data_28072 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonances of the cSH2 domain of SHP2 in complex with the ITIM of PD-1 ; _BMRB_accession_number 28072 _BMRB_flat_file_name bmr28072.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" 107 "13C chemical shifts" 222 "15N chemical shifts" 107 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' 28071 'tandem SH2 domain of SHP2' 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 domain of SHP2 in complex with the ITIM of PD-1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cSH2 $cSH2 ITIM $ITIM 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_ save_ITIM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ITIM _Molecular_mass 1396.34276 _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence ; FSVDXGELDFQ ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 SER 3 VAL 4 ASP 5 PTR 6 GLY 7 GLU 8 LEU 9 ASP 10 PHE 11 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PTR _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common O-PHOSPHOTYROSINE _BMRB_code PTR _PDB_code PTR _Standard_residue_derivative . _Molecular_mass 261.168 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HO2P HO2P H . 0 . ? HO3P HO3P H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HO2P ? ? SING O3P HO3P ? ? stop_ 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-ITIM_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cSH2 0.8 mM '[U-13C; U-15N]' MES 100.0 mM 'natural abundance' NaCl 150.0 mM 'natural abundance' TCEP 3.0 mM 'natural abundance' $ITIM 1.6 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_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $cSH2-ITIM_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $cSH2-ITIM_1 save_ save_cSH2-ITIM-HNCOCACB_(H[N[co[{CA|ca[C]}]]])_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'cSH2-ITIM-HNCOCACB (H[N[co[{CA|ca[C]}]]])' _Sample_label $cSH2-ITIM_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 '2D 1H-15N HSQC/HMQC' '3D HNCACB' 'cSH2-ITIM-HNCOCACB (H[N[co[{CA|ca[C]}]]])' stop_ loop_ _Sample_label $cSH2-ITIM_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 63.267 . 1 2 2 2 PRO CB C 32.336 . 1 3 3 3 MET H H 8.524 0.002 1 4 3 3 MET CA C 55.429 0.006 1 5 3 3 MET CB C 32.887 0.008 1 6 3 3 MET N N 120.370 0.006 1 7 4 4 ALA H H 8.298 0.002 1 8 4 4 ALA CA C 52.339 0.001 1 9 4 4 ALA CB C 19.410 0.001 1 10 4 4 ALA N N 125.400 0.008 1 11 5 5 ASP H H 8.354 0.002 1 12 5 5 ASP CA C 52.101 . 1 13 5 5 ASP CB C 41.225 . 1 14 5 5 ASP N N 121.417 0.003 1 15 6 6 PRO CA C 63.998 . 1 16 6 6 PRO CB C 31.561 . 