47 ALA CA C 56.172 0.300 1 222 735 47 ALA CB C 18.833 0.300 1 223 735 47 ALA N N 122.353 0.300 1 224 736 48 ARG H H 8.570 0.020 1 225 736 48 ARG HA H 4.173 0.020 1 226 736 48 ARG HB2 H 1.973 0.020 1 227 736 48 ARG HB3 H 2.084 0.020 1 228 736 48 ARG HG2 H 1.817 0.020 2 229 736 48 ARG HG3 H 1.716 0.020 2 230 736 48 ARG HD2 H 3.305 0.020 1 231 736 48 ARG HD3 H 3.239 0.020 1 232 736 48 ARG CA C 59.523 0.300 1 233 736 48 ARG CB C 30.156 0.300 1 234 736 48 ARG CG C 27.081 0.300 1 235 736 48 ARG CD C 43.425 0.300 1 236 736 48 ARG N N 118.852 0.300 1 237 737 49 SER H H 8.257 0.020 1 238 737 49 SER HA H 4.149 0.020 1 239 737 49 SER HB2 H 3.932 0.020 1 240 737 49 SER HB3 H 3.865 0.020 1 241 737 49 SER CA C 61.300 0.300 1 242 737 49 SER CB C 63.166 0.300 1 243 737 49 SER N N 115.125 0.300 1 244 738 50 HIS H H 7.300 0.020 1 245 738 50 HIS HA H 4.340 0.020 1 246 738 50 HIS HB2 H 2.825 0.020 1 247 738 50 HIS HB3 H 2.171 0.020 1 248 738 50 HIS HD2 H 6.684 0.020 1 249 738 50 HIS HE1 H 7.850 0.020 1 250 738 50 HIS CA C 57.008 0.300 1 251 738 50 HIS CB C 30.530 0.300 1 252 738 50 HIS CD2 C 122.333 0.300 1 253 738 50 HIS CE1 C 137.724 0.300 1 254 738 50 HIS N N 117.591 0.300 1 255 738 50 HIS ND1 N 195.886 0.300 1 256 738 50 HIS NE2 N 203.215 0.300 1 257 739 51 GLY H H 7.638 0.020 1 258 739 51 GLY HA2 H 3.773 0.020 1 259 739 51 GLY HA3 H 3.878 0.020 1 260 739 51 GLY CA C 46.131 0.300 1 261 739 51 GLY N N 107.604 0.300 1 262 740 52 PHE H H 8.138 0.020 1 263 740 52 PHE HA H 5.187 0.020 1 264 740 52 PHE HB2 H 2.563 0.020 1 265 740 52 PHE HB3 H 3.312 0.020 1 266 740 52 PHE HD1 H 7.080 0.020 1 267 740 52 PHE HD2 H 7.080 0.020 1 268 740 52 PHE HE1 H 7.384 0.020 1 269 740 52 PHE HE2 H 7.384 0.020 1 270 740 52 PHE HZ H 7.379 0.020 1 271 740 52 PHE CA C 54.403 0.300 1 272 740 52 PHE CB C 42.982 0.300 1 273 740 52 PHE CD2 C 131.144 0.300 1 274 740 52 PHE CE2 C 131.543 0.300 1 275 740 52 PHE CZ C 130.043 0.300 1 276 740 52 PHE N N 118.114 0.300 1 277 741 53 ALA H H 8.550 0.020 1 278 741 53 ALA HA H 4.655 0.020 1 279 741 53 ALA HB H 1.411 0.020 1 280 741 53 ALA CA C 51.271 0.300 1 281 741 53 ALA CB C 19.976 0.300 1 282 741 53 ALA N N 122.577 0.300 1 283 742 54 ALA H H 8.511 0.020 1 284 742 54 ALA HA H 4.906 0.020 1 285 742 54 ALA HB H 1.105 0.020 1 286 742 54 ALA CA C 51.029 0.300 1 287 742 54 ALA CB C 20.360 0.300 1 288 742 54 ALA N N 124.016 0.300 1 289 743 55 GLU H H 8.628 0.020 1 290 743 55 GLU HA H 4.550 0.020 1 291 743 55 GLU HB2 H 1.912 0.020 2 292 743 55 GLU HB3 H 1.831 0.020 2 293 743 55 GLU HG2 H 2.087 0.020 2 294 743 55 GLU HG3 H 2.016 0.020 2 295 743 55 GLU CA C 54.766 0.300 1 296 743 55 GLU CB C 33.989 0.300 1 297 743 55 GLU CG C 36.561 0.300 1 298 743 55 GLU N N 120.968 0.300 1 299 744 56 PHE H H 8.792 0.020 1 300 744 56 PHE HA H 4.815 0.020 1 301 744 56 PHE HB2 H 3.115 0.020 1 302 744 56 PHE HB3 H 2.738 0.020 1 303 744 56 PHE HD1 H 7.103 0.020 1 304 744 56 PHE HD2 H 7.103 0.020 1 305 744 56 PHE HE1 H 7.157 