data_26880 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N backbone assignments of the R3 domain of talin (residues 781-911) carrying four mutations T809I, T833V, T867V and T901I (R3-IVVI) ; _BMRB_accession_number 26880 _BMRB_flat_file_name bmr26880.str _Entry_type original _Submission_date 2016-08-23 _Accession_date 2016-08-23 _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 Baxter Nicola J. . 2 Williamson Mike P. . 3 Barsukov Igor L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 150 "13C chemical shifts" 393 "15N chemical shifts" 138 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-06-26 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 17332 'Solution structure of the talin Vbs2b domain' stop_ _Original_release_date 2016-08-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Pressure-Dependent Chemical Shifts in the R3 Domain of Talin Show that It Is Thermodynamically Poised for Binding to Either Vinculin or RIAM ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29153504 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Baxter Nicola J. . 2 Zacharchenko Thomas . . 3 Barsukov Igor L. . 4 Williamson Mike P. . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 25 _Journal_issue 12 _Journal_ISSN 1878-4186 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1856 _Page_last 11866.e2 _Year 2017 _Details . loop_ _Keyword 'cell adhesion' 'chemical shift' 'hydrostatic pressure' 'singular value decomposition' talin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'R3-IVVI domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label R3-IVVI $R3-IVVI_protein stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Wildtype R3 binds to vinculin and RIAM and is involved in cell adhesion' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_R3-IVVI_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common R3-IVVI_protein _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Wildtype R3 binds to vinculin and RIAM and is involved in cell adhesion' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; GIDPFTAHATGAGPAGRYDQ ATDTILTVIENIFSSMGDAG EMVRQARILAQAVSDLVNAI KADAEGESDLENSRKLLSAA KILADAVAKMVEAAKGAAAH PDSEEQQQRLREAAEGLRMA INAAAQNAIKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 781 GLY 2 782 ILE 3 783 ASP 4 784 PRO 5 785 PHE 6 786 THR 7 787 ALA 8 788 HIS 9 789 ALA 10 790 THR 11 791 GLY 12 792 ALA 13 793 GLY 14 794 PRO 15 795 ALA 16 796 GLY 17 797 ARG 18 798 TYR 19 799 ASP 20 800 GLN 21 801 ALA 22 802 THR 23 803 ASP 24 804 THR 25 805 ILE 26 806 LEU 27 807 THR 28 808 VAL 29 809 ILE 30 810 GLU 31 811 ASN 32 812 ILE 33 813 PHE 34 814 SER 35 815 SER 36 816 MET 37 817 GLY 38 818 ASP 39 819 ALA 40 820 GLY 41 821 GLU 42 822 MET 43 823 VAL 44 824 ARG 45 825 GLN 46 826 ALA 47 827 ARG 48 828 ILE 49 829 LEU 50 830 ALA 51 831 GLN 52 832 ALA 53 833 VAL 54 834 SER 55 835 ASP 56 836 LEU 57 837 VAL 58 838 ASN 59 839 ALA 60 840 ILE 61 841 LYS 62 842 ALA 63 843 ASP 64 844 ALA 65 845 GLU 66 846 GLY 67 847 GLU 68 848 SER 69 849 ASP 70 850 LEU 71 851 GLU 72 852 ASN 73 853 SER 74 854 ARG 75 855 LYS 76 856 LEU 77 857 LEU 78 858 SER 79 859 ALA 80 860 ALA 81 861 LYS 82 862 ILE 83 863 LEU 84 864 ALA 85 865 ASP 86 866 ALA 87 867 VAL 88 868 ALA 89 869 LYS 90 870 MET 91 871 VAL 92 872 GLU 93 873 ALA 94 874 ALA 95 875 LYS 96 876 GLY 97 877 ALA 98 878 ALA 99 879 ALA 100 880 HIS 101 881 PRO 102 882 ASP 103 883 SER 104 884 GLU 105 885 GLU 106 886 GLN 107 887 GLN 108 888 GLN 109 889 ARG 110 890 LEU 111 891 ARG 112 892 GLU 113 893 ALA 114 894 ALA 115 895 GLU 116 896 GLY 