data_27472 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR 1H,13C,15N resonance assignment of the G12C mutant of human K-Ras bound to GppNHp ; _BMRB_accession_number 27472 _BMRB_flat_file_name bmr27472.str _Entry_type original _Submission_date 2018-05-03 _Accession_date 2018-05-03 _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 Sharma Alok K. . 2 Lee Seung-Joo . . 3 Rigby Alan C. . 4 Townson Sharon A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 466 "13C chemical shifts" 505 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-12 update BMRB 'update entry citation' 2019-02-27 original author 'original release' stop_ _Original_release_date 2018-05-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR 1H,13C, 15N resonance assignment of the G12C mutant of human K-Ras bound to GppNHp ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30798456 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sharma Alok . . 2 Lee Seung-Joo . . 3 Zhou Minyun . . 4 Rigby Alan . . 5 Townson Sharon . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 227 _Page_last 231 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name K-Ras4B _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'GTPase KRAS' $K-RAS4B stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Ras Family Protein' save_ ######################## # Monomeric polymers # ######################## save_K-RAS4B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common K-RAS4B _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 169 _Mol_residue_sequence ; MTEYKLVVVGACGVGKSALT IQLIQNHFVDEYDPTIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHHYREQI KRVKDSEDVPMVLVGNKCDL PSRTVDTKQAQDLARSYGIP FIETSAKTRQGVDDAFYTLV REIRKHKEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 THR 3 3 GLU 4 4 TYR 5 5 LYS 6 6 LEU 7 7 VAL 8 8 VAL 9 9 VAL 10 10 GLY 11 11 ALA 12 12 CYS 13 13 GLY 14 14 VAL 15 15 GLY 16 16 LYS 17 17 SER 18 18 ALA 19 19 LEU 20 20 THR 21 21 ILE 22 22 GLN 23 23 LEU 24 24 ILE 25 25 GLN 26 26 ASN 27 27 HIS 28 28 PHE 29 29 VAL 30 30 ASP 31 31 GLU 32 32 TYR 33 33 ASP 34 34 PRO 35 35 THR 36 36 ILE 37 37 GLU 38 38 ASP 39 39 SER 40 40 TYR 41 41 ARG 42 42 LYS 43 43 GLN 44 44 VAL 45 45 VAL 46 46 ILE 47 47 ASP 48 48 GLY 49 49 GLU 50 50 THR 51 51 CYS 52 52 LEU 53 53 LEU 54 54 ASP 55 55 ILE 56 56 LEU 57 57 ASP 58 58 THR 59 59 ALA 60 60 GLY 61 61 GLN 62 62 GLU 63 63 GLU 64 64 TYR 65 65 SER 66 66 ALA 67 67 MET 68 68 ARG 69 69 ASP 70 70 GLN 71 71 TYR 72 72 MET 73 73 ARG 74 74 THR 75 75 GLY 76 76 GLU 77 77 GLY 78 78 PHE 79 79 LEU 80 80 CYS 81 81 VAL 82 82 PHE 83 83 ALA 84 84 ILE 85 85 ASN 86 86 ASN 87 87 THR 88 88 LYS 89 89 SER 90 90 PHE 91 91 GLU 92 92 ASP 93 93 ILE 94 94 HIS 95 95 HIS 96 96 TYR 97 97 ARG 98 98 GLU 99 99 GLN 100 100 ILE 101 101 LYS 102 102 ARG 103 103 VAL 104 104 LYS 105 105 ASP 106 106 SER 107 107 GLU 108 108 ASP 109 109 VAL 110 110 PRO 111 111 MET 112 112 VAL 113 113 LEU 114 114 VAL 115 115 GLY 116 116 ASN 117 117 LYS 118 118 CYS 119 119 ASP 120 120 LEU 121 121 PRO 122 122 SER 123 123 ARG 124 124 THR 125 125 VAL 126 126 ASP 127 127 THR 128 128 LYS 129 129 GLN 130 130 ALA 131 131 GLN 132 132 ASP 133 133 LEU 134 134 ALA 135 135 ARG 136 136 SER 137 137 TYR 138 138 GLY 139 139 ILE 140 140 PRO 141 141 PHE 142 142 ILE 143 143 GLU 144 144 THR 145 145 SER 146 146 ALA 147 147 LYS 148 148 THR 149 149 ARG 150 150 GLN 151 151 GLY 152 152 VAL 153 153 ASP 154 154 ASP 155 155 ALA 156 156 PHE 157 157 TYR 158 158 THR 159 159 LEU 160 160 VAL 161 161 ARG 162 162 GLU 163 163 ILE 164 164 ARG 165 165 LYS 166 166 HIS 167 167 LYS 168 168 GLU 169 169 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 $K-RAS4B 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 $K-RAS4B 'recombinant technology' . Escherichia coli . pET28a 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 $K-RAS4B 1 mM '[U-99% 13C; U-99% 15N; U-95% 2H]' $K-RAS4B 1 mM '[U-99% 13C; U-99% 15N]' D2O 7 % [U-2H] DSS 0.1 mM 'natural abundance' TRIS 50 mM [U-2H] TCEP 1 mM [U-2H] MgCl2 1 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2017.048.14.32 loop_ _Vendor _Address _Electronic_address CCPN http://www.ccpn.ac.uk/v2-software/software/analysis http://www.ccpn.ac.uk/v2-software/software/analysis 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' https://www.ibbr.umd.edu/nmrpipe/install.html https://www.ibbr.umd.edu/nmrpipe/install.html stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details 'NMR data processing and spectrum visualization' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7 . 