0.020 1 306 744 56 PHE HE2 H 7.157 0.020 1 307 744 56 PHE HZ H 7.000 0.020 1 308 744 56 PHE CA C 57.171 0.300 1 309 744 56 PHE CB C 40.375 0.300 1 310 744 56 PHE CD2 C 131.604 0.300 1 311 744 56 PHE CE2 C 131.194 0.300 1 312 744 56 PHE CZ C 128.548 0.300 1 313 744 56 PHE N N 120.078 0.300 1 314 745 57 LYS H H 9.180 0.020 1 315 745 57 LYS HA H 4.593 0.020 1 316 745 57 LYS HB2 H 2.061 0.020 1 317 745 57 LYS HB3 H 2.033 0.020 1 318 745 57 LYS HG2 H 1.375 0.020 1 319 745 57 LYS HG3 H 1.520 0.020 1 320 745 57 LYS HD2 H 1.816 0.020 1 321 745 57 LYS HD3 H 1.816 0.020 1 322 745 57 LYS HE2 H 3.154 0.020 2 323 745 57 LYS HE3 H 2.994 0.020 2 324 745 57 LYS CA C 55.070 0.300 1 325 745 57 LYS CB C 33.545 0.300 1 326 745 57 LYS CG C 24.759 0.300 1 327 745 57 LYS CD C 29.036 0.300 1 328 745 57 LYS CE C 42.494 0.300 1 329 745 57 LYS N N 124.937 0.300 1 330 746 58 LEU H H 8.687 0.020 1 331 746 58 LEU HA H 3.924 0.020 1 332 746 58 LEU HB2 H 1.906 0.020 2 333 746 58 LEU HB3 H 1.206 0.020 2 334 746 58 LEU HG H 1.257 0.020 1 335 746 58 LEU HD1 H 0.945 0.020 2 336 746 58 LEU HD2 H 0.769 0.020 2 337 746 58 LEU CA C 54.698 0.300 1 338 746 58 LEU CB C 40.579 0.300 1 339 746 58 LEU CG C 27.582 0.300 1 340 746 58 LEU CD1 C 26.042 0.300 1 341 746 58 LEU CD2 C 24.314 0.300 1 342 746 58 LEU N N 129.002 0.300 1 343 747 59 VAL H H 9.033 0.020 1 344 747 59 VAL HA H 3.745 0.020 1 345 747 59 VAL HB H 1.603 0.020 1 346 747 59 VAL HG1 H 0.768 0.020 2 347 747 59 VAL HG2 H 1.020 0.020 2 348 747 59 VAL CA C 64.134 0.300 1 349 747 59 VAL CB C 32.971 0.300 1 350 747 59 VAL CG1 C 21.618 0.300 1 351 747 59 VAL CG2 C 22.139 0.300 1 352 747 59 VAL N N 131.114 0.300 1 353 748 60 ASP H H 7.426 0.020 1 354 748 60 ASP HA H 4.784 0.020 1 355 748 60 ASP HB2 H 1.909 0.020 2 356 748 60 ASP HB3 H 2.622 0.020 2 357 748 60 ASP CA C 54.334 0.300 1 358 748 60 ASP CB C 46.191 0.300 1 359 748 60 ASP N N 113.346 0.300 1 360 749 61 GLN H H 7.647 0.020 1 361 749 61 GLN HA H 5.070 0.020 1 362 749 61 GLN HB2 H 1.930 0.020 1 363 749 61 GLN HB3 H 1.930 0.020 1 364 749 61 GLN HG2 H 1.950 0.020 1 365 749 61 GLN HG3 H 1.950 0.020 1 366 749 61 GLN HE21 H 7.125 0.020 2 367 749 61 GLN HE22 H 6.724 0.020 2 368 749 61 GLN CA C 54.603 0.300 1 369 749 61 GLN CB C 31.923 0.300 1 370 749 61 GLN CG C 33.341 0.300 1 371 749 61 GLN N N 120.867 0.300 1 372 749 61 GLN NE2 N 110.655 0.300 1 373 750 62 SER H H 8.891 0.020 1 374 750 62 SER HA H 4.791 0.020 1 375 750 62 SER HB2 H 3.783 0.020 1 376 750 62 SER HB3 H 3.783 0.020 1 377 750 62 SER CA C 57.575 0.300 1 378 750 62 SER CB C 65.910 0.300 1 379 750 62 SER N N 119.661 0.300 1 380 751 63 GLY H H 8.183 0.020 1 381 751 63 GLY HA2 H 3.779 0.020 1 382 751 63 GLY HA3 H 3.779 0.020 1 383 751 63 GLY CA C 44.214 0.300 1 384 751 63 GLY N N 106.531 0.300 1 385 752 64 PRO HA H 4.848 0.020 1 386 752 64 PRO HB2 H 2.373 0.020 1 387 752 64 PRO HB3 H 1.957 0.020 1 388 752 64 PRO HG2 H 2.058 0.020 1 389 752 64 PRO HG3 H 1.382 0.020 1 