data_28074 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain resonances of the nSH2 domain of SHP2 in complex with the ITIM of PD-1 ; _BMRB_accession_number 28074 _BMRB_flat_file_name bmr28074.str _Entry_type original _Submission_date 2020-02-09 _Accession_date 2020-02-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marasco Michelangelo . . 2 Kirkpatrick John P. . 3 Carlomagno Teresa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 696 "13C chemical shifts" 484 "15N chemical shifts" 116 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' 28075 'tSH2 domain in complex with the bidentate ITIM-ITSM peptide of PD-1, ITIM-bound state' 28076 'tSH2 domain in complex with the bidentate ITIM-ITSM peptide of PD-1, ITSM-bound state' stop_ _Original_release_date 2020-02-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, 15N chemical shift assignments of SHP2 SH2 domains in complex with PD-1 immune-tyrosine motifs ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32236803 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marasco Michelangelo . . 2 Kirkpatrick John P. . 3 Carlomagno Teresa . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 14 _Journal_issue 2 _Journal_ISSN 1874-270X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 179 _Page_last 188 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'nSH2 domain of SHP2 in complex with the ITIM of PD-1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label nsh2 $nsh2 ITIM $ITIM stop_ _System_molecular_weight 13399.87436 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_nsh2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common nsh2 _Molecular_mass 12003.5316 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; GPMASRRWFHPNITGVEAEN LLLTRGVDGSFLARPSKSNP GDFTLSVRRNGAVTHIKIQN TGDYYDLYGGEKFATLAELV QYYMEHHGQLKEKNGDVIEL KYPLNCA ; 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 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_ITIM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ITIM _Molecular_mass 1396.34276 _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence ; FSVDXGELDFQ ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 SER 3 VAL 4 ASP 5 PTR 6 GLY 7 GLU 8 LEU 9 ASP 10 PHE 11 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PTR _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common O-PHOSPHOTYROSINE _BMRB_code PTR _PDB_code PTR _Standard_residue_derivative . _Molecular_mass 261.168 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HO2P HO2P H . 0 . ? HO3P HO3P H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HO2P ? ? SING O3P HO3P ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $nsh2 Human 9606 Eukaryota Metazoa Homo sapiens ptpn11 $ITIM Human 9606 Eukaryota Metazoa Homo sapiens pdcd1 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 $nsh2 'recombinant technology' 'Escherichia coli' . . 'Tuner (DE3)' . $ITIM 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_peptide_excess _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ITIM 1.6 mM 'natural abundance' $nsh2 0.8 mM '[U-13C; U-15N]' MES 100.0 mM 'natural abundance' NaCl 150.0 mM 'natural abundance' TCEP 3.0 mM 'natural abundance' stop_ save_ save_protein_excess _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ITIM 0.6 mM 'natural abundance' $nsh2 0.8 mM '[U-13C; U-15N]' NaCl 150.0 mM 'natural abundance' TCEP 3.0 mM 'natural abundance' 'Deuterated PIPES' 100.0 mM [U-2H] 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 $peptide_excess