1 17 7 7 THR H H 7.541 0.002 1 18 7 7 THR CA C 62.480 0.004 1 19 7 7 THR CB C 68.679 0.006 1 20 7 7 THR N N 110.097 0.005 1 21 8 8 SER H H 7.945 0.002 1 22 8 8 SER CA C 58.532 0.008 1 23 8 8 SER CB C 63.780 0.007 1 24 8 8 SER N N 117.107 0.005 1 25 9 9 GLU H H 7.665 0.002 1 26 9 9 GLU CA C 55.617 0.006 1 27 9 9 GLU CB C 28.094 0.006 1 28 9 9 GLU N N 122.006 0.006 1 29 10 10 ARG H H 8.826 0.002 1 30 10 10 ARG CA C 57.502 0.003 1 31 10 10 ARG CB C 29.717 0.006 1 32 10 10 ARG N N 120.206 0.017 1 33 11 11 TRP H H 6.371 0.002 1 34 11 11 TRP CA C 54.314 0.001 1 35 11 11 TRP CB C 29.515 0.029 1 36 11 11 TRP N N 109.584 0.007 1 37 12 12 PHE H H 7.715 0.004 1 38 12 12 PHE CA C 57.813 0.002 1 39 12 12 PHE CB C 39.422 0.004 1 40 12 12 PHE N N 123.618 0.012 1 41 13 13 HIS H H 9.199 0.003 1 42 13 13 HIS CA C 56.471 . 1 43 13 13 HIS CB C 33.775 . 1 44 13 13 HIS N N 126.284 0.01 1 45 14 14 GLY CA C 47.744 . 1 46 15 15 HIS H H 8.797 0.005 1 47 15 15 HIS CA C 56.520 0.008 1 48 15 15 HIS CB C 28.124 0.013 1 49 15 15 HIS N N 126.845 0.015 1 50 16 16 LEU H H 7.768 0.002 1 51 16 16 LEU CA C 54.690 0.012 1 52 16 16 LEU CB C 45.048 0.0 1 53 16 16 LEU N N 129.361 0.006 1 54 17 17 SER H H 8.895 0.002 1 55 17 17 SER CA C 57.566 0.011 1 56 17 17 SER CB C 65.483 0.003 1 57 17 17 SER N N 123.162 0.006 1 58 18 18 GLY H H 10.156 0.003 1 59 18 18 GLY CA C 48.022 0.012 1 60 18 18 GLY N N 110.887 0.025 1 61 19 19 LYS H H 8.471 0.003 1 62 19 19 LYS CA C 58.699 0.008 1 63 19 19 LYS CB C 31.963 0.005 1 64 19 19 LYS N N 121.125 0.008 1 65 20 20 GLU H H 7.823 0.002 1 66 20 20 GLU CA C 59.193 0.001 1 67 20 20 GLU CB C 29.664 0.009 1 68 20 20 GLU N N 120.794 0.004 1 69 21 21 ALA H H 8.823 0.002 1 70 21 21 ALA CA C 55.233 0.004 1 71 21 21 ALA CB C 18.351 0.005 1 72 21 21 ALA N N 122.117 0.009 1 73 22 22 GLU H H 8.470 0.002 1 74 22 22 GLU CA C 60.355 0.012 1 75 22 22 GLU CB C 28.936 0.003 1 76 22 22 GLU N N 116.777 0.008 1 77 23 23 LYS H H 7.812 0.002 1 78 23 23 LYS CA C 60.039 0.021 1 79 23 23 LYS CB C 32.486 0.002 1 80 23 23 LYS N N 122.670 0.008 1 81 24 24 LEU H H 8.002 0.001 1 82 24 24 LEU CA C 58.265 0.001 1 83 24 24 LEU CB C 42.827 0.011 1 84 24 24 LEU N N 119.080 0.006 1 85 25 25 LEU H H 8.416 0.002 1 86 25 25 LEU CA C 57.949 0.028 1 87 25 25 LEU CB C 42.564 0.032 1 88 25 25 LEU N N 116.505 0.007 1 89 26 26 THR H H 8.179 0.003 1 90 26 26 THR CA C 66.358 0.002 1 91 26 26 THR CB C 68.817 0.005 1 92 26 26 THR N N 115.387 0.005 1 93 27 27 GLU H H 8.293 0.001 1 94 27 27 GLU CA C 59.064 0.01 1 95 27 27 GLU CB C 30.645 0.004 1 96 27 27 GLU N N 119.298 0.001 1 97 28 28 LYS H H 8.334 0.003 1 98 28 28 LYS CA C 55.534 0.002 1 99 28 28 LYS CB C 34.321 0.012 1 100 28 28 LYS N N 113.751 0.006 1 101 29 29 GLY H H 7.119 0.003 1 102 29 29 GLY CA C 43.918 0.006 1 103 29 29 GLY N N 106.725 0.003 1 104 30 30 LYS H H 8.513 0.002 1 105 30 30 LYS CA C 54.088 0.015 1 106 30 30 LYS CB C 35.728 0.001 1 107 30 30 LYS N N 115.818 0.003 1 108 31 31 HIS H H 