data_28071 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonances of the tandem SH2 domain of SHP2 ; _BMRB_accession_number 28071 _BMRB_flat_file_name bmr28071.str _Entry_type original _Submission_date 2020-02-09 _Accession_date 2020-02-09 _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 Marasco Michelangelo . . 2 Kirkpatrick John P. . 3 Carlomagno Teresa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 201 "13C chemical shifts" 594 "15N chemical shifts" 201 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-13 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 28069 'nSH2 domain of SHP2' 28070 'cSH2 domain of SHP2' 28072 'cSH2 domain of SHP2 in complex with the ITIM of PD-1' 28073 'nSH2 domain of SHP2 in complex with the ITSM of PD-1' 28074 'nSH2 domain of SHP2 in complex with the ITIM of PD-1' 28075 'tSH2 domain in complex with the bidentate ITIM-ITSM peptide of PD-1, ITIM-bound state' 28076 'tSH2 domain in complex with the bidentate ITIM-ITSM peptide of PD-1, ITSM-bound state' stop_ _Original_release_date 2020-02-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, 15N chemical shift assignments of SHP2 SH2 domains in complex with PD-1 immune-tyrosine motifs ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32236803 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marasco Michelangelo . . 2 Kirkpatrick John P. . 3 Carlomagno Teresa . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 14 _Journal_issue 2 _Journal_ISSN 1874-270X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 179 _Page_last 188 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'tandem SH2 domain of SHP2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label tandem $tandem stop_ _System_molecular_weight 24758.8305 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_tandem _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common tandem _Molecular_mass 24758.8305 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 220 _Mol_residue_sequence ; MASRRWFHPNITGVEAENLL LTRGVDGSFLARPSKSNPGD FTLSVRRNGAVTHIKIQNTG DYYDLYGGEKFATLAELVQY YMEHHGQLKEKNGDVIELKY PLNCADPTSERWFHGHLSGK EAEKLLTEKGKHGSFLVRES QSHPGDFVLSVRTGDDKGES NDGKSKVTHVMIRCQELKYD VGGGERFDSLTDLVEHYKKN PMVETLGTVLQLKQPLNTTR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 ARG 5 ARG 6 TRP 7 PHE 8 HIS 9 PRO 10 ASN 11 ILE 12 THR 13 GLY 14 VAL 15 GLU 16 ALA 17 GLU 18 ASN 19 LEU 20 LEU 21 LEU 22 THR 23 ARG 24 GLY 25 VAL 26 ASP 27 GLY 28 SER 29 PHE 30 LEU 31 ALA 32 ARG 33 PRO 34 SER 35 LYS 36 SER 37 ASN 38 PRO 39 GLY 40 ASP 41 PHE 42 THR 43 LEU 44 SER 45 VAL 46 ARG 47 ARG 48 ASN 49 GLY 50 ALA 51 VAL 52 THR 53 HIS 54 ILE 55 LYS 56 ILE 57 GLN 58 ASN 59 THR 60 GLY 61 ASP 62 TYR 63 TYR 64 ASP 65 LEU 66 TYR 67 GLY 68 GLY 69 GLU 70 LYS 71 PHE 72 ALA 73 THR 74 LEU 75 ALA 76 GLU 77 LEU 78 VAL 79 GLN 80 TYR 81 TYR 82 MET 83 GLU 84 HIS 85 HIS 86 GLY 87 GLN 88 LEU 89 LYS 90 GLU 91 LYS 92 ASN 93 GLY 94 ASP 95 VAL 96 ILE 97 GLU 98 LEU 99 LYS 100 TYR 101 PRO 102 LEU 103 ASN 104 CYS 105 ALA 106 ASP 107 PRO 108 THR 109 SER 110 GLU 111 ARG 112 TRP 113 PHE 114 HIS 115 GLY 116 HIS 117 LEU 118 SER 119 GLY 120 LYS 121 GLU 122 ALA 123 GLU 124 LYS 125 LEU 126 LEU 127 THR 128 GLU 129 LYS 130 GLY 131 LYS 132 HIS 133 GLY 134 SER 135 PHE 136 LEU 137 VAL 138 ARG 139 GLU 140 SER 141 GLN 142 SER 143 HIS 144 PRO 145 GLY 146 ASP 147 PHE 148 VAL 149 LEU 150 SER 151 VAL 152 ARG 153 THR 154 GLY 155 ASP 156 ASP 157 LYS 158 GLY 159 GLU 160 SER 161 ASN 162 ASP 163 GLY 164 LYS 165 SER 166 LYS 167 VAL 168 THR 169 HIS 170 VAL 171 MET 172 ILE 173 ARG 174 CYS 175 GLN 176 GLU 177 LEU 178 LYS 179 TYR 180 ASP 181 VAL 182 GLY 183 GLY 184 GLY 185 GLU 186 ARG 187 PHE 188 ASP 189 SER 190 LEU 191 THR 192 ASP 193 LEU 194 VAL 195 GLU 196 HIS 197 TYR 198 LYS 199 LYS 200 ASN 201 PRO 202 MET 203 VAL 204 GLU 205 THR 206 LEU 207 GLY 208 THR 209 VAL 210 LEU 211 GLN 212 LEU 213 LYS 214 GLN 215 PRO 216 LEU 217 ASN 218 THR 219 THR 220 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $tandem Human 9606 Eukaryota Metazoa Homo sapiens ptpn11 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 $tandem 'recombinant technology' 'Escherichia coli' Escherichia coli 'Tuner (DE3)' pETM22 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_tSH2_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $tandem 0.5 mM '[U-13C; U-15N]' MES 100.0 mM 'natural abundance' NaCl 150.0 mM 'natural abundance' TCEP 3.