data_28070 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonances of the cSH2 domain of SHP2 ; _BMRB_accession_number 28070 _BMRB_flat_file_name bmr28070.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" 110 "13C chemical shifts" 222 "15N chemical shifts" 110 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' 28071 'tandem SH2 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 cSH2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cSH2 $cSH2 stop_ _System_molecular_weight 13283.9213 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cSH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cSH2 _Molecular_mass 13283.9213 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; GPMADPTSERWFHGHLSGKE AEKLLTEKGKHGSFLVRESQ SHPGDFVLSVRTGDDKGESN DGKSKVTHVMIRCQELKYDV GGGERFDSLTDLVEHYKKNP MVETLGTVLQLKQPLNTTR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 MET 4 ALA 5 ASP 6 PRO 7 THR 8 SER 9 GLU 10 ARG 11 TRP 12 PHE 13 HIS 14 GLY 15 HIS 16 LEU 17 SER 18 GLY 19 LYS 20 GLU 21 ALA 22 GLU 23 LYS 24 LEU 25 LEU 26 THR 27 GLU 28 LYS 29 GLY 30 LYS 31 HIS 32 GLY 33 SER 34 PHE 35 LEU 36 VAL 37 ARG 38 GLU 39 SER 40 GLN 41 SER 42 HIS 43 PRO 44 GLY 45 ASP 46 PHE 47 VAL 48 LEU 49 SER 50 VAL 51 ARG 52 THR 53 GLY 54 ASP 55 ASP 56 LYS 57 GLY 58 GLU 59 SER 60 ASN 61 ASP 62 GLY 63 LYS 64 SER 65 LYS 66 VAL 67 THR 68 HIS 69 VAL 70 MET 71 ILE 72 ARG 73 CYS 74 GLN 75 GLU 76 LEU 77 LYS 78 TYR 79 ASP 80 VAL 81 GLY 82 GLY 83 GLY 84 GLU 85 ARG 86 PHE 87 ASP 88 SER 89 LEU 90 THR 91 ASP 92 LEU 93 VAL 94 GLU 95 HIS 96 TYR 97 LYS 98 LYS 99 ASN 100 PRO 101 MET 102 VAL 103 GLU 104 THR 105 LEU 106 GLY 107 THR 108 VAL 109 LEU 110 GLN 111 LEU 112 LYS 113 GLN 114 PRO 115 LEU 116 ASN 117 THR 118 THR 119 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 $cSH2 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 $cSH2 'recombinant technology' 'Escherichia coli' Escherichia coli 'Tuner (DE3)' pETM22 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_cSH2_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cSH2 8.0 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 'peak picking, 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_ ############################# # NMR applied experiments # ############################# save_HN(CO)CACB_(H[N[co[{CA|ca[C]}]]])_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'HN(CO)CACB (H[N[co[{CA|ca[C]}]]])' _Sample_label $cSH2_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $cSH2_1 save_ save_2D_1H-15N_HSQC/HMQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $cSH2_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 na indirect . . . 