117 897 LEU 118 898 ARG 119 899 MET 120 900 ALA 121 901 ILE 122 902 ASN 123 903 ALA 124 904 ALA 125 905 ALA 126 906 GLN 127 907 ASN 128 908 ALA 129 909 ILE 130 910 LYS 131 911 LYS 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 $R3-IVVI_protein 'house 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 $R3-IVVI_protein 'recombinant technology' . Escherichia coli 'BL21 STAR (DE3)' pET151/D-TOPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $R3-IVVI_protein 0.75 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' TSP 0.4 mM [U-2H] D2O 10 % '[U-100% 2H]' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Felix _Saveframe_category software _Name Felix _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HN(CO)CACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 170 . mM pH 6.5 . pH pressure 1 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Felix stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '2D HN(CO)CACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name R3-IVVI _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 1 782 2 ILE C C 175.777 0.050 1 2 782 2 ILE CA C 60.973 0.050 1 3 782 2 ILE CB C 39.140 0.050 1 4 783 3 ASP H H 8.495 0.005 1 5 783 3 ASP C C 174.946 0.050 1 6 783 3 ASP CA C 52.184 0.050 1 7 783 3 ASP CB C 41.422 0.050 1 8 783 3 ASP N N 126.569 0.050 1 9 784 4 PRO C C 177.105 0.050 1 10 784 4 PRO CA C 63.596 0.050 1 11 784 4 PRO CB C 32.080 0.050 1 12 785 5 PHE H H 8.313 0.005 1 13 785 5 PHE C C 176.348 0.050 1 14 785 5 PHE CA C 58.413 0.050 1 15 785 5 PHE CB C 39.037 0.050 1 16 785 5 PHE N N 118.924 0.050 1 17 786 6 THR H H 7.810 0.005 1 18 786 6 THR C C 174.207 0.050 1 19 786 6 THR CA C 62.083 0.050 1 20 786 6 THR CB C 69.882 0.050 1 21 786 6 THR N N 115.034 0.050 1 22 787 7 ALA H H 8.138 0.005 1 23 787 7 ALA C C 177.463 0.050 1 24 787 7 ALA CA C 52.831 0.050 1 25 787 7 ALA CB C 19.107 0.050 1 26 787 7 ALA N N 126.173 0.050 1 27 788 8 HIS H H 8.234 0.005 1 28 788 8 HIS C C 174.909 0.050 1 29 788 8 HIS CA C 55.862 0.050 1 30 788 8 HIS CB C 30.242 0.050 1 31 788 8 HIS N N 118.047 0.050 1 32 789 9 ALA H H 8.316 0.005 1 33 789 9 ALA C C 177.998 0.050 1 34 789 9 ALA CA C 52.727 0.050 1 35 789 9 ALA CB C 19.298 0.050 1 36 789 9 ALA N N 125.409 0.050 1 37 790 10 THR H H 8.233 0.005 1 38 790 10 THR C C 175.325 0.050 1 39 790 10 THR CA C 62.087 0.050 1 40 790 10 THR CB C 69.924 0.050 1 41 790 10 THR N N 113.193 0.050 1 42 791 11 GLY H H 8.418 0.005 1 43 791 11 GLY C C 173.770 0.050 1 44 791 11 GLY CA C 45.390 0.050 1 45 791 11 GLY N N 111.389 0.050 1 46 792 12 ALA H H 8.216 0.005 1 47 792 12 ALA C C 177.889 0.050 1 48 792 12 ALA CA C 52.359 0.050 1 49 792 12 ALA CB C 19.700 0.050 1 50 792 12 ALA N N 123.761 0.050 1 51 793 13 GLY H H 8.253 0.005 1 52 793 13 GLY C C 172.085 0.050 1 53 793 13 GLY CA C 44.505 0.050 1 54 793 13 GLY N N 108.402 0.050 1 55 794 14 PRO C C 176.877 0.050 1 56 794 14 PRO CA C 63.168 0.050 1 57 794 14 PRO CB C 32.239 0.050 1 58 795 15 ALA H H 8.454 0.005 1 59 795 15 ALA C C 178.286 0.050 1 60 795 15 ALA CA C 52.589 0.050 1 61 795 15 ALA CB C 19.555 0.050 1 62 795 15 ALA N N 124.416 0.050 1 63 796 16 GLY H H 8.551 0.005 1 64 796 16 GLY C C 175.500 0.050 1 65 796 16 GLY CA C 45.333 0.050 1 66 796 16 GLY N N 109.489 0.050 1 67 797 17 ARG H H 8.250 0.005 1 68 797 17 ARG C C 177.245 0.050 1 69 797 17 ARG CA C 58.355 0.050 1 70 797 17 ARG CB C 30.706 0.050 1 71 797 17 ARG N N 121.299 0.050 1 72 798 18 TYR H H 8.498 0.005 1 73 798 18 TYR C C 177.201 0.050 1 74 798 18 TYR CA C 56.233 0.050 1 75 798 18 TYR CB C 37.910 