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'pick peaking, chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 8.7 loop_ _Vendor _Address _Electronic_address 'F. Delaglio, S. Grzesiek, G. Vuister, G. Zhu, J. Pfeifer, A. Bax' . . stop_ loop_ _Task 'data processing' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data collection' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_850 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 850 _Details . save_ save_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $tSH2_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $tSH2_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $tSH2_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $tSH2_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $tSH2_1 save_ save_HN(COCA)CB_(H[N[co[{CA|ca[C]}]]])_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'HN(COCA)CB (H[N[co[{CA|ca[C]}]]])' _Sample_label $tSH2_1 save_ ####################### # Sample conditions # ####################### save_Standard _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.150 . M pH 6.800 . pH pressure 1.000 . atm temperature 298.000 . 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 HDO C 13 'hydroxyl proton' ppm 4.78 internal indirect . . . 0.251 HDO H 1 'hydroxyl proton' ppm 4.78 internal indirect . . . 1.000 HDO N 15 'hydroxyl proton' ppm 4.78 internal indirect . . . 0.101 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCACB' '3D HNCO' '3D HNCA' '3D HN(CO)CA' 'HN(COCA)CB (H[N[co[{CA|ca[C]}]]])' stop_ loop_ _Sample_label $tSH2_1 stop_ _Sample_conditions_label $Standard _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name tandem _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 H H 8.639 0.0 1 2 1 1 MET C C 176.355 . 1 3 1 1 MET CA C 55.747 0.006 1 4 1 1 MET CB C 32.760 0.067 1 5 1 1 MET N N 120.548 0.006 1 6 2 2 ALA H H 8.264 0.0 1 7 2 2 ALA C C 177.579 . 1 8 2 2 ALA CA C 52.943 0.004 1 9 2 2 ALA CB C 19.187 0.004 1 10 2 2 ALA N N 125.059 0.011 1 11 3 3 SER H H 7.967 0.001 1 12 3 3 SER C C 174.606 . 1 13 3 3 SER CA C 58.557 0.004 1 14 3 3 SER CB C 63.676 0.009 1 15 3 3 SER N N 113.932 0.019 1 16 4 4 ARG H H 8.245 0.002 1 17 4 4 ARG C C 176.365 . 1 18 4 4 ARG CA C 55.210 0.004 1 19 4 4 ARG CB C 29.521 0.009 1 20 4 4 ARG N N 121.639 0.021 1 21 5 5 ARG H H 8.326 0.002 1 22 5 5 ARG C C 174.897 . 1 23 5 5 ARG CA C 57.984 0.005 1 24 5 5 ARG CB C 29.710 0.051 1 25 5 5 ARG N N 119.189 0.012 1 26 6 6 TRP H H 6.421 0.002 1 27 6 6 TRP C C 175.101 . 1 28 6 6 TRP CA C 54.709 0.001 1 29 6 6 TRP CB C 29.589 0.051 1 30 6 6 TRP N N 110.914 0.012 1 31 7 7 PHE H H 7.683 0.001 1 32 7 7 PHE C C 173.538 . 1 33 7 7 PHE CA C 57.065 0.008 1 34 7 7 PHE CB C 39.395 0.083 1 35 7 7 PHE N N 124.404 0.007 1 36 8 8 HIS H H 8.618 0.003 1 37 8 8 HIS CA C 52.528 . 1 38 8 8 HIS N N 129.259 0.02 1 39 9 9 PRO C C 178.085 . 1 40 9 9 PRO CA C 63.884 0.013 1 41 9 9 PRO CB C 32.980 0.084 1 42 10 10 ASN H H 8.587 0.002 1 43 10 10 ASN C C 174.685 . 1 44 10 10 ASN CA C 53.242 0.006 1 45 10 10 ASN CB C 39.586 0.006 1 46 10 10 ASN N N 113.942 0.024 1 47 11 11 ILE H H 6.877 0.002 1 48 11 11 ILE C C 175.514 . 1 49 11 11 ILE CA C 60.658 0.01 1 50 11 11 ILE CB C 41.581 0.038 1 51 11 11 ILE N N 114.772 0.026 1 52 12 12 THR H H 8.439 0.006 1 53 12 12 THR C C 175.752 . 1 54 12 12 THR CA C 60.320 0.033 1 55 12 12 THR CB C 71.619 0.036 1 56 12 12 THR N N 114.283 0.02 1 57 13 13 GLY H H 8.935 0.004 1 58 13 13 GLY C C 175.811 . 1 59 13 13 GLY CA C 47.844 0.024 1 60 13 13 GLY N N 109.712 0.027 1 61 14 14 VAL H H 7.897 0.002 1 62 14 14 VAL C C 178.793 . 1 63 14 14 VAL CA C 65.682 0.01 1 64 14 14 VAL CB C 31.971 0.03 1 65 14 14 VAL N N 120.394 0.019 1 66 15 15 GLU H H 7.415 0.004 1 67 15 15 GLU C C 179.515 . 1 68 15 15 GLU CA C 59.015 0.012 1 69 15 15 GLU CB C 30.223 0.032 1 70 15 15 GLU N N 120.711 0.015 1 71 16 16 ALA H H 8.550 0.004 1 72 16 16 ALA C C 178.916 . 1 73 16 16 ALA CA C 55.302 0.006 1 74 16 16 ALA CB C 18.641 0.063 1 75 16 16 ALA N N 121.631 0.019 1 76 17 17 GLU H H 8.168 0.001 1 77 17 17 GLU C C 177.339 . 1 78 17 17 GLU CA C 60.304 0.016 1 79 17 17 GLU CB C 28.743 0.034 1 80 17 17 GLU N N 116.396 0.01 1 81 18 18 ASN H H 8.013 0.003 1 82 18 18 ASN C C 178.838 . 1 83 18 18 ASN CA C 56.899 0.003 1 84 18 18 ASN CB C 38.635 0.006 1 85 18 18 ASN N N 116.242 0.024 1 86 19 19 LEU H H 8.671 0.002 1 87 19 19 LEU C C 179.095 . 1 88 19 19 LEU CA C 58.445 0.006 1 89 19 19 LEU CB C 42.559 0.031 1 90 19 19 LEU N N 122.382 0.006 1 91 20 20 LEU H H 8.103 0.001 1 92 20 20 LEU C C 179.456 . 1 93 20 20 LEU CA C 58.199 0.033 1 94 20 20 LEU CB C 42.546 0.077 1 95 20 20 LEU N N 118.491 0.019 1 96 21 21 LEU H H 8.344 0.002 1 97 21 21 LEU C C 177.949 . 1 98 21 21 LEU CA C 56.955 0.025 1 99 21 21 LEU CB C 41.514 0.067 1 100 21 21 LEU N N 116.878 0.022 1 101 22 22 THR H H 7.859 0.001 1 102 22 22 THR C C 176.273 . 1 103 22 22 THR CA C 63.643 0.011 1 104 22 22 THR CB C 70.608 0.072 1 105 22 22 THR N N 109.241 0.023 1 106 23 23 ARG H H 8.438 0.001 1 107 23 23 ARG C C 176.634 . 1 108 23 23 ARG CA C 55.622 0.006 1 109 23 23 ARG CB C 31.734 0.024 1 110 23 23 ARG N N 119.370 0.012 1 111 24 24 GLY H H 7.059 0.001 1 112 24 24 GLY C C 171.154 . 1 113 24 24 GLY CA C 43.907 0.042 1 114 24 24 GLY N N 106.777 0.006 1 115 25 25 VAL H H 8.940 0.004 1 116 25 25 VAL C C 176.294 . 1 117 25 25 VAL CA C 59.118 0.005 1 118 25 25 VAL CB C 35.972 0.038 1 119 25 25 VAL N N 109.873 0.028 1 120 26 26 ASP H H 8.948 0.002 1 121 26 26 ASP C C 177.088 . 