0.251449530 HDO H 1 'hydroxyl proton' ppm 4.78 internal indirect . . . 1.000000000 HDO N 15 'hydroxyl proton' ppm 4.78 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label 'HN(CO)CACB (H[N[co[{CA|ca[C]}]]])' '3D HNCACB' '2D 1H-15N HSQC/HMQC' stop_ loop_ _Sample_label $cSH2_1 stop_ _Sample_conditions_label $Standard _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name cSH2 _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 2 2 PRO CA C 63.246 . 1 2 2 2 PRO CB C 32.347 . 1 3 3 3 MET H H 8.541 0.002 1 4 3 3 MET CA C 55.466 0.003 1 5 3 3 MET CB C 32.828 0.018 1 6 3 3 MET N N 120.351 0.002 1 7 4 4 ALA H H 8.289 0.001 1 8 4 4 ALA CA C 52.378 0.003 1 9 4 4 ALA CB C 19.366 0.0 1 10 4 4 ALA N N 125.456 0.006 1 11 5 5 ASP H H 8.370 0.001 1 12 5 5 ASP CA C 51.942 . 1 13 5 5 ASP CB C 41.352 . 1 14 5 5 ASP N N 121.596 0.007 1 15 6 6 PRO CA C 63.981 . 1 16 6 6 PRO CB C 31.587 . 1 17 7 7 THR H H 7.642 0.001 1 18 7 7 THR CA C 62.958 0.006 1 19 7 7 THR CB C 68.789 0.002 1 20 7 7 THR N N 109.815 0.004 1 21 8 8 SER H H 7.881 0.001 1 22 8 8 SER CA C 58.593 0.0 1 23 8 8 SER CB C 63.819 0.001 1 24 8 8 SER N N 116.485 0.004 1 25 9 9 GLU H H 7.619 0.001 1 26 9 9 GLU CA C 55.428 0.002 1 27 9 9 GLU CB C 28.061 0.002 1 28 9 9 GLU N N 121.920 0.007 1 29 10 10 ARG H H 8.852 0.001 1 30 10 10 ARG CA C 57.562 0.005 1 31 10 10 ARG CB C 29.734 0.0 1 32 10 10 ARG N N 120.362 0.005 1 33 11 11 TRP H H 6.344 0.001 1 34 11 11 TRP CA C 54.308 0.001 1 35 11 11 TRP CB C 29.697 0.029 1 36 11 11 TRP N N 109.408 0.004 1 37 12 12 PHE H H 7.714 0.001 1 38 12 12 PHE CA C 57.897 0.003 1 39 12 12 PHE CB C 39.379 0.005 1 40 12 12 PHE N N 124.003 0.007 1 41 13 13 HIS H H 9.062 0.001 1 42 13 13 HIS CA C 56.236 0.003 1 43 13 13 HIS CB C 33.494 0.003 1 44 13 13 HIS N N 126.294 0.003 1 45 14 14 GLY H H 5.554 0.001 1 46 14 14 GLY CA C 47.524 0.003 1 47 14 14 GLY N N 104.870 0.001 1 48 15 15 HIS H H 8.789 0.002 1 49 15 15 HIS CA C 56.380 0.002 1 50 15 15 HIS CB C 28.576 0.012 1 51 15 15 HIS N N 125.862 0.009 1 52 16 16 LEU H H 7.526 0.001 1 53 16 16 LEU CA C 54.771 0.002 1 54 16 16 LEU CB C 45.186 0.002 1 55 16 16 LEU N N 126.914 0.006 1 56 17 17 SER H H 9.040 0.001 1 57 17 17 SER CA C 57.871 0.002 1 58 17 17 SER CB C 65.174 0.007 1 59 17 17 SER N N 123.687 0.006 1 60 18 18 GLY H H 8.792 0.001 1 61 18 18 GLY CA C 47.890 0.004 1 62 18 18 GLY N N 109.970 0.003 1 63 19 19 LYS H H 8.306 0.002 1 64 19 19 LYS CA C 59.001 0.0 1 65 19 19 LYS CB C 