390 752 64 PRO HD2 H 3.723 0.020 1 391 752 64 PRO HD3 H 3.572 0.020 1 392 752 64 PRO CA C 61.538 0.300 1 393 752 64 PRO CB C 30.898 0.300 1 394 752 64 PRO CG C 26.861 0.300 1 395 752 64 PRO CD C 48.879 0.300 1 396 753 65 PRO HA H 4.226 0.020 1 397 753 65 PRO HB2 H 2.043 0.020 1 398 753 65 PRO HB3 H 2.447 0.020 1 399 753 65 PRO HG2 H 2.145 0.020 2 400 753 65 PRO HG3 H 2.252 0.020 2 401 753 65 PRO HD2 H 3.905 0.020 2 402 753 65 PRO HD3 H 3.847 0.020 2 403 753 65 PRO CA C 65.345 0.300 1 404 753 65 PRO CB C 31.907 0.300 1 405 753 65 PRO CG C 27.894 0.300 1 406 753 65 PRO CD C 50.317 0.300 1 407 754 66 HIS H H 7.707 0.020 1 408 754 66 HIS HA H 4.758 0.020 1 409 754 66 HIS HB2 H 3.431 0.020 1 410 754 66 HIS HB3 H 3.080 0.020 1 411 754 66 HIS HD2 H 7.095 0.020 1 412 754 66 HIS HE1 H 7.863 0.020 1 413 754 66 HIS CA C 56.229 0.300 1 414 754 66 HIS CB C 30.494 0.300 1 415 754 66 HIS CD2 C 118.766 0.300 1 416 754 66 HIS CE1 C 139.629 0.300 1 417 754 66 HIS N N 109.780 0.300 1 418 754 66 HIS ND1 N 241.401 0.300 1 419 754 66 HIS NE2 N 171.497 0.300 1 420 755 67 GLU H H 7.404 0.020 1 421 755 67 GLU HA H 4.612 0.020 1 422 755 67 GLU HB2 H 1.885 0.020 1 423 755 67 GLU HB3 H 1.544 0.020 1 424 755 67 GLU HG2 H 2.051 0.020 2 425 755 67 GLU HG3 H 2.088 0.020 2 426 755 67 GLU CA C 54.649 0.300 1 427 755 67 GLU CB C 30.813 0.300 1 428 755 67 GLU CG C 36.939 0.300 1 429 755 67 GLU N N 122.843 0.300 1 430 756 68 PRO HA H 4.617 0.020 1 431 756 68 PRO HB2 H 1.507 0.020 2 432 756 68 PRO HB3 H 2.012 0.020 2 433 756 68 PRO HG2 H 2.083 0.020 2 434 756 68 PRO HG3 H 2.258 0.020 2 435 756 68 PRO HD2 H 3.626 0.020 1 436 756 68 PRO HD3 H 3.465 0.020 1 437 756 68 PRO CA C 63.116 0.300 1 438 756 68 PRO CB C 33.251 0.300 1 439 756 68 PRO CG C 26.972 0.300 1 440 756 68 PRO CD C 49.621 0.300 1 441 757 69 LYS H H 8.195 0.020 1 442 757 69 LYS HA H 4.604 0.020 1 443 757 69 LYS HB2 H 1.517 0.020 1 444 757 69 LYS HB3 H 1.517 0.020 1 445 757 69 LYS HG2 H 1.177 0.020 1 446 757 69 LYS HG3 H 1.177 0.020 1 447 757 69 LYS HD2 H 1.557 0.020 1 448 757 69 LYS HD3 H 1.557 0.020 1 449 757 69 LYS HE2 H 2.869 0.020 1 450 757 69 LYS HE3 H 2.869 0.020 1 451 757 69 LYS CA C 55.644 0.300 1 452 757 69 LYS CB C 35.196 0.300 1 453 757 69 LYS CG C 24.918 0.300 1 454 757 69 LYS CD C 29.353 0.300 1 455 757 69 LYS CE C 41.370 0.300 1 456 757 69 LYS N N 119.032 0.300 1 457 758 70 PHE H H 8.844 0.020 1 458 758 70 PHE HA H 5.040 0.020 1 459 758 70 PHE HB2 H 2.624 0.020 1 460 758 70 PHE HB3 H 2.624 0.020 1 461 758 70 PHE HD1 H 7.034 0.020 1 462 758 70 PHE HD2 H 7.034 0.020 1 463 758 70 PHE HE1 H 7.288 0.020 1 464 758 70 PHE HE2 H 7.288 0.020 1 465 758 70 PHE HZ H 7.374 0.020 1 466 758 70 PHE CA C 56.816 0.300 1 467 758 70 PHE CB C 43.300 0.300 1 468 758 70 PHE CD1 C 131.790 0.300 1 469 758 70 PHE CE1 C 131.462 0.300 1 470 758 70 PHE N N 120.288 0.300 1 471 759 71 VAL H H 8.609 0.020 1 472 759 71 VAL HA H 5.392 0.020 1 473 759 71 VAL HB H 1.783 0.020 1 474 759 