data_16053 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Attachment of an NMR-invisible solubility enhancement tag (INSET) using a sortase-mediated protein ligation method ; _BMRB_accession_number 16053 _BMRB_flat_file_name bmr16053.str _Entry_type original _Submission_date 2008-12-07 _Accession_date 2008-12-07 _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 Kumeta Hiroyuki . . 2 Kobashigawa Yoshinori . . 3 Ogura Kenji . . 4 Inagaki Fuyuhiko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 431 "13C chemical shifts" 305 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-03-20 original author . stop_ _Original_release_date 2009-03-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Attachment of an NMR-invisible solubility enhancement tag (INSET) using a sortase-mediated protein ligation method ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19140010 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kobashigawa Yoshinori . . 2 Kumeta Hiroyuki . . 3 Ogura Kenji . . 4 Inagaki Fuyuhiko . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 43 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 145 _Page_last 150 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PROTEIN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8004.950 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 141 _Mol_residue_sequence ; GPGTFGTAKARYDFCARDRS ELSLKEGDIIKILNKKGQQG WWRGEIYGRIGWFPSNYVEE DYSEYLPETGGGSGSSMEYK LILNGKTLKGETTTEAVDAA TAEKVFKQYANDGVDGEWTY DDATKTFTVTEHSLEHHHHH H ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 780 GLY 2 781 PRO 3 782 GLY 4 783 THR 5 784 PHE 6 785 GLY 7 786 THR 8 787 ALA 9 788 LYS 10 789 ALA 11 790 ARG 12 791 TYR 13 792 ASP 14 793 PHE 15 794 CYS 16 795 ALA 17 796 ARG 18 797 ASP 19 798 ARG 20 799 SER 21 800 GLU 22 801 LEU 23 802 SER 24 803 LEU 25 804 LYS 26 805 GLU 27 806 GLY 28 807 ASP 29 808 ILE 30 809 ILE 31 810 LYS 32 811 ILE 33 812 LEU 34 813 ASN 35 814 LYS 36 815 LYS 37 816 GLY 38 817 GLN 39 818 GLN 40 819 GLY 41 820 TRP 42 821 TRP 43 822 ARG 44 823 GLY 45 824 GLU 46 825 ILE 47 826 TYR 48 827 GLY 49 828 ARG 50 829 ILE 51 830 GLY 52 831 TRP 53 832 PHE 54 833 PRO 55 834 SER 56 835 ASN 57 836 TYR 58 837 VAL 59 838 GLU 60 839 GLU 61 840 ASP 62 841 TYR 63 842 SER 64 843 GLU 65 844 TYR 66 845 LEU 67 846 PRO 68 847 GLU 69 848 THR 70 849 GLY 71 850 GLY 72 851 GLY 73 852 SER 74 853 GLY 75 854 SER 76 855 SER 77 856 MET 78 857 GLU 79 858 TYR 80 859 LYS 81 860 LEU 82 861 ILE 83 862 LEU 84 863 ASN 85 864 GLY 86 865 LYS 87 866 THR 88 867 LEU 89 868 LYS 90 869 GLY 91 870 GLU 92 871 THR 93 872 THR 94 873 THR 95 874 GLU 96 875 ALA 97 876 VAL 98 877 ASP 99 878 ALA 100 879 ALA 101 880 THR 102 881 ALA 103 882 GLU 104 883 LYS 105 884 VAL 106 885 PHE 107 886 LYS 108 887 GLN 109 888 TYR 110 889 ALA 111 890 ASN 112 891 ASP 113 892 GLY 114 893 VAL 115 894 ASP 116 895 GLY 117 896 GLU 118 897 TRP 119 898 THR 120 899 TYR 121 900 ASP 122 901 ASP 123 902 ALA 124 903 THR 125 904 LYS 126 905 THR 127 906 PHE 128 907 THR 129 908 VAL 130 909 THR 131 910 GLU 132 911 HIS 133 912 SER 134 913 LEU 135 914 GLU 136 915 HIS 137 916 HIS 138 917 HIS 139 918 HIS 140 919 HIS 141 920 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2KBT "Attachment Of An Nmr-Invisible Solubility Enhancement Tag (Inset) Using A Sortase-Mediated Protein Ligation Method" 96.45 142 98.53 98.53 2.55e-90 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CN_label _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity . mM '[U-13C; U-15N]' MES 20 mM 'natural abundance' DTT 2 mM 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.4 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details 'Rev 2006.095.11.35' save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_RNMRTK _Saveframe_category software _Name RNMRTK _Version 3 loop_ _Vendor _Address _Electronic_address 'Alan Stern, Jeff Hoch' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $CN_label save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $CN_label save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $CN_label save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $CN_label save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $CN_label save_ save_3D_HN(CA)HA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)HA' _Sample_label $CN_label save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $CN_label save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $CN_label save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $CN_label save_ save_2D_1H-13C_HSQC_(Arom)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (Arom)' _Sample_label $CN_label save_ save_2D_(Hb)Cb(CgCd)Hd_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (Hb)Cb(CgCd)Hd' _Sample_label $CN_label save_ save_2D_(Hb)Cb(CgCdCe)He_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (Hb)Cb(CgCdCe)He' _Sample_label $CN_label save_ save_3D_HCCH-TOCSY_(Arom)_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY (Arom)' _Sample_label $CN_label save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $CN_label save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $CN_label save_ save_3D_1H-13C_NOESY_(Arom)_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (Arom)' _Sample_label $CN_label 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' 150 . mM pH 7.0 . pH pressure 1.0 . atm temperature 298 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC (Arom)' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 1H-13C NOESY (Arom)' stop_ loop_ _Sample_label $CN_label stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 780 1 GLY HA2 H 3.972 0.000 . 2 780 1 GLY HA3 H 3.972 0.000 . 3 780 1 GLY CA C 43.511 0.000 . 4 781 2 PRO HA H 4.481 0.000 . 5 781 2 PRO HB2 H 2.005 0.000 . 6 781 2 PRO HB3 H 2.312 0.000 . 7 781 2 PRO HD2 H 3.564 0.000 . 8 781 2 PRO HD3 H 3.614 0.000 . 9 781 2 PRO HG2 H 2.038 0.000 . 10 781 2 PRO HG3 H 2.038 0.000 . 11 781 2 PRO C C 177.399 0.000 . 12 781 2 PRO CA C 63.411 0.000 . 13 781 2 PRO CB C 32.227 0.001 . 14 781 2 PRO CD C 49.608 0.001 . 15 781 2 PRO CG C 27.050 0.000 . 16 782 3 GLY H H 8.554 0.000 . 17 782 3 GLY HA2 H 3.916 0.000 . 18 782 3 GLY HA3 H 3.969 0.000 . 19 782 3 GLY C C 174.000 0.000 . 20 782 3 GLY CA C 45.263 0.001 . 21 782 3 GLY N N 109.287 0.000 . 22 783 4 THR H H 7.845 0.000 . 23 783 4 THR HA H 4.295 0.000 . 24 783 4 THR HB H 4.093 0.000 . 25 783 4 THR HG2 H 1.013 0.000 . 26 783 4 THR C C 174.359 0.000 . 27 783 4 THR CA C 61.540 0.000 . 28 783 4 THR CB C 69.845 0.000 . 29 783 4 THR CG2 C 21.352 0.000 . 30 783 4 THR N N 112.799 0.000 . 31 784 5 PHE H H 8.255 0.000 . 32 784 5 PHE HA H 4.695 0.000 . 33 784 5 PHE HB2 H 2.912 0.000 . 34 784 5 PHE HB3 H 3.150 0.000 . 35 784 5 PHE HD1 H 7.194 0.002 . 36 784 5 PHE HD2 H 7.194 0.002 . 37 784 5 PHE HE1 H 7.343 0.001 . 38 784 5 PHE HE2 H 7.343 0.001 . 39 784 5 PHE HZ H 7.316 0.000 . 40 784 5 PHE C C 175.980 0.000 . 41 784 5 PHE CA C 57.758 0.000 . 42 784 5 PHE CB C 40.050 0.012 . 43 784 5 PHE CD1 C 131.854 0.000 . 44 784 5 PHE CE1 C 131.492 0.000 . 45 784 5 PHE CZ C 129.777 0.000 . 46 784 5 PHE N N 121.953 0.000 . 47 785 6 GLY H H 8.563 0.000 . 48 785 6 GLY HA2 H 4.110 0.000 . 49 785 6 GLY HA3 H 4.110 0.000 . 50 785 6 GLY C C 173.544 0.000 . 51 785 6 GLY CA C 45.064 0.000 . 52 785 6 GLY N N 110.238 0.000 . 53 786 7 THR H H 8.174 0.000 . 54 786 7 THR HA H 5.658 0.000 . 55 786 7 THR HB H 4.215 0.000 . 56 786 7 THR HG2 H 1.177 0.000 . 57 786 7 THR C C 173.956 0.000 . 58 786 7 THR CA C 59.836 0.000 . 59 786 7 THR CB C 73.159 0.000 . 60 786 7 THR CG2 C 21.897 0.000 . 61 786 7 THR N N 110.599 0.000 . 62 787 8 ALA H H 9.041 0.000 . 63 787 8 ALA HA H 5.054 0.000 . 64 787 8 ALA HB H 1.320 0.000 . 65 787 8 ALA C C 173.736 0.000 . 66 787 8 ALA CA C 50.714 0.000 . 67 787 8 ALA CB C 23.687 0.000 . 68 787 8 ALA N N 121.105 0.000 . 69 788 9 LYS H H 8.422 0.000 . 70 788 9 LYS HA H 5.350 0.000 . 71 788 9 LYS HB2 H 0.971 0.000 . 72 788 9 LYS HB3 H 1.477 0.000 . 73 788 9 LYS HD2 H 1.524 0.000 . 74 788 9 LYS HD3 H 1.524 0.000 . 75 788 9 LYS HE2 H 2.859 0.000 . 76 788 9 LYS HE3 H 2.893 0.000 . 77 788 9 LYS HG2 H 1.095 0.000 . 78 788 9 LYS HG3 H 1.095 0.000 . 79 788 9 LYS C C 177.360 0.000 . 80 788 9 LYS CA C 53.698 0.000 . 81 788 9 LYS CB C 35.187 0.001 . 82 788 9 LYS CD C 29.623 0.000 . 83 788 9 LYS CE C 41.736 0.003 . 84 788 9 LYS CG C 24.328 0.000 . 85 788 9 LYS N N 120.521 0.000 . 86 789 10 ALA H H 9.355 0.000 . 87 789 10 ALA HA H 4.440 0.000 . 