9.048 0.002 1 109 31 31 HIS CA C 60.708 0.008 1 110 31 31 HIS CB C 30.747 0.009 1 111 31 31 HIS N N 121.072 0.008 1 112 32 32 GLY H H 8.536 0.002 1 113 32 32 GLY CA C 45.043 0.004 1 114 32 32 GLY N N 116.231 0.004 1 115 33 33 SER H H 8.695 0.002 1 116 33 33 SER CA C 60.271 0.007 1 117 33 33 SER CB C 63.400 0.018 1 118 33 33 SER N N 120.587 0.002 1 119 34 34 PHE H H 7.601 0.003 1 120 34 34 PHE CA C 55.083 0.005 1 121 34 34 PHE CB C 44.333 0.002 1 122 34 34 PHE N N 116.867 0.007 1 123 35 35 LEU H H 9.078 0.002 1 124 35 35 LEU CA C 54.147 0.002 1 125 35 35 LEU CB C 44.879 0.027 1 126 35 35 LEU N N 115.268 0.005 1 127 36 36 VAL H H 9.369 0.003 1 128 36 36 VAL CA C 60.513 0.005 1 129 36 36 VAL CB C 34.620 0.032 1 130 36 36 VAL N N 120.014 0.008 1 131 37 37 ARG H H 9.496 0.002 1 132 37 37 ARG CA C 53.028 0.004 1 133 37 37 ARG CB C 34.363 0.038 1 134 37 37 ARG N N 123.665 0.009 1 135 38 38 GLU H H 8.737 0.003 1 136 38 38 GLU CA C 57.300 0.002 1 137 38 38 GLU CB C 30.643 0.001 1 138 38 38 GLU N N 120.360 0.009 1 139 39 39 SER H H 7.849 0.002 1 140 39 39 SER CA C 57.548 0.033 1 141 39 39 SER CB C 63.278 0.0 1 142 39 39 SER N N 115.492 0.008 1 143 40 40 GLN H H 10.152 0.003 1 144 40 40 GLN CA C 57.422 0.036 1 145 40 40 GLN CB C 28.615 0.01 1 146 40 40 GLN N N 128.593 0.009 1 147 41 41 SER H H 9.557 0.004 1 148 41 41 SER CA C 60.703 0.008 1 149 41 41 SER CB C 63.759 0.004 1 150 41 41 SER N N 117.462 0.007 1 151 42 42 HIS H H 8.316 0.003 1 152 42 42 HIS CA C 53.182 . 1 153 42 42 HIS CB C 28.918 . 1 154 42 42 HIS N N 124.236 0.006 1 155 43 43 PRO CA C 64.304 . 1 156 43 43 PRO CB C 31.482 . 1 157 44 44 GLY H H 8.921 0.003 1 158 44 44 GLY CA C 45.251 0.001 1 159 44 44 GLY N N 116.207 0.016 1 160 45 45 ASP H H 7.994 0.001 1 161 45 45 ASP CA C 53.525 0.002 1 162 45 45 ASP CB C 42.089 0.009 1 163 45 45 ASP N N 119.064 0.005 1 164 46 46 PHE H H 9.206 0.002 1 165 46 46 PHE CA C 57.126 0.008 1 166 46 46 PHE CB C 43.773 0.002 1 167 46 46 PHE N N 117.889 0.015 1 168 47 47 VAL H H 9.567 0.003 1 169 47 47 VAL CA C 61.257 0.001 1 170 47 47 VAL CB C 37.184 0.039 1 171 47 47 VAL N N 118.167 0.005 1 172 48 48 LEU H H 9.418 0.002 1 173 48 48 LEU CA C 53.525 0.003 1 174 48 48 LEU CB C 44.548 0.022 1 175 48 48 LEU N N 129.431 0.007 1 176 49 49 SER H H 9.144 0.002 1 177 49 49 SER CA C 59.096 0.01 1 178 49 49 SER CB C 64.638 0.011 1 179 49 49 SER N N 125.470 0.006 1 180 50 50 VAL H H 8.888 0.003 1 181 50 50 VAL CA C 59.743 0.003 1 182 50 50 VAL CB C 35.997 0.009 1 183 50 50 VAL N N 122.799 0.015 1 184 51 51 ARG H H 9.069 0.002 1 185 51 51 ARG CA C 55.003 0.004 1 186 51 51 ARG CB C 31.943 0.008 1 187 51 51 ARG N N 128.697 0.006 1 188 52 52 THR H H 8.969 0.004 1 189 52 52 THR CA C 61.014 . 1 190 52 52 THR CB C 70.583 . 