32.311 0.002 1 66 19 19 LYS N N 120.747 0.008 1 67 20 20 GLU H H 7.781 0.001 1 68 20 20 GLU CA C 59.045 0.032 1 69 20 20 GLU CB C 29.786 0.005 1 70 20 20 GLU N N 120.106 0.003 1 71 21 21 ALA H H 8.607 0.001 1 72 21 21 ALA CA C 55.319 0.007 1 73 21 21 ALA CB C 18.433 0.003 1 74 21 21 ALA N N 121.904 0.004 1 75 22 22 GLU H H 8.483 0.001 1 76 22 22 GLU CA C 60.133 0.004 1 77 22 22 GLU CB C 28.751 0.003 1 78 22 22 GLU N N 116.395 0.003 1 79 23 23 LYS H H 7.931 0.0 1 80 23 23 LYS CA C 60.013 0.034 1 81 23 23 LYS CB C 32.595 0.006 1 82 23 23 LYS N N 122.727 0.002 1 83 24 24 LEU H H 8.032 0.001 1 84 24 24 LEU CA C 58.264 0.002 1 85 24 24 LEU CB C 42.810 0.003 1 86 24 24 LEU N N 119.012 0.005 1 87 25 25 LEU H H 8.259 0.001 1 88 25 25 LEU CA C 57.926 0.034 1 89 25 25 LEU CB C 42.634 0.017 1 90 25 25 LEU N N 116.267 0.003 1 91 26 26 THR H H 8.190 0.001 1 92 26 26 THR CA C 66.479 0.002 1 93 26 26 THR CB C 68.807 0.0 1 94 26 26 THR N N 115.302 0.006 1 95 27 27 GLU H H 8.330 0.001 1 96 27 27 GLU CA C 59.083 0.004 1 97 27 27 GLU CB C 30.626 0.002 1 98 27 27 GLU N N 119.338 0.004 1 99 28 28 LYS H H 8.298 0.001 1 100 28 28 LYS CA C 55.558 0.001 1 101 28 28 LYS CB C 34.393 0.002 1 102 28 28 LYS N N 113.687 0.008 1 103 29 29 GLY H H 7.204 0.001 1 104 29 29 GLY CA C 44.027 0.001 1 105 29 29 GLY N N 106.683 0.01 1 106 30 30 LYS H H 8.495 0.0 1 107 30 30 LYS CA C 54.027 0.007 1 108 30 30 LYS CB C 35.631 0.004 1 109 30 30 LYS N N 116.309 0.003 1 110 31 31 HIS H H 9.042 0.002 1 111 31 31 HIS CA C 60.571 0.002 1 112 31 31 HIS CB C 30.682 0.0 1 113 31 31 HIS N N 121.363 0.005 1 114 32 32 GLY H H 8.730 0.001 1 115 32 32 GLY CA C 45.309 0.007 1 116 32 32 GLY N N 116.242 0.005 1 117 33 33 SER H H 8.813 0.001 1 118 33 33 SER CA C 60.305 0.004 1 119 33 33 SER CB C 63.381 0.002 1 120 33 33 SER N N 120.832 0.004 1 121 34 34 PHE H H 7.571 0.001 1 122 34 34 PHE CA C 55.151 0.008 1 123 34 34 PHE CB C 44.592 0.01 1 124 34 34 PHE N N 116.467 0.009 1 125 35 35 LEU H H 9.078 0.0 1 126 35 35 LEU CA C 54.241 0.009 1 127 35 35 LEU CB C 44.673 0.073 1 128 35 35 LEU N N 114.980 0.002 1 129 36 36 VAL H H 9.386 0.001 1 130 36 36 VAL CA C 60.824 0.003 1 131 36 36 VAL CB C 34.719 0.007 1 132 36 36 VAL N N 120.282 0.006 1 133 37 37 ARG H H 9.458 0.0 1 134 37 37 ARG CA C 53.086 0.005 1 135 37 37 ARG CB C 33.980 0.003 1 136 37 37 ARG N N 123.717 0.004 1 137 38 38 GLU H H 8.762 0.001 1 138 38 38 GLU CA C 56.731 0.01 1 139 38 38 GLU CB C 31.155 0.003 1 140 38 38 GLU N N 121.281 0.005 1 141 39 39 SER H H 8.044 0.001 1 142 39 39 SER CA C 57.925 . 