save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $peptide_excess save_ save_nsh2-pep6-HNCOCAB_(H[N[co[{CA|ca[C]}]]])_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'nsh2-pep6-HNCOCAB (H[N[co[{CA|ca[C]}]]])' _Sample_label $peptide_excess save_ save_2D_1H-15N_HSQC/HMQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $peptide_excess save_ save_2D_1H-13C_HSQC/HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $peptide_excess save_ save_2D_1H-13C_HSQC/HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $peptide_excess save_ save_ITIM-NOESY_(H{[n(0)]+[c(0)]}_H{[n(0)]+[c(0)]}.through-space)_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'ITIM-NOESY (H{[n(0)]+[c(0)]}_H{[n(0)]+[c(0)]}.through-space)' _Sample_label $protein_excess save_ save_ITIM-TOCSY_(H{[n(0)]+[c(0)]}_H{[n(0)]+[c(0)]}.relayed)_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'ITIM-TOCSY (H{[n(0)]+[c(0)]}_H{[n(0)]+[c(0)]}.relayed)' _Sample_label $protein_excess save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $peptide_excess save_ ####################### # Sample conditions # ####################### save_Standard _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.150 . M pH 6.800 . pH pressure 1.000 . atm temperature 298.000 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio HDO C 13 'hydroxyl proton' ppm 4.78 internal indirect . . . 0.251 HDO H 1 'hydroxyl proton' ppm 4.78 internal indirect . . . 1.000 HDO N 15 'hydroxyl proton' ppm 4.78 internal indirect . . . 0.101 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '3D HNCO' '3D HNCACB' 'nsh2-pep6-HNCOCAB (H[N[co[{CA|ca[C]}]]])' '2D 1H-15N HSQC/HMQC' '2D 1H-13C HSQC/HMQC' 'ITIM-NOESY (H{[n(0)]+[c(0)]}_H{[n(0)]+[c(0)]}.through-space)' 'ITIM-TOCSY (H{[n(0)]+[c(0)]}_H{[n(0)]+[c(0)]}.relayed)' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $peptide_excess $protein_excess stop_ _Sample_conditions_label $Standard _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name nsh2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.997 . 1 2 1 1 GLY HA3 H 3.997 . 1 3 1 1 GLY CA C 43.547 . 1 4 2 2 PRO HA H 4.475 . 1 5 2 2 PRO HB2 H 1.913 . 2 6 2 2 PRO HB3 H 2.313 . 2 7 2 2 PRO HG2 H 2.007 . 1 8 2 2 PRO HG3 H 2.007 . 1 9 2 2 PRO HD2 H 3.586 . 2 10 2 2 PRO HD3 H 3.610 . 2 11 2 2 PRO C C 177.137 . 1 12 2 2 PRO CA C 63.286 0.011 1 13 2 2 PRO CB C 32.326 0.01 1 14 2 2 PRO CG C 27.106 . 1 15 2 2 PRO CD C 49.693 0.001 1 16 3 3 MET H H 8.610 0.003 1 17 3 3 MET HA H 4.451 0.002 1 18 3 3 MET HB2 H 2.018 0.003 1 19 3 3 MET HB3 H 2.018 0.003 1 20 3 3 MET HG2 H 2.507 . 1 21 3 3 MET HG3 H 2.507 . 1 22 3 3 MET HE H 1.920 . 1 23 3 3 MET C C 176.405 . 1 24 3 3 MET CA C 55.723 0.027 1 25 3 3 MET CB C 32.642 0.025 1 26 3 3 MET CG C 32.114 . 1 27 3 3 MET CE C 16.974 . 1 28 3 3 MET N N 120.372 0.008 1 29 4 4 ALA H H 8.214 0.007 1 30 4 4 ALA HA H 4.228 0.001 1 31 4 4 ALA HB H 1.345 0.001 1 32 4 4 ALA C C 177.630 . 1 33 4 4 ALA CA C 53.049 0.02 1 34 4 4 ALA CB C 19.078 0.01 1 35 4 4 ALA N N 124.885 0.068 1 36 5 5 SER H H 7.969 0.008 1 37 5 5 SER HA H 4.169 0.0 1 38 5 5 SER HB2 H 3.699 . 2 39 5 5 SER HB3 H 3.818 0.001 2 40 5 5 SER C C 174.511 . 1 41 5 5 SER CA C 58.550 0.018 1 42 5 5 SER CB C 63.642 0.004 1 43 5 5 SER N N 113.667 0.053 1 44 6 6 ARG H H 8.125 0.005 1 45 6 6 ARG HA H 3.893 0.004 1 46 6 6 ARG HB2 H 1.288 0.005 2 47 6 6 ARG HB3 H 1.099 0.005 2 48 6 6 ARG HG2 H 1.425 . 1 49 6 6 ARG HG3 H 1.425 . 1 50 6 6 ARG HD2 H 2.995 0.005 2 51 6 6 ARG HD3 H 3.098 . 2 52 6 6 ARG C C 176.448 . 