data_28076 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonances of the tSH2 domain in complex with the bidentate ITIM-ITSM peptide of PD-1. ITSM-bound state. ; _BMRB_accession_number 28076 _BMRB_flat_file_name bmr28076.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 ; The tandem SH2 domain of SHP2 interacts with the bidentate ITIM-ITSM phosphopeptide creating a heterogeneous mixture of bound states. While cSH2 is always bound to ITSM, nSH2 can be bound to ITIM or to ITSM, depending on the ratio of peptide to protein. Here, the resonances of the state in which nSH2 is bound to ITSM are reported. ; 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" 193 "13C chemical shifts" 581 "15N chemical shifts" 193 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' 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' 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 'tSH2 domain in complex with the bidentate ITIM-ITSM peptide of PD-1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Tandem $Tandem ITIM-ITSM $ITIM-ITSM stop_ _System_molecular_weight 24912.9987 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details ; The term "ITSM-bound state" refers to the fact the assignments correspond to the state in which the nSH2 of tSH2 is bound to the ITSM part of this peptide, i.e. -EQTE(pY)ATIVFP. ; save_ ######################## # Monomeric polymers # ######################## save_Tandem _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Tandem _Molecular_mass 24912.9987 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 222 _Mol_residue_sequence ; GPMASRRWFHPNITGVEAEN LLLTRGVDGSFLARPSKSNP GDFTLSVRRNGAVTHIKIQN TGDYYDLYGGEKFATLAELV QYYMEHHGQLKEKNGDVIEL KYPLNCADPTSERWFHGHLS GKEAEKLLTEKGKHGSFLVR ESQSHPGDFVLSVRTGDDKG ESNDGKSKVTHVMIRCQELK YDVGGGERFDSLTDLVEHYK KNPMVETLGTVLQLKQPLNT TR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 MET 4 ALA 5 SER 6 ARG 7 ARG 8 TRP 9 PHE 10 HIS 11 PRO 12 ASN 13 ILE 14 THR 15 GLY 16 VAL 17 GLU 18 ALA 19 GLU 20 ASN 21 LEU 22 LEU 23 LEU 24 THR 25 ARG 26 GLY 27 VAL 28 ASP 29 GLY 30 SER 31 PHE 32 LEU 33 ALA 34 ARG 35 PRO 36 SER 37 LYS 38 SER 39 ASN 40 PRO 41 GLY 42 ASP 43 PHE 44 THR 45 LEU 46 SER 47 VAL 48 ARG 49 ARG 50 ASN 51 GLY 52 ALA 53 VAL 54 THR 55 HIS 56 ILE 57 LYS 58 ILE 59 GLN 60 ASN 61 THR 62 GLY 63 ASP 64 TYR 65 TYR 66 ASP 67 LEU 68 TYR 69 GLY 70 GLY 71 GLU 72 LYS 73 PHE 74 ALA 75 THR 76 LEU 77 ALA 78 GLU 79 LEU 80 VAL 81 GLN 82 TYR 83 TYR 84 MET 85 GLU 86 HIS 87 HIS 88 GLY 89 GLN 90 LEU 91 LYS 92 GLU 93 LYS 94 ASN 95 GLY 96 ASP 97 VAL 98 ILE 99 GLU 100 LEU 101 LYS 102 TYR 103 PRO 104 LEU 105 ASN 106 CYS 107 ALA 108 ASP 109 PRO 110 THR 111 SER 112 GLU 113 ARG 114 TRP 115 PHE 116 HIS 117 GLY 118 HIS 119 LEU 120 SER 121 GLY 122 LYS 123 GLU 124 ALA 125 GLU 126 LYS 127 LEU 128 LEU 129 THR 130 GLU 131 LYS 132 GLY 133 LYS 134 HIS 135 GLY 136 SER 137 PHE 138 LEU 139 VAL 140 ARG 141 GLU 142 SER 143 GLN 144 SER 145 HIS 146 PRO 147 GLY 148 ASP 149 PHE 150 VAL 151 LEU 152 SER 153 VAL 154 ARG 155 THR 156 GLY 157 ASP 158 ASP 159 LYS 160 GLY 161 GLU 162 SER 163 ASN 164 ASP 165 GLY 166 LYS 167 SER 168 LYS 169 VAL 170 THR 171 HIS 172 VAL 173 MET 174 ILE 175 ARG 176 CYS 177 GLN 178 GLU 179 LEU 180 LYS 181 TYR 182 ASP 183 VAL 184 GLY 185 GLY 186 GLY 187 GLU 188 ARG 189 PHE 190 ASP 191 SER 192 LEU 193 THR 194 ASP 195 LEU 196 VAL 197 GLU 198 HIS 199 TYR 200 LYS 201 LYS 202 ASN 203 PRO 204 MET 205 VAL 206 GLU 207 THR 208 LEU 209 GLY 210 THR 211 VAL 212 LEU 213 GLN 214 LEU 215 LYS 216 GLN 217 PRO 218 LEU 219 ASN 220 THR 221 THR 222 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_ITIM-ITSM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ITIM-ITSM _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 24 _Mol_residue_sequence ; FSVDXGELDFQXXEQTEXAT IVFP ; 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 12 P4K 13 P4K 14 GLU 15 GLN 16 THR 17 GLU 18 PTR 19 ALA 20 THR 21 ILE 22 VAL 23 PHE 24 PRO 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_ save_chem_comp_P4K _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'polyethylene glycol' _BMRB_code P4K _PDB_code P4K _Standard_residue_derivative . _Molecular_mass 662.804 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O1 O1 O . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? O3 O3 O . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O4 O4 O . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? O5 O5 O . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? O6 O6 O . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? O7 O7 O . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? O8 O8 O . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? O10 O10 O . 0 . ? O11 O11 O . 0 . ? O12 O12 O . 0 . ? O13 O13 O . 0 . ? O14 O14 O . 0 . ? O15 O15 O . 0 . ? O9 O9 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H29 H29 H . 0 . ? H30 H30 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H34 H34 H . 0 . ? H35 H35 H . 0 . ? H36 H36 H . 0 . ? H37 H37 H . 0 . ? H38 H38 H . 0 . ? H39 H39 H . 0 . ? H40 H40 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H43 H43 H . 0 . ? H44 H44 H . 