1 143 39 39 SER CB C 63.460 . 1 144 39 39 SER N N 115.375 0.008 1 145 41 41 SER CA C 59.439 . 1 146 41 41 SER CB C 63.679 . 1 147 42 42 HIS H H 7.810 0.001 1 148 42 42 HIS CA C 53.568 . 1 149 42 42 HIS CB C 29.953 . 1 150 42 42 HIS N N 122.121 0.007 1 151 43 43 PRO CA C 64.129 . 1 152 43 43 PRO CB C 31.584 . 1 153 44 44 GLY H H 9.050 0.001 1 154 44 44 GLY CA C 45.250 0.003 1 155 44 44 GLY N N 115.168 0.007 1 156 45 45 ASP H H 7.785 0.001 1 157 45 45 ASP CA C 53.325 0.002 1 158 45 45 ASP CB C 41.826 0.003 1 159 45 45 ASP N N 119.012 0.004 1 160 46 46 PHE H H 9.187 0.001 1 161 46 46 PHE CA C 57.169 0.0 1 162 46 46 PHE CB C 43.923 0.002 1 163 46 46 PHE N N 117.566 0.004 1 164 47 47 VAL H H 9.586 0.001 1 165 47 47 VAL CA C 61.537 0.002 1 166 47 47 VAL CB C 35.884 0.001 1 167 47 47 VAL N N 120.557 0.004 1 168 48 48 LEU H H 9.479 0.0 1 169 48 48 LEU CA C 53.361 0.0 1 170 48 48 LEU CB C 44.537 0.014 1 171 48 48 LEU N N 130.175 0.003 1 172 49 49 SER H H 9.227 0.001 1 173 49 49 SER CA C 58.998 0.002 1 174 49 49 SER CB C 65.010 0.0 1 175 49 49 SER N N 125.255 0.006 1 176 50 50 VAL H H 8.883 0.001 1 177 50 50 VAL CA C 59.827 0.002 1 178 50 50 VAL CB C 36.062 0.006 1 179 50 50 VAL N N 122.875 0.002 1 180 51 51 ARG H H 9.070 0.001 1 181 51 51 ARG CA C 55.085 0.002 1 182 51 51 ARG CB C 31.598 0.003 1 183 51 51 ARG N N 128.734 0.004 1 184 52 52 THR H H 8.812 0.001 1 185 52 52 THR CA C 61.029 0.004 1 186 52 52 THR CB C 70.252 0.025 1 187 52 52 THR N N 121.924 0.008 1 188 53 53 GLY H H 9.752 0.003 1 189 53 53 GLY CA C 45.098 0.014 1 190 53 53 GLY N N 112.735 0.01 1 191 54 54 ASP H H 8.414 0.001 1 192 54 54 ASP CA C 54.039 0.004 1 193 54 54 ASP CB C 42.314 0.003 1 194 54 54 ASP N N 120.638 0.004 1 195 55 55 ASP H H 8.559 0.001 1 196 55 55 ASP CA C 54.964 0.002 1 197 55 55 ASP CB C 41.117 0.0 1 198 55 55 ASP N N 120.665 0.005 1 199 56 56 LYS H H 8.370 0.001 1 200 56 56 LYS CA C 56.362 0.003 1 201 56 56 LYS CB C 32.722 0.001 1 202 56 56 LYS N N 120.380 0.002 1 203 57 57 GLY H H 8.300 0.001 1 204 57 57 GLY CA C 45.566 0.002 1 205 57 57 GLY N N 109.310 0.002 1 206 58 58 GLU H H 8.479 0.002 1 207 58 58 GLU CA C 56.850 0.003 1 208 58 58 GLU CB C 30.256 0.001 1 209 58 58 GLU N N 120.656 0.006 1 210 59 59 SER H H 8.403 0.001 1 211 59 59 SER CA C 58.433 . 1 212 59 59 SER CB C 63.887 . 1 213 59 59 SER N N 115.849 0.004 1 214 60 60 ASN CA C 53.719 . 1 215 60 60 ASN CB C 38.738 . 