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D 1H-15N TOCSY' '3D C(CO)NH' 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 'GTPase KRAS' _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 1 1 MET C C 175.25 0.12 1 2 1 1 MET CA C 55.35 0.3 1 3 1 1 MET CB C 33.78 0.3 1 4 1 1 MET CG C 30.34 0.3 1 5 2 2 THR H H 8.686 0.01 1 6 2 2 THR HA H 4.043 0.01 1 7 2 2 THR HB H 3.891 0.01 1 8 2 2 THR HG2 H 0.751 0.01 1 9 2 2 THR C C 171.97 0.12 1 10 2 2 THR CA C 62.98 0.3 1 11 2 2 THR CB C 69.50 0.3 1 12 2 2 THR N N 123.91 0.25 1 13 3 3 GLU H H 8.266 0.01 1 14 3 3 GLU HA H 5.299 0.01 1 15 3 3 GLU HB2 H 1.838 0.01 2 16 3 3 GLU HB3 H 1.838 0.01 2 17 3 3 GLU HG2 H 2.007 0.01 2 18 3 3 GLU HG3 H 2.007 0.01 2 19 3 3 GLU C C 175.05 0.12 1 20 3 3 GLU CA C 53.75 0.3 1 21 3 3 GLU CB C 31.49 0.3 1 22 3 3 GLU CG C 35.40 0.3 1 23 3 3 GLU N N 127.30 0.25 1 24 4 4 TYR H H 8.661 0.01 1 25 4 4 TYR HA H 5.066 0.01 1 26 4 4 TYR HB2 H 2.658 0.01 2 27 4 4 TYR HB3 H 2.658 0.01 2 28 4 4 TYR C C 174.89 0.12 1 29 4 4 TYR CA C 56.45 0.3 1 30 4 4 TYR CB C 41.52 0.3 1 31 4 4 TYR N N 122.69 0.25 1 32 5 5 LYS H H 9.064 0.01 1 33 5 5 LYS HA H 5.167 0.01 1 34 5 5 LYS HB2 H 1.940 0.01 2 35 5 5 LYS HB3 H 1.940 0.01 2 36 5 5 LYS C C 174.60 0.12 1 37 5 5 LYS CA C 55.11 0.3 1 38 5 5 LYS CB C 31.79 0.3 1 39 5 5 LYS CG C 23.88 0.3 1 40 5 5 LYS CD C 28.47 0.3 1 41 5 5 LYS N N 123.90 0.25 1 42 6 6 LEU H H 9.196 0.01 1 43 6 6 LEU HA H 4.895 0.01 1 44 6 6 LEU HB2 H 1.854 0.01 2 45 6 6 LEU HB3 H 1.854 0.01 2 46 6 6 LEU HG H 1.184 0.01 1 47 6 6 LEU C C 175.52 0.12 1 48 6 6 LEU CA C 52.72 0.3 1 49 6 6 LEU CB C 42.87 0.3 1 50 6 6 LEU N N 126.66 0.25 1 51 7 7 VAL H H 8.066 0.01 1 52 7 7 VAL C C 174.53 0.12 1 53 7 7 VAL CA C 60.30 0.3 1 54 7 7 VAL CB C 33.72 0.3 1 55 7 7 VAL N N 122.41 0.25 1 56 8 8 VAL H H 8.760 0.01 1 57 8 8 VAL HA H 4.700 0.01 1 58 8 8 VAL HB H 2.350 0.01 1 59 8 8 VAL HG1 H 0.948 0.01 2 60 8 8 VAL HG2 H 0.948 0.01 2 61 8 8 VAL C C 175.23 0.12 1 62 8 8 VAL CA C 61.60 0.3 1 63 8 8 VAL CB C 32.03 0.3 1 64 8 8 VAL CG1 C 21.25 0.3 2 65 8 8 VAL CG2 C 21.25 0.3 2 66 8 8 VAL N N 129.58 0.25 1 67 9 9 VAL H H 9.011 0.01 1 68 9 9 VAL HA H 4.627 0.01 1 69 9 9 VAL HB H 2.091 0.01 1 70 9 9 VAL C C 173.25 0.12 1 71 9 9 VAL CA C 58.66 0.3 1 72 9 9 VAL CB C 35.02 0.3 1 73 9 9 VAL N N 120.44 0.25 1 74 10 10 GLY C C 172.69 0.12 1 75 10 10 GLY CA C 43.39 0.3 1 76 11 11 ALA H H 8.944 0.01 1 77 11 11 ALA HA H 3.497 0.01 1 78 11 11 ALA HB H 1.656 0.01 1 79 11 11 ALA C C 177.43 0.12 1 80 11 11 ALA CA C 52.02 0.3 1 81 11 11 ALA CB C 19.42 0.3 1 82 11 11 ALA N N 121.69 0.25 1 83 13 13 GLY C C 173.99 0.12 1 84 13 13 GLY CA C 45.46 0.3 1 85 14 14 VAL H H 7.383 0.01 1 86 14 14 VAL HA H 3.994 0.01 1 87 14 14 VAL HB H 1.864 0.01 1 88 14 14 VAL C C 174.60 0.12 1 89 14 14 VAL CA C 62.51 0.3 1 90 14 14 VAL CB C 31.62 0.3 1 91 14 14 VAL N N 112.95 0.25 1 92 15 15 GLY H H 8.213 0.01 1 93 15 15 GLY HA2 H 4.259 0.01 2 94 15 15 GLY HA3 H 4.259 0.01 2 95 15 15 GLY CA C 45.47 0.3 1 96 15 15 GLY N N 108.30 0.25 1 97 16 16 LYS C C 179.07 0.12 1 98 16 16 LYS CA C 60.73 0.3 1 99 16 16 LYS CB C 29.46 0.3 1 100 16 16 LYS CG C 22.42 0.3 1 101 16 16 LYS CD C 28.97 0.3 1 102 17 17 SER H H 9.358 0.01 1 103 17 17 SER CA C 60.86 0.3 1 104 17 17 SER N N 120.58 0.25 1 105 18 18 ALA H H 9.383 0.01 1 106 18 18 ALA C C 182.31 0.12 1 107 18 18 ALA CA C 53.92 0.3 1 108 18 18 ALA CB C 17.99 0.3 1 109 18 18 ALA N N 126.76 0.25 1 110 19 19 LEU H H 8.745 0.01 1 111 19 19 LEU HA H 3.885 0.01 1 112 19 19 LEU HB2 H 2.290 0.01 2 113 19 19 LEU HB3 H 2.290 0.01 2 114 19 19 LEU C C 177.59 0.12 1 115 19 19 LEU CA C 58.35 0.3 1 116 19 19 LEU CB C 42.72 0.3 1 117 19 19 LEU CG C 25.74 0.3 1 118 19 19 LEU CD1 C 23.75 0.3 2 119 19 19 LEU CD2 C 23.75 0.3 2 120 19 19 LEU N N 120.59 0.25 1 121 20 20 THR H H 7.557 0.01 1 122 20 20 THR HA H 3.424 0.01 1 123 20 20 THR HB H 2.185 0.01 1 124 20 20 THR HG2 H 0.584 0.01 1 125 20 20 THR CA C 67.59 0.3 1 126 20 20 THR CB C 66.60 0.3 1 127 20 20 THR N N 117.66 0.25 1 128 22 22 GLN HB2 H 1.795 0.01 2 129 22 22 GLN HB3 H 1.795 0.01 2 130 22 22 GLN C C 177.08 0.12 1 131 22 22 GLN CA C 58.86 0.3 1 132 22 22 GLN CB C 28.70 0.3 1 133 22 22 GLN CG C 32.42 0.3 1 134 23 23 LEU H H 7.567 0.01 1 135 23 23 LEU C C 178.33 0.12 1 136 23 23 LEU CA C 57.77 0.3 1 137 23 23 LEU CB C 40.52 0.3 1 138 23 23 LEU CG C 25.11 0.3 1 139 23 23 LEU CD1 C 25.11 0.3 2 140 23 23 LEU CD2 C 25.11 0.3 2 141 23 23 LEU N N 121.10 0.25 1 142 24 24 ILE H H 8.049 0.01 1 143 24 24 ILE HA H 3.709 0.01 1 144 24 24 ILE HB H 1.766 0.01 1 145 24 24 ILE HG12 H 0.992 0.01 2 146 24 24 ILE HG13 H 0.253 0.01 2 147 24 24 ILE C C 177.60 0.12 1 148 24 24 ILE CA C 61.58 0.3 1 149 24 24 ILE CB C 37.27 0.3 1 150 24 24 ILE CG1 C 25.06 0.3 1 151 24 24 ILE CG2 C 16.79 0.3 1 152 24 24 ILE N N 114.24 0.01 1 153 25 25 GLN H H 8.824 0.01 1 154 25 25 GLN HA H 4.582 0.01 1 155 25 25 GLN HB2 H 1.885 0.01 2 156 25 25 GLN HB3 H 1.885 0.01 2 157 25 25 GLN C C 176.40 0.12 1 158 25 25 GLN CA C 54.74 0.3 1 159 25 25 GLN CB C 30.20 0.3 1 160 25 25 GLN CG C 32.99 0.3 1 161 25 25 GLN N N 116.40 0.25 1 162 26 26 ASN H H 7.955 0.01 1 163 26 26 ASN HA H 4.841 0.01 1 164 26 26 ASN HB2 H 2.821 0.01 2 165 26 26 ASN HB3 H 3.111 0.01 2 166 26 26 ASN C C 174.21 0.12 1 167 26 26 ASN CA C 54.18 0.3 1 168 26 26 ASN CB C 37.26 0.3 1 169 26 26 ASN N N 117.30 0.25 1 170 27 27 HIS H H 6.658 0.01 1 171 27 27 HIS C C 172.33 0.12 1 172 27 27 HIS CA C 53.97 0.3 1 173 27 27 HIS CB C 31.78 0.3 1 174 27 27 HIS N N 112.32 0.25 1 175 28 28 PHE H H 8.568 0.01 1 176 28 28 PHE C C 174.42 0.12 1 177 28 28 PHE CA C 55.00 0.3 1 178 28 28 PHE CB C 40.00 0.3 1 179 28 28 PHE N N 123.24 0.25 1 180 42 42 LYS