1 122 26 26 ASP CA C 57.846 0.005 1 123 26 26 ASP CB C 39.069 0.002 1 124 26 26 ASP N N 123.009 0.018 1 125 27 27 GLY H H 8.762 0.001 1 126 27 27 GLY C C 176.087 . 1 127 27 27 GLY CA C 44.817 0.02 1 128 27 27 GLY N N 112.896 0.011 1 129 28 28 SER H H 9.373 0.003 1 130 28 28 SER C C 172.968 . 1 131 28 28 SER CA C 60.630 0.047 1 132 28 28 SER CB C 64.397 0.035 1 133 28 28 SER N N 122.572 0.019 1 134 29 29 PHE H H 8.043 0.005 1 135 29 29 PHE C C 170.764 . 1 136 29 29 PHE CA C 55.843 0.012 1 137 29 29 PHE CB C 44.364 0.02 1 138 29 29 PHE N N 116.381 0.011 1 139 30 30 LEU H H 9.258 0.003 1 140 30 30 LEU C C 174.593 . 1 141 30 30 LEU CA C 54.388 0.01 1 142 30 30 LEU CB C 44.740 0.038 1 143 30 30 LEU N N 114.782 0.006 1 144 31 31 ALA H H 9.685 0.002 1 145 31 31 ALA C C 174.449 . 1 146 31 31 ALA CA C 50.096 0.004 1 147 31 31 ALA CB C 23.721 0.057 1 148 31 31 ALA N N 121.857 0.006 1 149 32 32 ARG H H 9.151 0.003 1 150 32 32 ARG CA C 53.350 . 1 151 32 32 ARG N N 116.891 0.004 1 152 38 38 PRO C C 177.167 . 1 153 38 38 PRO CA C 64.323 0.001 1 154 38 38 PRO CB C 31.834 0.007 1 155 39 39 GLY H H 8.580 0.003 1 156 39 39 GLY C C 173.435 . 1 157 39 39 GLY CA C 45.384 0.008 1 158 39 39 GLY N N 112.404 0.02 1 159 40 40 ASP H H 7.697 0.001 1 160 40 40 ASP C C 176.332 . 1 161 40 40 ASP CA C 53.559 0.011 1 162 40 40 ASP CB C 42.070 0.009 1 163 40 40 ASP N N 119.498 0.009 1 164 41 41 PHE H H 8.980 0.003 1 165 41 41 PHE C C 174.366 . 1 166 41 41 PHE CA C 57.249 0.009 1 167 41 41 PHE CB C 44.535 0.051 1 168 41 41 PHE N N 117.994 0.014 1 169 42 42 THR H H 9.513 0.003 1 170 42 42 THR C C 172.906 . 1 171 42 42 THR CA C 62.308 0.004 1 172 42 42 THR CB C 72.534 0.015 1 173 42 42 THR N N 117.620 0.043 1 174 43 43 LEU H H 9.583 0.004 1 175 43 43 LEU C C 175.357 . 1 176 43 43 LEU CA C 53.454 0.036 1 177 43 43 LEU CB C 44.772 0.059 1 178 43 43 LEU N N 128.409 0.014 1 179 44 44 SER H H 9.400 0.002 1 180 44 44 SER C C 172.363 . 1 181 44 44 SER CA C 58.925 0.011 1 182 44 44 SER CB C 65.024 0.022 1 183 44 44 SER N N 123.867 0.031 1 184 45 45 VAL H H 8.999 0.001 1 185 45 45 VAL C C 174.066 . 1 186 45 45 VAL CA C 59.973 0.019 1 187 45 45 VAL CB C 35.861 0.068 1 188 45 45 VAL N N 123.498 0.01 1 189 46 46 ARG H H 9.128 0.004 1 190 46 46 ARG C C 175.451 . 1 191 46 46 ARG CA C 54.662 0.016 1 192 46 46 ARG CB C 31.967 0.148 1 193 46 46 ARG N N 127.194 0.009 1 194 47 47 ARG H H 9.443 0.004 1 195 47 47 ARG C C 174.912 . 1 196 47 47 ARG CA C 55.576 0.017 1 197 47 47 ARG CB C 32.371 0.069 1 198 47 47 ARG N N 130.920 0.009 1 199 48 48 ASN H H 9.322 0.002 1 200 48 48 ASN C C 175.497 . 1 201 48 48 ASN CA C 54.440 0.008 1 202 48 48 ASN CB C 37.439 0.035 1 203 48 48 ASN N N 125.458 0.043 1 204 49 49 GLY H H 9.588 0.002 1 205 49 49 GLY C C 172.238 . 1 206 49 49 GLY CA C 46.065 0.023 1 207 49 49 GLY N N 106.036 0.02 1 208 50 50 ALA H H 7.981 0.001 1 209 50 50 ALA C C 175.083 . 1 210 50 50 ALA CA C 50.431 0.009 1 211 50 50 ALA CB C 22.199 0.008 1 212 50 50 ALA N N 122.736 0.024 1 213 51 51 VAL H H 8.674 0.001 1 214 51 51 VAL C C 174.861 . 1 215 51 51 VAL CA C 61.307 0.004 1 216 51 51 VAL CB C 34.031 0.074 1 217 51 51 VAL N N 119.791 0.014 1 218 52 52 THR H H 8.940 0.005 1 219 52 52 THR C C 171.298 . 1 220 52 52 THR CA C 60.343 0.012 1 221 52 52 THR CB C 71.318 0.044 1 222 52 52 THR N N 124.517 0.011 1 223 53 53 HIS H H 8.511 0.001 1 224 53 53 HIS C C 175.368 . 1 225 53 53 HIS CA C 54.709 0.017 1 226 53 53 HIS CB C 32.376 0.105 1 227 53 53 HIS N N 125.505 0.012 1 228 54 54 ILE H H 9.827 0.002 1 229 54 54 ILE C C 175.053 . 1 230 54 54 ILE CA C 60.406 0.004 1 231 54 54 ILE CB C 40.900 0.057 1 232 54 54 ILE N N 127.205 0.031 1 233 55 55 LYS H H 8.660 0.002 1 234 55 55 LYS C C 175.335 . 1 235 55 55 LYS CA C 58.116 0.033 1 236 55 55 LYS CB C 33.255 0.049 1 237 55 55 LYS N N 128.293 0.019 1 238 56 56 ILE H H 8.643 0.001 1 239 56 56 ILE C C 175.523 . 1 240 56 56 ILE CA C 60.311 0.014 1 241 56 56 ILE CB C 39.777 0.021 1 242 56 56 ILE N N 123.368 0.01 1 243 57 57 GLN H H 8.870 0.005 1 244 57 57 GLN C C 174.545 . 1 245 57 57 GLN CA C 55.496 0.019 1 246 57 57 GLN CB C 29.246 0.029 1 247 57 57 GLN N N 128.866 0.009 1 248 58 58 ASN H H 8.631 0.007 1 249 58 58 ASN C C 176.058 . 1 250 58 58 ASN CA C 51.172 0.008 1 251 58 58 ASN CB C 40.060 0.037 1 252 58 58 ASN N N 123.004 0.047 1 253 59 59 THR H H 8.328 0.004 1 254 59 59 THR C C 175.080 . 1 255 59 59 THR CA C 61.314 0.004 1 256 59 59 THR CB C 69.806 0.004 1 257 59 59 THR N N 116.939 0.027 1 258 60 60 GLY H H 8.276 0.001 1 259 60 60 GLY C C 173.945 . 1 260 60 60 GLY CA C 46.122 0.018 1 261 60 60 GLY N N 114.051 0.024 1 262 61 61 ASP H H 7.764 0.001 1 263 61 61 ASP C C 174.719 . 1 264 61 61 ASP CA C 54.721 0.006 1 265 61 61 ASP CB C 42.128 0.07 1 266 61 61 ASP N N 118.655 0.028 1 267 62 62 TYR H H 7.248 0.001 1 268 62 62 TYR C C 173.042 . 1 269 62 62 TYR CA C 56.731 0.003 1 270 62 62 TYR CB C 40.884 0.008 1 271 62 62 TYR N N 114.438 0.016 1 272 63 63 TYR H H 9.619 0.002 1 273 63 63 TYR C C 175.597 . 