data_28075 ####################### # 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. ITIM-bound state. ; _BMRB_accession_number 28075 _BMRB_flat_file_name bmr28075.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 ITIM 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" 569 "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' 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 '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 "ITIM-bound state" refers to the fact the assignments correspond to the state in which the nSH2 of tSH2 is bound to the ITIM part of this peptide, i.e. FSVD(pY)GELDFQ. ; 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 175.133 . 1 29 8 8 TRP CA C 54.464 0.038 1 30 8 8 TRP N N 111.411 0.03 1 31 9 9 PHE H H 7.674 0.0 1 32 9 9 PHE C C 174.291 . 1 33 9 9 PHE CA C 56.801 0.061 1 34 9 9 PHE N N 124.662 0.001 1 35 10 10 HIS H H 8.610 0.002 1 36 10 10 HIS CA C 52.103 . 1 37 10 10 HIS CB C 32.684 . 1 38 10 10 HIS N N 130.087 0.011 1 39 11 11 PRO C C 178.181 . 1 40 11 11 PRO CA C 63.234 . 1 41 11 11 PRO CB C 32.078 . 1 42 12 12 ASN H H 8.453 0.002 1 43 12 12 ASN C C 174.746 . 1 44 12 12 ASN N N 113.891 0.011 1 45 13 13 ILE H H 6.712 0.001 1 46 13 13 ILE C C 175.479 . 1 47 13 13 ILE CA C 60.158 0.042 1 48 13 13 ILE CB C 40.714 0.035 1 49 13 13 ILE N N 114.081 . 1 50 14 14 THR H H 8.286 0.003 1 51 14 14 THR C C 175.861 . 1 52 14 14 THR CA C 59.919 0.065 1 53 14 14 THR CB C 71.254 . 1 54 14 14 THR N N 113.630 0.015 1 55 15 15 GLY H H 9.380 0.004 1 56 15 15 GLY C C 175.597 . 1 57 15 15 GLY CA C 47.532 0.038 1 58 15 15 GLY N N 110.034 0.032 1 59 16 16 VAL H H 7.844 0.003 1 60 16 16 VAL C C 178.795 . 1 61 16 16 VAL CA C 65.570 0.043 1 62 16 16 VAL CB C 31.098 . 1 63 16 16 VAL N N 121.105 0.031 1 64 17 17 GLU H H 7.353 0.002 1 65 17 17 GLU C C 179.737 . 1 66 17 17 GLU CA C 58.718 0.05 1 67 17 17 GLU CB C 29.055 0.0 1 68 17 17 GLU N N 121.189 0.026 1 69 18 18 ALA H H 8.576 0.007 1 70 18 18 ALA C C 178.878 . 1 71 18 18 ALA CA C 54.670 0.049 1 72 18 18 ALA CB C 18.096 0.048 1 73 18 18 ALA N N 121.706 0.058 1 74 19 19 GLU H H 8.088 0.003 1 75 19 19 GLU C C 177.281 . 1 76 19 19 GLU CA C 60.067 0.045 1 77 19 19 GLU CB C 27.839 0.078 1 78 19 19 GLU N N 117.318 0.016 1 79 20 20 ASN H H 7.573 0.003 1 80 20 20 ASN C C 178.688 . 1 81 20 20 ASN CA C 56.671 0.03 1 82 20 20 ASN CB C 38.165 0.028 1 83 20 20 ASN N N 116.546 0.023 1 84 21 21 LEU H H 8.412 0.002 1 85 21 21 LEU C C 179.060 . 1 86 21 21 LEU CA C 57.960 0.056 1 87 21 21 LEU CB C 41.614 0.055 1 88 21 21 LEU N N 122.411 0.025 1 89 22 22 LEU H H 8.230 0.002 1 90 22 22 LEU C C 179.690 . 1 91 22 22 LEU CA C 57.680 0.027 1 92 22 22 LEU CB C 41.447 0.047 1 93 22 22 LEU N N 119.022 0.033 1 94 23 23 LEU H H 8.272 0.003 1 95 23 23 LEU C C 177.959 . 1 96 23 23 LEU CA C 56.489 0.017 1 97 23 23 LEU CB C 40.302 0.019 1 98 23 23 LEU N N 117.583 0.017 1 99 24 24 THR H H 7.668 0.004 1 100 24 24 THR C C 176.373 . 1 101 24 24 THR CA C 63.300 0.06 1 102 24 24 THR CB C 70.014 0.089 1 103 24 24 THR N N 109.831 0.047 1 104 25 25 ARG H H 8.369 0.003 1 105 25 25 ARG C C 176.655 . 1 106 25 25 ARG CA C 55.252 0.057 1 107 25 25 ARG CB C 30.903 0.013 1 108 25 25 ARG N N 119.560 0.019 1 109 26 26 GLY H H 6.957 0.002 1 110 26 26 GLY C C 171.162 . 1 111 26 26 GLY CA C 43.361 0.033 1 112 26 26 GLY N N 107.248 0.02 1 113 27 27 VAL H H 8.876 0.002 1 114 27 27 VAL C C 176.374 . 1 115 27 27 VAL CA C 58.771 . 1 116 27 27 VAL CB C 35.171 0.014 1 117 27 27 VAL N N 110.631 0.025 1 118 28 28 ASP H H 8.861 0.002 1 119 28 28 ASP C C 177.072 . 1 120 28 28 ASP CA C 57.448 0.031 1 121 28 28 ASP CB C 38.487 0.019 1 122 28 28 ASP N N 123.422 0.022 1 123 29 29 GLY H H 8.586 0.005 1 124 29 29 GLY C C 175.881 . 1 125 29 29 GLY CA C 44.460 . 1 126 29 29 GLY N N 113.688 0.033 1 127 30 30 SER H H 9.270 0.0 1 128 30 30 SER C C 174.492 . 1 129 30 30 SER CA C 60.398 . 1 130 30 30 SER CB C 64.102 . 1 131 30 30 SER N N 123.015 0.03 1 132 31 31 PHE H H 7.976 0.003 1 133 31 31 PHE C C 170.533 . 