C C 173.69 0.12 1 181 42 42 LYS CA C 55.15 0.3 1 182 42 42 LYS CB C 37.57 0.3 1 183 42 42 LYS CG C 24.16 0.3 1 184 42 42 LYS CD C 29.36 0.3 1 185 43 43 GLN H H 8.812 0.01 1 186 43 43 GLN HA H 5.317 0.01 1 187 43 43 GLN HB2 H 1.965 0.01 2 188 43 43 GLN HB3 H 1.965 0.01 2 189 43 43 GLN HG2 H 2.204 0.01 2 190 43 43 GLN HG3 H 2.204 0.01 2 191 43 43 GLN C C 175.24 0.12 1 192 43 43 GLN CA C 55.15 0.3 1 193 43 43 GLN CB C 29.45 0.3 1 194 43 43 GLN CG C 33.82 0.3 1 195 43 43 GLN N N 129.36 0.25 1 196 44 44 VAL H H 8.982 0.01 1 197 44 44 VAL HA H 3.520 0.01 1 198 44 44 VAL HG1 H 0.435 0.01 2 199 44 44 VAL HG2 H 0.833 0.01 2 200 44 44 VAL C C 173.19 0.12 1 201 44 44 VAL CA C 59.34 0.3 1 202 44 44 VAL CB C 35.74 0.3 1 203 44 44 VAL CG1 C 20.75 0.3 2 204 44 44 VAL CG2 C 18.91 0.3 2 205 44 44 VAL N N 122.01 0.25 1 206 45 45 VAL H H 8.046 0.01 1 207 45 45 VAL HA H 4.659 0.01 1 208 45 45 VAL HB H 1.868 0.01 1 209 45 45 VAL HG1 H 0.890 0.01 2 210 45 45 VAL HG2 H 0.890 0.01 2 211 45 45 VAL C C 175.67 0.12 1 212 45 45 VAL CA C 61.22 0.3 1 213 45 45 VAL CB C 31.79 0.3 1 214 45 45 VAL CG2 C 19.90 0.3 1 215 45 45 VAL N N 122.42 0.25 1 216 46 46 ILE H H 8.263 0.01 1 217 46 46 ILE HA H 3.968 0.01 1 218 46 46 ILE HB H 1.392 0.01 1 219 46 46 ILE HG12 H 0.538 0.01 2 220 46 46 ILE HG13 H 0.538 0.01 2 221 46 46 ILE C C 176.52 0.12 1 222 46 46 ILE CA C 59.89 0.3 1 223 46 46 ILE CB C 39.58 0.3 1 224 46 46 ILE CG1 C 25.04 0.3 1 225 46 46 ILE CG2 C 15.36 0.3 1 226 46 46 ILE CD1 C 15.36 0.3 1 227 46 46 ILE N N 126.41 0.25 1 228 47 47 ASP H H 9.442 0.01 1 229 47 47 ASP C C 176.23 0.12 1 230 47 47 ASP CA C 54.89 0.3 1 231 47 47 ASP CB C 39.51 0.3 1 232 47 47 ASP N N 130.52 0.25 1 233 48 48 GLY H H 8.212 0.01 1 234 48 48 GLY HA2 H 4.13 0.01 2 235 48 48 GLY HA3 H 3.453 0.01 2 236 48 48 GLY C C 173.14 0.12 1 237 48 48 GLY CA C 44.85 0.3 1 238 48 48 GLY N N 103.76 0.25 1 239 49 49 GLU H H 7.639 0.01 1 240 49 49 GLU HA H 4.625 0.01 1 241 49 49 GLU HB2 H 2.094 0.01 2 242 49 49 GLU HB3 H 2.094 0.01 2 243 49 49 GLU HG2 H 1.825 0.01 2 244 49 49 GLU HG3 H 1.825 0.01 2 245 49 49 GLU C C 175.60 0.12 1 246 49 49 GLU CA C 54.28 0.3 1 247 49 49 GLU CB C 31.44 0.3 1 248 49 49 GLU CG C 35.45 0.3 1 249 49 49 GLU N N 123.11 0.25 1 250 50 50 THR H H 8.894 0.01 1 251 50 50 THR HA H 4.604 0.01 1 252 50 50 THR HB H 4.121 0.01 1 253 50 50 THR HG2 H 1.191 0.01 1 254 50 50 THR C C 173.55 0.12 1 255 50 50 THR CA C 63.38 0.3 1 256 50 50 THR CB C 68.34 0.3 1 257 50 50 THR CG2 C 21.26 0.3 1 258 50 50 THR N N 125.90 0.25 1 259 51 51 CYS H H 9.322 0.01 1 260 51 51 CYS HA H 5.149 0.01 1 261 51 51 CYS HB2 H 2.873 0.01 2 262 51 51 CYS HB3 H 2.873 0.01 2 263 51 51 CYS C C 171.35 0.12 1 264 51 51 CYS CA C 56.20 0.3 1 265 51 51 CYS CB C 31.37 0.3 1 266 51 51 CYS N N 125.35 0.25 1 267 52 52 LEU H H 8.750 0.01 1 268 52 52 LEU HA H 4.905 0.01 1 269 52 52 LEU HB2 H 1.555 0.01 2 270 52 52 LEU HB3 H 1.555 0.01 2 271 52 52 LEU C C 174.97 0.12 1 272 52 52 LEU CA C 52.99 0.3 1 273 52 52 LEU CB C 43.52 0.3 1 274 52 52 LEU CG C 26.26 0.3 1 275 52 52 LEU CD1 C 23.39 0.3 2 276 52 52 LEU CD2 C 23.39 0.3 2 277 52 52 LEU N N 122.96 0.25 1 278 53 53 LEU H H 9.067 0.01 1 279 53 53 LEU HA H 4.849 0.01 1 280 53 53 LEU HB2 H 1.416 0.01 2 281 53 53 LEU HB3 H 1.416 0.01 2 282 53 53 LEU HG H 1.176 0.01 1 283 53 53 LEU C C 174.55 0.12 1 284 53 53 LEU CA C 53.18 0.3 1 285 53 53 LEU CB C 43.53 0.3 1 286 53 53 LEU N N 123.90 0.25 1 287 54 54 ASP H H 9.087 0.01 1 288 54 54 ASP CA C 53.07 0.3 1 289 54 54 ASP CB C 41.43 0.3 1 290 54 54 ASP N N 123.80 0.25 1 291 55 55 ILE H H 9.111 0.01 1 292 55 55 ILE C C 174.42 0.12 1 293 55 55 ILE CA C 59.92 0.3 1 294 55 55 ILE CB C 40.59 0.3 1 295 55 55 ILE N N 124.21 0.25 1 296 56 56 LEU H H 8.834 0.01 1 297 56 56 LEU HA H 4.842 0.01 1 298 56 56 LEU HB2 H 1.451 0.01 2 299 56 56 LEU HB3 H 1.451 0.01 2 300 56 56 LEU C C 171.91 0.12 1 301 56 56 LEU CA C 53.49 0.3 1 302 56 56 LEU CB C 43.16 0.3 1 303 56 56 LEU N N 130.50 0.25 1 304 73 73 ARG CA C 59.06 0.3 1 305 73 73 ARG CB C 29.90 0.3 1 306 73 73 ARG CG C 27.43 0.3 1 307 73 73 ARG CD C 42.92 0.3 1 308 74 74 THR H H 7.579 0.01 1 309 74 74 THR HA H 4.578 0.01 1 310 74 74 THR HB H 4.218 0.01 1 311 74 74 THR HG2 H 1.296 0.01 1 312 74 74 THR C C 175.91 0.12 1 313 74 74 THR CA C 62.65 0.3 1 314 74 74 THR CB C 69.77 0.3 1 315 74 74 THR CG2 C 21.19 0.3 1 316 74 74 THR N N 109.04 0.25 1 317 75 75 GLY H H 7.777 0.01 1 318 75 75 GLY HA2 H 3.572 0.01 2 319 75 75 GLY HA3 H 3.233 0.01 2 320 75 75 GLY C C 172.36 0.12 1 321 75 75 GLY CA C 46.06 0.3 1 322 75 75 GLY N N 108.35 0.25 1 323 76 76 GLU C C 176.60 0.12 1 324 76 76 GLU CA C 56.18 0.3 1 325 76 76 GLU CB C 31.75 0.3 1 326 76 76 GLU CG C 37.22 0.3 1 327 77 77 GLY H H 7.140 0.01 1 328 77 77 GLY HA2 H 4.93 0.01 2 329 77 77 GLY HA3 H 3.135 0.01 2 330 77 77 GLY C C 170.80 0.12 1 331 77 77 GLY CA C 44.86 0.3 1 332 77 77 GLY N N 133.52 0.25 1 333 78 78 PHE H H 8.135 0.01 1 334 78 78 PHE HA H 5.455 0.01 1 335 78 78 PHE HB2 H 2.654 0.01 2 336 78 78 PHE HB3 H 2.654 0.01 2 337 78 78 PHE C C 175.04 0.12 1 338 78 78 PHE CA C 56.65 0.3 1 339 78 78 PHE CB C 42.62 0.3 1 340 