71 VAL HG1 H 0.919 0.020 2 475 759 71 VAL HG2 H 0.773 0.020 2 476 759 71 VAL CA C 60.650 0.300 1 477 759 71 VAL CB C 33.238 0.300 1 478 759 71 VAL CG1 C 21.090 0.300 1 479 759 71 VAL CG2 C 21.643 0.300 1 480 759 71 VAL N N 121.385 0.300 1 481 760 72 TYR H H 8.903 0.020 1 482 760 72 TYR HA H 5.797 0.020 1 483 760 72 TYR HB2 H 2.679 0.020 1 484 760 72 TYR HB3 H 2.544 0.020 1 485 760 72 TYR HD1 H 6.716 0.020 1 486 760 72 TYR HD2 H 6.716 0.020 1 487 760 72 TYR HE1 H 6.556 0.020 1 488 760 72 TYR HE2 H 6.556 0.020 1 489 760 72 TYR CA C 56.920 0.300 1 490 760 72 TYR CB C 46.853 0.300 1 491 760 72 TYR CD1 C 131.547 0.300 1 492 760 72 TYR CE1 C 118.353 0.300 1 493 760 72 TYR N N 126.374 0.300 1 494 761 73 GLN H H 9.016 0.020 1 495 761 73 GLN HA H 4.824 0.020 1 496 761 73 GLN HB2 H 2.066 0.020 1 497 761 73 GLN HB3 H 2.066 0.020 1 498 761 73 GLN HG2 H 2.592 0.020 1 499 761 73 GLN HG3 H 2.592 0.020 1 500 761 73 GLN HE21 H 8.513 0.020 1 501 761 73 GLN HE22 H 6.642 0.020 1 502 761 73 GLN CA C 55.526 0.300 1 503 761 73 GLN CB C 33.318 0.300 1 504 761 73 GLN CG C 33.837 0.300 1 505 761 73 GLN N N 115.228 0.300 1 506 761 73 GLN NE2 N 109.053 0.300 1 507 762 74 ALA H H 9.500 0.020 1 508 762 74 ALA HA H 5.181 0.020 1 509 762 74 ALA HB H 1.016 0.020 1 510 762 74 ALA CA C 50.875 0.300 1 511 762 74 ALA CB C 20.151 0.300 1 512 762 74 ALA N N 128.023 0.300 1 513 763 75 LYS H H 8.347 0.020 1 514 763 75 LYS HA H 4.864 0.020 1 515 763 75 LYS HB2 H 0.747 0.020 1 516 763 75 LYS HB3 H 0.946 0.020 1 517 763 75 LYS HG2 H 0.481 0.020 2 518 763 75 LYS HG3 H -0.225 0.020 2 519 763 75 LYS HD2 H 0.753 0.020 1 520 763 75 LYS HD3 H 0.753 0.020 1 521 763 75 LYS HE2 H 2.304 0.020 2 522 763 75 LYS HE3 H 2.548 0.020 2 523 763 75 LYS CA C 55.145 0.300 1 524 763 75 LYS CB C 36.456 0.300 1 525 763 75 LYS CG C 23.744 0.300 1 526 763 75 LYS CD C 29.368 0.300 1 527 763 75 LYS CE C 42.072 0.300 1 528 763 75 LYS N N 122.022 0.300 1 529 764 76 VAL H H 8.703 0.020 1 530 764 76 VAL HA H 4.627 0.020 1 531 764 76 VAL HB H 2.140 0.020 1 532 764 76 VAL HG1 H 0.969 0.020 2 533 764 76 VAL HG2 H 0.862 0.020 2 534 764 76 VAL CA C 60.966 0.300 1 535 764 76 VAL CB C 34.820 0.300 1 536 764 76 VAL CG1 C 22.073 0.300 1 537 764 76 VAL CG2 C 21.244 0.300 1 538 764 76 VAL N N 123.980 0.300 1 539 765 77 GLY H H 9.151 0.020 1 540 765 77 GLY HA2 H 3.484 0.020 2 541 765 77 GLY HA3 H 2.889 0.020 2 542 765 77 GLY CA C 46.623 0.300 1 543 765 77 GLY N N 119.292 0.300 1 544 766 78 GLY HA2 H 3.718 0.020 2 545 766 78 GLY HA3 H 3.983 0.020 2 546 766 78 GLY CA C 45.190 0.300 1 547 767 79 ARG H H 7.595 0.020 1 548 767 79 ARG HA H 4.393 0.020 1 549 767 79 ARG HB2 H 1.714 0.020 2 550 767 79 ARG HB3 H 1.469 0.020 2 551 767 79 ARG HG2 H 1.656 0.020 2 552 767 79 ARG HG3 H 1.231 0.020 2 553 767 79 ARG HD2 H 3.071 0.020 2 554 767 79 ARG HD3 H 3.148 0.020 2 555 767 79 ARG CA C 55.349 0.300 1 556 767 79 ARG CB C 32.319 0.300 1 557 767 79 ARG CG C 27.345 0.300 1 558 767 79 ARG CD