1 274 63 63 TYR CA C 56.539 0.036 1 275 63 63 TYR CB C 41.818 0.048 1 276 63 63 TYR N N 118.513 0.006 1 277 64 64 ASP H H 9.132 0.002 1 278 64 64 ASP C C 174.430 . 1 279 64 64 ASP CA C 53.714 0.01 1 280 64 64 ASP CB C 43.851 0.041 1 281 64 64 ASP N N 120.392 0.019 1 282 65 65 LEU H H 8.200 0.003 1 283 65 65 LEU C C 178.052 . 1 284 65 65 LEU CA C 53.624 0.06 1 285 65 65 LEU N N 118.751 0.027 1 286 66 66 TYR H H 8.624 0.004 1 287 66 66 TYR C C 176.077 . 1 288 66 66 TYR CA C 59.990 0.015 1 289 66 66 TYR CB C 35.409 0.047 1 290 66 66 TYR N N 118.812 0.015 1 291 67 67 GLY H H 7.680 0.004 1 292 67 67 GLY C C 174.553 . 1 293 67 67 GLY CA C 44.779 0.008 1 294 67 67 GLY N N 107.545 0.025 1 295 68 68 GLY H H 8.357 0.002 1 296 68 68 GLY C C 174.076 . 1 297 68 68 GLY CA C 44.883 0.034 1 298 68 68 GLY N N 107.770 0.007 1 299 69 69 GLU H H 8.225 0.001 1 300 69 69 GLU C C 174.158 . 1 301 69 69 GLU CA C 56.841 0.004 1 302 69 69 GLU CB C 30.101 0.004 1 303 69 69 GLU N N 122.220 0.03 1 304 70 70 LYS H H 7.705 0.001 1 305 70 70 LYS C C 176.449 . 1 306 70 70 LYS CA C 54.964 0.009 1 307 70 70 LYS CB C 34.736 0.045 1 308 70 70 LYS N N 118.540 0.029 1 309 71 71 PHE H H 9.139 0.003 1 310 71 71 PHE C C 176.054 . 1 311 71 71 PHE CA C 57.207 0.003 1 312 71 71 PHE CB C 44.023 0.033 1 313 71 71 PHE N N 118.211 0.016 1 314 72 72 ALA H H 9.452 0.002 1 315 72 72 ALA C C 178.000 . 1 316 72 72 ALA CA C 54.512 0.003 1 317 72 72 ALA CB C 19.948 0.013 1 318 72 72 ALA N N 123.556 0.024 1 319 73 73 THR H H 7.188 0.001 1 320 73 73 THR C C 173.817 . 1 321 73 73 THR CA C 58.784 0.007 1 322 73 73 THR CB C 73.686 0.045 1 323 73 73 THR N N 101.473 0.014 1 324 74 74 LEU H H 8.017 0.005 1 325 74 74 LEU C C 178.192 . 1 326 74 74 LEU CA C 57.030 0.01 1 327 74 74 LEU CB C 40.974 0.014 1 328 74 74 LEU N N 122.289 0.002 1 329 75 75 ALA H H 8.436 0.002 1 330 75 75 ALA C C 179.705 . 1 331 75 75 ALA CA C 55.510 0.019 1 332 75 75 ALA CB C 18.132 0.023 1 333 75 75 ALA N N 118.874 0.018 1 334 76 76 GLU H H 7.814 0.002 1 335 76 76 GLU C C 177.915 . 1 336 76 76 GLU CA C 59.451 0.006 1 337 76 76 GLU CB C 31.012 0.026 1 338 76 76 GLU N N 117.145 0.024 1 339 77 77 LEU H H 6.972 0.001 1 340 77 77 LEU C C 177.311 . 1 341 77 77 LEU CA C 58.722 0.018 1 342 77 77 LEU CB C 41.839 0.061 1 343 77 77 LEU N N 122.615 0.005 1 344 78 78 VAL H H 7.919 0.003 1 345 78 78 VAL C C 177.282 . 1 346 78 78 VAL CA C 67.393 0.006 1 347 78 78 VAL CB C 31.513 0.021 1 348 78 78 VAL N N 118.739 0.016 1 349 79 79 GLN H H 8.052 0.002 1 350 79 79 GLN C C 177.772 . 1 351 79 79 GLN CA C 59.138 0.012 1 352 79 79 GLN CB C 28.132 0.079 1 353 79 79 GLN N N 117.486 0.01 1 354 80 80 TYR H H 7.857 0.001 1 355 80 80 TYR CA C 62.250 . 1 356 80 80 TYR CB C 38.885 . 1 357 80 80 TYR N N 118.401 0.012 1 358 86 86 GLY C C 174.129 . 1 359 86 86 GLY CA C 45.503 . 1 360 87 87 GLN H H 8.004 0.006 1 361 87 87 GLN C C 175.423 . 1 362 87 87 GLN CA C 56.322 0.008 1 363 87 87 GLN CB C 29.652 . 1 364 87 87 GLN N N 116.137 0.005 1 365 88 88 LEU H H 8.522 0.001 1 366 88 88 LEU C C 174.451 . 1 367 88 88 LEU CA C 54.734 0.027 1 368 88 88 LEU CB C 41.317 0.088 1 369 88 88 LEU N N 124.454 0.014 1 370 89 89 LYS H H 8.092 0.003 1 371 89 89 LYS C C 176.984 . 1 372 89 89 LYS CA C 54.501 0.04 1 373 89 89 LYS CB C 36.842 0.048 1 374 89 89 LYS N N 123.824 0.019 1 375 90 90 GLU H H 8.759 0.001 1 376 90 90 GLU C C 178.607 . 1 377 90 90 GLU CA C 55.490 0.006 1 378 90 90 GLU CB C 31.369 0.027 1 379 90 90 GLU N N 120.125 0.015 1 380 91 91 LYS H H 9.024 0.001 1 381 91 91 LYS C C 177.306 . 1 382 91 91 LYS CA C 59.290 0.012 1 383 91 91 LYS CB C 31.968 0.037 1 384 91 91 LYS N N 123.006 0.004 1 385 92 92 ASN H H 8.006 0.002 1 386 92 92 ASN C C 176.315 . 1 387 92 92 ASN CA C 52.970 0.003 1 388 92 92 ASN CB C 37.612 0.004 1 389 92 92 ASN N N 115.042 0.013 1 390 93 93 GLY H H 8.132 0.002 1 391 93 93 GLY C C 173.985 . 1 392 93 93 GLY CA C 44.971 0.008 1 393 93 93 GLY N N 108.686 0.037 1 394 94 94 ASP H H 8.080 0.0 1 395 94 94 ASP C C 175.804 . 1 396 94 94 ASP CA C 54.920 0.006 1 397 94 94 ASP CB C 40.540 0.025 1 398 94 94 ASP N N 121.996 0.005 1 399 95 95 VAL H H 8.345 0.001 1 400 95 95 VAL C C 176.058 . 1 401 95 95 VAL CA C 63.127 0.001 1 402 95 95 VAL CB C 32.897 0.04 1 403 95 95 VAL N N 121.748 0.007 1 404 96 96 ILE H H 8.515 0.003 1 405 96 96 ILE C C 174.115 . 1 406 96 96 ILE CA C 59.824 0.011 1 407 96 96 ILE CB C 39.024 0.045 1 408 96 96 ILE N N 127.634 0.01 1 409 97 97 GLU H H 8.196 0.004 1 410 97 97 GLU C C 175.355 . 1 411 97 97 GLU CA C 55.120 0.015 1 412 97 97 GLU CB C 31.694 0.018 1 413 97 97 GLU N N 124.433 0.018 1 414 98 98 LEU H H 8.610 0.001 1 415 98 98 LEU C C 174.831 . 1 416 98 98 LEU CA C 53.200 0.018 1 417 98 98 LEU CB C 40.191 0.023 1 418 98 98 LEU N N 124.806 0.009 1 419 99 99 LYS H H 8.228 0.001 1 420 99 99 LYS C C 176.271 . 1 421 99 99 LYS CA C 58.399 0.025 1 422 99 99 LYS CB C 35.024 0.024 1 423 99 99 LYS N N 120.680 0.009 1 424 100 100 TYR H H 7.797 0.002 1 425 100 100 TYR CA C 52.867 . 