0 . ? H45 H45 H . 0 . ? H46 H46 H . 0 . ? H47 H47 H . 0 . ? H48 H48 H . 0 . ? H49 H49 H . 0 . ? H50 H50 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H53 H53 H . 0 . ? H54 H54 H . 0 . ? H55 H55 H . 0 . ? H56 H56 H . 0 . ? H57 H57 H . 0 . ? H58 H58 H . 0 . ? H59 H59 H . 0 . ? H60 H60 H . 0 . ? H61 H61 H . 0 . ? H62 H62 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 O1 C1 ? ? SING O4 C6 ? ? SING O4 C7 ? ? SING C5 C6 ? ? SING C5 O3 ? ? SING C1 C2 ? ? SING C7 C8 ? ? SING O3 C4 ? ? SING C2 O2 ? ? SING C4 C3 ? ? SING O2 C3 ? ? SING C8 O5 ? ? SING O5 C9 ? ? SING C9 C10 ? ? SING C10 O6 ? ? SING O6 C11 ? ? SING C11 C12 ? ? SING O7 C12 ? ? SING O7 C13 ? ? SING C13 C14 ? ? SING C14 O8 ? ? SING O8 C15 ? ? SING C15 C16 ? ? SING C16 O9 ? ? SING O9 C17 ? ? SING C17 C18 ? ? SING C30 C29 ? ? SING O15 C28 ? ? SING O15 C29 ? ? SING C28 C27 ? ? SING C18 O10 ? ? SING O10 C19 ? ? SING C27 O14 ? ? SING C19 C20 ? ? SING C23 O12 ? ? SING C23 C24 ? ? SING C22 O12 ? ? SING C22 C21 ? ? SING O14 C26 ? ? SING O13 C24 ? ? SING O13 C25 ? ? SING O11 C21 ? ? SING O11 C20 ? ? SING C26 C25 ? ? SING O1 H1 ? ? SING C1 H2 ? ? SING C1 H3 ? ? SING C2 H4 ? ? SING C2 H5 ? ? SING C3 H6 ? ? SING C3 H7 ? ? SING C4 H8 ? ? SING C4 H9 ? ? SING C5 H10 ? ? SING C5 H11 ? ? SING C6 H12 ? ? SING C6 H13 ? ? SING C7 H14 ? ? SING C7 H15 ? ? SING C8 H16 ? ? SING C8 H17 ? ? SING C9 H18 ? ? SING C9 H19 ? ? SING C10 H20 ? ? SING C10 H21 ? ? SING C11 H22 ? ? SING C11 H23 ? ? SING C12 H24 ? ? SING C12 H25 ? ? SING C13 H26 ? ? SING C13 H27 ? ? SING C14 H28 ? ? SING C14 H29 ? ? SING C15 H30 ? ? SING C15 H31 ? ? SING C16 H32 ? ? SING C16 H33 ? ? SING C17 H34 ? ? SING C17 H35 ? ? SING C18 H36 ? ? SING C18 H37 ? ? SING C19 H38 ? ? SING C19 H39 ? ? SING C20 H40 ? ? SING C20 H41 ? ? SING C21 H42 ? ? SING C21 H43 ? ? SING C22 H44 ? ? SING C22 H45 ? ? SING C23 H46 ? ? SING C23 H47 ? ? SING C24 H48 ? ? SING C24 H49 ? ? SING C25 H50 ? ? SING C25 H51 ? ? SING C26 H52 ? ? SING C26 H53 ? ? SING C27 H54 ? ? SING C27 H55 ? ? SING C28 H56 ? ? SING C28 H57 ? ? SING C29 H58 ? ? SING C29 H59 ? ? SING C30 H60 ? ? SING C30 H61 ? ? SING C30 H62 ? ? 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 $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_ITIM-ITSM_1 _Saveframe_category sample _Sample_type solution _Details 'peptide in 1.5-fold excess' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tandem 0.50 mM '[U-13C; U-15N; U-2H]' $ITIM-ITSM 0.75 mM 'natural abundance' MES 100.00 mM 'natural abundance' NaCl 150.00 mM 'natural abundance' TCEP 3.00 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_ save_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $tSH2_ITIM-ITSM_1 save_ save_2D_1H-15N_HSQC/HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $tSH2_ITIM-ITSM_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $tSH2_ITIM-ITSM_1 save_ save_tandem-pep8-HN(COCA)CB_(H[N[co[{CA|ca[C]}]]])_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'tandem-pep8-HN(COCA)CB (H[N[co[{CA|ca[C]}]]])' _Sample_label $tSH2_ITIM-ITSM_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $tSH2_ITIM-ITSM_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 '3D HNCO' '2D 1H-15N HSQC/HMQC' '3D HN(CO)CA' 'tandem-pep8-HN(COCA)CB (H[N[co[{CA|ca[C]}]]])' '3D HNCACB' stop_ loop_ _Sample_label $tSH2_ITIM-ITSM_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 2 2 PRO C C 177.138 . 1 2 2 2 PRO CA C 62.893 . 1 3 2 2 PRO CB C 31.480 . 1 4 3 3 MET H H 8.549 0.004 1 5 3 3 MET C C 176.405 . 1 6 3 3 MET CA C 55.398 0.047 1 7 3 3 MET CB C 32.016 0.038 1 8 3 3 MET N N 120.999 0.032 1 9 4 4 ALA H H 8.176 0.003 1 10 4 4 ALA C C 177.636 . 1 11 4 4 ALA CA C 52.572 0.033 1 12 4 4 ALA CB C 18.386 0.039 1 13 4 4 ALA N N 125.612 0.025 1 14 5 5 SER H H 7.892 0.002 1 15 5 5 SER C C 174.682 . 1 16 5 5 SER CA C 58.440 0.043 1 17 5 5 SER N N 114.564 0.042 1 18 6 6 ARG H H 8.148 0.001 1 19 6 6 ARG C C 176.420 . 1 20 6 6 ARG CA C 55.013 . 1 21 6 6 ARG N N 122.035 0.035 1 22 7 7 ARG H H 8.195 0.004 1 23 7 7 ARG C C 174.994 . 1 24 7 7 ARG CA C 57.397 0.015 1 25 7 7 ARG CB C 28.806 . 1 26 7 7 ARG N N 119.483 0.027 1 27 8 8 TRP H H 6.334 0.005 1 28 8 8 TRP C C 175.119 . 1 29 8 8 TRP CA C 54.468 0.033 1 30 8 8 TRP N N 111.411 0.03 1 31 9 9 PHE H H 7.656 0.003 1 32 9 9 PHE C C 173.486 . 1 33 9 9 PHE CA C 56.799 0.055 1 34 9 9 PHE CB C 38.639 0.024 1 35 9 9 PHE N N 124.644 0.019 1 36 10 10 HIS H H 8.643 0.002 1 37 10 10 HIS CA C 52.115 . 1 38 10 10 HIS CB C 32.655 . 1 39 10 10 HIS N N 130.168 0.033 1 40 11 11 PRO C C 178.194 . 1 41 11 11 PRO CA C 63.121 0.01 1 42 11 11 PRO CB C 32.022 0.042 1 43 12 12 ASN H H 8.427 0.002 1 44 12 12 ASN C C 174.746 . 1 45 12 12 ASN CA C 53.541 0.038 1 46 12 12 ASN N N 113.878 0.021 1 47 13 13 ILE H H 6.715 0.005 1 48 13 13 ILE C C 175.479 . 1 49 13 13 ILE CA C 60.100 0.089 1 50 13 13 ILE CB C 40.709 0.03 1 51 13 13 ILE N N 114.063 0.036 1 52 14 14 THR H H 8.286 0.003 1 53 14 14 THR C C 175.807 . 1 54 14 14 THR CA C 59.912 0.072 1 55 14 14 THR CB C 71.254 . 1 56 14 14 THR N N 113.630 0.015 1 57 15 15 GLY H H 9.302 0.002 1 58 15 15 GLY C C 175.597 . 