C 43.895 0.300 1 559 767 79 ARG N N 119.571 0.300 1 560 768 80 TRP H H 8.056 0.020 1 561 768 80 TRP HA H 4.570 0.020 1 562 768 80 TRP HB2 H 2.899 0.020 1 563 768 80 TRP HB3 H 2.899 0.020 1 564 768 80 TRP HD1 H 7.216 0.020 1 565 768 80 TRP HE1 H 10.418 0.020 1 566 768 80 TRP HE3 H 7.423 0.020 1 567 768 80 TRP HZ2 H 7.537 0.020 1 568 768 80 TRP HZ3 H 6.894 0.020 1 569 768 80 TRP HH2 H 7.240 0.020 1 570 768 80 TRP CA C 56.466 0.300 1 571 768 80 TRP CB C 30.218 0.300 1 572 768 80 TRP CD1 C 126.502 0.300 1 573 768 80 TRP CE3 C 119.648 0.300 1 574 768 80 TRP CZ2 C 115.008 0.300 1 575 768 80 TRP CZ3 C 121.842 0.300 1 576 768 80 TRP CH2 C 124.657 0.300 1 577 768 80 TRP N N 122.976 0.300 1 578 768 80 TRP NE1 N 130.218 0.300 1 579 769 81 PHE H H 7.532 0.020 1 580 769 81 PHE HA H 4.750 0.020 1 581 769 81 PHE HB2 H 2.912 0.020 1 582 769 81 PHE HB3 H 2.912 0.020 1 583 769 81 PHE HD1 H 6.965 0.020 1 584 769 81 PHE HD2 H 6.965 0.020 1 585 769 81 PHE HE1 H 7.067 0.020 1 586 769 81 PHE HE2 H 7.067 0.020 1 587 769 81 PHE HZ H 6.977 0.020 1 588 769 81 PHE CA C 57.729 0.300 1 589 769 81 PHE CB C 39.297 0.300 1 590 769 81 PHE CD2 C 131.113 0.300 1 591 769 81 PHE CZ C 128.406 0.300 1 592 769 81 PHE N N 116.997 0.300 1 593 770 82 PRO HA H 4.724 0.020 1 594 770 82 PRO HB2 H 2.252 0.020 2 595 770 82 PRO HB3 H 2.197 0.020 2 596 770 82 PRO HG2 H 1.914 0.020 2 597 770 82 PRO HG3 H 1.159 0.020 2 598 770 82 PRO HD2 H 3.484 0.020 2 599 770 82 PRO HD3 H 3.304 0.020 2 600 770 82 PRO CA C 64.299 0.300 1 601 770 82 PRO CB C 33.775 0.300 1 602 770 82 PRO CG C 24.257 0.300 1 603 770 82 PRO CD C 49.923 0.300 1 604 771 83 ALA H H 9.069 0.020 1 605 771 83 ALA HA H 5.234 0.020 1 606 771 83 ALA HB H 1.149 0.020 1 607 771 83 ALA CA C 50.642 0.300 1 608 771 83 ALA CB C 19.655 0.300 1 609 771 83 ALA N N 125.979 0.300 1 610 772 84 VAL H H 9.024 0.020 1 611 772 84 VAL HA H 4.811 0.020 1 612 772 84 VAL HB H 2.262 0.020 1 613 772 84 VAL HG1 H 0.888 0.020 2 614 772 84 VAL HG2 H 0.866 0.020 2 615 772 84 VAL CA C 59.149 0.300 1 616 772 84 VAL CB C 35.246 0.300 1 617 772 84 VAL CG1 C 18.653 0.300 1 618 772 84 VAL CG2 C 21.346 0.300 1 619 772 84 VAL N N 113.901 0.300 1 620 773 85 CYS H H 8.597 0.020 1 621 773 85 CYS HA H 5.607 0.020 1 622 773 85 CYS HB2 H 2.816 0.020 2 623 773 85 CYS HB3 H 2.772 0.020 2 624 773 85 CYS CA C 56.758 0.300 1 625 773 85 CYS CB C 29.841 0.300 1 626 773 85 CYS N N 119.222 0.300 1 627 774 86 ALA H H 9.238 0.020 1 628 774 86 ALA HA H 4.803 0.020 1 629 774 86 ALA HB H 1.510 0.020 1 630 774 86 ALA CA C 51.231 0.300 1 631 774 86 ALA CB C 24.125 0.300 1 632 774 86 ALA N N 124.328 0.300 1 633 775 87 HIS HA H 5.256 0.020 1 634 775 87 HIS HB2 H 3.686 0.020 2 635 775 87 HIS HB3 H 3.253 0.020 2 636 775 87 HIS HD2 H 7.227 0.020 1 637 775 87 HIS HE1 H 8.087 0.020 1 638 775 87 HIS CA C 56.529 0.300 1 639 775 87 HIS CB C 30.133 0.300 1 640 775 87 HIS CD2 C 121.933 0.300 1 641 775 87 HIS CE1 C 137.857 0.300 1 642 775 87 HIS ND1 