78 78 PHE N N 121.58 0.25 1 341 79 79 LEU H H 9.26 0.01 1 342 79 79 LEU HA H 4.658 0.01 1 343 79 79 LEU HB2 H 1.723 0.01 2 344 79 79 LEU HB3 H 1.723 0.01 2 345 79 79 LEU HG H 1.124 0.01 1 346 79 79 LEU C C 175.52 0.12 1 347 79 79 LEU CA C 53.38 0.3 1 348 79 79 LEU CB C 42.41 0.3 1 349 79 79 LEU N N 127.40 0.25 1 350 80 80 CYS H H 8.709 0.01 1 351 80 80 CYS HA H 4.745 0.01 1 352 80 80 CYS HB2 H 3.001 0.01 2 353 80 80 CYS HB3 H 2.705 0.01 2 354 80 80 CYS C C 172.80 0.12 1 355 80 80 CYS CA C 57.32 0.3 1 356 80 80 CYS CB C 27.44 0.3 1 357 80 80 CYS N N 125.06 0.25 1 358 81 81 VAL H H 8.982 0.01 1 359 81 81 VAL HA H 4.962 0.01 1 360 81 81 VAL HB H 1.796 0.01 1 361 81 81 VAL HG1 H 0.667 0.01 2 362 81 81 VAL HG2 H 0.667 0.01 2 363 81 81 VAL C C 175.21 0.12 1 364 81 81 VAL CA C 60.94 0.3 1 365 81 81 VAL CB C 32.97 0.3 1 366 81 81 VAL CG1 C 21.26 0.3 2 367 81 81 VAL CG2 C 21.26 0.3 2 368 81 81 VAL N N 126.59 0.25 1 369 82 82 PHE H H 9.239 0.01 1 370 82 82 PHE HA H 5.016 0.01 1 371 82 82 PHE HB2 H 3.257 0.01 2 372 82 82 PHE HB3 H 3.257 0.01 2 373 82 82 PHE C C 171.24 0.12 1 374 82 82 PHE CA C 54.94 0.3 1 375 82 82 PHE CB C 40.47 0.3 1 376 82 82 PHE N N 123.92 0.25 1 377 83 83 ALA H H 8.692 0.01 1 378 83 83 ALA HA H 5.091 0.01 1 379 83 83 ALA HB H 1.499 0.01 1 380 83 83 ALA C C 179.22 0.12 1 381 83 83 ALA CA C 49.38 0.3 1 382 83 83 ALA CB C 21.41 0.3 1 383 83 83 ALA N N 121.73 0.25 1 384 84 84 ILE H H 8.447 0.01 1 385 84 84 ILE HA H 4.036 0.01 1 386 84 84 ILE HB H 1.775 0.01 1 387 84 84 ILE C C 174.06 0.12 1 388 84 84 ILE CA C 62.83 0.3 1 389 84 84 ILE CB C 38.06 0.3 1 390 84 84 ILE CG1 C 26.43 0.3 1 391 84 84 ILE CG2 C 19.51 0.3 1 392 84 84 ILE CD1 C 14.32 0.3 1 393 84 84 ILE N N 113.99 0.25 1 394 85 85 ASN H H 7.826 0.01 1 395 85 85 ASN HA H 5.037 0.01 1 396 85 85 ASN C C 174.67 0.12 1 397 85 85 ASN CA C 51.78 0.3 1 398 85 85 ASN CB C 38.07 0.3 1 399 85 85 ASN N N 117.20 0.25 1 400 86 86 ASN H H 7.803 0.01 1 401 86 86 ASN HA H 5.094 0.01 1 402 86 86 ASN HB2 H 3.211 0.01 2 403 86 86 ASN HB3 H 2.490 0.01 2 404 86 86 ASN C C 175.15 0.12 1 405 86 86 ASN CA C 51.49 0.3 1 406 86 86 ASN CB C 39.18 0.3 1 407 86 86 ASN N N 119.52 0.25 1 408 87 87 THR H H 9.179 0.01 1 409 87 87 THR HA H 5.088 0.01 1 410 87 87 THR HB H 4.716 0.01 1 411 87 87 THR C C 176.25 0.12 1 412 87 87 THR CA C 66.38 0.3 1 413 87 87 THR CB C 68.55 0.3 1 414 87 87 THR CG2 C 21.93 0.3 1 415 87 87 THR N N 124.65 0.25 1 416 88 88 LYS H H 8.381 0.01 1 417 88 88 LYS HA H 4.191 0.01 1 418 88 88 LYS HB2 H 2.077 0.01 2 419 88 88 LYS HG2 H 1.634 0.01 2 420 88 88 LYS C C 178.11 0.12 1 421 88 88 LYS CA C 59.09 0.3 1 422 88 88 LYS CB C 30.96 0.3 1 423 88 88 LYS CG C 23.79 0.3 1 424 88 88 LYS CD C 27.62 0.3 1 425 88 88 LYS CE C 41.62 0.3 1 426 88 88 LYS N N 124.61 0.25 1 427 89 89 SER H H 7.923 0.01 1 428 89 89 SER HA H 4.244 0.01 1 429 89 89 SER HB2 H 3.521 0.01 2 430 89 89 SER C C 175.95 0.12 1 431 89 89 SER CA C 61.26 0.3 1 432 89 89 SER CB C 63.77 0.3 1 433 89 89 SER N N 114.79 0.25 1 434 90 90 PHE H H 7.374 0.01 1 435 90 90 PHE HA H 4.053 0.01 1 436 90 90 PHE HB2 H 3.293 0.01 2 437 90 90 PHE HB3 H 3.293 0.01 2 438 90 90 PHE C C 177.36 0.12 1 439 90 90 PHE CA C 59.49 0.3 1 440 90 90 PHE CB C 39.85 0.3 1 441 90 90 PHE N N 125.27 0.25 1 442 91 91 GLU H H 8.317 0.01 1 443 91 91 GLU HA H 3.798 0.01 1 444 91 91 GLU HB2 H 1.885 0.01 2 445 91 91 GLU HB3 H 1.885 0.01 2 446 91 91 GLU C C 176.14 0.12 1 447 91 91 GLU CA C 58.62 0.3 1 448 91 91 GLU CB C 28.88 0.3 1 449 91 91 GLU CG C 35.70 0.3 1 450 91 91 GLU N N 122.09 0.25 1 451 92 92 ASP H H 8.483 0.01 1 452 92 92 ASP HA H 4.514 0.01 1 453 92 92 ASP HB2 H 2.956 0.01 2 454 92 92 ASP HB3 H 2.956 0.01 2 455 92 92 ASP C C 178.17 0.12 1 456 92 92 ASP CA C 55.80 0.3 1 457 92 92 ASP CB C 41.30 0.3 1 458 92 92 ASP N N 117.40 0.25 1 459 93 93 ILE H H 7.531 0.01 1 460 93 93 ILE HA H 3.976 0.01 1 461 93 93 ILE HB H 1.822 0.01 1 462 93 93 ILE HG12 H 1.421 0.01 2 463 93 93 ILE HG13 H 1.421 0.01 2 464 93 93 ILE HD1 H 0.954 0.01 1 465 93 93 ILE CA C 62.01 0.3 1 466 93 93 ILE CB C 34.45 0.3 1 467 93 93 ILE N N 121.11 0.25 1 468 94 94 HIS C C 176.88 0.12 1 469 94 94 HIS CA C 58.96 0.3 1 470 94 94 HIS CB C 29.06 0.3 1 471 95 95 HIS H H 7.217 0.01 1 472 95 95 HIS HA H 4.283 0.01 1 473 95 95 HIS HB2 H 3.037 0.01 2 474 95 95 HIS HB3 H 3.037 0.01 2 475 95 95 HIS C C 177.47 0.12 1 476 95 95 HIS CA C 57.64 0.3 1 477 95 95 HIS CB C 28.36 0.3 1 478 95 95 HIS N N 117.21 0.25 1 479 96 96 TYR H H 7.585 0.01 1 480 96 96 TYR HA H 4.001 0.01 1 481 96 96 TYR HB2 H 2.943 0.01 2 482 96 96 TYR HB3 H 2.943 0.01 2 483 96 96 TYR C C 174.65 0.12 1 484 96 96 TYR CA C 62.65 0.3 1 485 96 96 TYR CB C 37.71 0.3 1 486 96 96 TYR N N 119.23 0.25 1 487 97 97 ARG H H 8.265 0.01 1 488 97 97 ARG C C 177.27 0.12 1 489 97 97 ARG CA C 59.50 0.3 1 490 97 97 ARG CB C 28.64 0.3 1 491 97 97 ARG N N 118.40 0.25 1 492 98 98 GLU H H 7.681 0.01 1 493 98 98 GLU CA C 58.51 0.3 1 494 98 98 GLU CB C 28.75 0.3 1 495 98 98 GLU N N 117.09 0.25 1 496 99 99 GLN H H 7.745 0.01 1 497 99 99 GLN HA H 3.905 0.01 1 498 99 99 GLN HB2 H 2.045 0.01 2 499 99 99 GLN HB3 H 2.045 0.01 