1 59 15 15 GLY CA C 47.530 0.036 1 60 15 15 GLY N N 110.066 0.03 1 61 16 16 VAL H H 7.844 0.003 1 62 16 16 VAL C C 178.886 . 1 63 16 16 VAL CA C 65.488 0.04 1 64 16 16 VAL CB C 31.009 0.089 1 65 16 16 VAL N N 121.105 0.031 1 66 17 17 GLU H H 7.376 0.004 1 67 17 17 GLU C C 179.737 . 1 68 17 17 GLU CA C 58.716 0.048 1 69 17 17 GLU CB C 29.101 0.046 1 70 17 17 GLU N N 121.318 0.019 1 71 18 18 ALA H H 8.576 0.007 1 72 18 18 ALA C C 178.896 . 1 73 18 18 ALA CA C 54.691 0.048 1 74 18 18 ALA CB C 18.065 0.024 1 75 18 18 ALA N N 121.706 0.058 1 76 19 19 GLU H H 8.205 0.004 1 77 19 19 GLU C C 177.296 . 1 78 19 19 GLU CA C 59.855 0.035 1 79 19 19 GLU CB C 27.698 0.027 1 80 19 19 GLU N N 117.382 0.042 1 81 20 20 ASN H H 7.629 0.004 1 82 20 20 ASN C C 178.688 . 1 83 20 20 ASN CA C 56.673 0.032 1 84 20 20 ASN CB C 38.176 0.042 1 85 20 20 ASN N N 116.572 0.036 1 86 21 21 LEU H H 8.412 0.002 1 87 21 21 LEU C C 179.060 . 1 88 21 21 LEU CA C 57.960 0.056 1 89 21 21 LEU CB C 41.614 0.055 1 90 21 21 LEU N N 122.411 0.025 1 91 22 22 LEU H H 8.230 0.002 1 92 22 22 LEU C C 179.690 . 1 93 22 22 LEU CA C 57.680 0.027 1 94 22 22 LEU CB C 41.447 0.047 1 95 22 22 LEU N N 119.022 0.033 1 96 23 23 LEU H H 8.272 0.003 1 97 23 23 LEU C C 177.959 . 1 98 23 23 LEU CA C 56.489 0.017 1 99 23 23 LEU CB C 40.302 0.019 1 100 23 23 LEU N N 117.583 0.017 1 101 24 24 THR H H 7.668 0.004 1 102 24 24 THR C C 176.373 . 1 103 24 24 THR CA C 63.300 0.06 1 104 24 24 THR CB C 70.014 0.089 1 105 24 24 THR N N 109.831 0.047 1 106 25 25 ARG H H 8.369 0.003 1 107 25 25 ARG C C 176.655 . 1 108 25 25 ARG CA C 55.252 0.057 1 109 25 25 ARG CB C 30.903 0.013 1 110 25 25 ARG N N 119.560 0.019 1 111 26 26 GLY H H 6.957 0.002 1 112 26 26 GLY C C 171.162 . 1 113 26 26 GLY CA C 43.361 0.033 1 114 26 26 GLY N N 107.248 0.02 1 115 27 27 VAL H H 8.876 0.002 1 116 27 27 VAL C C 176.374 . 1 117 27 27 VAL CA C 58.771 . 1 118 27 27 VAL CB C 35.171 0.014 1 119 27 27 VAL N N 110.631 0.025 1 120 28 28 ASP H H 8.861 0.002 1 121 28 28 ASP C C 177.078 . 1 122 28 28 ASP CA C 57.466 0.016 1 123 28 28 ASP CB C 38.441 0.044 1 124 28 28 ASP N N 123.422 0.022 1 125 29 29 GLY H H 8.626 0.002 1 126 29 29 GLY C C 175.881 . 1 127 29 29 GLY CA C 44.470 . 1 128 29 29 GLY N N 113.662 0.029 1 129 30 30 SER H H 9.270 0.0 1 130 30 30 SER C C 172.876 . 1 131 30 30 SER CA C 60.374 0.023 1 132 30 30 SER CB C 64.102 . 1 133 30 30 SER N N 123.015 0.03 1 134 31 31 PHE H H 8.024 0.003 1 135 31 31 PHE C C 170.540 . 1 136 31 31 PHE CA C 55.508 0.022 1 137 31 31 PHE CB C 43.354 0.019 1 138 31 31 PHE N N 117.230 0.024 1 139 32 32 LEU H H 9.176 0.002 1 140 32 32 LEU C C 174.707 . 1 141 32 32 LEU CA C 53.742 0.004 1 142 32 32 LEU CB C 44.055 0.029 1 143 32 32 LEU N N 115.650 0.021 1 144 33 33 ALA H H 9.541 0.0 1 145 33 33 ALA C C 174.440 . 1 146 33 33 ALA CA C 49.677 0.018 1 147 33 33 ALA CB C 22.555 0.016 1 148 33 33 ALA N N 122.356 0.037 1 149 34 34 ARG H H 9.140 0.003 1 150 34 34 ARG CA C 53.725 . 1 151 34 34 ARG CB C 29.252 . 1 152 34 34 ARG N N 117.816 0.035 1 153 40 40 PRO C C 177.461 . 1 154 40 40 PRO CA C 64.015 0.012 1 155 40 40 PRO CB C 30.681 0.022 1 156 41 41 GLY H H 8.848 0.002 1 157 41 41 GLY C C 174.354 . 1 158 41 41 GLY CA C 44.966 0.048 1 159 41 41 GLY N N 116.329 0.021 1 160 42 42 ASP H H 8.004 0.004 1 161 42 42 ASP C C 176.684 . 1 162 42 42 ASP CA C 53.405 0.016 1 163 42 42 ASP CB C 41.169 0.083 1 164 42 42 ASP N N 120.069 0.032 1 165 43 43 PHE H H 8.814 0.004 1 166 43 43 PHE C C 173.547 . 1 167 43 43 PHE CA C 56.741 0.123 1 168 43 43 PHE CB C 43.750 0.029 1 169 43 43 PHE N N 117.514 0.023 1 170 44 44 THR H H 9.591 0.003 1 171 44 44 THR C C 173.841 . 1 172 44 44 THR CA C 61.804 0.049 1 173 44 44 THR CB C 72.424 0.121 1 174 44 44 THR N N 118.129 0.06 1 175 45 45 LEU H H 9.491 0.003 1 176 45 45 LEU C C 175.899 . 1 177 45 45 LEU CA C 53.118 0.049 1 178 45 45 LEU CB C 44.067 0.006 1 179 45 45 LEU N N 126.643 0.033 1 180 46 46 SER H H 9.200 0.004 1 181 46 46 SER C C 172.433 . 1 182 46 46 SER CA C 58.546 0.048 1 183 46 46 SER CB C 64.461 0.045 1 184 46 46 SER N N 122.546 0.022 1 185 47 47 VAL H H 8.974 0.003 1 186 47 47 VAL C C 173.820 . 1 187 47 47 VAL CA C 59.666 0.056 1 188 47 47 VAL CB C 34.882 0.037 1 189 47 47 VAL N N 124.134 0.023 1 190 48 48 ARG H H 9.151 0.003 1 191 48 48 ARG C C 175.542 . 1 192 48 48 ARG CA C 54.361 0.052 1 193 48 48 ARG CB C 30.781 0.068 1 194 48 48 ARG N N 127.963 0.016 1 195 49 49 ARG H H 9.367 0.002 1 196 49 49 ARG C C 174.992 . 1 197 49 49 ARG CA C 54.972 . 1 198 49 49 ARG CB C 31.097 . 1 199 49 49 ARG N N 130.862 0.015 1 200 50 50 ASN H H 9.231 0.002 1 201 50 50 ASN C C 175.450 . 1 202 50 50 ASN CA C 54.092 0.012 1 203 50 50 ASN CB C 36.982 0.008 1 204 50 50 ASN N N 125.267 0.007 1 205 51 51 GLY H H 9.456 0.003 1 206 51 51 GLY C C 172.224 . 1 207 51 51 GLY CA C 45.587 0.037 1 208 51 51 GLY N N 106.758 0.024 1 209 52 52 ALA H H 7.906 0.003 1 210 52 52 ALA C C 174.938 . 1 211 52 52 ALA CA C 50.107 0.035 1 212 52 52 ALA CB C 21.361 0.008 1 213 52 52 ALA N N 123.551 0.017 1 214 53 53 VAL H H 8.578 0.002 1 215 53 53 VAL C C 174.676 . 