1 134 31 31 PHE CA C 55.410 . 1 135 31 31 PHE N N 116.964 0.003 1 136 32 32 LEU H H 9.121 0.004 1 137 32 32 LEU C C 174.707 . 1 138 32 32 LEU CA C 53.787 0.042 1 139 32 32 LEU CB C 44.002 0.025 1 140 32 32 LEU N N 115.564 0.037 1 141 33 33 ALA H H 9.541 0.0 1 142 33 33 ALA C C 174.440 . 1 143 33 33 ALA CA C 49.677 0.018 1 144 33 33 ALA CB C 22.555 0.016 1 145 33 33 ALA N N 122.356 0.037 1 146 34 34 ARG H H 9.140 0.003 1 147 34 34 ARG CA C 53.725 . 1 148 34 34 ARG CB C 29.252 . 1 149 34 34 ARG N N 117.816 0.035 1 150 40 40 PRO C C 177.461 . 1 151 40 40 PRO CA C 64.015 0.012 1 152 40 40 PRO CB C 30.681 0.022 1 153 41 41 GLY H H 8.848 0.002 1 154 41 41 GLY C C 174.277 . 1 155 41 41 GLY CA C 44.974 0.038 1 156 41 41 GLY N N 116.329 0.021 1 157 42 42 ASP H H 8.035 0.001 1 158 42 42 ASP C C 176.623 . 1 159 42 42 ASP CA C 53.282 0.051 1 160 42 42 ASP CB C 41.368 . 1 161 42 42 ASP N N 120.217 0.017 1 162 43 43 PHE H H 8.871 0.003 1 163 43 43 PHE C C 173.547 . 1 164 43 43 PHE CA C 56.673 0.054 1 165 43 43 PHE CB C 43.732 0.017 1 166 43 43 PHE N N 117.930 0.03 1 167 44 44 THR H H 9.591 0.003 1 168 44 44 THR C C 173.582 . 1 169 44 44 THR CA C 61.804 0.049 1 170 44 44 THR CB C 72.467 0.129 1 171 44 44 THR N N 118.129 0.06 1 172 45 45 LEU H H 9.493 0.004 1 173 45 45 LEU C C 175.899 . 1 174 45 45 LEU CA C 53.118 0.049 1 175 45 45 LEU CB C 44.067 0.006 1 176 45 45 LEU N N 126.658 0.044 1 177 46 46 SER H H 9.200 0.004 1 178 46 46 SER C C 172.422 . 1 179 46 46 SER CA C 58.569 0.025 1 180 46 46 SER CB C 64.586 0.08 1 181 46 46 SER N N 122.546 0.022 1 182 47 47 VAL H H 8.868 0.002 1 183 47 47 VAL C C 173.820 . 1 184 47 47 VAL CA C 59.684 0.067 1 185 47 47 VAL CB C 34.861 0.011 1 186 47 47 VAL N N 124.111 0.026 1 187 48 48 ARG H H 9.151 0.003 1 188 48 48 ARG C C 175.542 . 1 189 48 48 ARG CA C 54.361 0.052 1 190 48 48 ARG CB C 30.781 0.068 1 191 48 48 ARG N N 127.963 0.016 1 192 49 49 ARG H H 9.367 0.002 1 193 49 49 ARG C C 174.992 . 1 194 49 49 ARG CA C 54.972 . 1 195 49 49 ARG CB C 31.097 . 1 196 49 49 ARG N N 130.862 0.015 1 197 50 50 ASN H H 9.231 0.002 1 198 50 50 ASN C C 175.450 . 1 199 50 50 ASN CA C 54.092 0.012 1 200 50 50 ASN CB C 36.982 0.008 1 201 50 50 ASN N N 125.267 0.007 1 202 51 51 GLY H H 9.456 0.003 1 203 51 51 GLY C C 172.224 . 1 204 51 51 GLY CA C 45.587 0.037 1 205 51 51 GLY N N 106.758 0.024 1 206 52 52 ALA H H 7.906 0.003 1 207 52 52 ALA C C 174.938 . 1 208 52 52 ALA CA C 50.107 0.035 1 209 52 52 ALA CB C 21.361 0.008 1 210 52 52 ALA N N 123.551 0.017 1 211 53 53 VAL H H 8.578 0.002 1 212 53 53 VAL C C 174.857 . 1 213 53 53 VAL CA C 60.690 0.063 1 214 53 53 VAL CB C 33.177 0.044 1 215 53 53 VAL N N 120.478 0.029 1 216 54 54 THR H H 8.777 0.002 1 217 54 54 THR C C 171.302 . 1 218 54 54 THR CA C 60.123 0.051 1 219 54 54 THR CB C 70.542 . 1 220 54 54 THR N N 124.547 0.023 1 221 55 55 HIS H H 8.205 0.003 1 222 55 55 HIS C C 174.538 . 1 223 55 55 HIS CA C 54.188 0.031 1 224 55 55 HIS CB C 32.138 0.043 1 225 55 55 HIS N N 126.243 0.043 1 226 56 56 ILE H H 9.701 0.001 1 227 56 56 ILE C C 175.357 . 1 228 56 56 ILE CA C 58.660 0.014 1 229 56 56 ILE N N 124.452 0.043 1 230 57 57 LYS H H 8.808 0.002 1 231 57 57 LYS C C 175.816 . 1 232 57 57 LYS CA C 58.303 . 1 233 57 57 LYS CB C 33.095 . 1 234 57 57 LYS N N 127.943 0.016 1 235 58 58 ILE H H 8.699 0.002 1 236 58 58 ILE C C 175.725 . 1 237 58 58 ILE CA C 59.977 0.039 1 238 58 58 ILE CB C 38.741 . 1 239 58 58 ILE N N 121.497 0.057 1 240 59 59 GLN H H 8.680 0.003 1 241 59 59 GLN C C 174.475 . 1 242 59 59 GLN CA C 55.268 0.02 1 243 59 59 GLN CB C 27.257 0.026 1 244 59 59 GLN N N 130.205 0.035 1 245 60 60 ASN H H 8.270 0.003 1 246 60 60 ASN C C 176.435 . 1 247 60 60 ASN CA C 50.185 0.008 1 248 60 60 ASN CB C 39.355 0.056 1 249 60 60 ASN N N 123.352 0.031 1 250 61 61 THR H H 7.962 0.004 1 251 61 61 THR C C 175.402 . 1 252 61 61 THR CA C 61.205 0.008 1 253 61 61 THR CB C 69.585 0.008 1 254 61 61 THR N N 114.211 0.039 1 255 62 62 GLY H H 7.922 0.0 1 256 62 62 GLY C C 173.795 . 