0.050 1 76 798 18 TYR N N 116.866 0.050 1 77 799 19 ASP H H 7.663 0.005 1 78 799 19 ASP C C 177.532 0.050 1 79 799 19 ASP CA C 57.858 0.050 1 80 799 19 ASP CB C 40.181 0.050 1 81 799 19 ASP N N 122.246 0.050 1 82 800 20 GLN H H 8.541 0.005 1 83 800 20 GLN HE21 H 6.904 0.005 1 84 800 20 GLN HE22 H 7.574 0.005 1 85 800 20 GLN C C 178.790 0.050 1 86 800 20 GLN CA C 59.287 0.050 1 87 800 20 GLN CB C 28.122 0.050 1 88 800 20 GLN CD C 180.524 0.050 1 89 800 20 GLN N N 119.463 0.050 1 90 800 20 GLN NE2 N 112.624 0.050 1 91 801 21 ALA H H 8.351 0.005 1 92 801 21 ALA C C 180.716 0.050 1 93 801 21 ALA CA C 55.032 0.050 1 94 801 21 ALA CB C 19.229 0.050 1 95 801 21 ALA N N 122.601 0.050 1 96 802 22 THR H H 8.568 0.005 1 97 802 22 THR C C 175.938 0.050 1 98 802 22 THR CA C 67.157 0.050 1 99 802 22 THR CB C 68.001 0.050 1 100 802 22 THR N N 112.112 0.050 1 101 803 23 ASP H H 8.271 0.005 1 102 803 23 ASP C C 179.416 0.050 1 103 803 23 ASP CA C 58.033 0.050 1 104 803 23 ASP CB C 40.974 0.050 1 105 803 23 ASP N N 122.317 0.050 1 106 804 24 THR H H 7.974 0.005 1 107 804 24 THR C C 176.300 0.050 1 108 804 24 THR CA C 66.959 0.050 1 109 804 24 THR CB C 68.899 0.050 1 110 804 24 THR N N 116.761 0.050 1 111 805 25 ILE H H 8.126 0.005 1 112 805 25 ILE C C 177.113 0.050 1 113 805 25 ILE CA C 66.535 0.050 1 114 805 25 ILE CB C 38.271 0.050 1 115 805 25 ILE N N 122.010 0.050 1 116 806 26 LEU H H 8.609 0.005 1 117 806 26 LEU C C 180.425 0.050 1 118 806 26 LEU CA C 58.749 0.050 1 119 806 26 LEU CB C 40.834 0.050 1 120 806 26 LEU N N 118.654 0.050 1 121 807 27 THR H H 7.917 0.005 1 122 807 27 THR C C 175.734 0.050 1 123 807 27 THR CA C 66.832 0.050 1 124 807 27 THR CB C 68.892 0.050 1 125 807 27 THR N N 117.028 0.050 1 126 808 28 VAL H H 8.057 0.005 1 127 808 28 VAL C C 178.424 0.050 1 128 808 28 VAL CA C 67.066 0.050 1 129 808 28 VAL CB C 30.982 0.050 1 130 808 28 VAL N N 123.267 0.050 1 131 809 29 ILE H H 8.144 0.005 1 132 809 29 ILE C C 177.805 0.050 1 133 809 29 ILE CA C 67.231 0.050 1 134 809 29 ILE CB C 38.227 0.050 1 135 809 29 ILE N N 118.407 0.050 1 136 810 30 GLU H H 7.524 0.005 1 137 810 30 GLU C C 179.616 0.050 1 138 810 30 GLU CA C 59.297 0.050 1 139 810 30 GLU CB C 28.833 0.050 1 140 810 30 GLU N N 117.294 0.050 1 141 811 31 ASN H H 8.386 0.005 1 142 811 31 ASN HD21 H 6.860 0.005 1 143 811 31 ASN HD22 H 7.159 0.005 1 144 811 31 ASN C C 178.790 0.050 1 145 811 31 ASN CA C 55.324 0.050 1 146 811 31 ASN CB C 37.714 0.050 1 147 811 31 ASN CG C 175.741 0.050 1 148 811 31 ASN N N 119.519 0.050 1 149 811 31 ASN ND2 N 109.341 0.050 1 150 812 32 ILE H H 8.223 0.005 1 151 812 32 ILE C C 177.149 0.050 1 152 812 32 ILE CA C 66.871 0.050 1 153 812 32 ILE CB C 37.114 0.050 1 154 812 32 ILE N N 123.240 0.050 1 155 813 33 PHE H H 7.431 0.005 1 156 813 33 PHE C C 179.719 0.050 1 157 813 33 PHE CA C 62.127 0.050 1 158 813 33 PHE CB C 38.612 0.050 1 159 813 33 PHE N N 116.233 0.050 1 160 814 34 SER H H 8.761 0.005 1 161 814 34 SER C C 175.185 0.050 1 162 814 34 SER CA C 60.737 0.050 1 163 814 34 SER CB C 63.103 0.050 1 164 814 34 SER N N 115.440 0.050 1 165 815 35 SER H H 7.544 0.005 1 166 815 35 SER C C 172.883 0.050 1 167 815 35 SER CA C 58.483 0.050 1 168 815 35 SER CB C 63.786 0.050 1 169 815 35 SER N N 115.971 0.050 1 170 816 36 MET H H 7.122 0.005 1 171 816 36 MET C C 176.873 0.050 1 172 816 36 MET CA C 57.429 0.050 1 173 816 36 MET CB C 31.889 0.050 1 174 816 36 MET N N 119.743 0.050 1 175 817 37 GLY H H 8.242 0.005 1 176 817 37 GLY C C 173.513 0.050 1 177 817 37 GLY CA C 45.253 0.050 1 178 817 37 