1 191 52 52 THR N N 122.501 0.01 1 192 53 53 GLY CA C 45.010 . 1 193 54 54 ASP H H 8.383 0.002 1 194 54 54 ASP CA C 54.046 0.005 1 195 54 54 ASP CB C 42.383 0.01 1 196 54 54 ASP N N 120.683 0.003 1 197 55 55 ASP H H 8.546 0.002 1 198 55 55 ASP CA C 54.907 0.009 1 199 55 55 ASP CB C 41.065 0.005 1 200 55 55 ASP N N 120.722 0.003 1 201 56 56 LYS H H 8.368 0.002 1 202 56 56 LYS CA C 56.339 0.003 1 203 56 56 LYS CB C 32.689 0.001 1 204 56 56 LYS N N 120.322 0.004 1 205 57 57 GLY H H 8.290 0.002 1 206 57 57 GLY CA C 45.571 0.002 1 207 57 57 GLY N N 109.301 0.004 1 208 58 58 GLU H H 8.482 0.002 1 209 58 58 GLU CA C 56.954 0.005 1 210 58 58 GLU CB C 30.208 0.002 1 211 58 58 GLU N N 120.654 0.006 1 212 59 59 SER H H 8.372 0.002 1 213 59 59 SER CA C 58.382 . 1 214 59 59 SER CB C 63.886 . 1 215 59 59 SER N N 115.568 0.006 1 216 60 60 ASN CA C 53.762 . 1 217 60 60 ASN CB C 38.759 . 1 218 61 61 ASP H H 8.269 0.002 1 219 61 61 ASP CA C 54.493 0.0 1 220 61 61 ASP CB C 41.022 0.001 1 221 61 61 ASP N N 119.235 0.009 1 222 62 62 GLY H H 8.267 0.002 1 223 62 62 GLY CA C 45.659 0.004 1 224 62 62 GLY N N 108.545 0.003 1 225 63 63 LYS H H 8.032 0.002 1 226 63 63 LYS CA C 56.019 0.001 1 227 63 63 LYS CB C 33.313 0.001 1 228 63 63 LYS N N 120.532 0.006 1 229 64 64 SER H H 8.305 0.002 1 230 64 64 SER CA C 58.289 0.001 1 231 64 64 SER CB C 64.390 0.001 1 232 64 64 SER N N 117.308 0.004 1 233 65 65 LYS H H 8.702 0.002 1 234 65 65 LYS CA C 55.875 0.014 1 235 65 65 LYS CB C 34.717 0.001 1 236 65 65 LYS N N 123.084 0.006 1 237 66 66 VAL H H 8.266 0.002 1 238 66 66 VAL CA C 60.693 0.011 1 239 66 66 VAL CB C 34.491 0.026 1 240 66 66 VAL N N 122.406 0.003 1 241 67 67 THR H H 8.779 0.003 1 242 67 67 THR CA C 61.594 0.008 1 243 67 67 THR CB C 70.303 0.005 1 244 67 67 THR N N 124.705 0.007 1 245 68 68 HIS H H 8.891 0.002 1 246 68 68 HIS CA C 54.482 0.007 1 247 68 68 HIS CB C 32.872 0.006 1 248 68 68 HIS N N 126.418 0.006 1 249 69 69 VAL H H 9.526 0.002 1 250 69 69 VAL CA C 61.225 0.006 1 251 69 69 VAL CB C 34.656 0.027 1 252 69 69 VAL N N 124.922 0.007 1 253 70 70 MET H H 9.078 0.002 1 254 70 70 MET CA C 56.042 0.011 1 255 70 70 MET CB C 32.191 0.036 1 256 70 70 MET N N 127.548 0.022 1 257 71 71 ILE H H 9.262 0.003 1 258 71 71 ILE CA C 59.754 0.009 1 259 71 71 ILE CB C 39.916 0.01 1 260 71 71 ILE N N 126.232 0.015 1 261 72 72 ARG H H 8.727 0.002 1 262 72 72 ARG CA C 55.713 0.009 1 263 72 72 ARG CB C 31.399 0.01 1 264 72 72 ARG N N 127.013 0.011 1 265 73 73 CYS H H 8.812 0.002 1 266 73 73 CYS CA C 57.182 0.007 1 267 73 73 CYS CB C 28.034 0.003 1 268 73 73 CYS N N 124.871 0.008 1 269 74 74 GLN H H 8.650 0.002 1 270 74 74 GLN CA C 54.980 0.005 1 271 74 74 GLN CB C 31.473 0.002 1 272 74 74 GLN N N 127.491 0.005 1 273 75 75 GLU H H 9.332 0.003 1 274 75 75 GLU CA C 57.387 