1 216 53 53 VAL CA C 60.777 0.044 1 217 53 53 VAL CB C 33.114 0.076 1 218 53 53 VAL N N 120.478 0.029 1 219 54 54 THR H H 8.846 0.001 1 220 54 54 THR C C 171.312 . 1 221 54 54 THR CA C 60.041 0.052 1 222 54 54 THR CB C 70.563 0.027 1 223 54 54 THR N N 124.926 0.02 1 224 55 55 HIS H H 8.373 0.003 1 225 55 55 HIS C C 174.495 . 1 226 55 55 HIS CA C 54.335 0.015 1 227 55 55 HIS CB C 32.774 0.056 1 228 55 55 HIS N N 125.126 0.028 1 229 56 56 ILE H H 9.702 0.003 1 230 56 56 ILE C C 175.397 . 1 231 56 56 ILE CA C 59.905 0.048 1 232 56 56 ILE CB C 41.369 . 1 233 56 56 ILE N N 124.160 0.044 1 234 57 57 LYS H H 8.939 0.002 1 235 57 57 LYS C C 175.929 . 1 236 57 57 LYS CA C 58.180 0.044 1 237 57 57 LYS CB C 33.117 0.037 1 238 57 57 LYS N N 128.103 0.02 1 239 58 58 ILE H H 8.714 0.001 1 240 58 58 ILE C C 175.589 . 1 241 58 58 ILE CA C 59.794 0.076 1 242 58 58 ILE CB C 38.910 . 1 243 58 58 ILE N N 121.730 0.03 1 244 59 59 GLN H H 8.609 0.003 1 245 59 59 GLN C C 174.536 . 1 246 59 59 GLN CA C 55.300 0.023 1 247 59 59 GLN CB C 27.240 0.018 1 248 59 59 GLN N N 129.540 0.028 1 249 60 60 ASN H H 8.198 0.003 1 250 60 60 ASN C C 176.435 . 1 251 60 60 ASN CA C 50.185 0.008 1 252 60 60 ASN CB C 39.377 0.025 1 253 60 60 ASN N N 123.381 0.02 1 254 61 61 THR H H 7.962 0.004 1 255 61 61 THR C C 175.402 . 1 256 61 61 THR CA C 61.205 0.008 1 257 61 61 THR CB C 69.585 0.008 1 258 61 61 THR N N 114.211 0.039 1 259 62 62 GLY H H 7.922 0.0 1 260 62 62 GLY C C 173.795 . 1 261 62 62 GLY CA C 45.204 0.052 1 262 62 62 GLY N N 113.600 0.0 1 263 63 63 ASP H H 7.337 0.003 1 264 63 63 ASP C C 175.014 . 1 265 63 63 ASP CA C 54.303 0.062 1 266 63 63 ASP CB C 42.332 0.059 1 267 63 63 ASP N N 117.665 0.026 1 268 64 64 TYR H H 7.072 0.002 1 269 64 64 TYR C C 172.258 . 1 270 64 64 TYR CA C 56.416 0.036 1 271 64 64 TYR CB C 39.200 0.062 1 272 64 64 TYR N N 114.580 0.017 1 273 65 65 TYR H H 9.606 0.001 1 274 65 65 TYR C C 175.949 . 1 275 65 65 TYR CA C 55.728 0.043 1 276 65 65 TYR CB C 41.170 0.03 1 277 65 65 TYR N N 118.341 0.015 1 278 66 66 ASP H H 9.019 0.003 1 279 66 66 ASP C C 174.822 . 1 280 66 66 ASP CA C 53.381 0.043 1 281 66 66 ASP CB C 41.964 0.033 1 282 66 66 ASP N N 121.560 0.025 1 283 67 67 LEU H H 7.324 0.003 1 284 67 67 LEU C C 178.046 . 1 285 67 67 LEU CA C 52.714 0.045 1 286 67 67 LEU CB C 39.428 . 1 287 67 67 LEU N N 118.810 0.047 1 288 68 68 TYR H H 8.335 0.002 1 289 68 68 TYR C C 175.472 . 1 290 68 68 TYR CA C 61.220 0.098 1 291 68 68 TYR CB C 33.753 0.041 1 292 68 68 TYR N N 116.540 0.034 1 293 69 69 GLY H H 6.664 0.006 1 294 69 69 GLY C C 173.111 . 1 295 69 69 GLY CA C 43.328 0.028 1 296 69 69 GLY N N 104.801 0.024 1 297 70 70 GLY H H 7.896 0.002 1 298 70 70 GLY C C 173.683 . 1 299 70 70 GLY N N 107.677 0.031 1 300 71 71 GLU H H 8.224 0.003 1 301 71 71 GLU C C 173.941 . 1 302 71 71 GLU CA C 55.981 0.065 1 303 71 71 GLU CB C 29.286 0.015 1 304 71 71 GLU N N 122.473 0.014 1 305 72 72 LYS H H 7.533 0.004 1 306 72 72 LYS C C 176.484 . 1 307 72 72 LYS CA C 54.472 0.043 1 308 72 72 LYS CB C 34.362 0.034 1 309 72 72 LYS N N 119.130 0.016 1 310 73 73 PHE H H 9.060 0.002 1 311 73 73 PHE C C 175.869 . 1 312 73 73 PHE CA C 56.705 0.033 1 313 73 73 PHE CB C 43.765 0.042 1 314 73 73 PHE N N 118.148 0.022 1 315 74 74 ALA H H 9.297 0.003 1 316 74 74 ALA C C 178.350 . 1 317 74 74 ALA CA C 54.090 0.049 1 318 74 74 ALA CB C 19.121 0.022 1 319 74 74 ALA N N 123.302 0.033 1 320 75 75 THR H H 7.091 0.003 1 321 75 75 THR C C 173.696 . 1 322 75 75 THR CA C 58.590 0.041 1 323 75 75 THR CB C 73.046 0.079 1 324 75 75 THR N N 102.576 0.018 1 325 76 76 LEU H H 7.781 0.002 1 326 76 76 LEU C C 178.300 . 1 327 76 76 LEU CA C 56.578 0.045 1 328 76 76 LEU CB C 40.105 0.019 1 329 76 76 LEU N N 122.932 0.033 1 330 77 77 ALA H H 8.384 0.002 1 331 77 77 ALA C C 179.841 . 1 332 77 77 ALA CA C 55.001 0.058 1 333 77 77 ALA CB C 17.343 0.014 1 334 77 77 ALA N N 119.231 0.012 1 335 78 78 GLU H H 7.631 0.005 1 336 78 78 GLU C C 177.895 . 1 337 78 78 GLU CA C 58.911 0.021 1 338 78 78 GLU CB C 30.153 0.03 1 339 78 78 GLU N N 117.261 0.041 1 340 79 79 LEU H H 6.816 0.003 1 341 79 79 LEU CA C 58.148 . 1 342 79 79 LEU CB C 40.715 . 1 343 79 79 LEU N N 123.222 0.023 1 344 80 80 VAL C C 177.217 . 1 345 80 80 VAL CA C 66.842 0.059 1 346 80 80 VAL CB C 30.654 . 1 347 81 81 GLN H H 7.908 0.005 1 348 81 81 GLN C C 177.896 . 1 349 81 81 GLN CA C 58.648 0.01 1 350 81 81 GLN CB C 27.246 0.05 1 351 81 81 GLN N N 117.772 0.022 1 352 82 82 TYR H H 7.759 0.002 1 353 82 82 TYR CA C 61.829 . 1 354 82 82 TYR CB C 38.370 . 1 355 82 82 TYR N N 118.882 0.026 1 356 83 83 TYR C C 177.647 . 1 357 83 83 TYR CA C 62.259 . 1 358 83 83 TYR CB C 37.239 . 1 359 84 84 MET H H 8.152 0.004 1 360 84 84 MET C C 177.587 . 1 361 84 84 MET CA C 58.830 0.004 1 362 84 84 MET CB C 33.209 0.058 1 363 84 84 MET N N 120.446 0.023 1 364 85 85 GLU H H 7.398 0.005 1 365 85 85 GLU C C 176.226 . 1 366 85 85 GLU CA C 56.580 0.084 1 367 85 85 GLU CB C 29.804 0.021 1 368 85 85 GLU N N 115.454 0.035 1 369 86 86 HIS H H 7.430 0.005 1 370 86 86 HIS C C 175.037 . 1 371 86 86 HIS CA C 54.536 . 1 372 86 86 HIS CB C 26.200 . 1 373 86 86 HIS N N 118.578 0.02 1 374 87 87 HIS H H 8.089 0.003 1 375 87 87 HIS CA C 53.799 . 