GLY N N 112.793 0.050 1 179 818 38 ASP H H 8.343 0.005 1 180 818 38 ASP C C 174.947 0.050 1 181 818 38 ASP CA C 52.124 0.050 1 182 818 38 ASP CB C 41.032 0.050 1 183 818 38 ASP N N 122.503 0.050 1 184 819 39 ALA H H 8.669 0.005 1 185 819 39 ALA C C 180.072 0.050 1 186 819 39 ALA CA C 55.993 0.050 1 187 819 39 ALA CB C 19.156 0.050 1 188 819 39 ALA N N 126.772 0.050 1 189 820 40 GLY H H 8.512 0.005 1 190 820 40 GLY C C 176.818 0.050 1 191 820 40 GLY CA C 47.031 0.050 1 192 820 40 GLY N N 103.883 0.050 1 193 821 41 GLU H H 7.855 0.005 1 194 821 41 GLU C C 178.685 0.050 1 195 821 41 GLU CA C 57.667 0.050 1 196 821 41 GLU CB C 29.778 0.050 1 197 821 41 GLU N N 124.634 0.050 1 198 822 42 MET H H 8.636 0.005 1 199 822 42 MET C C 178.501 0.050 1 200 822 42 MET CA C 60.751 0.050 1 201 822 42 MET CB C 34.084 0.050 1 202 822 42 MET N N 119.672 0.050 1 203 823 43 VAL H H 7.848 0.005 1 204 823 43 VAL C C 178.012 0.050 1 205 823 43 VAL CA C 66.762 0.050 1 206 823 43 VAL CB C 31.691 0.050 1 207 823 43 VAL N N 115.943 0.050 1 208 824 44 ARG H H 7.967 0.005 1 209 824 44 ARG C C 180.106 0.050 1 210 824 44 ARG CA C 60.460 0.050 1 211 824 44 ARG CB C 31.189 0.050 1 212 824 44 ARG N N 122.572 0.050 1 213 825 45 GLN H H 8.557 0.005 1 214 825 45 GLN HE21 H 6.350 0.005 1 215 825 45 GLN HE22 H 7.476 0.005 1 216 825 45 GLN C C 178.135 0.050 1 217 825 45 GLN CA C 58.093 0.050 1 218 825 45 GLN CB C 28.308 0.050 1 219 825 45 GLN CD C 177.952 0.050 1 220 825 45 GLN N N 116.713 0.050 1 221 825 45 GLN NE2 N 110.407 0.050 1 222 826 46 ALA H H 8.353 0.005 1 223 826 46 ALA C C 178.974 0.050 1 224 826 46 ALA CA C 55.508 0.050 1 225 826 46 ALA CB C 17.542 0.050 1 226 826 46 ALA N N 121.837 0.050 1 227 827 47 ARG H H 7.985 0.005 1 228 827 47 ARG C C 179.871 0.050 1 229 827 47 ARG CA C 59.748 0.050 1 230 827 47 ARG CB C 29.806 0.050 1 231 827 47 ARG N N 118.678 0.050 1 232 828 48 ILE H H 7.688 0.005 1 233 828 48 ILE C C 179.081 0.050 1 234 828 48 ILE CA C 65.448 0.050 1 235 828 48 ILE CB C 37.956 0.050 1 236 828 48 ILE N N 123.193 0.050 1 237 829 49 LEU H H 8.757 0.005 1 238 829 49 LEU C C 177.810 0.050 1 239 829 49 LEU CA C 57.859 0.050 1 240 829 49 LEU CB C 41.400 0.050 1 241 829 49 LEU N N 121.632 0.050 1 242 830 50 ALA H H 8.319 0.005 1 243 830 50 ALA C C 180.607 0.050 1 244 830 50 ALA CA C 55.575 0.050 1 245 830 50 ALA CB C 17.850 0.050 1 246 830 50 ALA N N 119.992 0.050 1 247 831 51 GLN H H 7.752 0.005 1 248 831 51 GLN HE21 H 6.844 0.005 1 249 831 51 GLN HE22 H 7.681 0.005 1 250 831 51 GLN C C 177.236 0.050 1 251 831 51 GLN CA C 58.589 0.050 1 252 831 51 GLN CB C 28.544 0.050 1 253 831 51 GLN CD C 180.340 0.050 1 254 831 51 GLN N N 119.084 0.050 1 255 831 51 GLN NE2 N 114.840 0.050 1 256 832 52 ALA H H 8.480 0.005 1 257 832 52 ALA C C 181.884 0.050 1 258 832 52 ALA CA C 55.155 0.050 1 259 832 52 ALA CB C 18.058 0.050 1 260 832 52 ALA N N 122.216 0.050 1 261 833 53 VAL H H 8.895 0.005 1 262 833 53 VAL C C 177.183 0.050 1 263 833 53 VAL CA C 66.740 0.050 1 264 833 53 VAL CB C 31.192 0.050 1 265 833 53 VAL N N 117.395 0.050 1 266 834 54 SER H H 8.196 0.005 1 267 834 54 SER C C 176.632 0.050 1 268 834 54 SER CA C 62.391 0.050 1 269 834 54 SER CB C 62.391 0.050 1 270 834 54 SER N N 116.812 0.050 1 271 835 55 ASP H H 8.260 0.005 1 272 835 55 ASP C C 179.012 0.050 1 273 835 55 ASP CA C 57.658 0.050 1 274 835 55 ASP CB C 40.068 0.050 1 275 835 55 ASP N N 120.306 0.050 1 276 836 56 LEU H H 7.564 0.005 1 277 836 56 LEU C C 177.677 0.050 1 278 836 56 LEU CA C 57.936 0.050 1 279 836 56 LEU CB C 41.526 0.050 1 280 