1 216 61 61 ASP H H 8.260 0.001 1 217 61 61 ASP CA C 54.507 0.0 1 218 61 61 ASP CB C 41.016 0.0 1 219 61 61 ASP N N 119.302 0.001 1 220 62 62 GLY H H 8.310 0.001 1 221 62 62 GLY CA C 45.690 0.003 1 222 62 62 GLY N N 108.654 0.004 1 223 63 63 LYS H H 8.003 0.001 1 224 63 63 LYS CA C 56.099 0.002 1 225 63 63 LYS CB C 33.240 0.002 1 226 63 63 LYS N N 120.434 0.006 1 227 64 64 SER H H 8.329 0.001 1 228 64 64 SER CA C 58.445 0.001 1 229 64 64 SER CB C 64.151 0.002 1 230 64 64 SER N N 117.062 0.005 1 231 65 65 LYS H H 8.668 0.001 1 232 65 65 LYS CA C 56.128 0.0 1 233 65 65 LYS CB C 34.326 0.001 1 234 65 65 LYS N N 123.018 0.008 1 235 66 66 VAL H H 8.128 0.001 1 236 66 66 VAL CA C 60.645 0.0 1 237 66 66 VAL CB C 34.712 0.043 1 238 66 66 VAL N N 121.263 0.005 1 239 67 67 THR H H 8.823 0.001 1 240 67 67 THR CA C 61.567 0.0 1 241 67 67 THR CB C 70.668 0.003 1 242 67 67 THR N N 124.453 0.004 1 243 68 68 HIS H H 8.759 0.001 1 244 68 68 HIS CA C 54.592 0.001 1 245 68 68 HIS CB C 31.730 0.001 1 246 68 68 HIS N N 126.279 0.004 1 247 69 69 VAL H H 9.734 0.001 1 248 69 69 VAL CA C 61.540 0.002 1 249 69 69 VAL CB C 34.010 0.01 1 250 69 69 VAL N N 127.337 0.005 1 251 70 70 MET H H 8.815 0.001 1 252 70 70 MET CA C 56.563 0.0 1 253 70 70 MET CB C 31.961 0.003 1 254 70 70 MET N N 127.256 0.003 1 255 71 71 ILE H H 8.772 0.001 1 256 71 71 ILE CA C 60.061 0.008 1 257 71 71 ILE CB C 39.307 0.005 1 258 71 71 ILE N N 125.029 0.003 1 259 72 72 ARG H H 8.811 0.001 1 260 72 72 ARG CA C 55.399 0.006 1 261 72 72 ARG CB C 31.832 0.008 1 262 72 72 ARG N N 128.330 0.006 1 263 73 73 CYS H H 8.796 0.001 1 264 73 73 CYS CA C 57.168 0.003 1 265 73 73 CYS CB C 28.376 0.004 1 266 73 73 CYS N N 124.727 0.007 1 267 74 74 GLN H H 8.767 0.001 1 268 74 74 GLN CA C 55.105 0.008 1 269 74 74 GLN CB C 31.501 0.005 1 270 74 74 GLN N N 128.152 0.009 1 271 75 75 GLU H H 9.357 0.001 1 272 75 75 GLU CA C 57.396 0.005 1 273 75 75 GLU CB C 27.576 0.003 1 274 75 75 GLU N N 125.378 0.009 1 275 76 76 LEU H H 8.354 0.001 1 276 76 76 LEU CA C 56.729 0.014 1 277 76 76 LEU CB C 39.446 0.003 1 278 76 76 LEU N N 108.974 0.003 1 279 77 77 LYS H H 7.562 0.001 1 280 77 77 LYS CA C 53.994 0.006 1 281 77 77 LYS CB C 36.257 0.001 1 282 77 77 LYS N N 118.038 0.007 1 283 78 78 TYR H H 9.434 0.001 1 284 78 78 TYR CA C 57.134 0.002 1 285 78 78 TYR CB C 42.021 0.004 1 286 78 78 TYR N N 120.327 0.007 1 287 79 79 ASP H H 9.227 0.001 1 288 79 79 ASP CA C 54.290 0.004 1 289 79 79 ASP CB C 45.683 0.0 1 290 79 79 ASP N N 119.317 0.004 1 291 80 80 VAL H H 8.655 0.001 1 292 80 80 VAL CA C 60.191 0.0 1 293 80 80 VAL CB C 31.417 0.005 1 294 80 80 VAL N N 113.064 0.005 1 295 81 81 GLY H