1 376 87 87 HIS CB C 30.957 . 1 377 87 87 HIS N N 122.751 0.008 1 378 88 88 GLY C C 174.510 . 1 379 88 88 GLY CA C 45.404 0.051 1 380 89 89 GLN H H 7.853 0.004 1 381 89 89 GLN C C 174.941 . 1 382 89 89 GLN CA C 55.868 0.028 1 383 89 89 GLN CB C 28.670 0.034 1 384 89 89 GLN N N 116.638 0.021 1 385 90 90 LEU H H 8.170 0.005 1 386 90 90 LEU C C 174.063 . 1 387 90 90 LEU CA C 53.163 0.046 1 388 90 90 LEU CB C 41.469 0.059 1 389 90 90 LEU N N 121.645 0.035 1 390 91 91 LYS H H 7.999 0.004 1 391 91 91 LYS CA C 54.357 . 1 392 91 91 LYS CB C 34.905 . 1 393 91 91 LYS N N 124.563 0.036 1 394 92 92 GLU C C 178.700 . 1 395 93 93 LYS H H 8.509 0.001 1 396 93 93 LYS CA C 59.025 . 1 397 93 93 LYS CB C 31.361 . 1 398 93 93 LYS N N 124.290 0.04 1 399 94 94 ASN C C 175.974 . 1 400 94 94 ASN CA C 53.058 . 1 401 94 94 ASN CB C 37.044 . 1 402 95 95 GLY H H 8.051 0.002 1 403 95 95 GLY C C 173.889 . 1 404 95 95 GLY CA C 44.564 0.029 1 405 95 95 GLY N N 109.260 0.055 1 406 96 96 ASP H H 8.217 0.003 1 407 96 96 ASP CA C 54.259 . 1 408 96 96 ASP CB C 40.775 . 1 409 96 96 ASP N N 123.193 0.048 1 410 97 97 VAL C C 176.367 . 1 411 97 97 VAL CA C 61.418 0.001 1 412 97 97 VAL CB C 32.682 0.037 1 413 98 98 ILE H H 8.329 0.003 1 414 98 98 ILE C C 174.080 . 1 415 98 98 ILE CA C 60.193 0.055 1 416 98 98 ILE CB C 37.679 0.057 1 417 98 98 ILE N N 128.124 0.022 1 418 99 99 GLU H H 8.232 0.003 1 419 99 99 GLU C C 175.124 . 1 420 99 99 GLU CA C 54.370 0.046 1 421 99 99 GLU CB C 31.228 0.027 1 422 99 99 GLU N N 125.556 0.029 1 423 100 100 LEU H H 8.675 0.004 1 424 100 100 LEU CA C 52.934 . 1 425 100 100 LEU CB C 38.855 . 1 426 100 100 LEU N N 125.765 0.028 1 427 101 101 LYS C C 176.359 . 1 428 101 101 LYS CA C 58.027 . 1 429 102 102 TYR H H 7.721 0.004 1 430 102 102 TYR CA C 52.438 . 1 431 102 102 TYR CB C 39.851 . 1 432 102 102 TYR N N 117.049 0.022 1 433 103 103 PRO C C 176.369 . 1 434 103 103 PRO CA C 62.272 0.038 1 435 103 103 PRO CB C 31.158 0.064 1 436 104 104 LEU H H 8.683 0.002 1 437 104 104 LEU C C 175.664 . 1 438 104 104 LEU CA C 54.046 0.042 1 439 104 104 LEU CB C 40.866 0.046 1 440 104 104 LEU N N 129.114 0.024 1 441 105 105 ASN H H 8.536 0.002 1 442 105 105 ASN C C 175.415 . 1 443 105 105 ASN CA C 53.238 0.086 1 444 105 105 ASN CB C 38.488 0.023 1 445 105 105 ASN N N 126.420 0.028 1 446 106 106 CYS H H 8.593 0.002 1 447 106 106 CYS CA C 58.876 . 1 448 106 106 CYS CB C 26.864 . 1 449 106 106 CYS N N 122.700 0.023 1 450 111 111 SER C C 174.590 . 1 451 111 111 SER CA C 58.068 0.022 1 452 111 111 SER CB C 63.463 0.02 1 453 112 112 GLU H H 7.580 0.003 1 454 112 112 GLU C C 178.240 . 1 455 112 112 GLU CA C 55.194 0.016 1 456 112 112 GLU CB C 27.144 0.024 1 457 112 112 GLU N N 122.521 0.02 1 458 113 113 ARG H H 8.791 0.002 1 459 113 113 ARG C C 175.021 . 1 460 113 113 ARG CA C 57.099 0.053 1 461 113 113 ARG CB C 28.646 0.024 1 462 113 113 ARG N N 120.672 0.018 1 463 114 114 TRP H H 6.253 0.005 1 464 114 114 TRP C C 176.148 . 1 465 114 114 TRP CA C 53.982 0.036 1 466 114 114 TRP CB C 28.740 0.077 1 467 114 114 TRP N N 110.125 0.033 1 468 115 115 PHE H H 7.611 0.003 1 469 115 115 PHE C C 175.035 . 1 470 115 115 PHE CA C 57.334 0.051 1 471 115 115 PHE CB C 38.723 0.015 1 472 115 115 PHE N N 124.135 0.024 1 473 116 116 HIS H H 9.119 0.002 1 474 116 116 HIS CA C 56.255 . 1 475 116 116 HIS CB C 33.247 . 1 476 116 116 HIS N N 126.471 0.013 1 477 117 117 GLY C C 173.843 . 1 478 117 117 GLY CA C 47.143 . 1 479 118 118 HIS H H 8.765 0.004 1 480 118 118 HIS C C 172.708 . 1 481 118 118 HIS CA C 56.213 0.009 1 482 118 118 HIS CB C 27.245 0.011 1 483 118 118 HIS N N 127.705 0.021 1 484 119 119 LEU H H 7.763 0.002 1 485 119 119 LEU C C 174.922 . 1 486 119 119 LEU CA C 54.278 0.046 1 487 119 119 LEU CB C 44.251 0.043 1 488 119 119 LEU N N 131.156 0.023 1 489 120 120 SER H H 8.937 0.003 1 490 120 120 SER C C 175.642 . 1 491 120 120 SER CA C 57.085 0.074 1 492 120 120 SER CB C 65.278 0.072 1 493 120 120 SER N N 123.524 0.018 1 494 121 121 GLY H H 9.942 0.003 1 495 121 121 GLY C C 176.253 . 1 496 121 121 GLY CA C 47.566 0.03 1 497 121 121 GLY N N 111.092 0.027 1 498 122 122 LYS H H 8.239 0.003 1 499 122 122 LYS C C 180.215 . 1 500 122 122 LYS CA C 58.276 0.048 1 501 122 122 LYS CB C 31.128 0.031 1 502 122 122 LYS N N 121.698 0.028 1 503 123 123 GLU H H 7.798 0.004 1 504 123 123 GLU C C 179.908 . 1 505 123 123 GLU CA C 58.689 0.028 1 506 123 123 GLU CB C 28.926 0.03 1 507 123 123 GLU N N 121.261 0.04 1 508 124 124 ALA H H 8.709 0.003 1 509 124 124 ALA C C 178.930 . 1 510 124 124 ALA CA C 54.678 0.03 1 511 124 124 ALA CB C 17.542 0.027 1 512 124 124 ALA N N 122.575 0.022 1 513 125 125 GLU H H 8.501 0.003 1 514 125 125 GLU C C 178.931 . 1 515 125 125 GLU CA C 59.527 0.047 1 516 125 125 GLU CB C 27.927 0.04 1 517 125 125 GLU N N 117.865 0.016 1 518 126 126 LYS H H 7.818 0.003 1 519 126 126 LYS C C 178.219 . 1 520 126 126 LYS CA C 59.535 0.074 1 521 126 126 LYS CB C 31.506 0.012 1 522 126 126 LYS N N 123.179 0.026 1 523 127 127 LEU H H 7.777 0.002 1 524 127 127 LEU C C 179.573 . 