1 53 6 6 ARG CA C 55.062 0.035 1 54 6 6 ARG CB C 29.389 0.017 1 55 6 6 ARG CG C 26.719 . 1 56 6 6 ARG CD C 43.347 0.002 1 57 6 6 ARG N N 121.346 0.049 1 58 7 7 ARG H H 8.365 0.004 1 59 7 7 ARG HA H 4.077 0.001 1 60 7 7 ARG HB2 H 1.907 0.004 2 61 7 7 ARG HB3 H 1.659 0.005 2 62 7 7 ARG HG2 H 1.742 0.0 2 63 7 7 ARG HG3 H 1.600 0.006 2 64 7 7 ARG HD2 H 3.227 . 2 65 7 7 ARG HD3 H 3.185 . 2 66 7 7 ARG C C 174.821 . 1 67 7 7 ARG CA C 58.100 0.006 1 68 7 7 ARG CB C 29.834 0.065 1 69 7 7 ARG CG C 27.572 0.003 1 70 7 7 ARG CD C 43.288 0.0 1 71 7 7 ARG N N 119.602 0.038 1 72 8 8 TRP H H 6.374 0.006 1 73 8 8 TRP HA H 4.891 0.004 1 74 8 8 TRP HB2 H 2.905 0.002 2 75 8 8 TRP HB3 H 3.689 0.004 2 76 8 8 TRP HD1 H 7.396 0.003 1 77 8 8 TRP HE1 H 10.577 0.003 1 78 8 8 TRP HE3 H 7.534 0.003 1 79 8 8 TRP HZ2 H 7.482 0.004 1 80 8 8 TRP HZ3 H 6.719 0.001 1 81 8 8 TRP HH2 H 6.653 0.002 1 82 8 8 TRP C C 175.138 . 1 83 8 8 TRP CA C 54.552 0.008 1 84 8 8 TRP CB C 29.507 0.029 1 85 8 8 TRP CD1 C 129.335 . 1 86 8 8 TRP CE3 C 121.713 . 1 87 8 8 TRP CZ2 C 114.292 . 1 88 8 8 TRP CZ3 C 120.440 . 1 89 8 8 TRP CH2 C 123.355 . 1 90 8 8 TRP N N 110.760 0.07 1 91 8 8 TRP NE1 N 131.486 0.043 1 92 9 9 PHE H H 7.660 0.002 1 93 9 9 PHE HA H 5.286 0.002 1 94 9 9 PHE HB2 H 2.336 0.004 2 95 9 9 PHE HB3 H 2.800 0.007 2 96 9 9 PHE HD1 H 7.052 0.001 1 97 9 9 PHE HD2 H 7.052 0.001 1 98 9 9 PHE HE1 H 7.252 . 1 99 9 9 PHE HE2 H 7.252 . 1 100 9 9 PHE HZ H 7.531 . 1 101 9 9 PHE C C 173.415 . 1 102 9 9 PHE CA C 57.028 0.045 1 103 9 9 PHE CB C 39.347 0.014 1 104 9 9 PHE CD1 C 131.630 . 1 105 9 9 PHE CD2 C 131.630 . 1 106 9 9 PHE CE1 C 130.802 . 1 107 9 9 PHE CE2 C 130.802 . 1 108 9 9 PHE CZ C 129.624 . 1 109 9 9 PHE N N 123.976 0.06 1 110 10 10 HIS H H 8.720 0.004 1 111 10 10 HIS HA H 4.945 0.003 1 112 10 10 HIS HB2 H 2.769 0.006 2 113 10 10 HIS HB3 H 3.062 0.005 2 114 10 10 HIS HD2 H 7.373 0.003 1 115 10 10 HIS HE1 H 7.305 0.006 1 116 10 10 HIS CA C 52.425 0.016 1 117 10 10 HIS CB C 33.356 0.006 1 118 10 10 HIS CD2 C 117.377 . 1 119 10 10 HIS CE1 C 135.592 . 1 120 10 10 HIS N N 129.883 0.024 1 121 11 11 PRO HA H 4.021 0.003 1 122 11 11 PRO HB2 H 2.408 0.001 2 123 11 11 PRO HB3 H 1.946 . 2 124 11 11 PRO HG2 H 2.018 0.002 2 125 11 11 PRO HG3 H 1.942 . 2 126 11 11 PRO HD2 H 3.872 0.0 2 127 11 11 PRO HD3 H 3.615 0.0 2 128 11 11 PRO C C 178.120 . 1 129 11 11 PRO CA C 63.567 0.026 1 130 11 11 PRO CB C 32.813 0.012 1 131 11 11 PRO CG C 26.869 0.004 1 132 11 11 PRO CD C 51.085 0.001 1 133 12 12 ASN H H 8.501 0.005 1 134 12 12 ASN HA H 4.886 0.006 1 135 12 12 ASN HB2 H 2.790 0.006 2 136 12 12 ASN HB3 H 2.982 0.005 2 137 12 12 ASN HD21 H 7.657 0.002 1 138 12 12 ASN HD22 H 6.946 0.002 1 139 12 12 ASN C C 174.704 . 1 140 12 12 ASN CA C 53.761 0.053 1 141 12 12 ASN CB C 39.326 0.016 1 142 12 12 ASN CG C 177.805 0.012 1 143 12 12 ASN N N 113.517 0.063 1 144 12 12 ASN ND2 N 113.366 0.178 1 145 13 13 ILE H H 6.799 0.009 1 146 13 13 ILE HA H 4.876 0.002 1 147 13 13 ILE HB H 1.981 . 1 148 13 13 ILE HG12 H 1.314 0.007 2 149 13 13 ILE HG13 H 1.392 0.01 2 150 13 13 ILE HG2 H 0.929 0.002 1 151 13 13 ILE HD1 H 0.692 0.001 1 152 13 13 ILE C C 175.424 . 1 153 13 13 ILE CA C 60.490 0.025 1 154 13 13 ILE CB C 41.573 0.007 1 155 13 13 ILE CG1 C 26.158 0.014 1 156 13 13 ILE CG2 C 17.768 . 1 157 13 13 ILE CD1 C 15.101 . 1 158 13 13 ILE N N 113.451 0.095 1 159 14 14 THR H H 8.372 0.007 1 160 14 14 THR HA H 4.728 0.002 1 161 14 14 THR HB H 4.727 0.002 1 162 14 14 THR HG2 H 1.325 0.001 1 163 14 14 THR C C 175.830 . 