1 426 100 100 TYR CB C 40.782 . 1 427 100 100 TYR N N 116.460 0.017 1 428 101 101 PRO C C 176.308 . 1 429 101 101 PRO CA C 62.625 0.003 1 430 101 101 PRO CB C 32.137 0.009 1 431 102 102 LEU H H 8.709 0.001 1 432 102 102 LEU C C 175.746 . 1 433 102 102 LEU CA C 54.517 0.009 1 434 102 102 LEU CB C 41.794 0.017 1 435 102 102 LEU N N 128.582 0.016 1 436 103 103 ASN H H 8.601 0.004 1 437 103 103 ASN C C 175.387 . 1 438 103 103 ASN CA C 53.662 0.098 1 439 103 103 ASN CB C 39.100 0.032 1 440 103 103 ASN N N 125.645 0.033 1 441 104 104 CYS H H 8.693 0.003 1 442 104 104 CYS C C 174.283 . 1 443 104 104 CYS CA C 59.059 0.017 1 444 104 104 CYS CB C 27.439 0.044 1 445 104 104 CYS N N 122.092 0.023 1 446 105 105 ALA H H 8.779 0.001 1 447 105 105 ALA C C 176.905 . 1 448 105 105 ALA CA C 52.287 0.051 1 449 105 105 ALA CB C 19.478 0.034 1 450 105 105 ALA N N 130.022 0.017 1 451 106 106 ASP H H 8.071 0.001 1 452 106 106 ASP CA C 54.929 . 1 453 106 106 ASP CB C 41.142 . 1 454 106 106 ASP N N 121.757 0.01 1 455 107 107 PRO C C 176.095 . 1 456 107 107 PRO CA C 63.815 0.014 1 457 107 107 PRO CB C 31.562 0.036 1 458 108 108 THR H H 7.428 0.003 1 459 108 108 THR C C 173.813 . 1 460 108 108 THR CA C 62.521 0.018 1 461 108 108 THR CB C 68.476 0.012 1 462 108 108 THR N N 110.380 0.03 1 463 109 109 SER H H 7.973 0.002 1 464 109 109 SER C C 174.590 . 1 465 109 109 SER CA C 58.485 0.024 1 466 109 109 SER CB C 63.707 0.001 1 467 109 109 SER N N 116.880 0.026 1 468 110 110 GLU H H 7.658 0.002 1 469 110 110 GLU C C 178.287 . 1 470 110 110 GLU CA C 55.482 0.01 1 471 110 110 GLU CB C 28.058 0.032 1 472 110 110 GLU N N 122.028 0.013 1 473 111 111 ARG H H 8.891 0.001 1 474 111 111 ARG C C 175.059 . 1 475 111 111 ARG CA C 57.589 0.027 1 476 111 111 ARG CB C 29.669 0.024 1 477 111 111 ARG N N 120.240 0.01 1 478 112 112 TRP H H 6.336 0.002 1 479 112 112 TRP C C 176.072 . 1 480 112 112 TRP CA C 54.296 0.005 1 481 112 112 TRP CB C 29.389 0.048 1 482 112 112 TRP N N 109.467 0.015 1 483 113 113 PHE H H 7.678 0.001 1 484 113 113 PHE C C 174.916 . 1 485 113 113 PHE CA C 57.786 0.008 1 486 113 113 PHE CB C 39.416 0.019 1 487 113 113 PHE N N 123.903 0.012 1 488 114 114 HIS H H 9.044 0.001 1 489 114 114 HIS CA C 56.229 . 1 490 114 114 HIS CB C 33.572 . 1 491 114 114 HIS N N 126.172 0.016 1 492 115 115 GLY C C 174.251 . 1 493 115 115 GLY CA C 47.584 0.003 1 494 116 116 HIS H H 8.844 0.001 1 495 116 116 HIS C C 173.392 . 1 496 116 116 HIS CA C 56.114 0.01 1 497 116 116 HIS CB C 28.151 0.052 1 498 116 116 HIS N N 125.808 0.016 1 499 117 117 LEU H H 7.530 0.002 1 500 117 117 LEU C C 175.826 . 1 501 117 117 LEU CA C 54.790 0.003 1 502 117 117 LEU CB C 45.190 0.0 1 503 117 117 LEU N N 126.848 0.022 1 504 118 118 SER H H 9.066 0.001 1 505 118 118 SER C C 175.002 . 1 506 118 118 SER CA C 57.865 0.014 1 507 118 118 SER CB C 65.216 0.008 1 508 118 118 SER N N 123.869 0.015 1 509 119 119 GLY H H 8.813 0.001 1 510 119 119 GLY C C 175.917 . 1 511 119 119 GLY CA C 47.891 0.012 1 512 119 119 GLY N N 110.051 0.008 1 513 120 120 LYS H H 8.313 0.001 1 514 120 120 LYS C C 180.014 . 1 515 120 120 LYS CA C 58.971 0.084 1 516 120 120 LYS CB C 32.316 0.004 1 517 120 120 LYS N N 120.801 0.02 1 518 121 121 GLU H H 7.783 0.001 1 519 121 121 GLU C C 179.445 . 1 520 121 121 GLU CA C 59.175 0.103 1 521 121 121 GLU CB C 29.803 0.026 1 522 121 121 GLU N N 120.067 0.02 1 523 122 122 ALA H H 8.605 0.001 1 524 122 122 ALA C C 179.001 . 1 525 122 122 ALA CA C 55.300 0.011 1 526 122 122 ALA CB C 18.470 0.015 1 527 122 122 ALA N N 121.879 0.008 1 528 123 123 GLU H H 8.492 0.002 1 529 123 123 GLU C C 178.886 . 1 530 123 123 GLU CA C 60.113 0.033 1 531 123 123 GLU CB C 28.687 0.025 1 532 123 123 GLU N N 116.434 0.013 1 533 124 124 LYS H H 7.930 0.001 1 534 124 124 LYS C C 178.107 . 1 535 124 124 LYS CA C 60.125 0.072 1 536 124 124 LYS CB C 32.519 0.022 1 537 124 124 LYS N N 122.687 0.011 1 538 125 125 LEU H H 8.017 0.001 1 539 125 125 LEU C C 179.598 . 1 540 125 125 LEU CA C 58.283 0.06 1 541 125 125 LEU CB C 42.758 0.009 1 542 125 125 LEU N N 118.984 0.03 1 543 126 126 LEU H H 8.266 0.003 1 544 126 126 LEU C C 179.671 . 1 545 126 126 LEU CA C 57.845 0.06 1 546 126 126 LEU CB C 42.416 0.146 1 547 126 126 LEU N N 116.252 0.012 1 548 127 127 THR H H 8.190 0.001 1 549 127 127 THR C C 175.245 . 1 550 127 127 THR CA C 66.442 0.008 1 551 127 127 THR CB C 68.783 0.01 1 552 127 127 THR N N 115.210 0.008 1 553 128 128 GLU H H 8.327 0.002 1 554 128 128 GLU C C 178.708 . 1 555 128 128 GLU CA C 59.098 0.005 1 556 128 128 GLU CB C 30.578 0.085 1 557 128 128 GLU N N 119.339 0.008 1 558 129 129 LYS H H 8.296 0.001 1 559 129 129 LYS C C 177.232 . 1 560 129 129 LYS CA C 55.506 0.009 1 561 129 129 LYS CB C 34.391 0.038 1 562 129 129 LYS N N 113.689 0.007 1 563 130 130 GLY H H 7.206 0.001 1 564 130 130 GLY C C 171.111 . 1 565 130 130 GLY CA C 44.026 0.006 1 566 130 130 GLY N N 106.711 0.005 1 567 131 131 LYS H H 8.499 0.001 1 568 131 131 LYS C C 175.502 . 