H 9.476 0.001 1 296 81 81 GLY CA C 45.663 0.005 1 297 81 81 GLY N N 112.807 0.009 1 298 82 82 GLY H H 8.114 0.001 1 299 82 82 GLY CA C 44.760 0.008 1 300 82 82 GLY N N 107.695 0.001 1 301 83 83 GLY H H 8.522 0.001 1 302 83 83 GLY CA C 45.260 0.003 1 303 83 83 GLY N N 108.379 0.008 1 304 84 84 GLU H H 8.016 0.002 1 305 84 84 GLU CA C 56.476 0.007 1 306 84 84 GLU CB C 30.328 0.003 1 307 84 84 GLU N N 120.729 0.005 1 308 85 85 ARG H H 7.890 0.001 1 309 85 85 ARG CA C 54.373 0.002 1 310 85 85 ARG CB C 33.028 0.002 1 311 85 85 ARG N N 119.552 0.004 1 312 86 86 PHE H H 9.416 0.001 1 313 86 86 PHE CA C 57.616 0.003 1 314 86 86 PHE CB C 43.939 0.006 1 315 86 86 PHE N N 119.539 0.006 1 316 87 87 ASP H H 10.021 0.001 1 317 87 87 ASP CA C 56.193 0.003 1 318 87 87 ASP CB C 41.782 0.007 1 319 87 87 ASP N N 120.877 0.006 1 320 88 88 SER H H 7.604 0.001 1 321 88 88 SER CA C 56.440 0.004 1 322 88 88 SER CB C 66.673 0.0 1 323 88 88 SER N N 108.554 0.003 1 324 89 89 LEU H H 8.771 0.001 1 325 89 89 LEU CA C 57.153 0.004 1 326 89 89 LEU CB C 42.166 0.01 1 327 89 89 LEU N N 122.193 0.004 1 328 90 90 THR H H 7.980 0.001 1 329 90 90 THR CA C 67.141 0.011 1 330 90 90 THR CB C 68.725 0.009 1 331 90 90 THR N N 114.637 0.008 1 332 91 91 ASP H H 7.781 0.001 1 333 91 91 ASP CA C 57.342 0.001 1 334 91 91 ASP CB C 40.676 0.003 1 335 91 91 ASP N N 121.044 0.006 1 336 92 92 LEU H H 6.998 0.001 1 337 92 92 LEU CA C 58.975 0.003 1 338 92 92 LEU CB C 42.156 0.003 1 339 92 92 LEU N N 122.590 0.009 1 340 93 93 VAL H H 7.996 0.001 1 341 93 93 VAL CA C 67.177 0.001 1 342 93 93 VAL CB C 31.433 0.006 1 343 93 93 VAL N N 120.031 0.009 1 344 94 94 GLU H H 8.281 0.002 1 345 94 94 GLU CA C 59.002 0.001 1 346 94 94 GLU CB C 29.053 0.003 1 347 94 94 GLU N N 115.846 0.004 1 348 95 95 HIS H H 7.738 0.001 1 349 95 95 HIS CA C 60.875 0.001 1 350 95 95 HIS CB C 31.280 0.002 1 351 95 95 HIS N N 118.826 0.009 1 352 96 96 TYR H H 7.744 0.001 1 353 96 96 TYR CA C 61.191 0.023 1 354 96 96 TYR CB C 36.964 0.002 1 355 96 96 TYR N N 117.276 0.004 1 356 97 97 LYS H H 7.756 0.001 1 357 97 97 LYS CA C 58.809 0.002 1 358 97 97 LYS CB C 33.204 0.002 1 359 97 97 LYS N N 119.141 0.006 1 360 98 98 LYS H H 7.000 0.001 1 361 98 98 LYS CA C 56.608 0.007 1 362 98 98 LYS CB C 34.412 0.003 1 363 98 98 LYS N N 116.153 0.004 1 364 99 99 ASN H H 7.624 0.0 1 365 99 99 ASN CA C 50.638 . 1 366 99 99 ASN CB C 40.902 . 1 367 99 99 ASN N N 118.341 0.004 1 368 100 100 PRO CA C 62.932 . 1 369 100 100 PRO CB C 32.544 . 