1 164 14 14 THR CA C 60.217 0.057 1 165 14 14 THR CB C 71.742 0.01 1 166 14 14 THR CG2 C 21.723 . 1 167 14 14 THR N N 113.024 0.08 1 168 15 15 GLY H H 9.496 0.005 1 169 15 15 GLY HA2 H 3.644 0.004 2 170 15 15 GLY HA3 H 3.563 0.007 2 171 15 15 GLY C C 175.505 . 1 172 15 15 GLY CA C 48.074 0.028 1 173 15 15 GLY N N 109.500 0.056 1 174 16 16 VAL H H 7.913 0.002 1 175 16 16 VAL HA H 3.671 0.003 1 176 16 16 VAL HB H 1.849 0.005 1 177 16 16 VAL HG1 H 0.886 0.006 2 178 16 16 VAL HG2 H 0.908 0.005 2 179 16 16 VAL C C 178.647 . 1 180 16 16 VAL CA C 66.057 0.011 1 181 16 16 VAL CB C 31.930 0.014 1 182 16 16 VAL CG1 C 20.955 0.018 2 183 16 16 VAL CG2 C 22.259 . 2 184 16 16 VAL N N 120.585 0.027 1 185 17 17 GLU H H 7.447 0.003 1 186 17 17 GLU HA H 4.095 0.002 1 187 17 17 GLU HB2 H 1.993 0.003 2 188 17 17 GLU HB3 H 2.296 . 2 189 17 17 GLU HG2 H 2.358 . 2 190 17 17 GLU HG3 H 2.288 0.003 2 191 17 17 GLU C C 179.647 . 1 192 17 17 GLU CA C 59.256 0.032 1 193 17 17 GLU CB C 29.942 0.009 1 194 17 17 GLU CG C 37.209 0.002 1 195 17 17 GLU N N 120.741 0.053 1 196 18 18 ALA H H 8.638 0.002 1 197 18 18 ALA HA H 3.863 0.0 1 198 18 18 ALA HB H 1.531 0.001 1 199 18 18 ALA C C 178.786 . 1 200 18 18 ALA CA C 55.139 0.032 1 201 18 18 ALA CB C 18.946 0.011 1 202 18 18 ALA N N 121.196 0.063 1 203 19 19 GLU H H 8.189 0.004 1 204 19 19 GLU HA H 3.863 . 1 205 19 19 GLU HB2 H 2.292 . 2 206 19 19 GLU HB3 H 2.178 0.002 2 207 19 19 GLU HG2 H 2.756 0.006 2 208 19 19 GLU HG3 H 2.098 0.007 2 209 19 19 GLU C C 177.195 . 1 210 19 19 GLU CA C 60.707 0.031 1 211 19 19 GLU CB C 28.628 0.015 1 212 19 19 GLU CG C 36.614 0.002 1 213 19 19 GLU N N 116.789 0.025 1 214 20 20 ASN H H 7.660 0.005 1 215 20 20 ASN HA H 4.429 0.001 1 216 20 20 ASN HB2 H 2.817 0.002 2 217 20 20 ASN HB3 H 2.877 0.001 2 218 20 20 ASN HD21 H 7.716 0.003 1 219 20 20 ASN HD22 H 6.914 0.001 1 220 20 20 ASN C C 178.625 . 1 221 20 20 ASN CA C 57.040 0.042 1 222 20 20 ASN CB C 38.775 0.01 1 223 20 20 ASN CG C 175.554 0.012 1 224 20 20 ASN N N 116.083 0.052 1 225 20 20 ASN ND2 N 112.779 0.153 1 226 21 21 LEU H H 8.493 0.006 1 227 21 21 LEU HA H 3.936 0.004 1 228 21 21 LEU HB2 H 1.716 0.002 2 229 21 21 LEU HB3 H 1.329 0.0 2 230 21 21 LEU HG H 1.645 0.001 1 231 21 21 LEU HD1 H 0.816 0.003 2 232 21 21 LEU HD2 H 0.835 . 2 233 21 21 LEU C C 178.977 . 1 234 21 21 LEU CA C 58.398 0.016 1 235 21 21 LEU CB C 42.661 0.007 1 236 21 21 LEU CG C 26.807 . 1 237 21 21 LEU CD1 C 24.035 . 2 238 21 21 LEU CD2 C 25.038 . 2 239 21 21 LEU N N 121.928 0.076 1 240 22 22 LEU H H 8.311 0.002 1 241 22 22 LEU HA H 3.676 0.002 1 242 22 22 LEU HB2 H 1.910 0.002 2 243 22 22 LEU HB3 H 0.994 0.003 2 244 22 22 LEU HG H 1.606 0.003 1 245 22 22 LEU HD1 H 0.683 0.002 2 246 22 22 LEU HD2 H 0.609 0.003 2 247 22 22 LEU C C 179.574 . 1 248 22 22 LEU CA C 58.132 0.027 1 249 22 22 LEU CB C 42.554 0.057 1 250 22 22 LEU CG C 27.827 . 1 251 22 22 LEU CD1 C 24.186 . 2 252 22 22 LEU CD2 C 26.941 . 2 253 22 22 LEU N N 118.599 0.032 1 254 23 23 LEU H H 8.361 0.003 1 255 23 23 LEU HA H 4.149 0.005 1 256 23 23 LEU HB2 H 1.938 0.003 2 257 23 23 LEU HB3 H 1.467 0.001 2 258 23 23 LEU HG H 1.701 0.002 1 259 23 23 LEU HD1 H 0.887 0.002 2 260 23 23 LEU HD2 H 0.620 0.001 2 261 23 23 LEU C C 177.873 . 1 262 23 23 LEU CA C 56.903 0.023 1 263 23 23 LEU CB C 41.311 0.013 1 264 23 23 LEU CG C 26.948 . 1 265 23 23 LEU CD1 C 25.284 . 2 266 23 23 LEU CD2 C 21.700 . 2 267 23 23 LEU N N 117.111 0.031 1 268 24 24 THR H H 7.751 0.006 1 269 24 24 THR HA H 4.445 0.003 1 270 24 24 THR HB H 4.167 0.001 1 271 24 24 THR HG1 H 5.105 0.002 1 272 24 24 THR HG2 H 1.297 0.002 1 273 24 24 THR C C 176.334 . 