2 500 99 99 GLN CA C 58.35 0.3 1 501 99 99 GLN CB C 27.81 0.3 1 502 99 99 GLN N N 120.13 0.25 1 503 100 100 ILE H H 7.934 0.01 1 504 100 100 ILE HA H 3.252 0.01 1 505 100 100 ILE HB H 2.397 0.01 1 506 100 100 ILE CA C 65.23 0.3 1 507 100 100 ILE CB C 37.68 0.3 1 508 100 100 ILE CG1 C 28.78 0.3 1 509 100 100 ILE CG2 C 17.40 0.3 1 510 100 100 ILE CD1 C 14.76 0.3 1 511 100 100 ILE N N 120.33 0.25 1 512 101 101 LYS H H 7.691 0.01 1 513 101 101 LYS HA H 4.048 0.01 1 514 101 101 LYS CA C 59.25 0.3 1 515 101 101 LYS CB C 31.78 0.3 1 516 101 101 LYS CG C 23.82 0.3 1 517 101 101 LYS CD C 28.87 0.3 1 518 101 101 LYS CE C 40.73 0.3 1 519 101 101 LYS N N 117.45 0.25 1 520 102 102 ARG H H 7.620 0.01 1 521 102 102 ARG HA H 4.089 0.01 1 522 102 102 ARG HB2 H 1.931 0.01 2 523 102 102 ARG HB3 H 1.931 0.01 2 524 102 102 ARG HG2 H 1.623 0.01 2 525 102 102 ARG HG3 H 1.623 0.01 2 526 102 102 ARG HD2 H 2.913 0.01 2 527 102 102 ARG HD3 H 2.913 0.01 2 528 102 102 ARG CA C 58.62 0.3 1 529 102 102 ARG CB C 29.55 0.3 1 530 102 102 ARG CG C 26.07 0.3 1 531 102 102 ARG CD C 42.47 0.3 1 532 102 102 ARG N N 118.43 0.25 1 533 103 103 VAL H H 8.182 0.01 1 534 103 103 VAL HA H 3.774 0.01 1 535 103 103 VAL HB H 2.006 0.01 1 536 103 103 VAL HG1 H 0.932 0.01 2 537 103 103 VAL HG2 H 0.932 0.01 2 538 103 103 VAL C C 175.85 0.12 1 539 103 103 VAL CA C 64.97 0.3 1 540 103 103 VAL CB C 31.40 0.3 1 541 103 103 VAL CG1 C 21.16 0.3 2 542 103 103 VAL N N 119.00 0.25 1 543 104 104 LYS H H 8.029 0.01 1 544 104 104 LYS HA H 4.234 0.01 1 545 104 104 LYS HB2 H 1.803 0.01 2 546 104 104 LYS HB3 H 1.803 0.01 2 547 104 104 LYS C C 176.03 0.12 1 548 104 104 LYS CA C 54.92 0.3 1 549 104 104 LYS CB C 31.05 0.3 1 550 104 104 LYS CG C 23.04 0.3 1 551 104 104 LYS CD C 27.15 0.3 1 552 104 104 LYS CE C 41.17 0.3 1 553 104 104 LYS N N 116.49 0.25 1 554 105 105 ASP H H 7.861 0.01 1 555 105 105 ASP HA H 4.329 0.01 1 556 105 105 ASP HB2 H 2.355 0.01 2 557 105 105 ASP HB3 H 3.141 0.01 2 558 105 105 ASP C C 174.62 0.12 1 559 105 105 ASP CA C 54.28 0.3 1 560 105 105 ASP CB C 39.69 0.3 1 561 105 105 ASP N N 121.17 0.25 1 562 106 106 SER H H 7.502 0.01 1 563 106 106 SER HA H 4.561 0.01 1 564 106 106 SER HB2 H 3.264 0.01 2 565 106 106 SER HB3 H 3.790 0.01 2 566 106 106 SER C C 173.41 0.12 1 567 106 106 SER CA C 56.69 0.3 1 568 106 106 SER CB C 64.96 0.3 1 569 106 106 SER N N 109.61 0.25 1 570 107 107 GLU H H 8.365 0.01 1 571 107 107 GLU HA H 4.279 0.01 1 572 107 107 GLU HB2 H 1.917 0.01 2 573 107 107 GLU HB3 H 1.917 0.01 2 574 107 107 GLU HG2 H 2.202 0.01 2 575 107 107 GLU HG3 H 2.202 0.01 2 576 107 107 GLU C C 176.13 0.12 1 577 107 107 GLU CA C 56.02 0.3 1 578 107 107 GLU CB C 30.12 0.3 1 579 107 107 GLU CG C 35.52 0.3 1 580 107 107 GLU N N 121.44 0.25 1 581 108 108 ASP H H 8.356 0.01 1 582 108 108 ASP HA H 4.863 0.01 1 583 108 108 ASP HB2 H 2.765 0.01 2 584 108 108 ASP HB3 H 2.566 0.01 2 585 108 108 ASP C C 174.31 0.12 1 586 108 108 ASP CA C 52.69 0.3 1 587 108 108 ASP CB C 41.12 0.3 1 588 108 108 ASP N N 121.44 0.25 1 589 109 109 VAL H H 7.553 0.01 1 590 109 109 VAL HA H 4.274 0.01 1 591 109 109 VAL HB H 1.728 0.01 1 592 109 109 VAL HG1 H 0.977 0.01 2 593 109 109 VAL HG2 H 0.759 0.01 2 594 109 109 VAL C C 174.06 0.12 1 595 109 109 VAL CA C 58.53 0.3 1 596 109 109 VAL CB C 34.47 0.3 1 597 109 109 VAL N N 122.58 0.25 1 598 110 110 PRO C C 176.03 0.12 1 599 110 110 PRO CA C 63.25 0.3 1 600 110 110 PRO CB C 31.81 0.3 1 601 110 110 PRO CG C 27.69 0.3 1 602 110 110 PRO CD C 50.39 0.3 1 603 111 111 MET H H 8.254 0.01 1 604 111 111 MET HA H 5.725 0.01 1 605 111 111 MET HB2 H 2.139 0.01 2 606 111 111 MET HB3 H 2.139 0.01 2 607 111 111 MET C C 173.67 0.12 1 608 111 111 MET CA C 54.72 0.3 1 609 111 111 MET CB C 37.64 0.3 1 610 111 111 MET CG C 31.86 0.3 1 611 111 111 MET N N 123.46 0.25 1 612 112 112 VAL H H 8.044 0.01 1 613 112 112 VAL HA H 5.179 0.01 1 614 112 112 VAL HB H 1.489 0.01 1 615 112 112 VAL C C 173.32 0.12 1 616 112 112 VAL CA C 60.55 0.3 1 617 112 112 VAL CB C 36.81 0.3 1 618 112 112 VAL CG1 C 21.74 0.3 2 619 112 112 VAL CG2 C 20.22 0.3 2 620 112 112 VAL N N 118.49 0.25 1 621 113 113 LEU H H 8.898 0.01 1 622 113 113 LEU C C 173.38 0.12 1 623 113 113 LEU CA C 53.42 0.3 1 624 113 113 LEU CB C 43.48 0.3 1 625 113 113 LEU CG C 26.60 0.3 1 626 113 113 LEU CD1 C 24.70 0.3 2 627 113 113 LEU CD2 C 24.70 0.3 2 628 113 113 LEU N N 129.14 0.25 1 629 114 114 VAL H H 9.129 0.01 1 630 114 114 VAL HA H 5.069 0.01 1 631 114 114 VAL HB H 1.707 0.01 1 632 114 114 VAL HG1 H 0.686 0.01 2 633 114 114 VAL HG2 H 0.686 0.01 2 634 114 114 VAL C C 173.85 0.12 1 635 114 114 VAL CA C 59.72 0.3 1 636 114 114 VAL CB C 34.53 0.3 1 637 114 114 VAL CG1 C 22.27 0.3 2 638 114 114 VAL CG2 C 22.27 0.3 2 639 114 114 VAL N N 128.41 0.25 1 640 115 115 GLY H H 8.133 0.01 1 641 115 115 GLY HA2 H 2.414 0.01 2 642 115 115 GLY HA3 H 2.911 0.01 2 643 115 115 GLY C C 170.99 0.12 1 644 115 115 GLY CA C 45.22 0.3 1 645 115 115 GLY N N 113.68 0.25 1 646 116 116 ASN H H 8.726 0.01 1 647 116 116 ASN HA H 5.616 0.01 1 648 116 116 ASN HB2 H 2.556 0.01 2 649 116 116 ASN HB3 H 2.556 0.01 2 650 116 116 