1 525 127 127 LEU CA C 57.788 0.043 1 526 127 127 LEU CB C 41.799 0.048 1 527 127 127 LEU N N 119.523 0.02 1 528 128 128 LEU H H 8.345 0.002 1 529 128 128 LEU C C 179.777 . 1 530 128 128 LEU CA C 57.404 0.055 1 531 128 128 LEU CB C 41.542 0.057 1 532 128 128 LEU N N 116.899 0.017 1 533 129 129 THR H H 8.116 0.003 1 534 129 129 THR C C 175.148 . 1 535 129 129 THR CA C 65.858 0.04 1 536 129 129 THR CB C 68.349 0.026 1 537 129 129 THR N N 115.952 0.02 1 538 130 130 GLU H H 8.174 0.004 1 539 130 130 GLU C C 178.749 . 1 540 130 130 GLU CA C 58.591 0.044 1 541 130 130 GLU CB C 29.711 0.026 1 542 130 130 GLU N N 119.845 0.025 1 543 131 131 LYS H H 8.222 0.003 1 544 131 131 LYS C C 177.265 . 1 545 131 131 LYS CA C 55.128 0.018 1 546 131 131 LYS CB C 33.428 0.02 1 547 131 131 LYS N N 114.192 0.019 1 548 132 132 GLY H H 7.011 0.003 1 549 132 132 GLY C C 170.889 . 1 550 132 132 GLY CA C 43.386 0.011 1 551 132 132 GLY N N 107.223 0.036 1 552 133 133 LYS H H 8.428 0.002 1 553 133 133 LYS C C 175.370 . 1 554 133 133 LYS CA C 53.709 0.036 1 555 133 133 LYS CB C 34.792 0.062 1 556 133 133 LYS N N 116.350 0.015 1 557 134 134 HIS H H 9.003 0.003 1 558 134 134 HIS C C 177.728 . 1 559 134 134 HIS CA C 60.281 0.034 1 560 134 134 HIS CB C 29.928 0.029 1 561 134 134 HIS N N 121.582 0.018 1 562 135 135 GLY H H 8.466 0.002 1 563 135 135 GLY C C 175.662 . 1 564 135 135 GLY CA C 44.491 0.016 1 565 135 135 GLY N N 116.611 0.015 1 566 136 136 SER H H 8.628 0.002 1 567 136 136 SER C C 172.862 . 1 568 136 136 SER CA C 59.972 0.02 1 569 136 136 SER CB C 62.861 0.002 1 570 136 136 SER N N 121.257 0.027 1 571 137 137 PHE H H 7.517 0.003 1 572 137 137 PHE C C 171.087 . 1 573 137 137 PHE CA C 54.759 0.038 1 574 137 137 PHE CB C 43.478 0.013 1 575 137 137 PHE N N 117.449 0.023 1 576 138 138 LEU H H 9.025 0.002 1 577 138 138 LEU C C 174.593 . 1 578 138 138 LEU CA C 53.669 0.02 1 579 138 138 LEU CB C 43.900 0.041 1 580 138 138 LEU N N 115.857 0.021 1 581 139 139 VAL H H 9.293 0.002 1 582 139 139 VAL C C 173.280 . 1 583 139 139 VAL CA C 60.009 0.017 1 584 139 139 VAL CB C 33.715 0.056 1 585 139 139 VAL N N 120.426 0.018 1 586 140 140 ARG H H 9.489 0.003 1 587 140 140 ARG C C 174.691 . 1 588 140 140 ARG CA C 52.530 0.021 1 589 140 140 ARG CB C 33.633 0.045 1 590 140 140 ARG N N 124.248 0.019 1 591 141 141 GLU H H 8.639 0.003 1 592 141 141 GLU C C 176.839 . 1 593 141 141 GLU CA C 56.839 0.044 1 594 141 141 GLU CB C 29.726 0.035 1 595 141 141 GLU N N 120.835 0.022 1 596 142 142 SER H H 7.710 0.003 1 597 142 142 SER C C 176.443 . 1 598 142 142 SER CA C 57.180 0.027 1 599 142 142 SER CB C 62.681 0.005 1 600 142 142 SER N N 115.802 0.02 1 601 143 143 GLN H H 10.145 0.002 1 602 143 143 GLN CB C 27.859 . 1 603 143 143 GLN N N 129.314 0.028 1 604 146 146 PRO C C 177.857 . 1 605 146 146 PRO CA C 63.848 0.038 1 606 146 146 PRO CB C 30.589 0.006 1 607 147 147 GLY H H 8.760 0.002 1 608 147 147 GLY C C 173.098 . 1 609 147 147 GLY CA C 44.796 0.031 1 610 147 147 GLY N N 116.388 0.012 1 611 148 148 ASP H H 7.908 0.003 1 612 148 148 ASP C C 176.483 . 1 613 148 148 ASP CA C 53.169 0.057 1 614 148 148 ASP CB C 41.416 0.017 1 615 148 148 ASP N N 119.536 0.015 1 616 149 149 PHE H H 9.087 0.003 1 617 149 149 PHE C C 173.078 . 1 618 149 149 PHE CA C 56.781 0.039 1 619 149 149 PHE CB C 42.894 0.018 1 620 149 149 PHE N N 118.477 0.023 1 621 150 150 VAL H H 9.504 0.003 1 622 150 150 VAL C C 174.792 . 1 623 150 150 VAL CA C 60.887 0.052 1 624 150 150 VAL CB C 36.577 0.017 1 625 150 150 VAL N N 118.484 0.023 1 626 151 151 LEU H H 9.388 0.002 1 627 151 151 LEU C C 174.893 . 1 628 151 151 LEU CA C 53.175 0.041 1 629 151 151 LEU CB C 43.733 0.053 1 630 151 151 LEU N N 129.616 0.024 1 631 152 152 SER H H 9.110 0.002 1 632 152 152 SER C C 172.707 . 1 633 152 152 SER CA C 58.742 0.037 1 634 152 152 SER CB C 64.206 0.008 1 635 152 152 SER N N 126.190 0.034 1 636 153 153 VAL H H 8.855 0.002 1 637 153 153 VAL C C 174.456 . 1 638 153 153 VAL CA C 59.307 0.046 1 639 153 153 VAL CB C 35.156 0.021 1 640 153 153 VAL N N 123.224 0.061 1 641 154 154 ARG H H 9.009 0.002 1 642 154 154 ARG C C 175.234 . 1 643 154 154 ARG CA C 54.565 0.038 1 644 154 154 ARG CB C 30.746 0.02 1 645 154 154 ARG N N 129.214 0.018 1 646 155 155 THR H H 8.800 0.003 1 647 155 155 THR C C 174.709 . 1 648 155 155 THR CA C 60.631 0.049 1 649 155 155 THR CB C 70.077 0.059 1 650 155 155 THR N N 122.567 0.021 1 651 156 156 GLY H H 9.834 0.005 1 652 156 156 GLY C C 173.153 . 1 653 156 156 GLY CA C 44.667 0.021 1 654 156 156 GLY N N 113.163 0.029 1 655 157 157 ASP H H 8.322 0.003 1 656 157 157 ASP C C 176.120 . 1 657 157 157 ASP CA C 53.650 0.025 1 658 157 157 ASP CB C 41.711 0.002 1 659 157 157 ASP N N 121.556 0.027 1 660 158 158 ASP H H 8.464 0.003 1 661 158 158 ASP C C 176.535 . 1 662 158 158 ASP CA C 54.618 0.039 1 663 158 158 ASP CB C 40.478 0.023 1 664 158 158 ASP N N 121.350 0.024 1 665 159 159 LYS H H 8.268 0.002 1 666 159 159 LYS C C 177.228 . 1 667 159 159 LYS CA C 55.968 0.036 1 668 159 159 LYS CB C 31.728 0.004 1 669 159 159 LYS N N 120.807 0.018 1 670 160 160 GLY H H 8.185 0.002 1 671 160 160 GLY C C 174.451 . 