1 274 24 24 THR CA C 63.657 0.015 1 275 24 24 THR CB C 70.594 0.019 1 276 24 24 THR CG2 C 21.512 . 1 277 24 24 THR N N 109.197 0.027 1 278 25 25 ARG H H 8.456 0.001 1 279 25 25 ARG HA H 4.667 0.002 1 280 25 25 ARG HB2 H 2.001 0.003 2 281 25 25 ARG HB3 H 1.843 0.003 2 282 25 25 ARG HG2 H 1.711 0.008 2 283 25 25 ARG HG3 H 1.735 . 2 284 25 25 ARG HD2 H 3.183 0.0 1 285 25 25 ARG HD3 H 3.183 0.0 1 286 25 25 ARG C C 176.605 . 1 287 25 25 ARG CA C 55.695 0.032 1 288 25 25 ARG CB C 31.968 0.079 1 289 25 25 ARG CG C 27.157 0.001 1 290 25 25 ARG CD C 43.658 . 1 291 25 25 ARG N N 119.165 0.064 1 292 26 26 GLY H H 7.052 0.003 1 293 26 26 GLY HA2 H 4.465 0.002 2 294 26 26 GLY HA3 H 3.743 0.003 2 295 26 26 GLY C C 171.105 . 1 296 26 26 GLY CA C 43.845 0.011 1 297 26 26 GLY N N 106.858 0.045 1 298 27 27 VAL H H 8.959 0.003 1 299 27 27 VAL HA H 4.453 0.003 1 300 27 27 VAL HB H 2.268 0.001 1 301 27 27 VAL HG1 H 0.615 0.004 2 302 27 27 VAL HG2 H 0.796 0.004 2 303 27 27 VAL C C 176.256 . 1 304 27 27 VAL CA C 59.135 0.038 1 305 27 27 VAL CB C 36.027 0.007 1 306 27 27 VAL CG1 C 18.487 . 2 307 27 27 VAL CG2 C 21.902 . 2 308 27 27 VAL N N 109.967 0.048 1 309 28 28 ASP H H 8.943 0.002 1 310 28 28 ASP HA H 4.379 0.001 1 311 28 28 ASP HB2 H 2.713 0.001 2 312 28 28 ASP HB3 H 3.014 0.005 2 313 28 28 ASP C C 177.013 . 1 314 28 28 ASP CA C 57.823 0.013 1 315 28 28 ASP CB C 39.024 0.017 1 316 28 28 ASP N N 123.014 0.042 1 317 29 29 GLY H H 8.683 0.007 1 318 29 29 GLY HA2 H 4.652 0.002 2 319 29 29 GLY HA3 H 3.959 0.004 2 320 29 29 GLY C C 175.871 . 1 321 29 29 GLY CA C 44.880 0.018 1 322 29 29 GLY N N 113.248 0.028 1 323 30 30 SER H H 9.355 0.003 1 324 30 30 SER HA H 6.221 0.003 1 325 30 30 SER HB2 H 3.990 0.003 2 326 30 30 SER HB3 H 4.101 0.001 2 327 30 30 SER HG H 6.723 0.003 1 328 30 30 SER C C 172.849 . 1 329 30 30 SER CA C 60.687 0.042 1 330 30 30 SER CB C 64.398 0.013 1 331 30 30 SER N N 122.389 0.038 1 332 31 31 PHE H H 8.084 0.004 1 333 31 31 PHE HA H 5.789 0.001 1 334 31 31 PHE HB2 H 2.948 0.005 1 335 31 31 PHE HB3 H 2.948 0.005 1 336 31 31 PHE HD1 H 7.025 . 1 337 31 31 PHE HD2 H 7.025 . 1 338 31 31 PHE HE1 H 6.499 0.016 1 339 31 31 PHE HE2 H 6.499 0.016 1 340 31 31 PHE C C 170.515 . 1 341 31 31 PHE CA C 55.775 0.019 1 342 31 31 PHE CB C 44.125 0.01 1 343 31 31 PHE CD1 C 129.895 . 1 344 31 31 PHE CD2 C 129.895 . 1 345 31 31 PHE CE1 C 130.476 . 1 346 31 31 PHE CE2 C 130.476 . 1 347 31 31 PHE N N 116.676 0.019 1 348 32 32 LEU H H 9.204 0.005 1 349 32 32 LEU HA H 5.084 0.002 1 350 32 32 LEU HB2 H 2.113 0.001 2 351 32 32 LEU HB3 H 2.042 0.006 2 352 32 32 LEU HG H 1.709 0.004 1 353 32 32 LEU HD1 H 0.710 0.001 2 354 32 32 LEU HD2 H 0.251 0.003 2 355 32 32 LEU C C 174.621 . 1 356 32 32 LEU CA C 54.215 0.01 1 357 32 32 LEU CB C 44.909 0.023 1 358 32 32 LEU CG C 25.510 . 1 359 32 32 LEU CD1 C 24.916 . 2 360 32 32 LEU CD2 C 27.084 . 2 361 32 32 LEU N N 115.048 0.029 1 362 33 33 ALA H H 9.625 0.005 1 363 33 33 ALA HA H 6.155 0.005 1 364 33 33 ALA HB H 1.804 0.003 1 365 33 33 ALA C C 174.410 . 1 366 33 33 ALA CA C 50.054 0.031 1 367 33 33 ALA CB C 23.398 0.006 1 368 33 33 ALA N N 121.932 0.035 1 369 34 34 ARG H H 9.219 0.003 1 370 34 34 ARG HA H 5.103 0.0 1 371 34 34 ARG HB2 H 1.981 0.002 2 372 34 34 ARG HB3 H 1.686 0.0 2 373 34 34 ARG HG2 H 1.509 0.012 2 374 34 34 ARG HG3 H 1.604 0.003 2 375 34 34 ARG HD2 H 3.025 0.003 2 376 34 34 ARG HD3 H 2.568 0.003 2 377 34 34 ARG HE H 6.897 0.004 1 378 34 34 ARG CA C 54.067 0.014 1 379 34 34 ARG CB C 30.083 0.014 1 380 34 34 ARG CG C 26.126 0.0 1 381 34 34 ARG CD C 44.123 0.0 1 382 34 34 ARG N N 117.343 0.039 1 383 34 34 ARG NE N 106.091 0.019 1 384 35 35 PRO HA H 4.862 0.004 1 385 35 35 PRO HB2 H 1.919 0.004 2 386 35 35 PRO HB3 H 2.657 0.0 2 387 35 35 PRO HG2 H 2.264 . 