ASN C C 174.58 0.12 1 651 116 116 ASN CA C 51.28 0.3 1 652 116 116 ASN CB C 41.21 0.3 1 653 116 116 ASN N N 121.78 0.25 1 654 117 117 LYS H H 7.238 0.01 1 655 117 117 LYS C C 177.40 0.12 1 656 117 117 LYS CA C 57.03 0.3 1 657 117 117 LYS CB C 29.29 0.3 1 658 117 117 LYS CG C 24.86 0.3 1 659 117 117 LYS N N 112.41 0.25 1 660 118 118 CYS H H 8.565 0.01 1 661 118 118 CYS HA H 4.273 0.01 1 662 118 118 CYS HB2 H 3.087 0.01 2 663 118 118 CYS HB3 H 3.087 0.01 2 664 118 118 CYS C C 173.31 0.12 1 665 118 118 CYS CA C 60.85 0.3 1 666 118 118 CYS CB C 26.46 0.3 1 667 118 118 CYS N N 114.27 0.25 1 668 119 119 ASP H H 8.480 0.01 1 669 119 119 ASP HA H 4.501 0.01 1 670 119 119 ASP HB2 H 2.965 0.01 2 671 119 119 ASP HB3 H 2.965 0.01 2 672 119 119 ASP C C 175.60 0.12 1 673 119 119 ASP CA C 53.66 0.3 1 674 119 119 ASP CB C 41.39 0.3 1 675 119 119 ASP N N 117.05 0.25 1 676 120 120 LEU H H 7.730 0.01 1 677 120 120 LEU HA H 4.505 0.01 1 678 120 120 LEU HB2 H 1.964 0.01 2 679 120 120 LEU HB3 H 1.964 0.01 2 680 120 120 LEU HG H 1.431 0.01 1 681 120 120 LEU HD1 H 0.130 0.01 2 682 120 120 LEU HD2 H 0.130 0.01 2 683 120 120 LEU C C 176.24 0.12 1 684 120 120 LEU CA C 52.67 0.3 1 685 120 120 LEU CB C 41.25 0.3 1 686 120 120 LEU N N 121.96 0.25 1 687 121 121 PRO C C 177.13 0.12 1 688 121 121 PRO CA C 63.07 0.3 1 689 121 121 PRO CB C 31.37 0.3 1 690 121 121 PRO CG C 26.02 0.3 1 691 121 121 PRO CD C 49.52 0.3 1 692 122 122 SER H H 7.226 0.01 1 693 122 122 SER HA H 4.54 0.01 1 694 122 122 SER HB2 H 3.937 0.01 2 695 122 122 SER HB3 H 3.937 0.01 2 696 122 122 SER C C 172.79 0.12 1 697 122 122 SER CA C 56.02 0.3 1 698 122 122 SER CB C 62.45 0.3 1 699 122 122 SER N N 113.53 0.25 1 700 123 123 ARG H H 7.774 0.01 1 701 123 123 ARG HA H 4.117 0.01 1 702 123 123 ARG HB2 H 1.693 0.01 2 703 123 123 ARG HB3 H 1.693 0.01 2 704 123 123 ARG C C 176.17 0.12 1 705 123 123 ARG CA C 55.56 0.3 1 706 123 123 ARG CB C 31.92 0.3 1 707 123 123 ARG CG C 25.82 0.3 1 708 123 123 ARG CD C 43.40 0.3 1 709 123 123 ARG N N 120.76 0.25 1 710 124 124 THR H H 9.001 0.01 1 711 124 124 THR HA H 4.536 0.01 1 712 124 124 THR CA C 61.41 0.3 1 713 124 124 THR CB C 69.28 0.3 1 714 124 124 THR CG2 C 21.66 0.3 1 715 124 124 THR N N 115.02 0.25 1 716 125 125 VAL H H 7.506 0.01 1 717 125 125 VAL HA H 3.992 0.01 1 718 125 125 VAL HB H 1.828 0.01 1 719 125 125 VAL HG1 H 0.705 0.01 2 720 125 125 VAL HG2 H -0.109 0.01 2 721 125 125 VAL C C 175.14 0.12 1 722 125 125 VAL CA C 60.99 0.3 1 723 125 125 VAL CB C 32.73 0.3 1 724 125 125 VAL CG1 C 20.23 0.3 2 725 125 125 VAL CG2 C 21.74 0.3 2 726 125 125 VAL N N 124.59 0.25 1 727 126 126 ASP H H 8.509 0.01 1 728 126 126 ASP HA H 4.539 0.01 1 729 126 126 ASP HB2 H 2.695 0.01 2 730 126 126 ASP HB3 H 2.695 0.01 2 731 126 126 ASP C C 176.61 0.12 1 732 126 126 ASP CA C 53.79 0.3 1 733 126 126 ASP CB C 42.19 0.3 1 734 126 126 ASP N N 128.64 0.25 1 735 127 127 THR H H 8.654 0.01 1 736 127 127 THR HA H 5.071 0.01 1 737 127 127 THR C C 175.72 0.12 1 738 127 127 THR CA C 66.75 0.3 1 739 127 127 THR CB C 69.15 0.3 1 740 127 127 THR CG2 C 21.42 0.3 1 741 127 127 THR N N 121.82 0.25 1 742 128 128 LYS H H 8.317 0.01 1 743 128 128 LYS HA H 4.021 0.01 1 744 128 128 LYS HB2 H 1.813 0.01 2 745 128 128 LYS HB3 H 1.813 0.01 2 746 128 128 LYS C C 178.44 0.12 1 747 128 128 LYS CA C 59.01 0.3 1 748 128 128 LYS CB C 31.42 0.3 1 749 128 128 LYS CG C 23.86 0.3 1 750 128 128 LYS CD C 27.77 0.3 1 751 128 128 LYS N N 120.85 0.25 1 752 129 129 GLN H H 7.291 0.01 1 753 129 129 GLN HB2 H 2.036 0.01 2 754 129 129 GLN HB3 H 2.036 0.01 2 755 129 129 GLN C C 179.38 0.12 1 756 129 129 GLN CA C 58.12 0.3 1 757 129 129 GLN CB C 28.52 0.3 1 758 129 129 GLN CG C 33.83 0.3 1 759 129 129 GLN N N 117.79 0.25 1 760 130 130 ALA H H 7.005 0.01 1 761 130 130 ALA HA H 3.887 0.01 1 762 130 130 ALA HB H 0.712 0.01 1 763 130 130 ALA C C 178.05 0.12 1 764 130 130 ALA CA C 54.39 0.3 1 765 130 130 ALA CB C 18.47 0.3 1 766 130 130 ALA N N 122.78 0.25 1 767 131 131 GLN H H 8.347 0.01 1 768 131 131 GLN HA H 3.727 0.01 1 769 131 131 GLN HB2 H 2.231 0.01 2 770 131 131 GLN C C 179.52 0.12 1 771 131 131 GLN CA C 58.52 0.3 1 772 131 131 GLN CB C 28.23 0.3 1 773 131 131 GLN CG C 33.88 0.3 1 774 131 131 GLN N N 118.29 0.25 1 775 132 132 ASP H H 8.442 0.01 1 776 132 132 ASP HA H 4.357 0.01 1 777 132 132 ASP HB2 H 2.746 0.01 2 778 132 132 ASP HB3 H 2.582 0.01 2 779 132 132 ASP C C 178.90 0.12 1 780 132 132 ASP CA C 56.80 0.3 1 781 132 132 ASP CB C 39.70 0.3 1 782 132 132 ASP N N 120.69 0.25 1 783 133 133 LEU H H 7.462 0.01 1 784 133 133 LEU HA H 3.873 0.01 1 785 133 133 LEU HB2 H 1.749 0.01 2 786 133 133 LEU HB3 H 1.749 0.01 2 787 133 133 LEU HD1 H -0.072 0.01 2 788 133 133 LEU HD2 H -0.072 0.01 2 789 133 133 LEU C C 179.06 0.12 1 790 133 133 LEU CA C 57.24 0.3 1 791 133 133 LEU CB C 41.17 0.3 1 792 133 133 LEU CG C 25.21 0.3 1 793 133 133 LEU CD1 C 21.89 0.3 2 794 133 133 LEU N N 123.96 0.25 1 795 134 134 ALA H H 8.170 0.01 1 796 134 134 ALA HA H 4.674 0.01 1 797 134 134 ALA HB H 1.761 0.01 1 798 134 134 ALA C C 179.87 0.12 1 799 134 134 ALA CA C 55.36 0.3 1 800 134 134 ALA CB C 