1 257 62 62 GLY CA C 45.204 0.052 1 258 62 62 GLY N N 113.600 0.0 1 259 63 63 ASP H H 7.337 0.003 1 260 63 63 ASP C C 175.014 . 1 261 63 63 ASP CA C 54.303 0.062 1 262 63 63 ASP CB C 42.332 0.059 1 263 63 63 ASP N N 117.665 0.026 1 264 64 64 TYR H H 7.072 0.002 1 265 64 64 TYR C C 172.258 . 1 266 64 64 TYR CA C 56.416 0.036 1 267 64 64 TYR CB C 39.200 0.062 1 268 64 64 TYR N N 114.580 0.017 1 269 65 65 TYR H H 9.606 0.001 1 270 65 65 TYR C C 175.949 . 1 271 65 65 TYR CA C 55.728 0.043 1 272 65 65 TYR CB C 41.170 0.03 1 273 65 65 TYR N N 118.341 0.015 1 274 66 66 ASP H H 9.019 0.003 1 275 66 66 ASP C C 174.822 . 1 276 66 66 ASP CA C 53.381 0.043 1 277 66 66 ASP CB C 41.964 0.033 1 278 66 66 ASP N N 121.560 0.025 1 279 67 67 LEU H H 7.324 0.003 1 280 67 67 LEU C C 178.046 . 1 281 67 67 LEU CA C 52.714 0.045 1 282 67 67 LEU CB C 39.428 . 1 283 67 67 LEU N N 118.810 0.047 1 284 68 68 TYR H H 8.335 0.002 1 285 68 68 TYR C C 175.526 . 1 286 68 68 TYR CA C 61.189 0.129 1 287 68 68 TYR CB C 33.740 0.054 1 288 68 68 TYR N N 116.540 0.034 1 289 69 69 GLY H H 6.630 0.003 1 290 69 69 GLY C C 173.161 . 1 291 69 69 GLY CA C 43.241 0.058 1 292 69 69 GLY N N 104.801 0.035 1 293 70 70 GLY H H 7.896 0.003 1 294 70 70 GLY C C 173.683 . 1 295 70 70 GLY CA C 44.364 0.114 1 296 70 70 GLY N N 107.147 0.026 1 297 71 71 GLU H H 8.224 0.003 1 298 71 71 GLU C C 173.941 . 1 299 71 71 GLU CA C 55.981 0.065 1 300 71 71 GLU CB C 29.286 0.015 1 301 71 71 GLU N N 122.467 0.017 1 302 72 72 LYS H H 7.533 0.004 1 303 72 72 LYS C C 176.484 . 1 304 72 72 LYS CA C 54.472 0.043 1 305 72 72 LYS CB C 34.362 0.034 1 306 72 72 LYS N N 119.130 0.016 1 307 73 73 PHE H H 9.060 0.002 1 308 73 73 PHE C C 175.869 . 1 309 73 73 PHE CA C 56.705 0.033 1 310 73 73 PHE CB C 43.765 0.042 1 311 73 73 PHE N N 118.148 0.022 1 312 74 74 ALA H H 9.297 0.003 1 313 74 74 ALA C C 178.350 . 1 314 74 74 ALA CA C 54.090 0.049 1 315 74 74 ALA CB C 19.121 0.022 1 316 74 74 ALA N N 123.302 0.033 1 317 75 75 THR H H 7.091 0.003 1 318 75 75 THR C C 173.697 . 1 319 75 75 THR CA C 58.626 0.001 1 320 75 75 THR CB C 73.072 0.047 1 321 75 75 THR N N 102.576 0.018 1 322 76 76 LEU H H 7.752 0.001 1 323 76 76 LEU C C 178.300 . 1 324 76 76 LEU CA C 56.595 0.069 1 325 76 76 LEU CB C 40.100 0.015 1 326 76 76 LEU N N 122.881 0.0 1 327 77 77 ALA H H 8.384 0.002 1 328 77 77 ALA C C 179.841 . 1 329 77 77 ALA CA C 55.001 0.058 1 330 77 77 ALA CB C 17.343 0.014 1 331 77 77 ALA N N 119.231 0.012 1 332 78 78 GLU H H 7.631 0.005 1 333 78 78 GLU C C 177.895 . 1 334 78 78 GLU CA C 58.911 0.021 1 335 78 78 GLU CB C 30.153 0.03 1 336 78 78 GLU N N 117.261 0.041 1 337 79 79 LEU H H 6.816 0.003 1 338 79 79 LEU CA C 58.148 . 1 339 79 79 LEU CB C 40.715 . 1 340 79 79 LEU N N 123.222 0.023 1 341 80 80 VAL C C 177.217 . 1 342 80 80 VAL CA C 66.842 0.059 1 343 80 80 VAL CB C 30.654 . 1 344 81 81 GLN H H 7.908 0.005 1 345 81 81 GLN C C 177.896 . 1 346 81 81 GLN CA C 58.648 0.01 1 347 81 81 GLN CB C 27.246 0.05 1 348 81 81 GLN N N 117.772 0.022 1 349 82 82 TYR H H 7.759 0.002 1 350 82 82 TYR CA C 61.813 0.016 1 351 82 82 TYR CB C 38.370 . 1 352 82 82 TYR N N 118.882 0.026 1 353 83 83 TYR C C 177.647 . 1 354 83 83 TYR CA C 62.259 . 1 355 83 83 TYR CB C 37.239 . 1 356 84 84 MET H H 8.152 0.004 1 357 84 84 MET C C 177.607 . 1 358 84 84 MET CA C 58.859 0.031 1 359 84 84 MET CB C 33.324 0.057 1 360 84 84 MET N N 120.446 0.023 1 361 85 85 GLU H H 7.354 0.003 1 362 85 85 GLU C C 176.185 . 1 363 85 85 GLU CA C 56.506 . 1 364 85 85 GLU CB C 29.820 . 1 365 85 85 GLU N N 115.407 0.021 1 366 86 86 HIS H H 7.408 0.0 1 367 86 86 HIS C C 175.037 . 1 368 86 86 HIS N N 118.763 . 1 369 87 87 HIS H H 8.089 0.003 1 370 87 87 HIS CA C 53.799 . 1 371 87 87 HIS CB C 30.957 . 1 372 87 87 HIS N N 122.751 0.008 1 373 89 89 GLN C C 174.941 . 1 374 89 89 GLN CA C 55.840 . 1 375 89 89 GLN CB C 28.704 . 1 376 90 90 LEU H H 8.170 0.005 1 377 90 90 LEU C C 174.295 . 1 378 90 90 LEU CA C 53.187 . 