2 388 35 35 PRO HG3 H 2.410 . 2 389 35 35 PRO HD2 H 3.864 . 2 390 35 35 PRO HD3 H 4.101 . 2 391 35 35 PRO C C 176.700 . 1 392 35 35 PRO CA C 63.264 0.019 1 393 35 35 PRO CB C 32.513 0.013 1 394 35 35 PRO CG C 28.670 0.001 1 395 35 35 PRO CD C 51.503 0.0 1 396 36 36 SER H H 7.842 0.008 1 397 36 36 SER HA H 4.678 0.004 1 398 36 36 SER HB2 H 3.612 0.006 2 399 36 36 SER HB3 H 3.623 0.003 2 400 36 36 SER C C 176.779 . 1 401 36 36 SER CA C 57.591 0.039 1 402 36 36 SER CB C 64.029 0.031 1 403 36 36 SER N N 117.116 0.014 1 404 37 37 LYS H H 10.133 0.002 1 405 37 37 LYS HA H 4.345 . 1 406 37 37 LYS HB2 H 2.028 . 1 407 37 37 LYS HB3 H 2.028 . 1 408 37 37 LYS HG2 H 1.499 . 1 409 37 37 LYS HG3 H 1.499 . 1 410 37 37 LYS HD2 H 1.732 . 1 411 37 37 LYS HD3 H 1.732 . 1 412 37 37 LYS HE2 H 2.982 . 1 413 37 37 LYS HE3 H 2.982 . 1 414 37 37 LYS C C 178.197 . 1 415 37 37 LYS CA C 57.147 0.086 1 416 37 37 LYS CB C 32.986 0.002 1 417 37 37 LYS CG C 24.678 . 1 418 37 37 LYS CD C 28.605 . 1 419 37 37 LYS CE C 42.185 . 1 420 37 37 LYS N N 131.305 0.006 1 421 38 38 SER H H 9.053 0.002 1 422 38 38 SER HA H 4.102 . 1 423 38 38 SER HB2 H 3.777 . 2 424 38 38 SER HB3 H 3.905 . 2 425 38 38 SER C C 175.260 . 1 426 38 38 SER CA C 60.987 0.019 1 427 38 38 SER CB C 62.882 0.019 1 428 38 38 SER N N 115.996 0.011 1 429 39 39 ASN H H 8.102 0.002 1 430 39 39 ASN HA H 5.119 . 1 431 39 39 ASN HB2 H 2.589 0.006 2 432 39 39 ASN HB3 H 2.885 0.005 2 433 39 39 ASN HD21 H 6.726 0.004 1 434 39 39 ASN HD22 H 7.536 0.006 1 435 39 39 ASN CA C 50.610 0.006 1 436 39 39 ASN CB C 39.359 0.014 1 437 39 39 ASN CG C 178.149 0.013 1 438 39 39 ASN N N 121.821 0.011 1 439 39 39 ASN ND2 N 112.778 0.236 1 440 40 40 PRO HA H 4.299 0.003 1 441 40 40 PRO HB2 H 1.902 . 2 442 40 40 PRO HB3 H 2.319 . 2 443 40 40 PRO HG2 H 1.963 . 2 444 40 40 PRO HG3 H 2.119 . 2 445 40 40 PRO HD2 H 3.522 . 2 446 40 40 PRO HD3 H 3.594 . 2 447 40 40 PRO C C 177.523 . 1 448 40 40 PRO CA C 64.454 0.05 1 449 40 40 PRO CB C 31.549 0.005 1 450 40 40 PRO CG C 27.619 0.001 1 451 40 40 PRO CD C 50.217 0.003 1 452 41 41 GLY H H 8.937 0.002 1 453 41 41 GLY HA2 H 3.566 . 2 454 41 41 GLY HA3 H 4.476 . 2 455 41 41 GLY C C 174.220 . 1 456 41 41 GLY CA C 45.390 0.002 1 457 41 41 GLY N N 115.612 0.029 1 458 42 42 ASP H H 8.120 0.004 1 459 42 42 ASP HA H 5.118 0.003 1 460 42 42 ASP HB2 H 3.252 0.007 2 461 42 42 ASP HB3 H 3.340 0.004 2 462 42 42 ASP C C 176.610 . 1 463 42 42 ASP CA C 53.618 0.031 1 464 42 42 ASP CB C 42.002 0.009 1 465 42 42 ASP N N 119.787 0.041 1 466 43 43 PHE H H 8.946 0.005 1 467 43 43 PHE HA H 5.430 0.001 1 468 43 43 PHE HB2 H 2.842 0.006 2 469 43 43 PHE HB3 H 3.349 0.003 2 470 43 43 PHE HD1 H 7.331 0.006 1 471 43 43 PHE HD2 H 7.331 0.006 1 472 43 43 PHE HE1 H 7.554 . 1 473 43 43 PHE HE2 H 7.554 . 1 474 43 43 PHE C C 173.514 . 1 475 43 43 PHE CA C 57.038 0.029 1 476 43 43 PHE CB C 44.321 0.013 1 477 43 43 PHE CD1 C 131.399 . 1 478 43 43 PHE CD2 C 131.399 . 1 479 43 43 PHE CE1 C 131.907 . 1 480 43 43 PHE CE2 C 131.907 . 1 481 43 43 PHE N N 117.545 0.075 1 482 44 44 THR H H 9.642 0.003 1 483 44 44 THR HA H 5.262 0.004 1 484 44 44 THR HB H 3.732 0.005 1 485 44 44 THR HG2 H 1.518 0.004 1 486 44 44 THR C C 173.506 . 