1 370 101 101 MET H H 8.713 0.001 1 371 101 101 MET CA C 55.231 0.002 1 372 101 101 MET CB C 35.062 0.001 1 373 101 101 MET N N 121.307 0.004 1 374 102 102 VAL H H 8.249 0.001 1 375 102 102 VAL CA C 62.069 0.0 1 376 102 102 VAL CB C 32.663 0.002 1 377 102 102 VAL N N 123.194 0.007 1 378 103 103 GLU H H 8.696 0.002 1 379 103 103 GLU CA C 56.676 0.009 1 380 103 103 GLU CB C 30.612 0.003 1 381 103 103 GLU N N 126.174 0.004 1 382 104 104 THR H H 8.298 0.002 1 383 104 104 THR CA C 64.454 0.001 1 384 104 104 THR CB C 69.504 0.004 1 385 104 104 THR N N 115.772 0.015 1 386 105 105 LEU H H 8.356 0.003 1 387 105 105 LEU CA C 55.899 0.003 1 388 105 105 LEU CB C 41.184 0.006 1 389 105 105 LEU N N 120.589 0.01 1 390 106 106 GLY H H 8.308 0.001 1 391 106 106 GLY CA C 45.558 0.002 1 392 106 106 GLY N N 107.918 0.003 1 393 107 107 THR H H 7.848 0.001 1 394 107 107 THR CA C 62.079 0.0 1 395 107 107 THR CB C 69.913 0.0 1 396 107 107 THR N N 115.365 0.003 1 397 108 108 VAL H H 8.369 0.001 1 398 108 108 VAL CA C 61.820 0.033 1 399 108 108 VAL CB C 33.131 0.005 1 400 108 108 VAL N N 123.018 0.007 1 401 109 109 LEU H H 8.917 0.001 1 402 109 109 LEU CA C 53.824 0.004 1 403 109 109 LEU CB C 43.739 0.003 1 404 109 109 LEU N N 128.092 0.002 1 405 110 110 GLN H H 7.979 0.001 1 406 110 110 GLN CA C 54.671 0.003 1 407 110 110 GLN CB C 31.110 0.003 1 408 110 110 GLN N N 122.393 0.005 1 409 111 111 LEU H H 8.463 0.002 1 410 111 111 LEU CA C 54.759 0.069 1 411 111 111 LEU CB C 40.439 0.003 1 412 111 111 LEU N N 124.557 0.007 1 413 112 112 LYS H H 9.119 0.001 1 414 112 112 LYS CA C 57.113 0.002 1 415 112 112 LYS CB C 33.290 0.003 1 416 112 112 LYS N N 121.881 0.003 1 417 113 113 GLN H H 7.543 0.001 1 418 113 113 GLN CA C 53.349 . 1 419 113 113 GLN CB C 29.207 . 1 420 113 113 GLN N N 115.813 0.006 1 421 114 114 PRO CA C 61.619 . 1 422 114 114 PRO CB C 32.824 . 1 423 115 115 LEU H H 8.609 0.001 1 424 115 115 LEU CA C 54.034 0.004 1 425 115 115 LEU CB C 41.662 0.002 1 426 115 115 LEU N N 125.758 0.003 1 427 116 116 ASN H H 8.511 0.002 1 428 116 116 ASN CA C 52.955 0.002 1 429 116 116 ASN CB C 39.649 0.007 1 430 116 116 ASN N N 124.925 0.011 1 431 117 117 THR H H 8.561 0.002 1 432 117 117 THR CA C 61.552 0.005 1 433 117 117 THR CB C 69.763 0.001 1 434 117 117 THR N N 113.737 0.006 1 435 118 118 THR H H 8.246 0.001 1 436 118 118 THR CA C 61.839 0.024 1 437 118 118 THR CB C 69.751 0.012 1 438 118 118 THR N N 115.197 0.003 1 439 119 119 ARG H H 7.890 0.001 1 440 119 119 ARG CA C 57.601 . 1 441 119 119 ARG CB C 31.504 . 1 442 119 119 ARG N N 128.214 0.003 1 stop_ save_