17.97 0.3 1 801 134 134 ALA N N 121.82 0.25 1 802 135 135 ARG H H 8.389 0.01 1 803 135 135 ARG HA H 4.194 0.01 1 804 135 135 ARG HB2 H 1.985 0.01 2 805 135 135 ARG HB3 H 1.985 0.01 2 806 135 135 ARG C C 180.08 0.12 1 807 135 135 ARG CA C 58.96 0.3 1 808 135 135 ARG CB C 29.42 0.3 1 809 135 135 ARG CG C 26.78 0.3 1 810 135 135 ARG CD C 42.51 0.3 1 811 135 135 ARG N N 118.65 0.25 1 812 136 136 SER H H 7.888 0.01 1 813 136 136 SER HA H 4.282 0.01 1 814 136 136 SER HB2 H 3.951 0.01 2 815 136 136 SER HB3 H 3.951 0.01 2 816 136 136 SER C C 177.48 0.12 1 817 136 136 SER CA C 61.07 0.3 1 818 136 136 SER CB C 62.73 0.3 1 819 136 136 SER N N 118.01 0.25 1 820 137 137 TYR H H 7.543 0.01 1 821 137 137 TYR HA H 4.923 0.01 1 822 137 137 TYR HB2 H 3.090 0.01 2 823 137 137 TYR HB3 H 3.090 0.01 2 824 137 137 TYR C C 176.18 0.12 1 825 137 137 TYR CA C 54.34 0.3 1 826 137 137 TYR CB C 38.50 0.3 1 827 137 137 TYR N N 120.19 0.25 1 828 138 138 GLY H H 8.210 0.01 1 829 138 138 GLY HA2 H 4.015 0.01 2 830 138 138 GLY HA3 H 4.190 0.01 2 831 138 138 GLY C C 175.22 0.12 1 832 138 138 GLY CA C 46.04 0.3 1 833 138 138 GLY N N 111.36 0.25 1 834 139 139 ILE H H 7.971 0.01 1 835 139 139 ILE HA H 5.251 0.01 1 836 139 139 ILE HB H 2.056 0.01 1 837 139 139 ILE HD1 H 0.517 0.01 1 838 139 139 ILE C C 172.91 0.12 1 839 139 139 ILE CA C 58.19 0.3 1 840 139 139 ILE CB C 38.39 0.3 1 841 139 139 ILE N N 113.49 0.25 1 842 140 140 PRO CA C 61.94 0.3 1 843 140 140 PRO CB C 32.73 0.3 1 844 140 140 PRO CG C 27.21 0.3 1 845 140 140 PRO CD C 50.00 0.3 1 846 141 141 PHE H H 8.206 0.01 1 847 141 141 PHE HA H 6.142 0.01 1 848 141 141 PHE HB2 H 3.104 0.01 2 849 141 141 PHE HB3 H 2.812 0.01 2 850 141 141 PHE C C 173.76 0.12 1 851 141 141 PHE CA C 54.35 0.3 1 852 141 141 PHE CB C 42.05 0.3 1 853 141 141 PHE N N 120.54 0.25 1 854 142 142 ILE H H 8.324 0.01 1 855 142 142 ILE HA H 3.899 0.01 1 856 142 142 ILE HB H 1.361 0.01 1 857 142 142 ILE HG12 H 1.067 0.01 2 858 142 142 ILE HG13 H 1.067 0.01 2 859 142 142 ILE HD1 H 0.672 0.01 1 860 142 142 ILE C C 172.81 0.12 1 861 142 142 ILE CA C 58.92 0.3 1 862 142 142 ILE CB C 41.93 0.3 1 863 142 142 ILE CG1 C 27.21 0.3 1 864 142 142 ILE CG2 C 16.32 0.3 1 865 142 142 ILE CD1 C 13.03 0.3 1 866 142 142 ILE N N 130.26 0.25 1 867 143 143 GLU H H 7.734 0.01 1 868 143 143 GLU HA H 4.710 0.01 1 869 143 143 GLU HB2 H 2.174 0.01 2 870 143 143 GLU HB3 H 2.174 0.01 2 871 143 143 GLU HG2 H 1.694 0.01 2 872 143 143 GLU HG3 H 1.694 0.01 2 873 143 143 GLU C C 176.20 0.12 1 874 143 143 GLU CA C 55.11 0.3 1 875 143 143 GLU CB C 30.30 0.3 1 876 143 143 GLU CG C 38.37 0.3 1 877 143 143 GLU N N 125.46 0.25 1 878 144 144 THR H H 8.733 0.01 1 879 144 144 THR HA H 5.045 0.01 1 880 144 144 THR C C 176.52 0.12 1 881 144 144 THR CA C 59.41 0.3 1 882 144 144 THR CB C 73.75 0.3 1 883 144 144 THR CG2 C 21.18 0.3 1 884 144 144 THR N N 112.82 0.25 1 885 145 145 SER H H 8.658 0.01 1 886 145 145 SER HA H 4.855 0.01 1 887 145 145 SER HB2 H 4.037 0.01 2 888 145 145 SER HB3 H 4.037 0.01 2 889 145 145 SER C C 175.69 0.12 1 890 145 145 SER CA C 57.16 0.3 1 891 145 145 SER CB C 64.65 0.3 1 892 145 145 SER N N 112.59 0.25 1 893 146 146 ALA H H 9.077 0.01 1 894 146 146 ALA HA H 3.899 0.01 1 895 146 146 ALA HB H 1.562 0.01 1 896 146 146 ALA CA C 54.09 0.3 1 897 146 146 ALA CB C 18.21 0.3 1 898 146 146 ALA N N 132.52 0.25 1 899 147 147 LYS H H 6.938 0.01 1 900 147 147 LYS HA H 2.455 0.01 1 901 147 147 LYS C C 176.98 0.12 1 902 147 147 LYS CA C 57.88 0.3 1 903 147 147 LYS CB C 33.26 0.3 1 904 147 147 LYS CG C 23.78 0.3 1 905 147 147 LYS CD C 28.64 0.3 1 906 147 147 LYS CE C 41.38 0.3 1 907 147 147 LYS N N 116.72 0.25 1 908 148 148 THR H H 7.599 0.01 1 909 148 148 THR HA H 4.129 0.01 1 910 148 148 THR CA C 61.10 0.3 1 911 148 148 THR CB C 69.67 0.3 1 912 148 148 THR CG2 C 20.46 0.3 1 913 148 148 THR N N 106.66 0.25 1 914 149 149 ARG H H 7.690 0.01 1 915 149 149 ARG HA H 4.111 0.01 1 916 149 149 ARG HB2 H 1.810 0.01 2 917 149 149 ARG HB3 H 1.810 0.01 2 918 149 149 ARG CA C 58.35 0.3 1 919 149 149 ARG CB C 30.23 0.3 1 920 149 149 ARG CG C 31.61 0.3 1 921 149 149 ARG CD C 42.51 0.3 1 922 149 149 ARG N N 119.94 0.25 1 923 150 150 GLN H H 7.731 0.01 1 924 150 150 GLN HA H 4.084 0.01 1 925 150 150 GLN HB2 H 1.816 0.01 2 926 150 150 GLN HB3 H 1.816 0.01 2 927 150 150 GLN HG2 H 1.597 0.01 2 928 150 150 GLN HG3 H 1.597 0.01 2 929 150 150 GLN C C 177.07 0.12 1 930 150 150 GLN CA C 56.95 0.3 1 931 150 150 GLN CB C 28.31 0.3 1 932 150 150 GLN CG C 32.07 0.3 1 933 150 150 GLN N N 124.61 0.25 1 934 151 151 GLY H H 8.844 0.01 1 935 151 151 GLY HA2 H 4.061 0.01 2 936 151 151 GLY HA3 H 3.823 0.01 2 937 151 151 GLY C C 173.48 0.12 1 938 151 151 GLY CA C 46.46 0.3 1 939 151 151 GLY N N 115.61 0.25 1 940 152 152 VAL H H 6.950 0.01 1 941 152 152 VAL HA H 3.222 0.01 1 942 152 152 VAL HB H 1.814 0.01 1 943 152 152 VAL C C 176.63 0.12 1 944 152 152 VAL CA C 67.73 0.3 1 945 152 152 VAL CB C 31.44 0.3 1 946 152 152 VAL CG1 C 19.97 0.3 2 947 152 152 VAL CG2 C 23.13 0.3 2 948 152 152 VAL N N 120.86 0.25 1 949 153 153 ASP H H 7.854 0.01 1 950 153 153 ASP HA H 3.829 0.01 1 