0.01 1 275 75 75 GLU CB C 27.548 0.004 1 276 75 75 GLU N N 125.045 0.011 1 277 76 76 LEU H H 8.362 0.002 1 278 76 76 LEU CA C 56.636 0.013 1 279 76 76 LEU CB C 39.410 0.009 1 280 76 76 LEU N N 109.182 0.007 1 281 77 77 LYS H H 7.551 0.003 1 282 77 77 LYS CA C 53.978 0.004 1 283 77 77 LYS CB C 36.271 0.008 1 284 77 77 LYS N N 117.972 0.008 1 285 78 78 TYR H H 9.333 0.003 1 286 78 78 TYR CA C 56.915 0.017 1 287 78 78 TYR CB C 42.176 0.019 1 288 78 78 TYR N N 119.662 0.013 1 289 79 79 ASP H H 9.140 0.002 1 290 79 79 ASP CA C 54.271 . 1 291 79 79 ASP CB C 45.268 . 1 292 79 79 ASP N N 119.476 0.007 1 293 81 81 GLY CA C 45.272 . 1 294 82 82 GLY H H 7.682 0.003 1 295 82 82 GLY CA C 43.885 0.016 1 296 82 82 GLY N N 107.358 0.005 1 297 83 83 GLY H H 8.383 0.003 1 298 83 83 GLY CA C 45.168 0.008 1 299 83 83 GLY N N 108.068 0.007 1 300 84 84 GLU H H 8.037 0.003 1 301 84 84 GLU CA C 56.342 0.007 1 302 84 84 GLU CB C 30.351 0.003 1 303 84 84 GLU N N 120.987 0.008 1 304 85 85 ARG H H 7.925 0.002 1 305 85 85 ARG CA C 54.389 0.002 1 306 85 85 ARG CB C 32.859 0.011 1 307 85 85 ARG N N 119.475 0.004 1 308 86 86 PHE H H 9.420 0.002 1 309 86 86 PHE CA C 57.690 0.006 1 310 86 86 PHE CB C 43.880 0.01 1 311 86 86 PHE N N 119.777 0.014 1 312 87 87 ASP H H 10.027 0.003 1 313 87 87 ASP CA C 56.019 0.0 1 314 87 87 ASP CB C 41.817 0.007 1 315 87 87 ASP N N 120.604 0.009 1 316 88 88 SER H H 7.594 0.002 1 317 88 88 SER CA C 56.501 0.007 1 318 88 88 SER CB C 66.591 0.006 1 319 88 88 SER N N 108.826 0.005 1 320 89 89 LEU H H 8.717 0.002 1 321 89 89 LEU CA C 57.192 0.012 1 322 89 89 LEU CB C 42.237 0.001 1 323 89 89 LEU N N 122.287 0.008 1 324 90 90 THR H H 7.965 0.002 1 325 90 90 THR CA C 67.230 0.0 1 326 90 90 THR CB C 68.758 0.007 1 327 90 90 THR N N 114.751 0.011 1 328 91 91 ASP H H 7.768 0.003 1 329 91 91 ASP CA C 57.275 0.002 1 330 91 91 ASP CB C 40.594 0.01 1 331 91 91 ASP N N 121.108 0.004 1 332 92 92 LEU H H 7.013 0.002 1 333 92 92 LEU CA C 59.015 0.003 1 334 92 92 LEU CB C 42.142 0.013 1 335 92 92 LEU N N 122.530 0.003 1 336 93 93 VAL H H 8.055 0.003 1 337 93 93 VAL CA C 67.410 0.005 1 338 93 93 VAL CB C 31.452 0.002 1 339 93 93 VAL N N 120.298 0.023 1 340 94 94 GLU H H 8.249 0.002 1 341 94 94 GLU CA C 59.112 0.001 1 342 94 94 GLU CB C 29.117 0.0 1 343 94 94 GLU N N 116.000 0.011 1 344 95 95 HIS H H 7.721 0.002 1 345 95 95 HIS CA C 60.859 0.012 1 346 95 95 HIS CB C 31.335 0.006 1 347 95 95 HIS N N 118.886 0.016 1 348 96 96 TYR H H 7.846 0.003 1 349 96 96 TYR CA C 61.505 0.005 1 350 96 96 TYR CB C 36.966 0.004 1 351 96 96 TYR N N 117.541 0.009 1 352 97 97 LYS H H 7.972 0.002 1 353 97 97 LYS CA C 59.174 0.001 1 354 97 97 LYS CB C 33.174 0.011 1 355 97 97 LYS N N 120.913 0.011 1 356 98 98 LYS H H 6.893 0.002 1 357 98 98 LYS CA C 57.099 0.012 1 358 98 98 LYS CB C 34.004 0.005 1 359 98 98 LYS N N 116.698 0.01 1 360 99 99 ASN H H 7.571 0.002 1 361 99 99 ASN CA C 50.490 . 