836 56 LEU N N 123.755 0.050 1 281 837 57 VAL H H 9.111 0.005 1 282 837 57 VAL C C 177.808 0.050 1 283 837 57 VAL CA C 67.641 0.050 1 284 837 57 VAL CB C 31.652 0.050 1 285 837 57 VAL N N 120.434 0.050 1 286 838 58 ASN H H 8.288 0.005 1 287 838 58 ASN HD21 H 6.897 0.005 1 288 838 58 ASN HD22 H 7.737 0.005 1 289 838 58 ASN C C 178.239 0.050 1 290 838 58 ASN CA C 56.200 0.050 1 291 838 58 ASN CB C 37.719 0.050 1 292 838 58 ASN CG C 176.119 0.050 1 293 838 58 ASN N N 116.729 0.050 1 294 838 58 ASN ND2 N 112.979 0.050 1 295 839 59 ALA H H 7.954 0.005 1 296 839 59 ALA C C 179.688 0.050 1 297 839 59 ALA CA C 55.564 0.050 1 298 839 59 ALA CB C 17.837 0.050 1 299 839 59 ALA N N 126.080 0.050 1 300 840 60 ILE H H 8.561 0.005 1 301 840 60 ILE C C 178.797 0.050 1 302 840 60 ILE CA C 65.598 0.050 1 303 840 60 ILE CB C 38.227 0.050 1 304 840 60 ILE N N 120.340 0.050 1 305 841 61 LYS H H 8.586 0.005 1 306 841 61 LYS C C 179.118 0.050 1 307 841 61 LYS CA C 60.762 0.050 1 308 841 61 LYS CB C 32.314 0.050 1 309 841 61 LYS N N 118.636 0.050 1 310 842 62 ALA H H 7.915 0.005 1 311 842 62 ALA C C 181.413 0.050 1 312 842 62 ALA CA C 55.208 0.050 1 313 842 62 ALA CB C 17.702 0.050 1 314 842 62 ALA N N 122.094 0.050 1 315 843 63 ASP H H 8.370 0.005 1 316 843 63 ASP C C 179.516 0.050 1 317 843 63 ASP CA C 57.157 0.050 1 318 843 63 ASP CB C 39.819 0.050 1 319 843 63 ASP N N 121.504 0.050 1 320 844 64 ALA H H 8.795 0.005 1 321 844 64 ALA C C 180.521 0.050 1 322 844 64 ALA CA C 55.336 0.050 1 323 844 64 ALA CB C 18.494 0.050 1 324 844 64 ALA N N 123.160 0.050 1 325 845 65 GLU H H 7.956 0.005 1 326 845 65 GLU C C 177.844 0.050 1 327 845 65 GLU CA C 58.611 0.050 1 328 845 65 GLU CB C 29.622 0.050 1 329 845 65 GLU N N 118.183 0.050 1 330 846 66 GLY H H 7.623 0.005 1 331 846 66 GLY C C 174.056 0.050 1 332 846 66 GLY CA C 45.038 0.050 1 333 846 66 GLY N N 104.784 0.050 1 334 847 67 GLU H H 7.228 0.005 1 335 847 67 GLU C C 176.154 0.050 1 336 847 67 GLU CA C 56.029 0.050 1 337 847 67 GLU CB C 30.497 0.050 1 338 847 67 GLU N N 122.437 0.050 1 339 848 68 SER H H 8.467 0.005 1 340 848 68 SER C C 174.711 0.050 1 341 848 68 SER CA C 59.598 0.050 1 342 848 68 SER CB C 63.759 0.050 1 343 848 68 SER N N 119.924 0.050 1 344 849 69 ASP H H 8.754 0.005 1 345 849 69 ASP C C 176.257 0.050 1 346 849 69 ASP CA C 53.694 0.050 1 347 849 69 ASP CB C 42.369 0.050 1 348 849 69 ASP N N 123.825 0.050 1 349 850 70 LEU H H 8.712 0.005 1 350 850 70 LEU C C 179.452 0.050 1 351 850 70 LEU CA C 57.973 0.050 1 352 850 70 LEU CB C 41.998 0.050 1 353 850 70 LEU N N 128.666 0.050 1 354 851 71 GLU H H 8.317 0.005 1 355 851 71 GLU C C 180.185 0.050 1 356 851 71 GLU CA C 59.231 0.050 1 357 851 71 GLU CB C 28.866 0.050 1 358 851 71 GLU N N 119.168 0.050 1 359 852 72 ASN H H 8.390 0.005 1 360 852 72 ASN HD21 H 7.117 0.005 1 361 852 72 ASN HD22 H 8.015 0.005 1 362 852 72 ASN C C 178.217 0.050 1 363 852 72 ASN CA C 55.940 0.050 1 364 852 72 ASN CB C 38.098 0.050 1 365 852 72 ASN CG C 175.373 0.050 1 366 852 72 ASN N N 119.640 0.050 1 367 852 72 ASN ND2 N 112.960 0.050 1 368 853 73 SER H H 8.516 0.005 1 369 853 73 SER C C 176.227 0.050 1 370 853 73 SER CA C 62.833 0.050 1 371 853 73 SER N N 114.985 0.050 1 372 854 74 ARG H H 8.149 0.005 1 373 854 74 ARG C C 179.775 0.050 1 374 854 74 ARG CA C 60.068 0.050 1 375 854 74 ARG CB C 30.201 0.050 1 376 854 74 ARG N N 119.142 0.050 1 377 855 75 LYS H H 7.982 0.005 1 378 855 75 LYS C C 180.013 0.050 1 379 855 75 LYS CA C 60.133 0.050 1 380 855 75 LYS CB C 32.623 0.050 1 381 855 75 LYS N N 120.978 0.050 1 