951 153 153 ASP HB2 H 2.220 0.01 2 952 153 153 ASP HB3 H 1.978 0.01 2 953 153 153 ASP C C 177.25 0.12 1 954 153 153 ASP CA C 56.98 0.3 1 955 153 153 ASP CB C 39.25 0.3 1 956 153 153 ASP N N 117.36 0.25 1 957 154 154 ASP H H 7.974 0.01 1 958 154 154 ASP HA H 4.155 0.01 1 959 154 154 ASP HB2 H 2.453 0.01 2 960 154 154 ASP HB3 H 2.453 0.01 2 961 154 154 ASP C C 179.35 0.12 1 962 154 154 ASP CA C 56.68 0.3 1 963 154 154 ASP CB C 40.00 0.3 1 964 154 154 ASP N N 116.42 0.25 1 965 155 155 ALA H H 8.537 0.01 1 966 155 155 ALA HA H 3.741 0.01 1 967 155 155 ALA HB H 1.149 0.01 1 968 155 155 ALA C C 177.81 0.12 1 969 155 155 ALA CA C 55.78 0.3 1 970 155 155 ALA CB C 16.95 0.3 1 971 155 155 ALA N N 124.98 0.25 1 972 156 156 PHE H H 7.138 0.01 1 973 156 156 PHE HA H 3.923 0.01 1 974 156 156 PHE HB2 H 2.870 0.01 2 975 156 156 PHE HB3 H 2.870 0.01 2 976 156 156 PHE C C 178.13 0.12 1 977 156 156 PHE CA C 62.53 0.3 1 978 156 156 PHE CB C 39.07 0.3 1 979 156 156 PHE N N 113.14 0.25 1 980 157 157 TYR H H 9.423 0.01 1 981 157 157 TYR HA H 4.328 0.01 1 982 157 157 TYR HB2 H 3.289 0.01 2 983 157 157 TYR HB3 H 3.289 0.01 2 984 157 157 TYR C C 179.05 0.12 1 985 157 157 TYR CA C 58.22 0.3 1 986 157 157 TYR CB C 35.22 0.3 1 987 157 157 TYR N N 119.73 0.25 1 988 158 158 THR H H 8.524 0.01 1 989 158 158 THR HA H 3.911 0.01 1 990 158 158 THR HB H 4.212 0.01 1 991 158 158 THR C C 175.83 0.12 1 992 158 158 THR CA C 67.23 0.3 1 993 158 158 THR CB C 68.25 0.3 1 994 158 158 THR N N 116.81 0.25 1 995 159 159 LEU H H 7.219 0.01 1 996 159 159 LEU HA H 3.913 0.01 1 997 159 159 LEU HB2 H 2.159 0.01 2 998 159 159 LEU HB3 H 2.159 0.01 2 999 159 159 LEU HG H 1.440 0.01 1 1000 159 159 LEU C C 177.77 0.12 1 1001 159 159 LEU CA C 57.52 0.3 1 1002 159 159 LEU CB C 39.70 0.3 1 1003 159 159 LEU CD1 C 25.75 0.3 2 1004 159 159 LEU CD2 C 25.75 0.3 2 1005 159 159 LEU N N 122.25 0.25 1 1006 160 160 VAL H H 7.578 0.01 1 1007 160 160 VAL HA H 3.489 0.01 1 1008 160 160 VAL HB H 1.881 0.01 1 1009 160 160 VAL C C 177.48 0.12 1 1010 160 160 VAL CA C 67.00 0.3 1 1011 160 160 VAL CB C 30.28 0.3 1 1012 160 160 VAL CG1 C 22.91 0.3 2 1013 160 160 VAL CG2 C 18.79 0.3 2 1014 160 160 VAL N N 120.01 0.25 1 1015 161 161 ARG H H 8.018 0.01 1 1016 161 161 ARG HA H 3.768 0.01 1 1017 161 161 ARG HB2 H 1.918 0.01 2 1018 161 161 ARG HB3 H 1.918 0.01 2 1019 161 161 ARG C C 179.62 0.12 1 1020 161 161 ARG CA C 60.26 0.3 1 1021 161 161 ARG CB C 29.02 0.3 1 1022 161 161 ARG CD C 42.88 0.3 1 1023 161 161 ARG N N 118.93 0.25 1 1024 162 162 GLU H H 8.225 0.01 1 1025 162 162 GLU HA H 4.114 0.01 1 1026 162 162 GLU HB2 H 2.233 0.01 2 1027 162 162 GLU HB3 H 2.233 0.01 2 1028 162 162 GLU HG2 H 2.437 0.01 2 1029 162 162 GLU HG3 H 2.437 0.01 2 1030 162 162 GLU C C 179.70 0.12 1 1031 162 162 GLU CA C 58.45 0.3 1 1032 162 162 GLU CB C 29.91 0.3 1 1033 162 162 GLU CG C 36.07 0.3 1 1034 162 162 GLU N N 119.59 0.25 1 1035 163 163 ILE H H 8.322 0.01 1 1036 163 163 ILE C C 178.82 0.12 1 1037 163 163 ILE CA C 65.79 0.3 1 1038 163 163 ILE CB C 37.73 0.3 1 1039 163 163 ILE CG1 C 27.30 0.3 1 1040 163 163 ILE CG2 C 17.35 0.3 1 1041 163 163 ILE CD1 C 14.83 0.3 1 1042 163 163 ILE N N 123.57 0.25 1 1043 164 164 ARG H H 8.585 0.01 1 1044 164 164 ARG HA H 4.021 0.01 1 1045 164 164 ARG HB2 H 2.050 0.01 2 1046 164 164 ARG HB3 H 2.050 0.01 2 1047 164 164 ARG HG2 H 1.615 0.01 2 1048 164 164 ARG HG3 H 1.615 0.01 2 1049 164 164 ARG C C 178.90 0.12 1 1050 164 164 ARG CA C 59.79 0.3 1 1051 164 164 ARG CB C 30.27 0.3 1 1052 164 164 ARG CG C 26.31 0.3 1 1053 164 164 ARG CD C 43.72 0.3 1 1054 164 164 ARG N N 120.08 0.25 1 1055 165 165 LYS H H 7.756 0.01 1 1056 165 165 LYS HA H 4.474 0.01 1 1057 165 165 LYS C C 178.11 0.12 1 1058 165 165 LYS CA C 58.51 0.3 1 1059 165 165 LYS CB C 32.20 0.3 1 1060 165 165 LYS CG C 23.92 0.3 1 1061 165 165 LYS CD C 28.61 0.3 1 1062 165 165 LYS CE C 41.15 0.3 1 1063 165 165 LYS N N 117.36 0.25 1 1064 166 166 HIS H H 7.726 0.01 1 1065 166 166 HIS HA H 3.462 0.01 1 1066 166 166 HIS C C 175.26 0.12 1 1067 166 166 HIS CA C 57.25 0.3 1 1068 166 166 HIS CB C 29.06 0.3 1 1069 166 166 HIS N N 117.09 0.25 1 1070 167 167 LYS H H 7.907 0.01 1 1071 167 167 LYS HA H 4.305 0.01 1 1072 167 167 LYS HB2 H 1.996 0.01 2 1073 167 167 LYS HB3 H 1.996 0.01 2 1074 167 167 LYS HG2 H 1.584 0.01 2 1075 167 167 LYS HG3 H 1.584 0.01 2 1076 167 167 LYS HD2 H 1.776 0.01 2 1077 167 167 LYS HD3 H 1.776 0.01 2 1078 167 167 LYS C C 176.78 0.12 1 1079 167 167 LYS CA C 56.85 0.3 1 1080 167 167 LYS CB C 32.92 0.3 1 1081 167 167 LYS N N 120.09 0.25 1 1082 168 168 GLU H H 7.974 0.01 1 1083 168 168 GLU C C 175.53 0.12 1 1084 168 168 GLU CA C 56.23 0.3 1 1085 168 168 GLU CB C 29.67 0.3 1 1086 168 168 GLU CG C 35.44 0.3 1 1087 168 168 GLU N N 120.90 0.25 1 1088 169 169 LYS H H 7.609 0.01 1 1089 169 169 LYS HA H 4.145 0.01 1 1090 169 169 LYS HB2 H 1.804 0.01 2 1091 169 169 LYS HB3 H 1.804 0.01 2 1092 169 169 LYS HG2 H 1.482 0.01 2 1093 169 169 LYS HG3 H 1.482 0.01 2 1094 169 169 LYS C C 180.44 0.12 1 1095 169 169 LYS CA C 57.63 0.3 1 1096 169 169 LYS CB C 33.05 0.3 1 1097 169 169 LYS N N 127.00 0.25 1 stop_ save_