N 201.998 0.300 1 643 775 87 HIS NE2 N 198.172 0.300 1 644 776 88 SER H H 7.550 0.020 1 645 776 88 SER HA H 4.766 0.020 1 646 776 88 SER HB2 H 4.201 0.020 2 647 776 88 SER HB3 H 4.054 0.020 2 648 776 88 SER CA C 57.029 0.300 1 649 776 88 SER N N 110.366 0.300 1 650 777 89 LYS HA H 3.587 0.020 1 651 777 89 LYS HB2 H 1.592 0.020 2 652 777 89 LYS HB3 H 1.515 0.020 2 653 777 89 LYS HG2 H 0.881 0.020 1 654 777 89 LYS HG3 H 0.881 0.020 1 655 777 89 LYS HD2 H 1.630 0.020 1 656 777 89 LYS HD3 H 1.630 0.020 1 657 777 89 LYS HE2 H 2.908 0.020 1 658 777 89 LYS HE3 H 2.908 0.020 1 659 777 89 LYS CA C 60.436 0.300 1 660 777 89 LYS CB C 32.204 0.300 1 661 777 89 LYS CG C 25.857 0.300 1 662 777 89 LYS CD C 29.856 0.300 1 663 777 89 LYS CE C 42.380 0.300 1 664 778 90 LYS H H 8.151 0.020 1 665 778 90 LYS HA H 3.764 0.020 1 666 778 90 LYS HB2 H 2.395 0.020 1 667 778 90 LYS HB3 H 2.395 0.020 1 668 778 90 LYS HG2 H 1.323 0.020 2 669 778 90 LYS HG3 H 1.467 0.020 2 670 778 90 LYS HE2 H 3.013 0.020 1 671 778 90 LYS HE3 H 3.013 0.020 1 672 778 90 LYS CA C 59.911 0.300 1 673 778 90 LYS CB C 33.685 0.300 1 674 778 90 LYS CG C 24.897 0.300 1 675 778 90 LYS CE C 42.173 0.300 1 676 778 90 LYS N N 118.469 0.300 1 677 779 91 GLN H H 7.773 0.020 1 678 779 91 GLN HA H 4.013 0.020 1 679 779 91 GLN HB2 H 2.046 0.020 1 680 779 91 GLN HB3 H 2.046 0.020 1 681 779 91 GLN HG2 H 2.516 0.020 1 682 779 91 GLN HG3 H 2.516 0.020 1 683 779 91 GLN HE21 H 6.963 0.020 2 684 779 91 GLN HE22 H 8.012 0.020 2 685 779 91 GLN CA C 57.909 0.300 1 686 779 91 GLN CB C 28.560 0.300 1 687 779 91 GLN CG C 33.688 0.300 1 688 779 91 GLN N N 117.975 0.300 1 689 779 91 GLN NE2 N 112.919 0.300 1 690 780 92 GLY H H 8.273 0.020 1 691 780 92 GLY HA2 H 3.405 0.020 1 692 780 92 GLY HA3 H 3.405 0.020 1 693 780 92 GLY CA C 48.011 0.300 1 694 780 92 GLY N N 108.214 0.300 1 695 781 93 LYS H H 7.307 0.020 1 696 781 93 LYS HA H 3.089 0.020 1 697 781 93 LYS HB2 H 0.760 0.020 1 698 781 93 LYS HB3 H 1.208 0.020 1 699 781 93 LYS HG2 H 0.602 0.020 2 700 781 93 LYS HG3 H 0.213 0.020 2 701 781 93 LYS HD2 H 1.227 0.020 1 702 781 93 LYS HD3 H 1.227 0.020 1 703 781 93 LYS HE2 H 2.529 0.020 1 704 781 93 LYS HE3 H 2.529 0.020 1 705 781 93 LYS CA C 60.358 0.300 1 706 781 93 LYS CB C 31.686 0.300 1 707 781 93 LYS CG C 25.576 0.300 1 708 781 93 LYS CD C 29.533 0.300 1 709 781 93 LYS CE C 41.941 0.300 1 710 781 93 LYS N N 120.027 0.300 1 711 782 94 GLN H H 7.227 0.020 1 712 782 94 GLN HA H 3.768 0.020 1 713 782 94 GLN HB2 H 2.154 0.020 1 714 782 94 GLN HB3 H 2.154 0.020 1 715 782 94 GLN HG2 H 2.399 0.020 1 716 782 94 GLN HG3 H 2.399 0.020 1 717 782 94 GLN HE21 H 7.571 0.020 2 718 782 94 GLN HE22 H 6.846 0.020 2 719 782 94 GLN CA C 59.795 0.300 1 720 782 94 GLN CB C 28.553 0.300 1 721 782 94 GLN CG C 33.707 0.300 1 722 782 94 GLN N N 117.131 0.300 1 723 782 94 GLN NE2 N 111.025 0.300 1 724 783 95 GLU H H 8.896 0.020 1 725 783 95 GLU HA H 4.203 0.020 1 726 783 95 GLU HB2 H 2.059 