382 856 76 LEU H H 8.062 0.005 1 383 856 76 LEU C C 178.498 0.050 1 384 856 76 LEU CA C 58.317 0.050 1 385 856 76 LEU CB C 42.417 0.050 1 386 856 76 LEU N N 121.773 0.050 1 387 857 77 LEU H H 8.396 0.005 1 388 857 77 LEU C C 180.763 0.050 1 389 857 77 LEU CA C 58.206 0.050 1 390 857 77 LEU CB C 41.251 0.050 1 391 857 77 LEU N N 118.242 0.050 1 392 858 78 SER H H 8.328 0.005 1 393 858 78 SER C C 176.404 0.050 1 394 858 78 SER CA C 61.615 0.050 1 395 858 78 SER CB C 62.645 0.050 1 396 858 78 SER N N 115.869 0.050 1 397 859 79 ALA H H 7.890 0.005 1 398 859 79 ALA C C 180.201 0.050 1 399 859 79 ALA CA C 54.980 0.050 1 400 859 79 ALA CB C 17.480 0.050 1 401 859 79 ALA N N 123.858 0.050 1 402 860 80 ALA H H 8.386 0.005 1 403 860 80 ALA C C 178.769 0.050 1 404 860 80 ALA CA C 55.370 0.050 1 405 860 80 ALA CB C 17.816 0.050 1 406 860 80 ALA N N 119.528 0.050 1 407 861 81 LYS H H 7.754 0.005 1 408 861 81 LYS C C 178.484 0.050 1 409 861 81 LYS CA C 59.509 0.050 1 410 861 81 LYS CB C 32.364 0.050 1 411 861 81 LYS N N 119.606 0.050 1 412 862 82 ILE H H 8.009 0.005 1 413 862 82 ILE C C 179.805 0.050 1 414 862 82 ILE CA C 64.634 0.050 1 415 862 82 ILE CB C 38.013 0.050 1 416 862 82 ILE N N 119.330 0.050 1 417 863 83 LEU H H 8.003 0.005 1 418 863 83 LEU C C 177.481 0.050 1 419 863 83 LEU CA C 58.365 0.050 1 420 863 83 LEU CB C 42.609 0.050 1 421 863 83 LEU N N 120.983 0.050 1 422 864 84 ALA H H 8.187 0.005 1 423 864 84 ALA C C 181.272 0.050 1 424 864 84 ALA CA C 55.096 0.050 1 425 864 84 ALA CB C 18.208 0.050 1 426 864 84 ALA N N 121.968 0.050 1 427 865 85 ASP H H 8.420 0.005 1 428 865 85 ASP C C 178.738 0.050 1 429 865 85 ASP CA C 57.179 0.050 1 430 865 85 ASP CB C 40.402 0.050 1 431 865 85 ASP N N 119.913 0.050 1 432 866 86 ALA H H 8.371 0.005 1 433 866 86 ALA C C 182.262 0.050 1 434 866 86 ALA CA C 54.923 0.050 1 435 866 86 ALA CB C 18.565 0.050 1 436 866 86 ALA N N 121.871 0.050 1 437 867 87 VAL H H 8.917 0.005 1 438 867 87 VAL C C 175.843 0.050 1 439 867 87 VAL CA C 65.299 0.050 1 440 867 87 VAL CB C 31.191 0.050 1 441 867 87 VAL N N 120.169 0.050 1 442 868 88 ALA H H 7.549 0.005 1 443 868 88 ALA C C 180.904 0.050 1 444 868 88 ALA CA C 55.663 0.050 1 445 868 88 ALA CB C 17.610 0.050 1 446 868 88 ALA N N 126.788 0.050 1 447 869 89 LYS H H 7.518 0.005 1 448 869 89 LYS C C 179.575 0.050 1 449 869 89 LYS CA C 59.156 0.050 1 450 869 89 LYS CB C 32.641 0.050 1 451 869 89 LYS N N 116.914 0.050 1 452 870 90 MET H H 7.751 0.005 1 453 870 90 MET C C 176.818 0.050 1 454 870 90 MET CA C 58.602 0.050 1 455 870 90 MET CB C 32.309 0.050 1 456 870 90 MET N N 119.659 0.050 1 457 871 91 VAL H H 8.916 0.005 1 458 871 91 VAL C C 178.137 0.050 1 459 871 91 VAL CA C 67.666 0.050 1 460 871 91 VAL CB C 31.689 0.050 1 461 871 91 VAL N N 120.874 0.050 1 462 872 92 GLU H H 7.753 0.005 1 463 872 92 GLU C C 179.631 0.050 1 464 872 92 GLU CA C 59.358 0.050 1 465 872 92 GLU CB C 29.529 0.050 1 466 872 92 GLU N N 118.213 0.050 1 467 873 93 ALA H H 8.140 0.005 1 468 873 93 ALA C C 180.022 0.050 1 469 873 93 ALA CA C 54.623 0.050 1 470 873 93 ALA CB C 18.078 0.050 1 471 873 93 ALA N N 122.089 0.050 1 472 874 94 ALA H H 8.934 0.005 1 473 874 94 ALA C C 178.810 0.050 1 474 874 94 ALA CA C 55.476 0.050 1 475 874 94 ALA CB C 17.606 0.050 1 476 874 94 ALA N N 122.588 0.050 1 477 875 95 LYS H H 8.068 0.005 1 478 875 95 LYS C C 180.259 0.050 1 479 875 95 LYS CA C 60.221 0.050 1 480 875 95 LYS CB C 32.416 0.050 1 481 875 95 LYS N N 117.311 0.050 1 482 876 96 GLY H H 8.059 0.005 1 483 876 96 GLY C C 175.883 0.050 1 484 876 96 