88 789 10 ALA HB H 1.489 0.000 . 89 789 10 ALA C C 177.880 0.000 . 90 789 10 ALA CA C 53.135 0.000 . 91 789 10 ALA CB C 19.048 0.000 . 92 789 10 ALA N N 129.098 0.000 . 93 790 11 ARG H H 9.473 0.000 . 94 790 11 ARG HA H 4.165 0.000 . 95 790 11 ARG HB2 H 1.061 0.000 . 96 790 11 ARG HB3 H 1.168 0.000 . 97 790 11 ARG HD2 H 2.857 0.000 . 98 790 11 ARG HD3 H 2.857 0.000 . 99 790 11 ARG HE H 6.808 0.000 . 100 790 11 ARG HG2 H 1.060 0.000 . 101 790 11 ARG HG3 H 1.170 0.000 . 102 790 11 ARG CA C 55.972 0.000 . 103 790 11 ARG CB C 31.556 0.001 . 104 790 11 ARG CD C 43.263 0.000 . 105 790 11 ARG CG C 26.624 0.001 . 106 790 11 ARG CZ C 175.582 0.000 . 107 790 11 ARG N N 125.155 0.000 . 108 790 11 ARG NE N 83.444 0.000 . 109 791 12 TYR H H 7.107 0.000 . 110 791 12 TYR HA H 4.870 0.000 . 111 791 12 TYR HB2 H 2.380 0.000 . 112 791 12 TYR HB3 H 3.184 0.000 . 113 791 12 TYR HD1 H 6.699 0.003 . 114 791 12 TYR HD2 H 6.699 0.003 . 115 791 12 TYR HE1 H 6.603 0.000 . 116 791 12 TYR HE2 H 6.603 0.000 . 117 791 12 TYR C C 173.289 0.000 . 118 791 12 TYR CA C 53.919 0.000 . 119 791 12 TYR CB C 42.543 0.010 . 120 791 12 TYR CD1 C 133.666 0.000 . 121 791 12 TYR CE1 C 117.480 0.000 . 122 791 12 TYR N N 113.691 0.000 . 123 792 13 ASP H H 8.350 0.000 . 124 792 13 ASP HA H 4.658 0.000 . 125 792 13 ASP HB2 H 2.650 0.000 . 126 792 13 ASP HB3 H 2.748 0.000 . 127 792 13 ASP C C 176.313 0.000 . 128 792 13 ASP CA C 54.193 0.000 . 129 792 13 ASP CB C 41.393 0.007 . 130 792 13 ASP N N 117.490 0.000 . 131 793 14 PHE H H 9.123 0.000 . 132 793 14 PHE HA H 4.925 0.000 . 133 793 14 PHE HB2 H 2.653 0.000 . 134 793 14 PHE HB3 H 3.273 0.000 . 135 793 14 PHE HD1 H 7.414 0.003 . 136 793 14 PHE HD2 H 7.414 0.003 . 137 793 14 PHE HE1 H 7.412 0.000 . 138 793 14 PHE HE2 H 7.412 0.000 . 139 793 14 PHE HZ H 7.682 0.000 . 140 793 14 PHE C C 173.636 0.000 . 141 793 14 PHE CA C 57.426 0.000 . 142 793 14 PHE CB C 43.201 0.058 . 143 793 14 PHE CD1 C 132.440 0.000 . 144 793 14 PHE CE1 C 131.194 0.000 . 145 793 14 PHE CZ C 130.980 0.000 . 146 793 14 PHE N N 120.717 0.000 . 147 794 15 CYS H H 8.172 0.000 . 148 794 15 CYS HA H 4.447 0.000 . 149 794 15 CYS HB2 H 2.574 0.000 . 150 794 15 CYS HB3 H 2.717 0.000 . 151 794 15 CYS C C 172.334 0.000 . 152 794 15 CYS CA C 57.113 0.000 . 153 794 15 CYS CB C 27.197 0.001 . 154 794 15 CYS N N 128.333 0.000 . 155 795 16 ALA H H 8.173 0.000 . 156 795 16 ALA HA H 4.065 0.000 . 157 795 16 ALA HB H 1.451 0.000 . 158 795 16 ALA C C 178.695 0.000 . 159 795 16 ALA CA C 52.999 0.000 . 160 795 16 ALA CB C 20.941 0.000 . 161 795 16 ALA N N 128.660 0.000 . 162 796 17 ARG H H 9.445 0.000 . 163 796 17 ARG HA H 4.321 0.000 . 164 796 17 ARG HB2 H 1.954 0.000 . 165 796 17 ARG HB3 H 1.954 0.000 . 166 796 17 ARG HD2 H 3.313 0.000 . 167 796 17 ARG HD3 H 3.467 0.000 . 168 796 17 ARG HG2 H 1.826 0.000 . 169 796 17 ARG HG3 H 1.826 0.000 . 170 796 17 ARG C C 176.059 0.000 . 171 796 17 ARG CA C 57.161 0.000 . 172 796 17 ARG CB C 30.066 0.000 . 173 796 17 ARG CD C 42.797 0.003 . 174 796 17 ARG CG C 27.331 0.000 . 175 796 17 ARG N N 121.568 0.000 . 176 797 18 ASP H H 7.567 0.000 . 177 797 18 ASP HA H 4.680 0.000 . 178 797 18 ASP HB2 H 2.703 0.000 . 179 797 18 ASP HB3 H 3.024 0.000 . 180 797 18 ASP C C 176.677 0.000 . 181 797 18 ASP CA C 52.873 0.000 . 182 797 18 ASP CB C 43.308 0.000 . 183 797 18 ASP N N 115.017 0.000 . 184 798 19 ARG H H 8.506 0.000 . 185 798 19 ARG HA H 4.440 0.000 . 186 798 19 ARG HB2 H 2.009 0.000 . 187 798 19 ARG HB3 H 2.046 0.000 . 188 798 19 ARG HD2 H 3.304 0.000 . 189 798 19 ARG HD3 H 3.304 0.000 . 190 798 19 ARG HG2 H 1.805 0.000 . 191 798 19 ARG HG3 H 1.805 0.000 . 192 798 19 ARG C C 176.578 0.000 . 193 798 19 ARG CA C 58.186 0.000 . 194 798 19 ARG CB C 29.891 0.003 . 195 798 19 ARG CD C 43.378 0.000 . 196 798 19 ARG CG C 27.043 0.000 . 197 798 19 ARG N N 117.536 0.000 . 198 799 20 SER H H 9.056 0.000 . 199 799 20 SER HA H 4.668 0.000 . 200 799 20 SER HB2 H 4.028 0.000 . 201 799 20 SER HB3 H 4.256 0.000 . 202 799 20 SER C C 174.684 0.000 . 203 799 20 SER CA C 59.898 0.000 . 204 799 20 SER CB C 64.243 0.000 . 205 799 20 SER N N 116.151 0.000 . 206 800 21 GLU H H 7.905 0.000 . 207 800 21 GLU HA H 5.601 0.000 . 208 800 21 GLU HB2 H 2.405 0.000 . 209 800 21 GLU HB3 H 2.581 0.000 . 