1 379 90 90 LEU CB C 41.494 . 1 380 90 90 LEU N N 121.645 0.035 1 381 91 91 LYS H H 8.661 0.005 1 382 91 91 LYS CA C 54.379 . 1 383 91 91 LYS CB C 34.784 . 1 384 91 91 LYS N N 125.436 0.03 1 385 92 92 GLU H H 8.424 . 1 386 92 92 GLU N N 122.794 . 1 387 93 93 LYS H H 8.579 . 1 388 93 93 LYS N N 124.635 . 1 389 94 94 ASN C C 175.819 . 1 390 94 94 ASN CA C 53.292 . 1 391 95 95 GLY H H 7.912 0.003 1 392 95 95 GLY C C 173.889 . 1 393 95 95 GLY CA C 44.594 0.068 1 394 95 95 GLY N N 108.941 0.02 1 395 96 96 ASP H H 8.217 0.003 1 396 96 96 ASP CA C 54.259 . 1 397 96 96 ASP CB C 40.775 . 1 398 96 96 ASP N N 123.193 0.048 1 399 97 97 VAL C C 176.313 . 1 400 97 97 VAL CA C 62.052 0.037 1 401 97 97 VAL CB C 32.671 . 1 402 98 98 ILE H H 8.292 0.003 1 403 98 98 ILE C C 173.918 . 1 404 98 98 ILE CA C 59.910 0.053 1 405 98 98 ILE CB C 37.999 . 1 406 98 98 ILE N N 127.662 0.038 1 407 99 99 GLU H H 8.058 0.004 1 408 99 99 GLU C C 175.200 . 1 409 99 99 GLU CA C 54.366 0.051 1 410 99 99 GLU CB C 31.371 0.013 1 411 99 99 GLU N N 124.653 0.009 1 412 100 100 LEU H H 8.687 0.001 1 413 100 100 LEU CA C 52.890 . 1 414 100 100 LEU CB C 38.493 . 1 415 100 100 LEU N N 125.864 0.004 1 416 101 101 LYS C C 176.466 . 1 417 102 102 TYR H H 7.751 0.003 1 418 102 102 TYR CA C 52.416 . 1 419 102 102 TYR CB C 39.804 . 1 420 102 102 TYR N N 117.012 0.059 1 421 103 103 PRO C C 176.355 . 1 422 103 103 PRO CA C 62.354 . 1 423 103 103 PRO CB C 31.169 . 1 424 104 104 LEU H H 8.655 0.001 1 425 104 104 LEU C C 175.664 . 1 426 104 104 LEU CA C 54.038 0.036 1 427 104 104 LEU CB C 40.882 0.048 1 428 104 104 LEU N N 129.177 0.013 1 429 105 105 ASN H H 8.536 0.002 1 430 105 105 ASN C C 175.415 . 1 431 105 105 ASN CA C 53.238 0.086 1 432 105 105 ASN CB C 38.488 0.023 1 433 105 105 ASN N N 126.420 0.028 1 434 106 106 CYS H H 8.593 0.002 1 435 106 106 CYS CA C 58.876 . 1 436 106 106 CYS CB C 26.864 . 1 437 106 106 CYS N N 122.700 0.023 1 438 111 111 SER C C 174.590 . 1 439 111 111 SER CA C 58.068 0.022 1 440 111 111 SER CB C 63.463 0.02 1 441 112 112 GLU H H 7.580 0.003 1 442 112 112 GLU C C 178.240 . 1 443 112 112 GLU CA C 55.194 0.016 1 444 112 112 GLU CB C 27.144 0.024 1 445 112 112 GLU N N 122.521 0.02 1 446 113 113 ARG H H 8.791 0.002 1 447 113 113 ARG C C 175.021 . 1 448 113 113 ARG CA C 57.099 0.053 1 449 113 113 ARG CB C 28.646 0.024 1 450 113 113 ARG N N 120.672 0.018 1 451 114 114 TRP H H 6.253 0.005 1 452 114 114 TRP C C 176.148 . 1 453 114 114 TRP CA C 53.982 0.036 1 454 114 114 TRP CB C 28.740 0.077 1 455 114 114 TRP N N 110.125 0.033 1 456 115 115 PHE H H 7.611 0.003 1 457 115 115 PHE C C 175.035 . 1 458 115 115 PHE CA C 57.330 0.062 1 459 115 115 PHE CB C 38.718 0.016 1 460 115 115 PHE N N 124.135 0.024 1 461 116 116 HIS H H 9.119 0.002 1 462 116 116 HIS CA C 56.255 . 1 463 116 116 HIS CB C 33.247 . 1 464 116 116 HIS N N 126.471 0.013 1 465 117 117 GLY C C 173.843 . 1 466 117 117 GLY CA C 47.143 . 1 467 118 118 HIS H H 8.765 0.004 1 468 118 118 HIS C C 172.708 . 1 469 118 118 HIS CA C 56.211 0.011 1 470 118 118 HIS CB C 27.237 0.004 1 471 118 118 HIS N N 127.705 0.021 1 472 119 119 LEU H H 7.763 0.002 1 473 119 119 LEU C C 174.922 . 1 474 119 119 LEU CA C 54.278 0.046 1 475 119 119 LEU CB C 44.251 0.043 1 476 119 119 LEU N N 131.156 0.023 1 477 120 120 SER H H 8.937 0.003 1 478 120 120 SER C C 175.642 . 1 479 120 120 SER CA C 57.085 0.074 1 480 120 120 SER CB C 65.278 0.072 1 481 120 120 SER N N 123.524 0.018 1 482 121 121 GLY H H 9.942 0.003 1 483 121 121 GLY C C 176.253 . 1 484 121 121 GLY CA C 47.566 0.03 1 485 121 121 GLY N N 111.069 0.071 1 486 122 122 LYS H H 8.239 0.003 1 487 122 122 LYS C C 180.215 . 1 488 122 122 LYS CA C 58.276 0.048 1 489 122 122 LYS CB C 31.128 0.031 1 490 122 122 LYS N N 121.698 0.028 1 491 123 123 GLU H H 7.798 0.004 1 492 123 123 GLU C C 179.908 . 1 493 123 123 GLU CA C 58.689 0.028 1 494 123 123 GLU CB C 28.926 0.03 1 495 123 123 GLU N N 121.261 0.04 1 496 124 124 ALA H H 8.709 0.003 1 497 124 124 ALA C C 178.930 . 