GLY CA C 47.460 0.050 1 485 876 96 GLY N N 107.703 0.050 1 486 877 97 ALA H H 8.291 0.005 1 487 877 97 ALA C C 178.695 0.050 1 488 877 97 ALA CA C 54.538 0.050 1 489 877 97 ALA CB C 18.334 0.050 1 490 877 97 ALA N N 123.915 0.050 1 491 878 98 ALA H H 8.084 0.005 1 492 878 98 ALA C C 179.070 0.050 1 493 878 98 ALA CA C 54.254 0.050 1 494 878 98 ALA CB C 19.006 0.050 1 495 878 98 ALA N N 118.903 0.050 1 496 879 99 ALA H H 7.296 0.005 1 497 879 99 ALA C C 177.710 0.050 1 498 879 99 ALA CA C 53.355 0.050 1 499 879 99 ALA CB C 19.207 0.050 1 500 879 99 ALA N N 116.676 0.050 1 501 880 100 HIS H H 7.360 0.005 1 502 880 100 HIS C C 172.553 0.050 1 503 880 100 HIS CA C 52.986 0.050 1 504 880 100 HIS CB C 29.579 0.050 1 505 880 100 HIS N N 113.764 0.050 1 506 881 101 PRO C C 176.923 0.050 1 507 881 101 PRO CA C 64.868 0.050 1 508 881 101 PRO CB C 32.080 0.050 1 509 882 102 ASP H H 8.620 0.005 1 510 882 102 ASP C C 176.022 0.050 1 511 882 102 ASP CA C 53.489 0.050 1 512 882 102 ASP CB C 40.514 0.050 1 513 882 102 ASP N N 115.292 0.050 1 514 883 103 SER H H 7.516 0.005 1 515 883 103 SER C C 175.982 0.050 1 516 883 103 SER CA C 56.464 0.050 1 517 883 103 SER CB C 63.065 0.050 1 518 883 103 SER N N 113.617 0.050 1 519 884 104 GLU H H 9.326 0.005 1 520 884 104 GLU C C 178.936 0.050 1 521 884 104 GLU CA C 59.728 0.050 1 522 884 104 GLU CB C 29.319 0.050 1 523 884 104 GLU N N 133.522 0.050 1 524 885 105 GLU H H 8.606 0.005 1 525 885 105 GLU C C 179.397 0.050 1 526 885 105 GLU CA C 59.807 0.050 1 527 885 105 GLU CB C 29.418 0.050 1 528 885 105 GLU N N 120.335 0.050 1 529 886 106 GLN H H 7.980 0.005 1 530 886 106 GLN HE21 H 6.938 0.005 1 531 886 106 GLN HE22 H 7.371 0.005 1 532 886 106 GLN C C 179.459 0.050 1 533 886 106 GLN CA C 58.118 0.050 1 534 886 106 GLN CB C 27.490 0.050 1 535 886 106 GLN CD C 178.365 0.050 1 536 886 106 GLN N N 117.559 0.050 1 537 886 106 GLN NE2 N 111.579 0.050 1 538 887 107 GLN H H 7.919 0.005 1 539 887 107 GLN HE21 H 6.860 0.005 1 540 887 107 GLN HE22 H 7.447 0.005 1 541 887 107 GLN C C 178.756 0.050 1 542 887 107 GLN CA C 59.356 0.050 1 543 887 107 GLN CB C 27.735 0.050 1 544 887 107 GLN CD C 179.222 0.050 1 545 887 107 GLN N N 119.637 0.050 1 546 887 107 GLN NE2 N 111.684 0.050 1 547 888 108 GLN H H 8.430 0.005 1 548 888 108 GLN HE21 H 6.866 0.005 1 549 888 108 GLN HE22 H 7.835 0.005 1 550 888 108 GLN C C 178.520 0.050 1 551 888 108 GLN CA C 59.169 0.050 1 552 888 108 GLN CB C 27.483 0.050 1 553 888 108 GLN CD C 179.958 0.050 1 554 888 108 GLN N N 120.642 0.050 1 555 888 108 GLN NE2 N 112.281 0.050 1 556 889 109 ARG H H 8.130 0.005 1 557 889 109 ARG C C 179.724 0.050 1 558 889 109 ARG CA C 59.264 0.050 1 559 889 109 ARG CB C 30.360 0.050 1 560 889 109 ARG N N 119.274 0.050 1 561 890 110 LEU H H 7.908 0.005 1 562 890 110 LEU C C 177.927 0.050 1 563 890 110 LEU CA C 58.390 0.050 1 564 890 110 LEU CB C 41.694 0.050 1 565 890 110 LEU N N 121.395 0.050 1 566 891 111 ARG H H 8.202 0.005 1 567 891 111 ARG C C 179.495 0.050 1 568 891 111 ARG CA C 60.934 0.050 1 569 891 111 ARG CB C 30.142 0.050 1 570 891 111 ARG N N 119.745 0.050 1 571 892 112 GLU H H 8.597 0.005 1 572 892 112 GLU C C 180.055 0.050 1 573 892 112 GLU CA C 59.385 0.050 1 574 892 112 GLU CB C 29.813 0.050 1 575 892 112 GLU N N 119.443 0.050 1 576 893 113 ALA H H 8.530 0.005 1 577 893 113 ALA C C 181.091 0.050 1 578 893 113 ALA CA C 54.578 0.050 1 579 893 113 ALA CB C 17.989 0.050 1 580 893 113 ALA N N 122.877 0.050 1 581 894 114 ALA H H 8.763 0.005 1 582 894 114 ALA C C 179.305 0.050 1 583 894 114 ALA CA