210 800 21 GLU HG2 H 2.482 0.000 . 211 800 21 GLU HG3 H 2.602 0.000 . 212 800 21 GLU C C 174.551 0.000 . 213 800 21 GLU CA C 55.287 0.000 . 214 800 21 GLU CB C 33.377 0.008 . 215 800 21 GLU CG C 36.889 0.004 . 216 800 21 GLU N N 122.743 0.000 . 217 801 22 LEU H H 8.922 0.000 . 218 801 22 LEU HA H 4.651 0.000 . 219 801 22 LEU HB2 H 0.902 0.000 . 220 801 22 LEU HB3 H 1.918 0.000 . 221 801 22 LEU HD1 H 0.698 0.000 . 222 801 22 LEU HD2 H 0.828 0.000 . 223 801 22 LEU HG H 1.491 0.000 . 224 801 22 LEU C C 174.458 0.000 . 225 801 22 LEU CA C 52.892 0.000 . 226 801 22 LEU CB C 46.032 0.003 . 227 801 22 LEU CD1 C 25.313 0.000 . 228 801 22 LEU CD2 C 24.070 0.000 . 229 801 22 LEU CG C 26.246 0.000 . 230 801 22 LEU N N 125.029 0.000 . 231 802 23 SER H H 8.201 0.000 . 232 802 23 SER HA H 4.821 0.000 . 233 802 23 SER HB2 H 3.849 0.000 . 234 802 23 SER HB3 H 4.092 0.000 . 235 802 23 SER C C 174.355 0.000 . 236 802 23 SER CA C 59.773 0.000 . 237 802 23 SER CB C 63.867 0.003 . 238 802 23 SER N N 119.231 0.000 . 239 803 24 LEU H H 9.611 0.000 . 240 803 24 LEU HA H 4.750 0.000 . 241 803 24 LEU HB2 H 1.272 0.000 . 242 803 24 LEU HB3 H 2.038 0.000 . 243 803 24 LEU HD1 H 0.472 0.000 . 244 803 24 LEU HD2 H 0.630 0.000 . 245 803 24 LEU HG H 2.053 0.000 . 246 803 24 LEU C C 176.546 0.000 . 247 803 24 LEU CA C 53.526 0.000 . 248 803 24 LEU CB C 46.308 0.001 . 249 803 24 LEU CD1 C 23.772 0.000 . 250 803 24 LEU CD2 C 25.173 0.000 . 251 803 24 LEU CG C 26.393 0.000 . 252 803 24 LEU N N 121.839 0.000 . 253 804 25 LYS H H 9.008 0.000 . 254 804 25 LYS HA H 4.923 0.000 . 255 804 25 LYS HB2 H 1.731 0.000 . 256 804 25 LYS HB3 H 1.731 0.000 . 257 804 25 LYS HD2 H 1.733 0.000 . 258 804 25 LYS HD3 H 1.733 0.000 . 259 804 25 LYS HE2 H 3.038 0.000 . 260 804 25 LYS HE3 H 3.073 0.000 . 261 804 25 LYS HG2 H 1.460 0.000 . 262 804 25 LYS HG3 H 1.460 0.000 . 263 804 25 LYS C C 175.584 0.000 . 264 804 25 LYS CA C 53.351 0.000 . 265 804 25 LYS CB C 34.030 0.000 . 266 804 25 LYS CD C 28.576 0.000 . 267 804 25 LYS CE C 42.135 0.002 . 268 804 25 LYS CG C 24.313 0.000 . 269 804 25 LYS N N 124.811 0.000 . 270 805 26 GLU H H 8.698 0.000 . 271 805 26 GLU HA H 3.181 0.000 . 272 805 26 GLU HB2 H 1.871 0.000 . 273 805 26 GLU HB3 H 1.740 0.000 . 274 805 26 GLU HG2 H 2.201 0.000 . 275 805 26 GLU HG3 H 1.958 0.000 . 276 805 26 GLU C C 176.933 0.000 . 277 805 26 GLU CA C 58.672 0.000 . 278 805 26 GLU CB C 29.481 0.007 . 279 805 26 GLU CG C 35.336 0.002 . 280 805 26 GLU N N 122.202 0.000 . 281 806 27 GLY H H 8.829 0.000 . 282 806 27 GLY HA2 H 3.371 0.000 . 283 806 27 GLY HA3 H 4.494 0.000 . 284 806 27 GLY C C 174.352 0.000 . 285 806 27 GLY CA C 44.865 0.002 . 286 806 27 GLY N N 114.801 0.000 . 287 807 28 ASP H H 8.568 0.000 . 288 807 28 ASP HA H 4.414 0.000 . 289 807 28 ASP HB2 H 2.633 0.000 . 290 807 28 ASP HB3 H 2.349 0.000 . 291 807 28 ASP C C 175.229 0.000 . 292 807 28 ASP CA C 55.893 0.000 . 293 807 28 ASP CB C 42.292 0.003 . 294 807 28 ASP N N 122.174 0.000 . 295 808 29 ILE H H 8.225 0.000 . 296 808 29 ILE HA H 4.652 0.000 . 297 808 29 ILE HB H 1.929 0.000 . 298 808 29 ILE HD1 H 0.735 0.000 . 299 808 29 ILE HG12 H 1.587 0.000 . 300 808 29 ILE HG13 H 1.310 0.000 . 301 808 29 ILE HG2 H 0.857 0.000 . 302 808 29 ILE C C 175.408 0.000 . 303 808 29 ILE CA C 59.505 0.000 . 304 808 29 ILE CB C 36.768 0.000 . 305 808 29 ILE CD1 C 10.942 0.000 . 306 808 29 ILE CG1 C 26.870 0.002 . 307 808 29 ILE CG2 C 17.306 0.000 . 308 808 29 ILE N N 120.538 0.000 . 309 809 30 ILE H H 9.124 0.000 . 310 809 30 ILE HA H 4.134 0.000 . 311 809 30 ILE HB H 1.398 0.000 . 312 809 30 ILE HD1 H 0.346 0.000 . 313 809 30 ILE HG12 H 1.103 0.000 . 314 809 30 ILE HG13 H 0.625 0.000 . 315 809 30 ILE HG2 H 0.585 0.000 . 316 809 30 ILE C C 175.666 0.000 . 317 809 30 ILE CA C 59.778 0.000 . 318 809 30 ILE CB C 42.072 0.000 . 319 809 30 ILE CD1 C 16.725 0.000 . 320 809 30 ILE CG1 C 27.805 0.003 . 321 809 30 ILE CG2 C 19.106 0.000 . 322 809 30 ILE N N 127.674 0.000 . 323 810 31 LYS H H 8.491 0.000 . 324 810 31 LYS HA H 4.575 0.000 . 325 810 31 LYS HB2 H 1.822 0.000 . 326 810 31 LYS HB3 H 1.890 0.000 . 327 810 31 LYS HD2 H 1.576 0.000 . 328 810 31 LYS HD3 H 1.624 0.000 . 329 810 31 LYS HE2 H 2.836 0.000 . 