1 498 124 124 ALA CA C 54.678 0.03 1 499 124 124 ALA CB C 17.542 0.027 1 500 124 124 ALA N N 122.575 0.022 1 501 125 125 GLU H H 8.501 0.003 1 502 125 125 GLU C C 178.931 . 1 503 125 125 GLU CA C 59.527 0.047 1 504 125 125 GLU CB C 27.927 0.04 1 505 125 125 GLU N N 117.865 0.016 1 506 126 126 LYS H H 7.818 0.003 1 507 126 126 LYS C C 178.219 . 1 508 126 126 LYS CA C 59.535 0.074 1 509 126 126 LYS CB C 31.506 0.012 1 510 126 126 LYS N N 123.179 0.026 1 511 127 127 LEU H H 7.777 0.002 1 512 127 127 LEU C C 179.573 . 1 513 127 127 LEU CA C 57.788 0.043 1 514 127 127 LEU CB C 41.799 0.048 1 515 127 127 LEU N N 119.523 0.02 1 516 128 128 LEU H H 8.345 0.002 1 517 128 128 LEU C C 179.777 . 1 518 128 128 LEU CA C 57.404 0.055 1 519 128 128 LEU CB C 41.542 0.057 1 520 128 128 LEU N N 116.899 0.017 1 521 129 129 THR H H 8.116 0.003 1 522 129 129 THR C C 175.148 . 1 523 129 129 THR CA C 65.858 0.04 1 524 129 129 THR CB C 68.349 0.026 1 525 129 129 THR N N 115.952 0.02 1 526 130 130 GLU H H 8.174 0.004 1 527 130 130 GLU C C 178.749 . 1 528 130 130 GLU CA C 58.591 0.044 1 529 130 130 GLU CB C 29.711 0.026 1 530 130 130 GLU N N 119.845 0.025 1 531 131 131 LYS H H 8.222 0.003 1 532 131 131 LYS C C 177.265 . 1 533 131 131 LYS CA C 55.128 0.018 1 534 131 131 LYS CB C 33.428 0.02 1 535 131 131 LYS N N 114.192 0.019 1 536 132 132 GLY H H 7.011 0.003 1 537 132 132 GLY C C 170.889 . 1 538 132 132 GLY CA C 43.386 0.011 1 539 132 132 GLY N N 107.223 0.036 1 540 133 133 LYS H H 8.428 0.002 1 541 133 133 LYS C C 175.370 . 1 542 133 133 LYS CA C 53.709 0.036 1 543 133 133 LYS CB C 34.792 0.062 1 544 133 133 LYS N N 116.350 0.015 1 545 134 134 HIS H H 9.003 0.003 1 546 134 134 HIS C C 177.728 . 1 547 134 134 HIS CA C 60.281 0.034 1 548 134 134 HIS CB C 29.928 0.029 1 549 134 134 HIS N N 121.582 0.018 1 550 135 135 GLY H H 8.466 0.002 1 551 135 135 GLY C C 175.662 . 1 552 135 135 GLY CA C 44.491 0.016 1 553 135 135 GLY N N 116.611 0.015 1 554 136 136 SER H H 8.628 0.002 1 555 136 136 SER C C 172.862 . 1 556 136 136 SER CA C 59.972 0.02 1 557 136 136 SER CB C 62.861 0.002 1 558 136 136 SER N N 121.257 0.027 1 559 137 137 PHE H H 7.517 0.003 1 560 137 137 PHE C C 171.087 . 1 561 137 137 PHE CA C 54.759 0.038 1 562 137 137 PHE CB C 43.478 0.013 1 563 137 137 PHE N N 117.449 0.023 1 564 138 138 LEU H H 9.025 0.002 1 565 138 138 LEU C C 174.593 . 1 566 138 138 LEU CA C 53.669 0.02 1 567 138 138 LEU CB C 43.900 0.041 1 568 138 138 LEU N N 115.857 0.021 1 569 139 139 VAL H H 9.293 0.002 1 570 139 139 VAL C C 173.280 . 1 571 139 139 VAL CA C 60.009 0.017 1 572 139 139 VAL CB C 33.715 0.056 1 573 139 139 VAL N N 120.426 0.018 1 574 140 140 ARG H H 9.489 0.003 1 575 140 140 ARG C C 174.691 . 1 576 140 140 ARG CA C 52.530 0.021 1 577 140 140 ARG CB C 33.633 0.045 1 578 140 140 ARG N N 124.248 0.019 1 579 141 141 GLU H H 8.639 0.003 1 580 141 141 GLU C C 176.839 . 1 581 141 141 GLU CA C 56.839 0.044 1 582 141 141 GLU CB C 29.726 0.035 1 583 141 141 GLU N N 120.835 0.022 1 584 142 142 SER H H 7.710 0.003 1 585 142 142 SER C C 176.443 . 1 586 142 142 SER CA C 57.196 0.018 1 587 142 142 SER CB C 62.681 0.005 1 588 142 142 SER N N 115.802 0.02 1 589 143 143 GLN H H 10.145 0.002 1 590 143 143 GLN CB C 27.859 . 1 591 143 143 GLN N N 129.314 0.028 1 592 146 146 PRO C C 177.857 . 1 593 146 146 PRO CA C 63.848 0.038 1 594 146 146 PRO CB C 30.589 0.006 1 595 147 147 GLY H H 8.760 0.002 1 596 147 147 GLY C C 173.098 . 1 597 147 147 GLY CA C 44.796 0.031 1 598 147 147 GLY N N 116.388 0.012 1 599 148 148 ASP H H 7.908 0.003 1 600 148 148 ASP C C 176.483 . 1 601 148 148 ASP CA C 53.169 0.057 1 602 148 148 ASP CB C 41.416 0.017 1 603 148 148 ASP N N 119.536 0.015 1 604 149 149 PHE H H 9.087 0.003 1 605 149 149 PHE C C 173.078 . 1 606 149 149 PHE CA C 56.781 0.039 1 607 149 149 PHE CB C 42.894 0.018 1 608 149 149 PHE N N 118.477 0.023 1 609 150 150 VAL H H 9.504 0.003 1 610 150 150 VAL C C 174.792 . 