1 487 44 44 THR CA C 62.247 0.031 1 488 44 44 THR CB C 73.201 0.024 1 489 44 44 THR CG2 C 25.590 0.012 1 490 44 44 THR N N 117.703 0.039 1 491 45 45 LEU H H 9.583 0.004 1 492 45 45 LEU HA H 5.351 0.005 1 493 45 45 LEU HB2 H 1.704 0.008 2 494 45 45 LEU HB3 H 1.463 0.007 2 495 45 45 LEU HG H 1.664 . 1 496 45 45 LEU HD1 H 0.737 . 2 497 45 45 LEU HD2 H 0.641 0.0 2 498 45 45 LEU C C 175.794 . 1 499 45 45 LEU CA C 53.462 0.014 1 500 45 45 LEU CB C 45.113 0.016 1 501 45 45 LEU CG C 27.013 . 1 502 45 45 LEU CD1 C 24.265 . 2 503 45 45 LEU CD2 C 24.764 . 2 504 45 45 LEU N N 126.379 0.077 1 505 46 46 SER H H 9.248 0.006 1 506 46 46 SER HA H 5.207 0.006 1 507 46 46 SER HB2 H 3.354 0.004 2 508 46 46 SER HB3 H 3.392 0.0 2 509 46 46 SER C C 172.387 . 1 510 46 46 SER CA C 58.968 0.053 1 511 46 46 SER CB C 64.991 0.01 1 512 46 46 SER N N 122.106 0.083 1 513 47 47 VAL H H 8.951 0.005 1 514 47 47 VAL HA H 4.814 0.002 1 515 47 47 VAL HB H 1.734 0.0 1 516 47 47 VAL HG1 H 0.802 0.001 2 517 47 47 VAL HG2 H 0.724 0.003 2 518 47 47 VAL C C 173.736 . 1 519 47 47 VAL CA C 60.095 0.02 1 520 47 47 VAL CB C 35.701 0.01 1 521 47 47 VAL CG1 C 20.790 . 2 522 47 47 VAL CG2 C 20.932 . 2 523 47 47 VAL N N 123.637 0.038 1 524 48 48 ARG H H 9.221 0.002 1 525 48 48 ARG HA H 5.238 0.001 1 526 48 48 ARG HB2 H 2.277 0.001 2 527 48 48 ARG HB3 H 1.355 0.005 2 528 48 48 ARG HG2 H 1.522 0.004 2 529 48 48 ARG HG3 H 1.810 0.003 2 530 48 48 ARG HD2 H 2.632 0.001 2 531 48 48 ARG HD3 H 2.702 0.002 2 532 48 48 ARG HE H 7.292 0.005 1 533 48 48 ARG C C 175.550 . 1 534 48 48 ARG CA C 54.761 0.019 1 535 48 48 ARG CB C 31.854 0.007 1 536 48 48 ARG CG C 26.962 0.004 1 537 48 48 ARG CD C 43.875 0.001 1 538 48 48 ARG N N 127.495 0.022 1 539 48 48 ARG NE N 107.384 0.018 1 540 49 49 ARG H H 9.462 0.003 1 541 49 49 ARG HA H 4.643 0.001 1 542 49 49 ARG HB2 H 1.793 0.007 2 543 49 49 ARG HB3 H 1.968 0.011 2 544 49 49 ARG HG2 H 1.496 0.006 2 545 49 49 ARG HG3 H 1.703 0.005 2 546 49 49 ARG HD2 H 3.030 0.003 2 547 49 49 ARG HD3 H 3.187 0.001 2 548 49 49 ARG HE H 7.622 0.002 1 549 49 49 ARG HH11 H 6.782 0.006 1 550 49 49 ARG C C 174.929 . 1 551 49 49 ARG CA C 55.391 0.029 1 552 49 49 ARG CB C 32.045 0.023 1 553 49 49 ARG CG C 26.135 0.0 1 554 49 49 ARG CD C 43.727 0.0 1 555 49 49 ARG N N 130.390 0.07 1 556 49 49 ARG NE N 107.946 0.023 1 557 49 49 ARG NH1 N 119.079 0.001 1 558 50 50 ASN H H 9.316 0.004 1 559 50 50 ASN HA H 4.415 0.003 1 560 50 50 ASN HB2 H 3.061 0.006 2 561 50 50 ASN HB3 H 2.721 0.002 2 562 50 50 ASN HD21 H 7.683 0.001 1 563 50 50 ASN HD22 H 6.916 0.002 1 564 50 50 ASN C C 175.406 . 1 565 50 50 ASN CA C 54.384 0.021 1 566 50 50 ASN CB C 37.550 0.011 1 567 50 50 ASN CG C 177.889 0.01 1 568 50 50 ASN N N 124.677 0.089 1 569 50 50 ASN ND2 N 112.949 0.165 1 570 51 51 GLY H H 9.552 0.004 1 571 51 51 GLY HA2 H 3.516 0.006 2 572 51 51 GLY HA3 H 4.056 0.004 2 573 51 51 GLY C C 172.243 . 1 574 51 51 GLY CA C 46.026 0.013 1 575 51 51 GLY N N 106.194 0.035 1 576 52 52 ALA H H 8.007 0.002 1 577 52 52 ALA HA H 4.723 0.002 1 578 52 52 ALA HB H 1.432 0.001 1 579 52 52 ALA C C 174.892 . 1 580 52 52 ALA CA C 50.491 0.016 1 581 52 52 ALA CB C 22.143 0.015 1 582 52 52 ALA N N 123.029 0.032 1 583 53 53 VAL H H 8.667 0.004 1 584 53 53 VAL HA H 4.903 0.005 1 585 53 53 VAL HB H 1.747 0.003 1 586 53 53 VAL HG1 H 0.264 0.005 2 587 53 53 VAL HG2 H 0.799 0.003 2 588 53 53 VAL C C 174.827 . 1 589 53 53 VAL CA C 61.109 0.038 1 590 53 53 VAL CB C 34.134 0.004 1 591 53 53 VAL CG1 C 21.943 . 2 592 53 53 VAL CG2 C 22.651 . 