330 810 31 LYS HE3 H 2.836 0.000 . 331 810 31 LYS HG2 H 1.453 0.000 . 332 810 31 LYS HG3 H 1.237 0.000 . 333 810 31 LYS C C 175.766 0.000 . 334 810 31 LYS CA C 55.727 0.000 . 335 810 31 LYS CB C 33.056 0.004 . 336 810 31 LYS CD C 29.207 0.002 . 337 810 31 LYS CE C 41.860 0.000 . 338 810 31 LYS CG C 24.808 0.009 . 339 810 31 LYS N N 126.026 0.000 . 340 811 32 ILE H H 8.620 0.000 . 341 811 32 ILE HA H 4.001 0.000 . 342 811 32 ILE HB H 1.738 0.000 . 343 811 32 ILE HD1 H 0.845 0.000 . 344 811 32 ILE HG12 H 1.103 0.000 . 345 811 32 ILE HG13 H 1.574 0.000 . 346 811 32 ILE HG2 H 0.390 0.000 . 347 811 32 ILE C C 175.180 0.000 . 348 811 32 ILE CA C 61.974 0.000 . 349 811 32 ILE CB C 36.831 0.000 . 350 811 32 ILE CD1 C 13.396 0.000 . 351 811 32 ILE CG1 C 27.442 0.004 . 352 811 32 ILE CG2 C 17.949 0.000 . 353 811 32 ILE N N 126.615 0.000 . 354 812 33 LEU H H 9.220 0.000 . 355 812 33 LEU HA H 4.508 0.000 . 356 812 33 LEU HB2 H 1.135 0.000 . 357 812 33 LEU HB3 H 1.476 0.000 . 358 812 33 LEU HD1 H 0.759 0.000 . 359 812 33 LEU HD2 H 0.745 0.000 . 360 812 33 LEU HG H 1.546 0.000 . 361 812 33 LEU C C 177.221 0.000 . 362 812 33 LEU CA C 55.377 0.000 . 363 812 33 LEU CB C 43.588 0.000 . 364 812 33 LEU CD1 C 26.081 0.000 . 365 812 33 LEU CD2 C 22.248 0.000 . 366 812 33 LEU CG C 27.263 0.000 . 367 812 33 LEU N N 127.109 0.000 . 368 813 34 ASN H H 7.502 0.000 . 369 813 34 ASN HA H 4.664 0.000 . 370 813 34 ASN HB2 H 2.614 0.000 . 371 813 34 ASN HB3 H 2.562 0.000 . 372 813 34 ASN HD21 H 6.928 0.001 . 373 813 34 ASN HD22 H 7.611 0.002 . 374 813 34 ASN C C 173.634 0.000 . 375 813 34 ASN CA C 53.768 0.000 . 376 813 34 ASN CB C 41.507 0.000 . 377 813 34 ASN CG C 176.319 0.011 . 378 813 34 ASN N N 113.460 0.000 . 379 813 34 ASN ND2 N 111.779 0.003 . 380 814 35 LYS H H 8.639 0.000 . 381 814 35 LYS HA H 4.427 0.000 . 382 814 35 LYS HB2 H 0.888 0.000 . 383 814 35 LYS HB3 H 1.134 0.000 . 384 814 35 LYS HD2 H 1.242 0.000 . 385 814 35 LYS HD3 H 1.585 0.000 . 386 814 35 LYS HE2 H 0.941 0.000 . 387 814 35 LYS HE3 H 2.023 0.000 . 388 814 35 LYS HG2 H -0.995 0.000 . 389 814 35 LYS HG3 H 0.312 0.000 . 390 814 35 LYS C C 176.245 0.000 . 391 814 35 LYS CA C 56.169 0.000 . 392 814 35 LYS CB C 30.541 0.002 . 393 814 35 LYS CD C 34.560 0.001 . 394 814 35 LYS CE C 41.230 0.001 . 395 814 35 LYS CG C 24.843 0.007 . 396 814 35 LYS N N 122.043 0.000 . 397 815 36 LYS H H 8.416 0.000 . 398 815 36 LYS HA H 4.750 0.000 . 399 815 36 LYS HB2 H 1.964 0.000 . 400 815 36 LYS HB3 H 2.038 0.000 . 401 815 36 LYS HD2 H 1.727 0.000 . 402 815 36 LYS HD3 H 1.727 0.000 . 403 815 36 LYS HE2 H 2.995 0.000 . 404 815 36 LYS HE3 H 2.995 0.000 . 405 815 36 LYS HG2 H 1.443 0.000 . 406 815 36 LYS HG3 H 1.548 0.000 . 407 815 36 LYS C C 175.966 0.000 . 408 815 36 LYS CA C 55.779 0.000 . 409 815 36 LYS CB C 32.547 0.002 . 410 815 36 LYS CD C 29.177 0.000 . 411 815 36 LYS CE C 42.127 0.000 . 412 815 36 LYS CG C 24.968 0.001 . 413 815 36 LYS N N 122.910 0.000 . 414 816 37 GLY H H 8.124 0.000 . 415 816 37 GLY HA2 H 3.920 0.000 . 416 816 37 GLY HA3 H 4.039 0.000 . 417 816 37 GLY C C 174.220 0.000 . 418 816 37 GLY CA C 45.490 0.005 . 419 816 37 GLY N N 109.841 0.000 . 420 817 38 GLN H H 8.354 0.000 . 421 817 38 GLN HA H 4.204 0.000 . 422 817 38 GLN HB2 H 1.536 0.000 . 423 817 38 GLN HB3 H 1.662 0.000 . 424 817 38 GLN HE21 H 6.428 0.001 . 425 817 38 GLN HE22 H 6.613 0.000 . 426 817 38 GLN HG2 H 2.026 0.000 . 427 817 38 GLN HG3 H 2.026 0.000 . 428 817 38 GLN C C 175.741 0.000 . 429 817 38 GLN CA C 56.365 0.000 . 430 817 38 GLN CB C 28.700 0.004 . 431 817 38 GLN CD C 179.540 0.008 . 432 817 38 GLN CG C 33.359 0.000 . 433 817 38 GLN N N 123.319 0.000 . 434 817 38 GLN NE2 N 110.372 0.000 . 435 818 39 GLN H H 8.663 0.000 . 436 818 39 GLN HA H 4.259 0.000 . 437 818 39 GLN HB2 H 2.106 0.000 . 438 818 39 GLN HB3 H 2.150 0.000 . 439 818 39 GLN HE21 H 6.906 0.001 . 440 818 39 GLN HE22 H 7.596 0.001 . 441 818 39 GLN HG2 H 2.421 0.000 . 442 818 39 GLN HG3 H 2.421 0.000 . 443 818 39 GLN C C 176.930 0.000 . 444 818 39 GLN CA C 57.578 0.000 . 445 818 39 GLN CB C 28.393 0.006 . 446 818 39 GLN CD C 180.439 0.004 . 447 818 39 GLN CG C 33.714 0.000 . 448 818 39 GLN N N 122.418 0.000 . 449 818 39 GLN NE2 N 112.194 0.000 . 450 819 40 GLY H H 8.674 0.000 . 