1 611 150 150 VAL CA C 60.866 0.052 1 612 150 150 VAL CB C 36.575 0.02 1 613 150 150 VAL N N 118.484 0.023 1 614 151 151 LEU H H 9.388 0.002 1 615 151 151 LEU C C 174.893 . 1 616 151 151 LEU CA C 53.167 0.048 1 617 151 151 LEU CB C 43.703 0.039 1 618 151 151 LEU N N 129.616 0.024 1 619 152 152 SER H H 9.110 0.002 1 620 152 152 SER C C 172.707 . 1 621 152 152 SER CA C 58.742 0.037 1 622 152 152 SER CB C 64.206 0.008 1 623 152 152 SER N N 126.190 0.034 1 624 153 153 VAL H H 8.855 0.002 1 625 153 153 VAL C C 174.456 . 1 626 153 153 VAL CA C 59.284 0.039 1 627 153 153 VAL CB C 35.146 0.019 1 628 153 153 VAL N N 123.224 0.061 1 629 154 154 ARG H H 9.009 0.002 1 630 154 154 ARG C C 175.234 . 1 631 154 154 ARG CA C 54.565 0.038 1 632 154 154 ARG CB C 30.746 0.02 1 633 154 154 ARG N N 129.214 0.018 1 634 155 155 THR H H 8.800 0.003 1 635 155 155 THR C C 174.709 . 1 636 155 155 THR CA C 60.631 0.049 1 637 155 155 THR CB C 70.077 0.059 1 638 155 155 THR N N 122.567 0.021 1 639 156 156 GLY H H 9.834 0.005 1 640 156 156 GLY C C 173.153 . 1 641 156 156 GLY CA C 44.667 0.021 1 642 156 156 GLY N N 113.163 0.029 1 643 157 157 ASP H H 8.322 0.003 1 644 157 157 ASP C C 176.120 . 1 645 157 157 ASP CA C 53.650 0.025 1 646 157 157 ASP CB C 41.711 0.002 1 647 157 157 ASP N N 121.556 0.027 1 648 158 158 ASP H H 8.464 0.003 1 649 158 158 ASP C C 176.535 . 1 650 158 158 ASP CA C 54.618 0.039 1 651 158 158 ASP CB C 40.478 0.023 1 652 158 158 ASP N N 121.350 0.024 1 653 159 159 LYS H H 8.268 0.002 1 654 159 159 LYS C C 177.228 . 1 655 159 159 LYS CA C 55.968 0.036 1 656 159 159 LYS CB C 31.728 0.004 1 657 159 159 LYS N N 120.807 0.018 1 658 160 160 GLY H H 8.185 0.002 1 659 160 160 GLY C C 174.451 . 1 660 160 160 GLY CA C 45.151 0.038 1 661 160 160 GLY N N 109.846 0.018 1 662 161 161 GLU H H 8.387 0.002 1 663 161 161 GLU C C 176.886 . 1 664 161 161 GLU CA C 56.453 0.024 1 665 161 161 GLU CB C 29.328 0.02 1 666 161 161 GLU N N 121.251 0.021 1 667 162 162 SER H H 8.284 0.002 1 668 162 162 SER CA C 58.117 . 1 669 162 162 SER CB C 63.786 . 1 670 162 162 SER N N 116.201 0.017 1 671 163 163 ASN C C 175.141 . 1 672 163 163 ASN CA C 53.391 . 1 673 163 163 ASN CB C 38.205 . 1 674 164 164 ASP H H 8.177 0.002 1 675 164 164 ASP C C 176.786 . 1 676 164 164 ASP CA C 54.143 0.04 1 677 164 164 ASP CB C 40.451 0.027 1 678 164 164 ASP N N 119.842 0.035 1 679 165 165 GLY H H 8.175 0.003 1 680 165 165 GLY C C 174.217 . 1 681 165 165 GLY CA C 45.191 0.035 1 682 165 165 GLY N N 109.171 0.017 1 683 166 166 LYS H H 7.939 0.002 1 684 166 166 LYS C C 176.630 . 1 685 166 166 LYS CA C 55.659 0.06 1 686 166 166 LYS CB C 32.354 0.0 1 687 166 166 LYS N N 121.151 0.019 1 688 167 167 SER H H 8.226 0.003 1 689 167 167 SER C C 173.995 . 1 690 167 167 SER CA C 57.989 0.058 1 691 167 167 SER CB C 63.887 0.004 1 692 167 167 SER N N 117.859 0.013 1 693 168 168 LYS H H 8.611 0.002 1 694 168 168 LYS C C 174.923 . 1 695 168 168 LYS CA C 55.617 0.046 1 696 168 168 LYS CB C 33.686 0.03 1 697 168 168 LYS N N 123.808 0.018 1 698 169 169 VAL H H 8.198 0.002 1 699 169 169 VAL C C 174.172 . 1 700 169 169 VAL CA C 60.271 0.031 1 701 169 169 VAL CB C 33.470 0.064 1 702 169 169 VAL N N 122.950 0.021 1 703 170 170 THR H H 8.756 0.003 1 704 170 170 THR C C 171.679 . 1 705 170 170 THR CA C 61.455 0.044 1 706 170 170 THR CB C 69.547 0.047 1 707 170 170 THR N N 125.379 0.031 1 708 171 171 HIS H H 9.007 0.003 1 709 171 171 HIS C C 174.079 . 1 710 171 171 HIS CA C 54.335 0.029 1 711 171 171 HIS CB C 33.164 0.017 1 712 171 171 HIS N N 126.310 0.018 1 713 172 172 VAL H H 9.516 0.002 1 714 172 172 VAL C C 175.009 . 1 715 172 172 VAL CA C 60.823 0.052 1 716 172 172 VAL CB C 34.109 0.022 1 717 172 172 VAL N N 125.268 0.015 1 718 173 173 MET H H 9.329 0.002 1 719 173 173 MET C C 175.074 . 1 720 173 173 MET CA C 55.758 0.035 1 721 173 173 MET CB C 31.011 0.081 1 722 173 173 MET N N 129.132 0.028 1 723 174 174 ILE H H 9.264 0.002 1 724 174 174 ILE C C 175.882 . 