1 362 99 99 ASN CB C 40.264 . 1 363 99 99 ASN N N 118.106 0.018 1 364 100 100 PRO CA C 63.416 . 1 365 100 100 PRO CB C 32.421 . 1 366 101 101 MET H H 8.742 0.002 1 367 101 101 MET CA C 55.714 0.004 1 368 101 101 MET CB C 35.986 0.001 1 369 101 101 MET N N 121.507 0.01 1 370 102 102 VAL H H 8.521 0.003 1 371 102 102 VAL CA C 61.236 0.004 1 372 102 102 VAL CB C 34.198 0.021 1 373 102 102 VAL N N 121.419 0.012 1 374 103 103 GLU H H 8.659 0.002 1 375 103 103 GLU CA C 56.273 0.022 1 376 103 103 GLU CB C 31.362 0.006 1 377 103 103 GLU N N 125.175 0.02 1 378 104 104 THR H H 8.621 0.004 1 379 104 104 THR CA C 65.853 . 1 380 104 104 THR CB C 68.776 . 1 381 104 104 THR N N 116.462 0.018 1 382 105 105 LEU CA C 55.896 . 1 383 105 105 LEU CB C 41.260 . 1 384 106 106 GLY H H 8.140 0.003 1 385 106 106 GLY CA C 45.276 0.005 1 386 106 106 GLY N N 106.918 0.008 1 387 107 107 THR H H 7.691 0.003 1 388 107 107 THR CA C 63.015 0.022 1 389 107 107 THR CB C 69.251 0.009 1 390 107 107 THR N N 116.410 0.046 1 391 108 108 VAL H H 8.557 0.003 1 392 108 108 VAL CA C 62.367 0.012 1 393 108 108 VAL CB C 32.633 0.084 1 394 108 108 VAL N N 125.819 0.019 1 395 109 109 LEU H H 9.041 0.004 1 396 109 109 LEU CA C 53.242 0.01 1 397 109 109 LEU CB C 41.032 0.035 1 398 109 109 LEU N N 130.078 0.011 1 399 110 110 GLN H H 7.593 0.002 1 400 110 110 GLN CA C 55.258 0.002 1 401 110 110 GLN CB C 30.436 0.004 1 402 110 110 GLN N N 122.077 0.003 1 403 111 111 LEU H H 8.653 0.003 1 404 111 111 LEU CA C 53.723 0.001 1 405 111 111 LEU CB C 39.958 0.002 1 406 111 111 LEU N N 124.164 0.011 1 407 112 112 LYS H H 9.318 0.002 1 408 112 112 LYS CA C 57.522 0.0 1 409 112 112 LYS CB C 33.439 0.006 1 410 112 112 LYS N N 122.998 0.011 1 411 113 113 GLN H H 7.562 0.002 1 412 113 113 GLN CA C 53.437 . 1 413 113 113 GLN CB C 28.812 . 1 414 113 113 GLN N N 114.791 0.01 1 415 114 114 PRO CA C 61.536 . 1 416 114 114 PRO CB C 32.896 . 1 417 115 115 LEU H H 8.576 0.002 1 418 115 115 LEU CA C 54.035 0.009 1 419 115 115 LEU CB C 41.691 0.008 1 420 115 115 LEU N N 125.675 0.01 1 421 116 116 ASN H H 8.530 0.003 1 422 116 116 ASN CA C 52.985 0.01 1 423 116 116 ASN CB C 39.691 0.003 1 424 116 116 ASN N N 125.089 0.012 1 425 117 117 THR H H 8.534 0.002 1 426 117 117 THR CA C 61.543 0.003 1 427 117 117 THR CB C 69.765 0.0 1 428 117 117 THR N N 113.626 0.01 1 429 118 118 THR H H 8.247 0.002 1 430 118 118 THR CA C 61.804 0.027 1 431 118 118 THR CB C 69.751 0.011 1 432 118 118 THR N N 115.158 0.003 1 433 119 119 ARG H H 7.883 0.002 1 434 119 119 ARG CA C 57.633 . 1 435 119 119 ARG CB C 31.495 . 1 436 119 119 ARG N N 128.205 0.006 1 stop_ save_