451 819 40 GLY HA2 H 3.728 0.000 . 452 819 40 GLY HA3 H 4.237 0.000 . 453 819 40 GLY C C 174.310 0.000 . 454 819 40 GLY CA C 45.200 0.005 . 455 819 40 GLY N N 111.843 0.000 . 456 820 41 TRP H H 8.497 0.000 . 457 820 41 TRP HA H 4.892 0.000 . 458 820 41 TRP HB2 H 2.979 0.000 . 459 820 41 TRP HB3 H 3.215 0.000 . 460 820 41 TRP HD1 H 7.160 0.000 . 461 820 41 TRP HE1 H 10.098 0.000 . 462 820 41 TRP HE3 H 6.920 0.000 . 463 820 41 TRP HH2 H 7.225 0.000 . 464 820 41 TRP HZ2 H 7.410 0.000 . 465 820 41 TRP HZ3 H 7.284 0.000 . 466 820 41 TRP C C 174.303 0.000 . 467 820 41 TRP CA C 57.295 0.000 . 468 820 41 TRP CB C 30.909 0.053 . 469 820 41 TRP CD1 C 126.694 0.000 . 470 820 41 TRP CE3 C 120.910 0.000 . 471 820 41 TRP CH2 C 124.875 0.000 . 472 820 41 TRP CZ2 C 114.410 0.000 . 473 820 41 TRP CZ3 C 119.474 0.000 . 474 820 41 TRP N N 122.857 0.000 . 475 820 41 TRP NE1 N 130.060 0.000 . 476 821 42 TRP H H 8.746 0.000 . 477 821 42 TRP HA H 5.412 0.000 . 478 821 42 TRP HB2 H 2.308 0.000 . 479 821 42 TRP HB3 H 2.819 0.000 . 480 821 42 TRP HD1 H 7.440 0.000 . 481 821 42 TRP HE1 H 10.177 0.000 . 482 821 42 TRP HE3 H 6.768 0.000 . 483 821 42 TRP HH2 H 7.267 0.000 . 484 821 42 TRP HZ2 H 7.624 0.000 . 485 821 42 TRP HZ3 H 7.323 0.000 . 486 821 42 TRP C C 172.688 0.000 . 487 821 42 TRP CA C 52.378 0.000 . 488 821 42 TRP CB C 34.117 0.006 . 489 821 42 TRP CD1 C 124.494 0.000 . 490 821 42 TRP CE3 C 121.627 0.000 . 491 821 42 TRP CH2 C 124.696 0.000 . 492 821 42 TRP CZ2 C 114.348 0.000 . 493 821 42 TRP CZ3 C 119.467 0.000 . 494 821 42 TRP N N 121.092 0.000 . 495 821 42 TRP NE1 N 127.683 0.000 . 496 822 43 ARG H H 8.601 0.000 . 497 822 43 ARG HA H 4.540 0.000 . 498 822 43 ARG HB2 H -0.766 0.000 . 499 822 43 ARG HB3 H 1.006 0.000 . 500 822 43 ARG HD2 H 2.446 0.000 . 501 822 43 ARG HD3 H 2.589 0.000 . 502 822 43 ARG HG2 H 0.159 0.000 . 503 822 43 ARG HG3 H 0.911 0.000 . 504 822 43 ARG C C 176.754 0.000 . 505 822 43 ARG CA C 53.812 0.000 . 506 822 43 ARG CB C 31.907 0.002 . 507 822 43 ARG CD C 43.124 0.004 . 508 822 43 ARG CG C 28.307 0.001 . 509 822 43 ARG N N 121.627 0.000 . 510 823 44 GLY H H 9.162 0.000 . 511 823 44 GLY HA2 H 5.170 0.000 . 512 823 44 GLY HA3 H 3.786 0.000 . 513 823 44 GLY C C 169.129 0.000 . 514 823 44 GLY CA C 45.822 0.008 . 515 823 44 GLY N N 113.964 0.000 . 516 824 45 GLU H H 8.750 0.000 . 517 824 45 GLU HA H 5.742 0.000 . 518 824 45 GLU HB2 H 1.855 0.000 . 519 824 45 GLU HB3 H 1.946 0.000 . 520 824 45 GLU HG2 H 1.933 0.000 . 521 824 45 GLU HG3 H 2.111 0.000 . 522 824 45 GLU C C 175.706 0.000 . 523 824 45 GLU CA C 54.122 0.000 . 524 824 45 GLU CB C 34.413 0.011 . 525 824 45 GLU CG C 35.755 0.008 . 526 824 45 GLU N N 118.755 0.000 . 527 825 46 ILE H H 9.007 0.000 . 528 825 46 ILE HA H 4.193 0.000 . 529 825 46 ILE HB H 1.736 0.000 . 530 825 46 ILE HD1 H 0.757 0.000 . 531 825 46 ILE HG12 H 0.697 0.000 . 532 825 46 ILE HG13 H 1.317 0.000 . 533 825 46 ILE HG2 H 0.892 0.000 . 534 825 46 ILE C C 174.462 0.000 . 535 825 46 ILE CA C 61.355 0.000 . 536 825 46 ILE CB C 40.599 0.000 . 537 825 46 ILE CD1 C 14.905 0.000 . 538 825 46 ILE CG1 C 27.910 0.000 . 539 825 46 ILE CG2 C 16.724 0.000 . 540 825 46 ILE N N 125.156 0.000 . 541 826 47 TYR H H 9.059 0.000 . 542 826 47 TYR HA H 4.317 0.000 . 543 826 47 TYR HB2 H 3.389 0.000 . 544 826 47 TYR HB3 H 3.014 0.000 . 545 826 47 TYR HD1 H 7.204 0.001 . 546 826 47 TYR HD2 H 7.204 0.001 . 547 826 47 TYR HE1 H 6.928 0.000 . 548 826 47 TYR HE2 H 6.928 0.000 . 549 826 47 TYR C C 176.249 0.000 . 550 826 47 TYR CA C 58.646 0.000 . 551 826 47 TYR CB C 36.679 0.018 . 552 826 47 TYR CD1 C 132.995 0.000 . 553 826 47 TYR CE1 C 118.282 0.000 . 554 826 47 TYR N N 126.042 0.000 . 555 827 48 GLY H H 9.139 0.000 . 556 827 48 GLY HA2 H 3.659 0.000 . 557 827 48 GLY HA3 H 4.251 0.000 . 558 827 48 GLY C C 174.097 0.000 . 559 827 48 GLY CA C 45.570 0.002 . 560 827 48 GLY N N 106.187 0.000 . 561 828 49 ARG H H 8.380 0.000 . 562 828 49 ARG HA H 4.593 0.000 . 563 828 49 ARG HB2 H 1.815 0.000 . 564 828 49 ARG HB3 H 2.104 0.000 . 565 828 49 ARG HD2 H 3.416 0.000 . 566 828 49 ARG HD3 H 3.416 0.000 . 567 828 49 ARG HE H 7.356 0.000 . 568 828 49 ARG HG2 H 1.672 0.000 . 569 828 49 ARG HG3 H 1.783 0.000 . 570 828 49 ARG C C 174.489 0.000 . 