1 725 174 174 ILE CA C 59.159 0.062 1 726 174 174 ILE CB C 38.798 0.04 1 727 174 174 ILE N N 127.906 0.033 1 728 175 175 ARG H H 8.542 0.002 1 729 175 175 ARG C C 175.933 . 1 730 175 175 ARG CA C 55.360 0.062 1 731 175 175 ARG CB C 30.436 0.004 1 732 175 175 ARG N N 127.109 0.019 1 733 176 176 CYS H H 8.694 0.002 1 734 176 176 CYS C C 174.693 . 1 735 176 176 CYS CA C 56.910 0.05 1 736 176 176 CYS CB C 27.614 0.069 1 737 176 176 CYS N N 125.232 0.019 1 738 177 177 GLN H H 8.544 0.003 1 739 177 177 GLN C C 175.198 . 1 740 177 177 GLN CA C 54.606 0.046 1 741 177 177 GLN CB C 30.632 0.06 1 742 177 177 GLN N N 127.803 0.016 1 743 178 178 GLU H H 9.233 0.002 1 744 178 178 GLU C C 174.960 . 1 745 178 178 GLU CA C 56.952 0.076 1 746 178 178 GLU CB C 26.753 0.019 1 747 178 178 GLU N N 125.493 0.032 1 748 179 179 LEU H H 8.257 0.003 1 749 179 179 LEU C C 175.393 . 1 750 179 179 LEU CA C 56.106 0.015 1 751 179 179 LEU CB C 38.371 0.034 1 752 179 179 LEU N N 109.896 0.022 1 753 180 180 LYS H H 7.465 0.003 1 754 180 180 LYS C C 175.919 . 1 755 180 180 LYS CA C 53.611 0.043 1 756 180 180 LYS CB C 35.389 0.041 1 757 180 180 LYS N N 118.743 0.023 1 758 181 181 TYR H H 9.254 0.001 1 759 181 181 TYR C C 176.091 . 1 760 181 181 TYR CA C 56.453 0.027 1 761 181 181 TYR CB C 41.486 0.022 1 762 181 181 TYR N N 119.840 0.025 1 763 182 182 ASP H H 8.973 0.003 1 764 182 182 ASP C C 174.983 . 1 765 182 182 ASP CA C 53.744 0.068 1 766 182 182 ASP CB C 44.018 0.043 1 767 182 182 ASP N N 119.646 0.038 1 768 183 183 VAL H H 7.797 0.008 1 769 183 183 VAL C C 176.244 . 1 770 183 183 VAL CA C 59.728 0.04 1 771 183 183 VAL CB C 29.371 0.04 1 772 183 183 VAL N N 110.495 0.029 1 773 184 184 GLY H H 9.008 0.002 1 774 184 184 GLY C C 173.637 . 1 775 184 184 GLY CA C 44.790 0.024 1 776 184 184 GLY N N 110.880 0.031 1 777 185 185 GLY H H 7.421 0.003 1 778 185 185 GLY C C 172.483 . 1 779 185 185 GLY CA C 43.203 0.03 1 780 185 185 GLY N N 107.586 0.025 1 781 186 186 GLY H H 8.112 0.002 1 782 186 186 GLY C C 173.720 . 1 783 186 186 GLY CA C 44.456 0.035 1 784 186 186 GLY N N 108.458 0.023 1 785 187 187 GLU H H 8.288 0.003 1 786 187 187 GLU C C 174.183 . 1 787 187 187 GLU CA C 56.150 0.041 1 788 187 187 GLU CB C 29.199 0.02 1 789 187 187 GLU N N 122.840 0.018 1 790 188 188 ARG H H 7.854 0.003 1 791 188 188 ARG C C 176.430 . 1 792 188 188 ARG CA C 53.960 0.042 1 793 188 188 ARG CB C 31.435 0.008 1 794 188 188 ARG N N 119.798 0.019 1 795 189 189 PHE H H 9.390 0.002 1 796 189 189 PHE C C 176.335 . 1 797 189 189 PHE CA C 57.349 0.028 1 798 189 189 PHE CB C 43.073 0.029 1 799 189 189 PHE N N 120.847 0.019 1 800 190 190 ASP H H 9.931 0.002 1 801 190 190 ASP C C 175.410 . 1 802 190 190 ASP CA C 55.696 0.061 1 803 190 190 ASP CB C 41.209 0.042 1 804 190 190 ASP N N 120.901 0.019 1 805 191 191 SER H H 7.497 0.003 1 806 191 191 SER C C 173.926 . 1 807 191 191 SER CA C 56.165 0.044 1 808 191 191 SER CB C 66.130 . 1 809 191 191 SER N N 109.414 0.035 1 810 192 192 LEU H H 8.636 0.003 1 811 192 192 LEU C C 178.375 . 1 812 192 192 LEU CA C 56.780 0.048 1 813 192 192 LEU CB C 41.242 0.0 1 814 192 192 LEU N N 122.987 0.016 1 815 193 193 THR H H 7.943 0.003 1 816 193 193 THR C C 175.480 . 1 817 193 193 THR CA C 66.761 0.078 1 818 193 193 THR CB C 68.202 0.046 1 819 193 193 THR N N 115.255 0.026 1 820 194 194 ASP H H 7.657 0.002 1 821 194 194 ASP C C 177.993 . 1 822 194 194 ASP CA C 56.904 0.075 1 823 194 194 ASP CB C 39.921 0.06 1 824 194 194 ASP N N 121.500 0.022 1 825 195 195 LEU H H 6.942 0.004 1 826 195 195 LEU C C 177.440 . 1 827 195 195 LEU CA C 58.519 0.071 1 828 195 195 LEU CB C 41.022 0.014 1 829 195 195 LEU N N 123.072 0.029 1 830 196 196 VAL H H 8.002 0.002 1 831 196 196 VAL C C 177.231 . 1 832 196 196 VAL CA C 66.901 0.042 1 833 196 196 VAL CB C 30.487 0.047 1 834 196 196 VAL N N 120.922 0.026 1 835 197 197 GLU H H 8.161 0.003 1 836 197 197 GLU C C 179.757 . 1 837 197 197 GLU CA C 58.671 0.038 1 838 197 197 GLU CB C 28.276 0.028 1 839 197 197 GLU N N 116.666 0.022 1 840 198 198 HIS H H 7.629 0.003 1 841 198 198 HIS C C 178.741 . 