C 55.992 0.050 1 584 894 114 ALA CB C 18.802 0.050 1 585 894 114 ALA N N 124.273 0.050 1 586 895 115 GLU H H 8.181 0.005 1 587 895 115 GLU C C 179.577 0.050 1 588 895 115 GLU CA C 59.263 0.050 1 589 895 115 GLU CB C 29.091 0.050 1 590 895 115 GLU N N 119.875 0.050 1 591 896 116 GLY H H 8.281 0.005 1 592 896 116 GLY C C 176.918 0.050 1 593 896 116 GLY CA C 47.187 0.050 1 594 896 116 GLY N N 106.347 0.050 1 595 897 117 LEU H H 8.068 0.005 1 596 897 117 LEU C C 177.514 0.050 1 597 897 117 LEU CA C 57.630 0.050 1 598 897 117 LEU CB C 41.509 0.050 1 599 897 117 LEU N N 123.433 0.050 1 600 898 118 ARG H H 8.737 0.005 1 601 898 118 ARG C C 178.939 0.050 1 602 898 118 ARG CA C 60.943 0.050 1 603 898 118 ARG CB C 30.062 0.050 1 604 898 118 ARG N N 120.778 0.050 1 605 899 119 MET H H 8.336 0.005 1 606 899 119 MET C C 179.060 0.050 1 607 899 119 MET CA C 58.782 0.050 1 608 899 119 MET CB C 32.500 0.050 1 609 899 119 MET N N 117.215 0.050 1 610 900 120 ALA H H 7.939 0.005 1 611 900 120 ALA C C 180.181 0.050 1 612 900 120 ALA CA C 55.022 0.050 1 613 900 120 ALA CB C 19.024 0.050 1 614 900 120 ALA N N 123.252 0.050 1 615 901 121 ILE H H 8.572 0.005 1 616 901 121 ILE C C 177.216 0.050 1 617 901 121 ILE CA C 63.684 0.050 1 618 901 121 ILE CB C 37.010 0.050 1 619 901 121 ILE N N 119.903 0.050 1 620 902 122 ASN H H 8.048 0.005 1 621 902 122 ASN HD21 H 6.824 0.005 1 622 902 122 ASN HD22 H 7.533 0.005 1 623 902 122 ASN C C 177.681 0.050 1 624 902 122 ASN CA C 56.358 0.050 1 625 902 122 ASN CB C 38.458 0.050 1 626 902 122 ASN CG C 175.744 0.050 1 627 902 122 ASN N N 119.194 0.050 1 628 902 122 ASN ND2 N 111.333 0.050 1 629 903 123 ALA H H 8.092 0.005 1 630 903 123 ALA C C 180.097 0.050 1 631 903 123 ALA CA C 54.812 0.050 1 632 903 123 ALA CB C 18.230 0.050 1 633 903 123 ALA N N 121.083 0.050 1 634 904 124 ALA H H 7.923 0.005 1 635 904 124 ALA C C 178.748 0.050 1 636 904 124 ALA CA C 54.779 0.050 1 637 904 124 ALA CB C 18.038 0.050 1 638 904 124 ALA N N 120.250 0.050 1 639 905 125 ALA H H 8.133 0.005 1 640 905 125 ALA C C 179.493 0.050 1 641 905 125 ALA CA C 54.356 0.050 1 642 905 125 ALA CB C 18.802 0.050 1 643 905 125 ALA N N 118.515 0.050 1 644 906 126 GLN H H 7.886 0.005 1 645 906 126 GLN HE21 H 6.866 0.005 1 646 906 126 GLN HE22 H 7.494 0.005 1 647 906 126 GLN C C 177.010 0.050 1 648 906 126 GLN CA C 57.158 0.050 1 649 906 126 GLN CB C 28.806 0.050 1 650 906 126 GLN CD C 180.434 0.050 1 651 906 126 GLN N N 115.883 0.050 1 652 906 126 GLN NE2 N 112.268 0.050 1 653 907 127 ASN H H 7.953 0.005 1 654 907 127 ASN HD21 H 6.998 0.005 1 655 907 127 ASN HD22 H 7.531 0.005 1 656 907 127 ASN C C 174.728 0.050 1 657 907 127 ASN CA C 54.157 0.050 1 658 907 127 ASN CB C 39.532 0.050 1 659 907 127 ASN CG C 176.733 0.050 1 660 907 127 ASN N N 116.961 0.050 1 661 907 127 ASN ND2 N 112.394 0.050 1 662 908 128 ALA H H 7.919 0.005 1 663 908 128 ALA C C 177.061 0.050 1 664 908 128 ALA CA C 52.670 0.050 1 665 908 128 ALA CB C 19.875 0.050 1 666 908 128 ALA N N 122.202 0.050 1 667 909 129 ILE H H 7.824 0.005 1 668 909 129 ILE C C 175.968 0.050 1 669 909 129 ILE CA C 61.235 0.050 1 670 909 129 ILE CB C 38.642 0.050 1 671 909 129 ILE N N 118.803 0.050 1 672 910 130 LYS H H 8.428 0.005 1 673 910 130 LYS C C 175.407 0.050 1 674 910 130 LYS CA C 56.366 0.050 1 675 910 130 LYS CB C 33.051 0.050 1 676 910 130 LYS N N 126.727 0.050 1 677 911 131 LYS H H 8.072 0.005 1 678 911 131 LYS C C 181.297 0.050 1 679 911 131 LYS CA C 57.741 0.050 1 680 911 131 LYS CB C 33.882 0.050 1 681 911 131 LYS N N 129.056 0.050 1 stop_ save_