571 828 49 ARG CA C 55.795 0.000 . 572 828 49 ARG CB C 31.357 0.002 . 573 828 49 ARG CD C 43.695 0.000 . 574 828 49 ARG CG C 28.139 0.002 . 575 828 49 ARG CZ C 175.521 0.000 . 576 828 49 ARG N N 123.241 0.000 . 577 828 49 ARG NE N 84.400 0.000 . 578 829 50 ILE H H 8.309 0.000 . 579 829 50 ILE HA H 5.451 0.000 . 580 829 50 ILE HB H 1.534 0.000 . 581 829 50 ILE HD1 H 0.784 0.000 . 582 829 50 ILE HG12 H 1.493 0.000 . 583 829 50 ILE HG13 H 0.847 0.000 . 584 829 50 ILE HG2 H 0.724 0.000 . 585 829 50 ILE C C 177.135 0.000 . 586 829 50 ILE CA C 59.355 0.000 . 587 829 50 ILE CB C 42.120 0.000 . 588 829 50 ILE CD1 C 13.928 0.000 . 589 829 50 ILE CG1 C 28.008 0.000 . 590 829 50 ILE CG2 C 17.387 0.000 . 591 829 50 ILE N N 120.661 0.000 . 592 830 51 GLY H H 8.634 0.000 . 593 830 51 GLY HA2 H 4.114 0.000 . 594 830 51 GLY HA3 H 4.114 0.000 . 595 830 51 GLY C C 171.080 0.000 . 596 830 51 GLY CA C 45.512 0.000 . 597 830 51 GLY N N 111.677 0.000 . 598 831 52 TRP H H 9.274 0.000 . 599 831 52 TRP HA H 5.770 0.000 . 600 831 52 TRP HB2 H 3.159 0.000 . 601 831 52 TRP HB3 H 3.464 0.000 . 602 831 52 TRP HD1 H 7.621 0.003 . 603 831 52 TRP HE1 H 10.304 0.000 . 604 831 52 TRP HE3 H 7.030 0.000 . 605 831 52 TRP HH2 H 7.139 0.000 . 606 831 52 TRP HZ2 H 7.513 0.000 . 607 831 52 TRP HZ3 H 7.393 0.000 . 608 831 52 TRP C C 176.449 0.000 . 609 831 52 TRP CA C 57.018 0.000 . 610 831 52 TRP CB C 31.454 0.068 . 611 831 52 TRP CD1 C 129.260 0.000 . 612 831 52 TRP CE3 C 122.462 0.000 . 613 831 52 TRP CH2 C 124.340 0.000 . 614 831 52 TRP CZ2 C 114.946 0.000 . 615 831 52 TRP CZ3 C 120.646 0.000 . 616 831 52 TRP N N 121.301 0.000 . 617 831 52 TRP NE1 N 129.324 0.000 . 618 832 53 PHE H H 9.636 0.000 . 619 832 53 PHE HA H 5.133 0.000 . 620 832 53 PHE HB2 H 2.565 0.000 . 621 832 53 PHE HB3 H 3.292 0.000 . 622 832 53 PHE HD1 H 6.994 0.000 . 623 832 53 PHE HD2 H 6.994 0.000 . 624 832 53 PHE HE1 H 6.882 0.000 . 625 832 53 PHE HE2 H 6.882 0.000 . 626 832 53 PHE HZ H 7.097 0.000 . 627 832 53 PHE CA C 55.290 0.000 . 628 832 53 PHE CB C 39.081 0.032 . 629 832 53 PHE CD1 C 134.125 0.000 . 630 832 53 PHE CE1 C 129.849 0.000 . 631 832 53 PHE CZ C 127.920 0.000 . 632 832 53 PHE N N 119.429 0.000 . 633 833 54 PRO HA H 3.375 0.000 . 634 833 54 PRO HB2 H 1.262 0.000 . 635 833 54 PRO HB3 H 1.024 0.000 . 636 833 54 PRO HD2 H 1.951 0.000 . 637 833 54 PRO HD3 H 1.847 0.000 . 638 833 54 PRO HG2 H -0.045 0.000 . 639 833 54 PRO HG3 H 0.502 0.000 . 640 833 54 PRO C C 178.836 0.000 . 641 833 54 PRO CA C 61.197 0.000 . 642 833 54 PRO CB C 30.255 0.000 . 643 833 54 PRO CD C 49.090 0.000 . 644 833 54 PRO CG C 27.127 0.000 . 645 834 55 SER H H 8.109 0.000 . 646 834 55 SER HA H 2.897 0.000 . 647 834 55 SER HB2 H 1.603 0.000 . 648 834 55 SER HB3 H 1.852 0.000 . 649 834 55 SER C C 175.184 0.000 . 650 834 55 SER CA C 61.153 0.000 . 651 834 55 SER CB C 60.493 0.002 . 652 834 55 SER N N 121.863 0.000 . 653 835 56 ASN H H 8.206 0.000 . 654 835 56 ASN HA H 4.565 0.000 . 655 835 56 ASN HB2 H 2.666 0.000 . 656 835 56 ASN HB3 H 2.902 0.000 . 657 835 56 ASN HD21 H 6.675 0.001 . 658 835 56 ASN HD22 H 7.501 0.001 . 659 835 56 ASN C C 175.547 0.000 . 660 835 56 ASN CA C 53.960 0.000 . 661 835 56 ASN CB C 36.477 0.002 . 662 835 56 ASN CG C 176.905 0.016 . 663 835 56 ASN N N 115.955 0.000 . 664 835 56 ASN ND2 N 112.042 0.001 . 665 836 57 TYR H H 7.920 0.000 . 666 836 57 TYR HA H 4.564 0.000 . 667 836 57 TYR HB2 H 3.161 0.000 . 668 836 57 TYR HB3 H 3.292 0.000 . 669 836 57 TYR HD1 H 7.029 0.000 . 670 836 57 TYR HD2 H 7.029 0.000 . 671 836 57 TYR HE1 H 7.005 0.001 . 672 836 57 TYR HE2 H 7.005 0.001 . 673 836 57 TYR C C 175.293 0.000 . 674 836 57 TYR CA C 58.546 0.000 . 675 836 57 TYR CB C 37.640 0.049 . 676 836 57 TYR CD1 C 132.066 0.000 . 677 836 57 TYR CE1 C 118.282 0.000 . 678 836 57 TYR N N 119.119 0.000 . 679 837 58 VAL H H 7.494 0.000 . 680 837 58 VAL HA H 5.235 0.000 . 681 837 58 VAL HB H 1.856 0.000 . 682 837 58 VAL HG1 H 0.551 0.000 . 683 837 58 VAL HG2 H 0.945 0.000 . 684 837 58 VAL C C 173.303 0.000 . 685 837 58 VAL CA C 58.277 0.000 . 686 837 58 VAL CB C 35.067 0.000 . 687 837 58 VAL CG1 C 21.821 0.000 . 688 837 58 VAL CG2 C 19.432 0.000 . 689 837 58 VAL N N 109.839 0.000 . 690 838 59 GLU H H 8.708 0.000 . 