1 842 198 198 HIS CA C 60.321 0.02 1 843 198 198 HIS CB C 30.405 0.024 1 844 198 198 HIS N N 119.227 0.024 1 845 199 199 TYR H H 7.838 0.004 1 846 199 199 TYR CA C 61.017 0.057 1 847 199 199 TYR CB C 36.038 0.029 1 848 199 199 TYR N N 118.172 0.025 1 849 200 200 LYS H H 7.981 0.003 1 850 200 200 LYS C C 178.170 . 1 851 200 200 LYS CA C 58.665 0.046 1 852 200 200 LYS CB C 32.127 0.003 1 853 200 200 LYS N N 122.466 0.028 1 854 201 201 LYS H H 6.769 0.003 1 855 201 201 LYS C C 176.030 . 1 856 201 201 LYS CA C 56.981 0.036 1 857 201 201 LYS CB C 32.851 0.001 1 858 201 201 LYS N N 117.695 0.035 1 859 202 202 ASN H H 7.486 0.003 1 860 202 202 ASN CA C 50.076 . 1 861 202 202 ASN CB C 39.496 . 1 862 202 202 ASN N N 118.098 0.023 1 863 203 203 PRO C C 177.397 . 1 864 203 203 PRO CA C 62.925 0.043 1 865 203 203 PRO CB C 31.304 0.005 1 866 204 204 MET H H 8.759 0.002 1 867 204 204 MET C C 173.661 . 1 868 204 204 MET CA C 54.821 0.022 1 869 204 204 MET CB C 35.569 0.049 1 870 204 204 MET N N 122.843 0.018 1 871 205 205 VAL H H 8.374 0.002 1 872 205 205 VAL C C 174.628 . 1 873 205 205 VAL CA C 60.373 0.013 1 874 205 205 VAL CB C 33.531 0.027 1 875 205 205 VAL N N 121.441 0.028 1 876 206 206 GLU H H 8.020 0.002 1 877 206 206 GLU C C 178.988 . 1 878 206 206 GLU CA C 53.751 0.034 1 879 206 206 GLU CB C 30.967 0.012 1 880 206 206 GLU N N 122.266 0.021 1 881 207 207 THR H H 8.231 0.003 1 882 207 207 THR C C 175.774 . 1 883 207 207 THR CA C 65.611 0.02 1 884 207 207 THR CB C 68.825 0.05 1 885 207 207 THR N N 114.686 0.018 1 886 208 208 LEU H H 8.369 0.003 1 887 208 208 LEU C C 178.358 . 1 888 208 208 LEU CA C 55.440 0.057 1 889 208 208 LEU CB C 39.205 0.044 1 890 208 208 LEU N N 121.199 0.021 1 891 209 209 GLY H H 8.094 0.003 1 892 209 209 GLY C C 174.694 . 1 893 209 209 GLY CA C 44.793 0.028 1 894 209 209 GLY N N 107.978 0.018 1 895 210 210 THR H H 8.575 0.003 1 896 210 210 THR C C 172.997 . 1 897 210 210 THR CA C 63.741 0.054 1 898 210 210 THR CB C 68.137 0.041 1 899 210 210 THR N N 120.134 0.034 1 900 211 211 VAL H H 8.444 0.003 1 901 211 211 VAL C C 176.254 . 1 902 211 211 VAL CA C 61.681 0.022 1 903 211 211 VAL CB C 31.173 0.029 1 904 211 211 VAL N N 127.435 0.019 1 905 212 212 LEU H H 9.073 0.002 1 906 212 212 LEU C C 174.402 . 1 907 212 212 LEU CA C 52.795 0.053 1 908 212 212 LEU CB C 38.641 0.039 1 909 212 212 LEU N N 131.307 0.023 1 910 213 213 GLN H H 7.244 0.003 1 911 213 213 GLN C C 174.409 . 1 912 213 213 GLN CA C 55.114 0.018 1 913 213 213 GLN CB C 28.954 0.023 1 914 213 213 GLN N N 122.291 0.016 1 915 214 214 LEU H H 8.748 0.002 1 916 214 214 LEU C C 176.229 . 1 917 214 214 LEU CA C 52.977 . 1 918 214 214 LEU CB C 38.875 . 1 919 214 214 LEU N N 125.329 0.011 1 920 215 215 LYS H H 9.292 0.002 1 921 215 215 LYS C C 176.379 . 1 922 215 215 LYS CA C 57.178 0.045 1 923 215 215 LYS CB C 32.440 0.05 1 924 215 215 LYS N N 123.766 0.028 1 925 216 216 GLN H H 7.455 0.002 1 926 216 216 GLN CA C 53.141 . 1 927 216 216 GLN CB C 27.891 . 1 928 216 216 GLN N N 115.129 0.015 1 929 217 217 PRO C C 176.708 . 1 930 217 217 PRO CA C 61.132 . 1 931 217 217 PRO CB C 32.062 . 1 932 218 218 LEU H H 8.513 0.003 1 933 218 218 LEU C C 175.572 . 1 934 218 218 LEU CA C 53.599 0.033 1 935 218 218 LEU CB C 40.644 0.017 1 936 218 218 LEU N N 126.177 0.019 1 937 219 219 ASN H H 8.467 0.003 1 938 219 219 ASN C C 177.026 . 1 939 219 219 ASN CA C 52.530 0.031 1 940 219 219 ASN CB C 39.053 0.024 1 941 219 219 ASN N N 125.727 0.02 1 942 220 220 THR H H 8.430 0.003 1 943 220 220 THR C C 174.647 . 1 944 220 220 THR CA C 61.171 0.053 1 945 220 220 THR CB C 69.267 0.048 1 946 220 220 THR N N 114.158 0.02 1 947 221 221 THR H H 8.167 0.003 1 948 221 221 THR C C 173.964 . 1 949 221 221 THR CA C 61.417 0.028 1 950 221 221 THR CB C 69.304 0.081 1 951 221 221 THR N N 115.686 0.013 1 952 222 222 ARG H H 7.792 0.002 1 953 222 222 ARG CA C 57.268 . 1 954 222 222 ARG CB C 30.509 . 1 955 222 222 ARG N N 128.636 0.013 1 stop_ save_