0.020 1 727 783 95 GLU HB3 H 2.146 0.020 1 728 783 95 GLU HG2 H 2.523 0.020 1 729 783 95 GLU HG3 H 2.523 0.020 1 730 783 95 GLU CA C 58.964 0.300 1 731 783 95 GLU CB C 28.959 0.300 1 732 783 95 GLU CG C 36.609 0.300 1 733 783 95 GLU N N 117.958 0.300 1 734 784 96 ALA H H 8.532 0.020 1 735 784 96 ALA HA H 4.134 0.020 1 736 784 96 ALA HB H 1.610 0.020 1 737 784 96 ALA CA C 55.215 0.300 1 738 784 96 ALA CB C 17.597 0.300 1 739 784 96 ALA N N 124.176 0.300 1 740 785 97 ALA H H 8.402 0.020 1 741 785 97 ALA HA H 4.042 0.020 1 742 785 97 ALA HB H 1.549 0.020 1 743 785 97 ALA CA C 55.169 0.300 1 744 785 97 ALA CB C 18.393 0.300 1 745 785 97 ALA N N 121.847 0.300 1 746 786 98 ASP H H 8.524 0.020 1 747 786 98 ASP HA H 4.152 0.020 1 748 786 98 ASP HB2 H 2.722 0.020 1 749 786 98 ASP HB3 H 2.912 0.020 1 750 786 98 ASP CA C 58.171 0.300 1 751 786 98 ASP CB C 42.516 0.300 1 752 786 98 ASP N N 120.625 0.300 1 753 787 99 ALA H H 8.191 0.020 1 754 787 99 ALA HA H 3.976 0.020 1 755 787 99 ALA HB H 1.390 0.020 1 756 787 99 ALA CA C 55.116 0.300 1 757 787 99 ALA CB C 18.270 0.300 1 758 787 99 ALA N N 118.408 0.300 1 759 788 100 ALA H H 7.533 0.020 1 760 788 100 ALA HA H 3.704 0.020 1 761 788 100 ALA HB H 0.593 0.020 1 762 788 100 ALA CA C 54.893 0.300 1 763 788 100 ALA CB C 18.573 0.300 1 764 788 100 ALA N N 118.510 0.300 1 765 789 101 LEU H H 8.520 0.020 1 766 789 101 LEU HA H 3.690 0.020 1 767 789 101 LEU HB2 H 1.293 0.020 1 768 789 101 LEU HB3 H 2.023 0.020 1 769 789 101 LEU HG H 1.783 0.020 1 770 789 101 LEU HD1 H 0.938 0.020 2 771 789 101 LEU HD2 H 0.690 0.020 2 772 789 101 LEU CA C 58.180 0.300 1 773 789 101 LEU CB C 42.104 0.300 1 774 789 101 LEU CG C 27.240 0.300 1 775 789 101 LEU CD1 C 25.996 0.300 1 776 789 101 LEU CD2 C 23.776 0.300 1 777 789 101 LEU N N 117.413 0.300 1 778 790 102 ARG H H 8.293 0.020 1 779 790 102 ARG HA H 3.918 0.020 1 780 790 102 ARG HB2 H 1.863 0.020 1 781 790 102 ARG HB3 H 1.863 0.020 1 782 790 102 ARG HG2 H 1.606 0.020 1 783 790 102 ARG HG3 H 1.606 0.020 1 784 790 102 ARG HD2 H 3.319 0.020 2 785 790 102 ARG HD3 H 3.035 0.020 2 786 790 102 ARG CA C 60.803 0.300 1 787 790 102 ARG CB C 29.761 0.300 1 788 790 102 ARG CG C 30.225 0.300 1 789 790 102 ARG CD C 43.202 0.300 1 790 790 102 ARG N N 116.360 0.300 1 791 791 103 VAL H H 7.455 0.020 1 792 791 103 VAL HA H 3.912 0.020 1 793 791 103 VAL HB H 2.583 0.020 1 794 791 103 VAL HG1 H 1.302 0.020 2 795 791 103 VAL HG2 H 1.212 0.020 2 796 791 103 VAL CA C 66.484 0.300 1 797 791 103 VAL CB C 31.736 0.300 1 798 791 103 VAL CG1 C 21.964 0.300 1 799 791 103 VAL CG2 C 23.503 0.300 1 800 791 103 VAL N N 120.700 0.300 1 801 792 104 LEU H H 8.007 0.020 1 802 792 104 LEU HA H 4.032 0.020 1 803 792 104 LEU HB2 H 1.740 0.020 2 804 792 104 LEU HB3 H 1.017 0.020 2 805 792 104 LEU HG H 1.562 0.020 1 806 792 104 LEU HD1 H 0.747 0.020 2 807 792 104 LEU HD2 H -0.165 0.020 2 808 792 104 LEU CA C 57.867 0.300 1 809 792 104 LEU CB C 42.247 0.300 1 810 792 