691 838 59 GLU HA H 4.806 0.000 . 692 838 59 GLU HB2 H 1.879 0.000 . 693 838 59 GLU HB3 H 2.075 0.000 . 694 838 59 GLU HG2 H 2.181 0.000 . 695 838 59 GLU HG3 H 2.226 0.000 . 696 838 59 GLU C C 176.439 0.000 . 697 838 59 GLU CA C 54.416 0.000 . 698 838 59 GLU CB C 33.040 0.003 . 699 838 59 GLU CG C 36.240 0.011 . 700 838 59 GLU N N 119.104 0.000 . 701 839 60 GLU H H 9.306 0.000 . 702 839 60 GLU HA H 4.586 0.000 . 703 839 60 GLU HB2 H 2.134 0.000 . 704 839 60 GLU HB3 H 2.238 0.000 . 705 839 60 GLU HG2 H 2.345 0.000 . 706 839 60 GLU HG3 H 2.530 0.000 . 707 839 60 GLU C C 175.504 0.000 . 708 839 60 GLU CA C 57.625 0.000 . 709 839 60 GLU CB C 31.675 0.002 . 710 839 60 GLU CG C 38.084 0.003 . 711 839 60 GLU N N 126.344 0.000 . 712 840 61 ASP H H 8.818 0.000 . 713 840 61 ASP HA H 4.699 0.000 . 714 840 61 ASP HB2 H 2.601 0.000 . 715 840 61 ASP HB3 H 2.754 0.000 . 716 840 61 ASP C C 175.611 0.000 . 717 840 61 ASP CA C 53.947 0.000 . 718 840 61 ASP CB C 40.644 0.001 . 719 840 61 ASP N N 121.508 0.000 . 720 841 62 TYR H H 7.777 0.000 . 721 841 62 TYR HA H 4.671 0.000 . 722 841 62 TYR HB2 H 2.949 0.000 . 723 841 62 TYR HB3 H 3.058 0.000 . 724 841 62 TYR HD1 H 7.114 0.007 . 725 841 62 TYR HD2 H 7.114 0.007 . 726 841 62 TYR HE1 H 6.790 0.000 . 727 841 62 TYR HE2 H 6.790 0.000 . 728 841 62 TYR C C 175.499 0.000 . 729 841 62 TYR CA C 57.116 0.000 . 730 841 62 TYR CB C 38.823 0.008 . 731 841 62 TYR CD1 C 133.596 0.000 . 732 841 62 TYR CE1 C 118.069 0.000 . 733 841 62 TYR N N 119.176 0.000 . 734 842 63 SER H H 8.240 0.000 . 735 842 63 SER HA H 4.378 0.000 . 736 842 63 SER HB2 H 3.743 0.000 . 737 842 63 SER HB3 H 3.792 0.000 . 738 842 63 SER C C 174.217 0.000 . 739 842 63 SER CA C 58.567 0.000 . 740 842 63 SER CB C 64.048 0.001 . 741 842 63 SER N N 117.407 0.000 . 742 843 64 GLU H H 8.439 0.000 . 743 843 64 GLU HA H 4.285 0.000 . 744 843 64 GLU HB2 H 1.876 0.000 . 745 843 64 GLU HB3 H 1.986 0.000 . 746 843 64 GLU HG2 H 2.145 0.000 . 747 843 64 GLU HG3 H 2.206 0.000 . 748 843 64 GLU C C 175.699 0.000 . 749 843 64 GLU CA C 56.520 0.000 . 750 843 64 GLU CB C 30.493 0.003 . 751 843 64 GLU CG C 36.279 0.005 . 752 843 64 GLU N N 122.696 0.000 . 753 844 65 TYR H H 8.184 0.000 . 754 844 65 TYR HA H 4.585 0.000 . 755 844 65 TYR HB2 H 2.946 0.000 . 756 844 65 TYR HB3 H 3.002 0.000 . 757 844 65 TYR HD1 H 7.107 0.000 . 758 844 65 TYR HD2 H 7.107 0.000 . 759 844 65 TYR HE1 H 6.824 0.000 . 760 844 65 TYR HE2 H 6.824 0.000 . 761 844 65 TYR C C 174.914 0.000 . 762 844 65 TYR CA C 57.704 0.000 . 763 844 65 TYR CB C 38.828 0.020 . 764 844 65 TYR CD1 C 133.161 0.000 . 765 844 65 TYR CE1 C 118.190 0.000 . 766 844 65 TYR N N 121.454 0.000 . 767 845 66 LEU H H 8.097 0.000 . 768 845 66 LEU HA H 4.618 0.000 . 769 845 66 LEU HB2 H 1.512 0.000 . 770 845 66 LEU HB3 H 1.559 0.000 . 771 845 66 LEU HD1 H 0.886 0.000 . 772 845 66 LEU HD2 H 0.917 0.000 . 773 845 66 LEU HG H 1.561 0.000 . 774 845 66 LEU CA C 52.432 0.000 . 775 845 66 LEU CB C 42.202 0.002 . 776 845 66 LEU CD1 C 23.613 0.000 . 777 845 66 LEU CD2 C 25.225 0.000 . 778 845 66 LEU CG C 26.845 0.000 . 779 845 66 LEU N N 126.519 0.000 . 780 846 67 PRO HA H 4.366 0.000 . 781 846 67 PRO HB2 H 1.934 0.000 . 782 846 67 PRO HB3 H 2.310 0.000 . 783 846 67 PRO HD2 H 3.620 0.000 . 784 846 67 PRO HD3 H 3.620 0.000 . 785 846 67 PRO HG2 H 2.009 0.000 . 786 846 67 PRO HG3 H 2.009 0.000 . 787 846 67 PRO C C 177.048 0.000 . 788 846 67 PRO CA C 63.035 0.000 . 789 846 67 PRO CB C 32.072 0.004 . 790 846 67 PRO CD C 50.496 0.000 . 791 846 67 PRO CG C 27.296 0.000 . 792 847 68 GLU H H 8.589 0.000 . 793 847 68 GLU HA H 4.340 0.000 . 794 847 68 GLU HB2 H 2.013 0.000 . 795 847 68 GLU HB3 H 2.104 0.000 . 796 847 68 GLU HG2 H 2.316 0.000 . 797 847 68 GLU HG3 H 2.316 0.000 . 798 847 68 GLU C C 177.036 0.000 . 799 847 68 GLU CA C 56.790 0.000 . 800 847 68 GLU CB C 30.188 0.000 . 801 847 68 GLU CG C 36.358 0.000 . 802 847 68 GLU N N 120.724 0.000 . 803 848 69 THR H H 8.225 0.000 . 804 848 69 THR HA H 4.410 0.000 . 805 848 69 THR HB H 4.305 0.000 . 806 848 69 THR HG2 H 1.231 0.000 . 807 848 69 THR CA C 61.927 0.000 . 808 848 69 THR CB C 69.931 0.000 . 809 848 69 THR CG2 C 21.584 0.000 . 810 848 69 THR N N 114.324 0.000 . stop_ save_