1 569 131 131 LYS CA C 54.016 0.011 1 570 131 131 LYS CB C 35.601 0.006 1 571 131 131 LYS N N 116.316 0.017 1 572 132 132 HIS H H 9.082 0.002 1 573 132 132 HIS C C 177.848 . 1 574 132 132 HIS CA C 60.448 0.015 1 575 132 132 HIS CB C 30.517 0.08 1 576 132 132 HIS N N 121.321 0.016 1 577 133 133 GLY H H 8.756 0.002 1 578 133 133 GLY C C 175.410 . 1 579 133 133 GLY CA C 45.325 0.013 1 580 133 133 GLY N N 116.211 0.008 1 581 134 134 SER H H 8.822 0.002 1 582 134 134 SER C C 173.152 . 1 583 134 134 SER CA C 60.318 0.005 1 584 134 134 SER CB C 63.426 0.014 1 585 134 134 SER N N 120.837 0.017 1 586 135 135 PHE H H 7.571 0.002 1 587 135 135 PHE C C 171.259 . 1 588 135 135 PHE CA C 55.168 0.01 1 589 135 135 PHE CB C 44.578 0.035 1 590 135 135 PHE N N 116.451 0.037 1 591 136 136 LEU H H 9.075 0.001 1 592 136 136 LEU C C 174.569 . 1 593 136 136 LEU CA C 54.152 0.062 1 594 136 136 LEU CB C 44.680 0.028 1 595 136 136 LEU N N 114.929 0.006 1 596 137 137 VAL H H 9.405 0.006 1 597 137 137 VAL C C 172.973 . 1 598 137 137 VAL CA C 60.763 0.023 1 599 137 137 VAL N N 120.221 0.02 1 600 138 138 ARG H H 9.464 0.002 1 601 138 138 ARG C C 174.313 . 1 602 138 138 ARG CA C 53.063 0.002 1 603 138 138 ARG CB C 34.047 . 1 604 138 138 ARG N N 123.697 0.037 1 605 139 139 GLU H H 8.768 0.003 1 606 139 139 GLU C C 176.210 . 1 607 139 139 GLU CA C 56.793 0.01 1 608 139 139 GLU CB C 31.110 0.008 1 609 139 139 GLU N N 121.191 0.028 1 610 140 140 SER H H 7.988 0.004 1 611 140 140 SER C C 176.108 . 1 612 140 140 SER CA C 57.874 0.028 1 613 140 140 SER CB C 63.525 0.041 1 614 140 140 SER N N 115.211 0.023 1 615 141 141 GLN H H 8.819 0.004 1 616 141 141 GLN C C 177.209 . 1 617 141 141 GLN CA C 56.774 0.015 1 618 141 141 GLN CB C 32.002 0.038 1 619 141 141 GLN N N 126.318 0.043 1 620 142 142 SER H H 8.091 0.001 1 621 142 142 SER C C 174.427 . 1 622 142 142 SER CA C 59.385 0.045 1 623 142 142 SER CB C 63.640 0.015 1 624 142 142 SER N N 113.497 0.013 1 625 143 143 HIS H H 7.831 0.001 1 626 143 143 HIS CA C 53.141 . 1 627 143 143 HIS CB C 29.458 . 1 628 143 143 HIS N N 121.568 0.032 1 629 144 144 PRO C C 177.672 . 1 630 144 144 PRO CA C 64.162 0.002 1 631 144 144 PRO CB C 31.569 0.016 1 632 145 145 GLY H H 9.014 0.003 1 633 145 145 GLY C C 172.912 . 1 634 145 145 GLY CA C 45.233 0.019 1 635 145 145 GLY N N 114.977 0.015 1 636 146 146 ASP H H 7.770 0.003 1 637 146 146 ASP C C 176.183 . 1 638 146 146 ASP CA C 53.298 0.005 1 639 146 146 ASP CB C 41.777 0.119 1 640 146 146 ASP N N 118.820 0.011 1 641 147 147 PHE H H 9.196 0.001 1 642 147 147 PHE C C 173.867 . 1 643 147 147 PHE CA C 57.184 0.008 1 644 147 147 PHE CB C 43.907 0.004 1 645 147 147 PHE N N 117.505 0.021 1 646 148 148 VAL H H 9.592 0.005 1 647 148 148 VAL C C 174.101 . 1 648 148 148 VAL CA C 61.565 0.009 1 649 148 148 VAL CB C 35.965 0.06 1 650 148 148 VAL N N 120.518 0.018 1 651 149 149 LEU H H 9.494 0.005 1 652 149 149 LEU C C 174.893 . 1 653 149 149 LEU CA C 53.376 0.009 1 654 149 149 LEU CB C 44.531 0.084 1 655 149 149 LEU N N 130.240 0.02 1 656 150 150 SER H H 9.227 0.004 1 657 150 150 SER C C 172.776 . 1 658 150 150 SER CA C 59.048 0.034 1 659 150 150 SER CB C 64.971 0.036 1 660 150 150 SER N N 125.329 0.025 1 661 151 151 VAL H H 8.887 0.006 1 662 151 151 VAL C C 174.837 . 1 663 151 151 VAL CA C 59.751 0.015 1 664 151 151 VAL CB C 36.088 0.032 1 665 151 151 VAL N N 122.911 0.009 1 666 152 152 ARG H H 9.068 0.002 1 667 152 152 ARG C C 175.090 . 1 668 152 152 ARG CA C 55.163 0.008 1 669 152 152 ARG CB C 31.582 0.036 1 670 152 152 ARG N N 128.680 0.036 1 671 153 153 THR H H 8.785 0.003 1 672 153 153 THR C C 174.754 . 1 673 153 153 THR CA C 61.012 0.005 1 674 153 153 THR CB C 70.077 . 1 675 153 153 THR N N 121.939 0.012 1 676 154 154 GLY H H 9.624 0.005 1 677 154 154 GLY C C 173.151 . 1 678 154 154 GLY CA C 45.174 0.057 1 679 154 154 GLY N N 112.383 0.013 1 680 155 155 ASP H H 8.429 0.001 1 681 155 155 ASP C C 176.211 . 1 682 155 155 ASP CA C 54.032 0.006 1 683 155 155 ASP CB C 42.290 0.012 1 684 155 155 ASP N N 120.685 0.002 1 685 156 156 ASP H H 8.568 0.002 1 686 156 156 ASP C C 176.522 . 1 687 156 156 ASP CA C 55.002 0.006 1 688 156 156 ASP CB C 41.121 0.005 1 689 156 156 ASP N N 120.680 0.007 1 690 157 157 LYS H H 8.367 0.003 1 691 157 157 LYS C C 177.157 . 1 692 157 157 LYS CA C 56.338 0.063 1 693 157 157 LYS CB C 32.749 0.024 1 694 157 157 LYS N N 120.376 0.026 1 695 158 158 GLY H H 8.304 0.002 1 696 158 158 GLY C C 174.384 . 1 697 158 158 GLY CA C 45.562 0.006 1 698 158 158 GLY N N 109.310 0.01 1 699 159 159 GLU H H 8.479 0.0 1 700 159 159 GLU C C 176.857 . 1 701 159 159 GLU CA C 56.800 0.007 1 702 159 159 GLU CB C 30.292 0.007 1 703 159 159 GLU N N 120.652 0.009 1 704 160 160 SER H H 8.410 0.001 1 705 160 160 SER C C 174.747 . 1 706 160 160 SER CA C 58.378 0.006 1 707 160 160 SER CB C 63.884 0.01 1 708 160 160 SER N N 115.874 0.004 1 709 161 161 ASN H H 8.589 0.001 1 710 161 161 ASN C C 175.222 . 