104 LEU CG C 26.147 0.300 1 811 792 104 LEU CD1 C 22.611 0.300 1 812 792 104 LEU CD2 C 24.261 0.300 1 813 792 104 LEU N N 120.706 0.300 1 814 793 105 ILE H H 8.778 0.020 1 815 793 105 ILE HA H 3.729 0.020 1 816 793 105 ILE HB H 1.825 0.020 1 817 793 105 ILE HG12 H 1.075 0.020 1 818 793 105 ILE HG13 H 1.736 0.020 1 819 793 105 ILE HG2 H 0.949 0.020 1 820 793 105 ILE HD1 H 0.781 0.020 1 821 793 105 ILE CA C 65.001 0.300 1 822 793 105 ILE CB C 38.955 0.300 1 823 793 105 ILE CG1 C 30.157 0.300 1 824 793 105 ILE CG2 C 17.380 0.300 1 825 793 105 ILE CD1 C 14.944 0.300 1 826 793 105 ILE N N 118.876 0.300 1 827 794 106 GLY H H 7.810 0.020 1 828 794 106 GLY HA2 H 4.089 0.020 1 829 794 106 GLY HA3 H 4.037 0.020 1 830 794 106 GLY CA C 46.633 0.300 1 831 794 106 GLY N N 107.008 0.300 1 832 795 107 GLU H H 7.978 0.020 1 833 795 107 GLU HA H 4.356 0.020 1 834 795 107 GLU HB2 H 2.205 0.020 1 835 795 107 GLU HB3 H 2.205 0.020 1 836 795 107 GLU HG2 H 2.480 0.020 1 837 795 107 GLU HG3 H 2.480 0.020 1 838 795 107 GLU CA C 57.704 0.300 1 839 795 107 GLU CB C 30.080 0.300 1 840 795 107 GLU CG C 36.500 0.300 1 841 795 107 GLU N N 119.866 0.300 1 842 796 108 ASN H H 8.053 0.020 1 843 796 108 ASN HA H 4.782 0.020 1 844 796 108 ASN HB2 H 2.841 0.020 1 845 796 108 ASN HB3 H 2.971 0.020 1 846 796 108 ASN HD21 H 7.812 0.020 2 847 796 108 ASN HD22 H 7.123 0.020 2 848 796 108 ASN CA C 54.582 0.300 1 849 796 108 ASN CB C 40.045 0.300 1 850 796 108 ASN N N 118.365 0.300 1 851 796 108 ASN ND2 N 113.604 0.300 1 852 797 109 GLU H H 8.225 0.020 1 853 797 109 GLU HA H 4.336 0.020 1 854 797 109 GLU HB2 H 2.173 0.020 1 855 797 109 GLU HB3 H 2.173 0.020 1 856 797 109 GLU HG2 H 2.364 0.020 1 857 797 109 GLU HG3 H 2.364 0.020 1 858 797 109 GLU CA C 57.624 0.300 1 859 797 109 GLU CB C 30.342 0.300 1 860 797 109 GLU CG C 36.541 0.300 1 861 797 109 GLU N N 120.368 0.300 1 862 798 110 LYS H H 8.088 0.020 1 863 798 110 LYS N N 120.614 0.300 1 864 799 111 ALA H H 8.138 0.020 1 865 799 111 ALA HA H 4.441 0.020 1 866 799 111 ALA HB H 1.525 0.020 1 867 799 111 ALA CA C 52.692 0.300 1 868 799 111 ALA CB C 19.617 0.300 1 869 799 111 ALA N N 124.642 0.300 1 870 800 112 GLU H H 8.337 0.020 1 871 800 112 GLU HA H 4.395 0.020 1 872 800 112 GLU HB2 H 2.044 0.020 1 873 800 112 GLU HB3 H 2.044 0.020 1 874 800 112 GLU HG2 H 2.354 0.020 1 875 800 112 GLU HG3 H 2.354 0.020 1 876 800 112 GLU CA C 56.810 0.300 1 877 800 112 GLU CB C 30.604 0.300 1 878 800 112 GLU CG C 36.527 0.300 1 879 800 112 GLU N N 120.408 0.300 1 880 801 113 ARG H H 7.904 0.020 1 881 801 113 ARG HA H 4.274 0.020 1 882 801 113 ARG HB2 H 1.952 0.020 2 883 801 113 ARG HB3 H 1.824 0.020 2 884 801 113 ARG HG2 H 1.690 0.020 1 885 801 113 ARG HG3 H 1.690 0.020 1 886 801 113 ARG HD2 H 3.289 0.020 1 887 801 113 ARG HD3 H 3.289 0.020 1 888 801 113 ARG CA C 57.507 0.300 1 889 801 113 ARG CB C 31.793 0.300 1 890 801 113 ARG CG C 27.254 0.300 1 891 801 113 ARG N N 126.357 0.300 1 stop_ save_