1 672 160 160 GLY CA C 45.151 0.038 1 673 160 160 GLY N N 109.846 0.018 1 674 161 161 GLU H H 8.387 0.002 1 675 161 161 GLU C C 176.886 . 1 676 161 161 GLU CA C 56.453 0.024 1 677 161 161 GLU CB C 29.328 0.02 1 678 161 161 GLU N N 121.251 0.021 1 679 162 162 SER H H 8.284 0.002 1 680 162 162 SER CA C 58.117 . 1 681 162 162 SER CB C 63.786 . 1 682 162 162 SER N N 116.201 0.017 1 683 163 163 ASN C C 175.141 . 1 684 163 163 ASN CA C 53.391 . 1 685 163 163 ASN CB C 38.205 . 1 686 164 164 ASP H H 8.177 0.002 1 687 164 164 ASP C C 176.786 . 1 688 164 164 ASP CA C 54.143 0.04 1 689 164 164 ASP CB C 40.451 0.027 1 690 164 164 ASP N N 119.842 0.035 1 691 165 165 GLY H H 8.175 0.003 1 692 165 165 GLY C C 174.217 . 1 693 165 165 GLY CA C 45.191 0.035 1 694 165 165 GLY N N 109.171 0.017 1 695 166 166 LYS H H 7.939 0.002 1 696 166 166 LYS C C 176.630 . 1 697 166 166 LYS CA C 55.659 0.06 1 698 166 166 LYS CB C 32.354 0.0 1 699 166 166 LYS N N 121.151 0.019 1 700 167 167 SER H H 8.226 0.003 1 701 167 167 SER C C 173.995 . 1 702 167 167 SER CA C 57.989 0.058 1 703 167 167 SER CB C 63.887 0.004 1 704 167 167 SER N N 117.859 0.013 1 705 168 168 LYS H H 8.611 0.002 1 706 168 168 LYS C C 174.923 . 1 707 168 168 LYS CA C 55.617 0.046 1 708 168 168 LYS CB C 33.686 0.03 1 709 168 168 LYS N N 123.808 0.018 1 710 169 169 VAL H H 8.198 0.002 1 711 169 169 VAL C C 174.172 . 1 712 169 169 VAL CA C 60.271 0.031 1 713 169 169 VAL CB C 33.470 0.064 1 714 169 169 VAL N N 122.950 0.021 1 715 170 170 THR H H 8.756 0.003 1 716 170 170 THR C C 171.679 . 1 717 170 170 THR CA C 61.477 0.048 1 718 170 170 THR CB C 69.578 0.058 1 719 170 170 THR N N 125.379 0.031 1 720 171 171 HIS H H 9.007 0.003 1 721 171 171 HIS C C 174.079 . 1 722 171 171 HIS CA C 54.335 0.029 1 723 171 171 HIS CB C 33.164 0.017 1 724 171 171 HIS N N 126.310 0.018 1 725 172 172 VAL H H 9.516 0.002 1 726 172 172 VAL C C 175.009 . 1 727 172 172 VAL CA C 60.849 0.056 1 728 172 172 VAL CB C 34.104 0.019 1 729 172 172 VAL N N 125.268 0.015 1 730 173 173 MET H H 9.329 0.002 1 731 173 173 MET C C 175.074 . 1 732 173 173 MET CA C 55.774 0.036 1 733 173 173 MET CB C 31.032 0.073 1 734 173 173 MET N N 129.132 0.028 1 735 174 174 ILE H H 9.264 0.002 1 736 174 174 ILE C C 175.882 . 1 737 174 174 ILE CA C 59.183 0.061 1 738 174 174 ILE CB C 38.831 0.057 1 739 174 174 ILE N N 127.906 0.033 1 740 175 175 ARG H H 8.542 0.002 1 741 175 175 ARG C C 175.933 . 1 742 175 175 ARG CA C 55.360 0.062 1 743 175 175 ARG CB C 30.436 0.004 1 744 175 175 ARG N N 127.109 0.019 1 745 176 176 CYS H H 8.694 0.002 1 746 176 176 CYS C C 174.693 . 1 747 176 176 CYS CA C 56.910 0.05 1 748 176 176 CYS CB C 27.614 0.069 1 749 176 176 CYS N N 125.232 0.019 1 750 177 177 GLN H H 8.544 0.003 1 751 177 177 GLN C C 175.198 . 1 752 177 177 GLN CA C 54.622 0.044 1 753 177 177 GLN CB C 30.632 0.06 1 754 177 177 GLN N N 127.803 0.016 1 755 178 178 GLU H H 9.233 0.002 1 756 178 178 GLU C C 174.960 . 1 757 178 178 GLU CA C 56.952 0.076 1 758 178 178 GLU CB C 26.753 0.019 1 759 178 178 GLU N N 125.493 0.032 1 760 179 179 LEU H H 8.257 0.003 1 761 179 179 LEU C C 175.393 . 1 762 179 179 LEU CA C 56.106 0.015 1 763 179 179 LEU CB C 38.371 0.034 1 764 179 179 LEU N N 109.896 0.022 1 765 180 180 LYS H H 7.465 0.003 1 766 180 180 LYS C C 175.919 . 1 767 180 180 LYS CA C 53.611 0.043 1 768 180 180 LYS CB C 35.389 0.041 1 769 180 180 LYS N N 118.743 0.023 1 770 181 181 TYR H H 9.254 0.001 1 771 181 181 TYR C C 176.091 . 1 772 181 181 TYR CA C 56.453 0.027 1 773 181 181 TYR CB C 41.486 0.022 1 774 181 181 TYR N N 119.840 0.025 1 775 182 182 ASP H H 8.973 0.003 1 776 182 182 ASP C C 174.983 . 1 777 182 182 ASP CA C 53.744 0.068 1 778 182 182 ASP CB C 44.018 0.043 1 779 182 182 ASP N N 119.646 0.038 1 780 183 183 VAL H H 7.797 0.008 1 781 183 183 VAL C C 176.244 . 1 782 183 183 VAL CA C 59.728 0.04 1 783 183 183 VAL CB C 29.371 0.04 1 784 183 183 VAL N N 110.495 0.029 1 785 184 184 GLY H H 9.008 0.002 1 786 184 184 GLY C C 173.637 . 1 787 184 184 GLY CA C 44.790 0.024 1 788 184 184 GLY N N 110.880 0.031 1 789 185 185 GLY H H 7.421 0.003 1 790 185 185 GLY C C 172.483 . 1 791 185 185 GLY CA C 43.203 0.03 1 792 185 185 GLY N N 107.586 0.025 1 793 186 186 GLY H H 8.112 0.002 1 794 186 186 GLY C C 173.720 . 1 795 186 186 GLY CA C 44.456 0.035 1 796 186 186 GLY N N 108.458 0.023 1 797 187 187 GLU H H 8.288 0.003 1 798 187 187 GLU C C 174.183 . 1 799 187 187 GLU CA C 56.150 0.041 1 800 187 187 GLU CB C 29.199 0.02 1 801 187 187 GLU N N 122.840 0.018 1 802 188 188 ARG H H 7.854 0.003 1 803 188 188 ARG C C 176.430 . 1 804 188 188 ARG CA C 53.960 0.042 1 805 188 188 ARG CB C 31.435 0.008 1 806 188 188 ARG N N 119.798 0.019 1 807 189 189 PHE H H 9.390 0.002 1 808 189 189 PHE C C 176.335 . 1 809 189 189 PHE CA C 57.349 0.028 1 810 189 189 PHE CB C 43.073 0.029 1 811 189 189 PHE N N 120.847 0.019 1 812 190 190 ASP H H 9.931 0.002 1 813 190 190 ASP C C 175.410 . 1 814 190 190 ASP CA C 55.696 0.061 1 815 190 190 ASP CB C 41.209 0.042 1 816 190 190 ASP N N 120.901 0.019 1 817 191 191 SER H H 7.497 0.003 1 818 191 191 SER C C 173.926 . 1 819 191 191 SER CA C 56.165 0.044 1 820 191 191 SER CB C 66.130 . 