1 711 161 161 ASN CA C 53.712 0.058 1 712 161 161 ASN CB C 38.719 0.011 1 713 161 161 ASN N N 120.551 0.054 1 714 162 162 ASP H H 8.260 0.0 1 715 162 162 ASP C C 176.902 . 1 716 162 162 ASP CA C 54.461 0.001 1 717 162 162 ASP CB C 41.010 0.004 1 718 162 162 ASP N N 119.311 0.004 1 719 163 163 GLY H H 8.320 0.0 1 720 163 163 GLY C C 174.391 . 1 721 163 163 GLY CA C 45.729 0.011 1 722 163 163 GLY N N 108.661 0.016 1 723 164 164 LYS H H 8.002 0.001 1 724 164 164 LYS C C 176.700 . 1 725 164 164 LYS CA C 56.117 0.001 1 726 164 164 LYS CB C 33.238 0.008 1 727 164 164 LYS N N 120.436 0.009 1 728 165 165 SER H H 8.336 0.001 1 729 165 165 SER C C 174.364 . 1 730 165 165 SER CA C 58.466 0.091 1 731 165 165 SER CB C 64.116 0.004 1 732 165 165 SER N N 117.016 0.03 1 733 166 166 LYS H H 8.658 0.002 1 734 166 166 LYS C C 175.124 . 1 735 166 166 LYS CA C 56.189 0.003 1 736 166 166 LYS CB C 34.225 0.001 1 737 166 166 LYS N N 123.062 0.009 1 738 167 167 VAL H H 8.118 0.001 1 739 167 167 VAL C C 174.346 . 1 740 167 167 VAL CA C 60.611 0.007 1 741 167 167 VAL CB C 34.810 0.044 1 742 167 167 VAL N N 121.201 0.013 1 743 168 168 THR H H 8.831 0.001 1 744 168 168 THR C C 171.710 . 1 745 168 168 THR CA C 61.584 0.003 1 746 168 168 THR CB C 70.674 0.002 1 747 168 168 THR N N 124.401 0.015 1 748 169 169 HIS H H 8.765 0.001 1 749 169 169 HIS C C 174.799 . 1 750 169 169 HIS CA C 54.607 0.011 1 751 169 169 HIS CB C 31.778 0.02 1 752 169 169 HIS N N 126.269 0.024 1 753 170 170 VAL H H 9.725 0.001 1 754 170 170 VAL C C 175.097 . 1 755 170 170 VAL CA C 61.560 0.003 1 756 170 170 VAL CB C 34.055 0.069 1 757 170 170 VAL N N 127.325 0.013 1 758 171 171 MET H H 8.827 0.002 1 759 171 171 MET C C 175.346 . 1 760 171 171 MET CA C 56.532 0.033 1 761 171 171 MET CB C 32.262 0.005 1 762 171 171 MET N N 127.283 0.006 1 763 172 172 ILE H H 8.794 0.002 1 764 172 172 ILE C C 175.597 . 1 765 172 172 ILE CA C 60.002 0.012 1 766 172 172 ILE CB C 39.265 0.135 1 767 172 172 ILE N N 124.996 0.021 1 768 173 173 ARG H H 8.810 0.001 1 769 173 173 ARG C C 175.408 . 1 770 173 173 ARG CA C 55.433 0.013 1 771 173 173 ARG CB C 31.854 0.045 1 772 173 173 ARG N N 128.351 0.014 1 773 174 174 CYS H H 8.772 0.003 1 774 174 174 CYS C C 174.688 . 1 775 174 174 CYS CA C 57.151 0.007 1 776 174 174 CYS CB C 28.324 0.016 1 777 174 174 CYS N N 124.766 0.04 1 778 175 175 GLN H H 8.746 0.001 1 779 175 175 GLN C C 175.123 . 1 780 175 175 GLN CA C 55.163 0.006 1 781 175 175 GLN CB C 31.509 0.025 1 782 175 175 GLN N N 128.132 0.023 1 783 176 176 GLU H H 9.364 0.003 1 784 176 176 GLU C C 174.908 . 1 785 176 176 GLU CA C 57.465 0.019 1 786 176 176 GLU CB C 27.678 0.048 1 787 176 176 GLU N N 125.321 0.013 1 788 177 177 LEU H H 8.362 0.002 1 789 177 177 LEU C C 175.422 . 1 790 177 177 LEU CA C 56.617 0.014 1 791 177 177 LEU CB C 39.485 0.022 1 792 177 177 LEU N N 109.108 0.014 1 793 178 178 LYS H H 7.590 0.003 1 794 178 178 LYS C C 175.952 . 1 795 178 178 LYS CA C 54.059 0.004 1 796 178 178 LYS CB C 36.405 0.071 1 797 178 178 LYS N N 118.267 0.008 1 798 179 179 TYR H H 9.432 0.002 1 799 179 179 TYR C C 175.970 . 1 800 179 179 TYR CA C 57.077 0.005 1 801 179 179 TYR CB C 42.030 0.071 1 802 179 179 TYR N N 120.274 0.002 1 803 180 180 ASP H H 9.223 0.002 1 804 180 180 ASP C C 174.219 . 1 805 180 180 ASP CA C 54.256 0.013 1 806 180 180 ASP CB C 45.730 0.053 1 807 180 180 ASP N N 119.349 0.009 1 808 181 181 VAL H H 8.689 0.003 1 809 181 181 VAL C C 177.154 . 1 810 181 181 VAL CA C 60.270 0.019 1 811 181 181 VAL CB C 31.498 0.031 1 812 181 181 VAL N N 113.271 0.035 1 813 182 182 GLY H H 9.454 0.002 1 814 182 182 GLY C C 174.874 . 1 815 182 182 GLY CA C 45.712 0.027 1 816 182 182 GLY N N 112.852 0.025 1 817 183 183 GLY H H 8.133 0.001 1 818 183 183 GLY C C 174.339 . 1 819 183 183 GLY CA C 44.839 0.012 1 820 183 183 GLY N N 107.718 0.014 1 821 184 184 GLY H H 8.501 0.001 1 822 184 184 GLY C C 173.822 . 1 823 184 184 GLY CA C 45.210 0.025 1 824 184 184 GLY N N 108.337 0.003 1 825 185 185 GLU H H 8.031 0.001 1 826 185 185 GLU C C 174.336 . 1 827 185 185 GLU CA C 56.504 0.009 1 828 185 185 GLU CB C 30.355 0.015 1 829 185 185 GLU N N 120.796 0.021 1 830 186 186 ARG H H 7.905 0.001 1 831 186 186 ARG C C 176.153 . 1 832 186 186 ARG CA C 54.349 0.01 1 833 186 186 ARG CB C 32.973 0.014 1 834 186 186 ARG N N 119.621 0.011 1 835 187 187 PHE H H 9.422 0.001 1 836 187 187 PHE C C 176.363 . 1 837 187 187 PHE CA C 57.623 0.009 1 838 187 187 PHE CB C 43.853 0.061 1 839 187 187 PHE N N 119.546 0.025 1 840 188 188 ASP H H 10.006 0.003 1 841 188 188 ASP C C 175.380 . 1 842 188 188 ASP CA C 56.248 0.025 1 843 188 188 ASP CB C 41.704 0.05 1 844 188 188 ASP N N 120.893 0.022 1 845 189 189 SER H H 7.603 0.0 1 846 189 189 SER C C 173.905 . 1 847 189 189 SER CA C 56.578 0.07 1 848 189 189 SER CB C 66.567 0.047 1 849 189 189 SER N N 108.456 0.007 1 850 190 190 LEU H H 8.816 0.002 1 851 190 190 LEU C C 178.269 . 1 852 190 190 LEU CA C 57.139 0.041 1 853 190 190 LEU CB C 42.207 0.027 1 854 190 190 LEU N N 122.295 0.024 1 855 191 191 THR H H 8.030 0.003 1 856 191 191 THR C C 175.366 . 1 857 191 191 THR CA C 67.213 0.011 1 858 191 191 THR CB C 68.743 0.124 1 859 191 191 THR N N 114.779 0.01 1 860 192 192 ASP H H 7.783 0.001 1 861 192 192 ASP C C 177.949 . 1 862 192 192 ASP CA C 57.378 0.014 1 863 192 192 ASP CB C 40.738 0.022 1 864 192 192 ASP N N 120.967 0.018 1 865 193 193 LEU H H 7.016 0.002 1 866 193 193 LEU C C 177.290 . 1 867 193 193 LEU CA C 59.011 0.016 1 868 193 193 LEU CB C 42.116 0.014 1 869 193 193 LEU N N 122.588 0.007 1 870 194 194 VAL H H 8.017 0.001 1 871 194 194 VAL C C 177.329 . 1 872 194 194 VAL CA C 67.187 0.0 1 873 194 194 VAL CB C 31.570 0.01 1 874 194 194 VAL N N 120.110 0.025 1 875 195 195 GLU H H 8.300 0.002 1 876 195 195 GLU C C 179.774 . 1 877 195 195 GLU CA C 59.056 0.016 1 878 195 195 GLU CB C 28.985 0.049 1 879 195 195 GLU N N 115.908 0.051 1 880 196 196 HIS H H 7.733 0.001 1 881 196 196 HIS C C 178.798 . 1 882 196 196 HIS CA C 60.695 0.003 1 883 196 196 HIS CB C 30.929 0.066 1 884 196 196 HIS N N 118.510 0.02 1 885 197 197 TYR H H 7.739 0.003 1 886 197 197 TYR C C 176.288 . 1 887 197 197 TYR CA C 61.159 0.022 1 888 197 197 TYR CB C 36.981 0.005 1 889 197 197 TYR N N 117.371 0.053 1 890 198 198 LYS H H 7.770 0.001 1 891 198 198 LYS C C 178.287 . 1 892 198 198 LYS CA C 58.871 0.021 1 893 198 198 LYS CB C 33.149 0.021 1 894 198 198 LYS N N 119.220 0.017 1 895 199 199 LYS H H 6.977 0.002 1 896 199 199 LYS C C 175.421 . 1 897 199 199 LYS CA C 56.569 0.016 1 898 199 199 LYS CB C 34.376 0.012 1 899 199 199 LYS N N 116.099 0.018 1 900 200 200 ASN H H 7.612 0.002 1 901 200 200 ASN CA C 50.633 . 1 902 200 200 ASN CB C 40.857 . 1 903 200 200 ASN N N 118.264 0.04 1 904 201 201 PRO C C 176.559 . 1 905 201 201 PRO CA C 62.954 0.003 1 906 201 201 PRO CB C 32.608 0.07 1 907 202 202 MET H H 8.712 0.002 1 908 202 202 MET C C 174.774 . 1 909 202 202 MET CA C 55.258 0.009 1 910 202 202 MET CB C 34.999 0.015 1 911 202 202 MET N N 121.309 0.007 1 912 203 203 VAL H H 8.262 0.001 1 913 203 203 VAL C C 176.481 . 1 914 203 203 VAL CA C 62.052 0.007 1 915 203 203 VAL CB C 32.658 0.101 1 916 203 203 VAL N N 123.274 0.022 1 917 204 204 GLU H H 8.712 0.001 1 918 204 204 GLU C C 177.348 . 1 919 204 204 GLU CA C 56.680 0.004 1 920 204 204 GLU CB C 30.565 0.052 1 921 204 204 GLU N N 126.182 0.009 1 922 205 205 THR H H 8.298 0.001 1 923 205 205 THR C C 175.130 . 1 924 205 205 THR CA C 64.429 0.009 1 925 205 205 THR CB C 69.480 0.016 1 926 205 205 THR N N 115.688 0.034 1 927 206 206 LEU H H 8.346 0.002 1 928 206 206 LEU C C 178.115 . 1 929 206 206 LEU CA C 55.865 . 1 930 206 206 LEU CB C 41.168 0.018 1 931 206 206 LEU N N 120.565 0.062 1 932 207 207 GLY H H 8.309 0.001 1 933 207 207 GLY C C 174.375 . 1 934 207 207 GLY CA C 45.552 0.025 1 935 207 207 GLY N N 107.932 0.009 1 936 208 208 THR H H 7.833 0.001 1 937 208 208 THR C C 172.935 . 1 938 208 208 THR CA C 62.023 0.025 1 939 208 208 THR CB C 69.881 0.031 1 940 208 208 THR N N 115.324 0.004 1 941 209 209 VAL H H 8.374 0.001 1 942 209 209 VAL C C 175.684 . 1 943 209 209 VAL CA C 61.783 0.003 1 944 209 209 VAL CB C 33.176 0.02 1 945 209 209 VAL N N 123.028 0.033 1 946 210 210 LEU H H 8.915 0.003 1 947 210 210 LEU C C 174.557 . 1 948 210 210 LEU CA C 53.852 0.003 1 949 210 210 LEU CB C 43.761 0.033 1 950 210 210 LEU N N 128.086 0.016 1 951 211 211 GLN H H 7.988 0.002 1 952 211 211 GLN C C 174.360 . 1 953 211 211 GLN CA C 54.721 0.014 1 954 211 211 GLN CB C 30.957 0.024 1 955 211 211 GLN N N 122.418 0.018 1 956 212 212 LEU H H 8.469 0.002 1 957 212 212 LEU C C 176.771 . 1 958 212 212 LEU CA C 54.835 0.012 1 959 212 212 LEU CB C 40.616 0.163 1 960 212 212 LEU N N 124.565 0.01 1 961 213 213 LYS H H 9.106 0.001 1 962 213 213 LYS C C 175.857 . 1 963 213 213 LYS CA C 57.068 0.012 1 964 213 213 LYS CB C 33.317 0.04 1 965 213 213 LYS N N 121.978 0.025 1 966 214 214 GLN H H 7.550 0.001 1 967 214 214 GLN CA C 53.341 . 1 968 214 214 GLN CB C 29.213 . 1 969 214 214 GLN N N 115.893 0.014 1 970 215 215 PRO C C 176.603 . 1 971 215 215 PRO CA C 61.641 0.004 1 972 215 215 PRO CB C 32.908 0.003 1 973 216 216 LEU H H 8.609 0.002 1 974 216 216 LEU C C 175.521 . 1 975 216 216 LEU CA C 53.973 0.043 1 976 216 216 LEU CB C 41.857 0.002 1 977 216 216 LEU N N 125.736 0.042 1 978 217 217 ASN H H 8.521 0.002 1 979 217 217 ASN C C 176.999 . 1 980 217 217 ASN CA C 52.916 0.017 1 981 217 217 ASN CB C 39.659 0.04 1 982 217 217 ASN N N 125.024 0.011 1 983 218 218 THR H H 8.556 0.001 1 984 218 218 THR C C 174.679 . 1 985 218 218 THR CA C 61.582 0.008 1 986 218 218 THR CB C 69.775 0.002 1 987 218 218 THR N N 113.689 0.014 1 988 219 219 THR H H 8.253 0.001 1 989 219 219 THR C C 173.926 . 1 990 219 219 THR CA C 61.904 0.051 1 991 219 219 THR CB C 69.708 0.077 1 992 219 219 THR N N 115.104 0.01 1 993 220 220 ARG H H 7.888 0.0 1 994 220 220 ARG CA C 57.621 . 1 995 220 220 ARG CB C 31.511 . 1 996 220 220 ARG N N 128.061 0.01 1 stop_ save_