1 821 191 191 SER N N 109.414 0.035 1 822 192 192 LEU H H 8.636 0.003 1 823 192 192 LEU C C 178.375 . 1 824 192 192 LEU CA C 56.780 0.048 1 825 192 192 LEU CB C 41.242 0.0 1 826 192 192 LEU N N 122.987 0.016 1 827 193 193 THR H H 7.943 0.003 1 828 193 193 THR C C 175.480 . 1 829 193 193 THR CA C 66.761 0.078 1 830 193 193 THR CB C 68.202 0.046 1 831 193 193 THR N N 115.255 0.026 1 832 194 194 ASP H H 7.657 0.002 1 833 194 194 ASP C C 177.993 . 1 834 194 194 ASP CA C 56.904 0.075 1 835 194 194 ASP CB C 39.921 0.06 1 836 194 194 ASP N N 121.500 0.022 1 837 195 195 LEU H H 6.942 0.004 1 838 195 195 LEU C C 177.440 . 1 839 195 195 LEU CA C 58.519 0.071 1 840 195 195 LEU CB C 41.022 0.014 1 841 195 195 LEU N N 123.072 0.029 1 842 196 196 VAL H H 8.002 0.002 1 843 196 196 VAL C C 177.231 . 1 844 196 196 VAL CA C 66.901 0.042 1 845 196 196 VAL CB C 30.487 0.047 1 846 196 196 VAL N N 120.922 0.026 1 847 197 197 GLU H H 8.161 0.003 1 848 197 197 GLU C C 179.757 . 1 849 197 197 GLU CA C 58.671 0.038 1 850 197 197 GLU CB C 28.276 0.028 1 851 197 197 GLU N N 116.666 0.022 1 852 198 198 HIS H H 7.629 0.003 1 853 198 198 HIS C C 178.741 . 1 854 198 198 HIS CA C 60.321 0.02 1 855 198 198 HIS CB C 30.405 0.024 1 856 198 198 HIS N N 119.227 0.024 1 857 199 199 TYR H H 7.838 0.004 1 858 199 199 TYR CA C 61.017 0.057 1 859 199 199 TYR CB C 36.038 0.029 1 860 199 199 TYR N N 118.172 0.025 1 861 200 200 LYS H H 7.981 0.003 1 862 200 200 LYS C C 178.170 . 1 863 200 200 LYS CA C 58.665 0.046 1 864 200 200 LYS CB C 32.127 0.003 1 865 200 200 LYS N N 122.466 0.028 1 866 201 201 LYS H H 6.769 0.003 1 867 201 201 LYS C C 176.030 . 1 868 201 201 LYS CA C 56.981 0.036 1 869 201 201 LYS CB C 32.851 0.001 1 870 201 201 LYS N N 117.695 0.035 1 871 202 202 ASN H H 7.486 0.003 1 872 202 202 ASN CA C 50.076 . 1 873 202 202 ASN CB C 39.496 . 1 874 202 202 ASN N N 118.098 0.023 1 875 203 203 PRO C C 177.397 . 1 876 203 203 PRO CA C 62.925 0.043 1 877 203 203 PRO CB C 31.304 0.005 1 878 204 204 MET H H 8.759 0.002 1 879 204 204 MET C C 173.661 . 1 880 204 204 MET CA C 54.821 0.022 1 881 204 204 MET CB C 35.569 0.049 1 882 204 204 MET N N 122.843 0.018 1 883 205 205 VAL H H 8.374 0.002 1 884 205 205 VAL C C 174.628 . 1 885 205 205 VAL CA C 60.373 0.013 1 886 205 205 VAL CB C 33.531 0.027 1 887 205 205 VAL N N 121.441 0.028 1 888 206 206 GLU H H 8.020 0.002 1 889 206 206 GLU C C 178.988 . 1 890 206 206 GLU CA C 53.751 0.034 1 891 206 206 GLU CB C 30.967 0.012 1 892 206 206 GLU N N 122.266 0.021 1 893 207 207 THR H H 8.231 0.003 1 894 207 207 THR C C 175.774 . 1 895 207 207 THR CA C 65.611 0.02 1 896 207 207 THR CB C 68.825 0.05 1 897 207 207 THR N N 114.686 0.018 1 898 208 208 LEU H H 8.369 0.003 1 899 208 208 LEU C C 178.358 . 1 900 208 208 LEU CA C 55.440 0.057 1 901 208 208 LEU CB C 39.205 0.044 1 902 208 208 LEU N N 121.199 0.021 1 903 209 209 GLY H H 8.094 0.003 1 904 209 209 GLY C C 174.694 . 1 905 209 209 GLY CA C 44.793 0.028 1 906 209 209 GLY N N 107.978 0.018 1 907 210 210 THR H H 8.575 0.003 1 908 210 210 THR C C 172.997 . 1 909 210 210 THR CA C 63.754 0.048 1 910 210 210 THR CB C 68.153 0.041 1 911 210 210 THR N N 120.134 0.034 1 912 211 211 VAL H H 8.444 0.003 1 913 211 211 VAL C C 176.254 . 1 914 211 211 VAL CA C 61.690 0.022 1 915 211 211 VAL CB C 31.176 0.024 1 916 211 211 VAL N N 127.435 0.019 1 917 212 212 LEU H H 9.073 0.002 1 918 212 212 LEU C C 174.402 . 1 919 212 212 LEU CA C 52.795 0.053 1 920 212 212 LEU CB C 38.641 0.039 1 921 212 212 LEU N N 131.307 0.023 1 922 213 213 GLN H H 7.244 0.003 1 923 213 213 GLN C C 174.409 . 1 924 213 213 GLN CA C 55.114 0.018 1 925 213 213 GLN CB C 28.954 0.023 1 926 213 213 GLN N N 122.291 0.016 1 927 214 214 LEU H H 8.748 0.002 1 928 214 214 LEU C C 176.229 . 1 929 214 214 LEU CA C 52.977 . 1 930 214 214 LEU CB C 38.875 . 1 931 214 214 LEU N N 125.329 0.011 1 932 215 215 LYS H H 9.292 0.002 1 933 215 215 LYS C C 176.379 . 1 934 215 215 LYS CA C 57.178 0.045 1 935 215 215 LYS CB C 32.440 0.05 1 936 215 215 LYS N N 123.766 0.028 1 937 216 216 GLN H H 7.455 0.002 1 938 216 216 GLN CA C 53.141 . 1 939 216 216 GLN CB C 27.891 . 1 940 216 216 GLN N N 115.129 0.015 1 941 217 217 PRO C C 176.708 . 1 942 217 217 PRO CA C 61.159 0.027 1 943 217 217 PRO CB C 32.082 0.02 1 944 218 218 LEU H H 8.513 0.003 1 945 218 218 LEU C C 175.572 . 1 946 218 218 LEU CA C 53.604 0.028 1 947 218 218 LEU CB C 40.652 0.018 1 948 218 218 LEU N N 126.177 0.019 1 949 219 219 ASN H H 8.467 0.003 1 950 219 219 ASN C C 177.026 . 1 951 219 219 ASN CA C 52.530 0.031 1 952 219 219 ASN CB C 39.053 0.024 1 953 219 219 ASN N N 125.727 0.02 1 954 220 220 THR H H 8.430 0.003 1 955 220 220 THR C C 174.647 . 1 956 220 220 THR CA C 61.171 0.053 1 957 220 220 THR CB C 69.267 0.048 1 958 220 220 THR N N 114.158 0.02 1 959 221 221 THR H H 8.167 0.003 1 960 221 221 THR C C 173.964 . 1 961 221 221 THR CA C 61.426 0.029 1 962 221 221 THR CB C 69.306 0.071 1 963 221 221 THR N N 115.686 0.013 1 964 222 222 ARG H H 7.792 0.002 1 965 222 222 ARG CA C 57.268 . 1 966 222 222 ARG CB C 30.509 . 1 967 222 222 ARG N N 128.636 0.013 1 stop_ save_