2 593 53 53 VAL N N 120.002 0.037 1 594 54 54 THR H H 8.865 0.005 1 595 54 54 THR HA H 4.649 0.004 1 596 54 54 THR HB H 3.660 0.005 1 597 54 54 THR HG2 H 0.990 0.003 1 598 54 54 THR C C 171.265 . 1 599 54 54 THR CA C 60.521 0.097 1 600 54 54 THR CB C 71.018 0.005 1 601 54 54 THR CG2 C 20.194 0.032 1 602 54 54 THR N N 124.128 0.064 1 603 55 55 HIS H H 8.296 0.005 1 604 55 55 HIS HA H 5.491 0.001 1 605 55 55 HIS HB2 H 2.244 0.008 2 606 55 55 HIS HB3 H 2.330 0.002 2 607 55 55 HIS HD2 H 7.199 0.006 1 608 55 55 HIS HE1 H 7.506 0.002 1 609 55 55 HIS C C 174.520 . 1 610 55 55 HIS CA C 54.462 0.017 1 611 55 55 HIS CB C 32.794 0.019 1 612 55 55 HIS CD2 C 121.939 . 1 613 55 55 HIS CE1 C 137.627 . 1 614 55 55 HIS N N 125.769 0.021 1 615 56 56 ILE H H 9.775 0.005 1 616 56 56 ILE HA H 4.899 0.001 1 617 56 56 ILE HB H 1.937 0.003 1 618 56 56 ILE HG12 H 1.373 0.004 2 619 56 56 ILE HG13 H 1.094 0.004 2 620 56 56 ILE HG2 H 1.027 0.004 1 621 56 56 ILE HD1 H 0.698 0.005 1 622 56 56 ILE C C 175.270 . 1 623 56 56 ILE CA C 59.077 0.036 1 624 56 56 ILE CB C 41.400 0.011 1 625 56 56 ILE CG1 C 26.808 0.003 1 626 56 56 ILE CG2 C 18.740 0.011 1 627 56 56 ILE CD1 C 13.096 0.08 1 628 56 56 ILE N N 123.997 0.06 1 629 57 57 LYS H H 8.887 0.003 1 630 57 57 LYS HA H 4.632 0.007 1 631 57 57 LYS HB2 H 1.846 0.002 2 632 57 57 LYS HB3 H 2.116 0.006 2 633 57 57 LYS HG2 H 1.440 0.003 2 634 57 57 LYS HG3 H 1.572 0.002 2 635 57 57 LYS HD2 H 1.351 0.002 2 636 57 57 LYS HD3 H 1.449 0.005 2 637 57 57 LYS HE2 H 2.268 0.004 2 638 57 57 LYS HE3 H 2.152 0.001 2 639 57 57 LYS C C 175.781 . 1 640 57 57 LYS CA C 58.687 0.076 1 641 57 57 LYS CB C 34.155 0.005 1 642 57 57 LYS CG C 25.954 0.002 1 643 57 57 LYS CD C 29.022 0.022 1 644 57 57 LYS CE C 41.377 0.03 1 645 57 57 LYS N N 127.588 0.077 1 646 58 58 ILE H H 8.776 0.002 1 647 58 58 ILE HA H 4.726 0.006 1 648 58 58 ILE HB H 2.021 0.004 1 649 58 58 ILE HG12 H 1.807 . 2 650 58 58 ILE HG13 H 0.974 . 2 651 58 58 ILE HG2 H 1.212 0.002 1 652 58 58 ILE HD1 H 0.847 0.007 1 653 58 58 ILE C C 175.676 . 1 654 58 58 ILE CA C 60.323 0.03 1 655 58 58 ILE CB C 39.745 0.019 1 656 58 58 ILE CG1 C 26.530 0.004 1 657 58 58 ILE CG2 C 17.937 . 1 658 58 58 ILE CD1 C 14.633 . 1 659 58 58 ILE N N 120.992 0.073 1 660 59 59 GLN H H 8.782 0.008 1 661 59 59 GLN HA H 3.965 0.002 1 662 59 59 GLN HB2 H 2.165 0.004 2 663 59 59 GLN HB3 H -0.247 0.007 2 664 59 59 GLN HG2 H 1.701 0.002 2 665 59 59 GLN HG3 H 1.837 0.005 2 666 59 59 GLN HE21 H 6.462 0.004 1 667 59 59 GLN HE22 H 8.983 0.002 1 668 59 59 GLN C C 174.399 . 1 669 59 59 GLN CA C 55.684 0.031 1 670 59 59 GLN CB C 28.128 0.017 1 671 59 59 GLN CG C 35.460 0.054 1 672 59 59 GLN CD C 179.948 0.018 1 673 59 59 GLN N N 129.844 0.026 1 674 59 59 GLN NE2 N 114.586 0.19 1 675 60 60 ASN H H 8.369 0.006 1 676 60 60 ASN HA H 4.885 0.001 1 677 60 60 ASN HB2 H 2.636 0.001 2 678 60 60 ASN HB3 H 3.252 0.01 2 679 60 60 ASN HD21 H 7.511 0.005 1 680 60 60 ASN HD22 H 6.652 0.003 1 681 60 60 ASN C C 176.413 . 1 682 60 60 ASN CA C 50.505 0.017 1 683 60 60 ASN CB C 39.884 0.056 1 684 60 60 ASN CG C 176.546 0.013 1 685 60 60 ASN N N 122.922 0.052 1 686 60 60 ASN ND2 N 109.383 0.215 1 687 61 61 THR H H 8.050 0.007 1 688 61 61 THR HA H 4.281 0.005 1 689 61 61 THR HB H 4.208 0.002 1 690 61 61 THR HG2 H 0.566 0.004 1 691 61 61 THR C C 175.337 . 1 692 61 61 THR CA C 61.525 0.028 1 693 61 61 THR CB C 70.022 0.006 1 694 61 61 THR CG2 C 20.714 . 1 695 61 61 THR N N 113.672 0.046 1 696 62 62 GLY H H 8.022 0.006 1 697 62 62 GLY HA2 H 3.439 0.004 2 698 62 62 GLY HA3 H 4.375 0.006 2 699 62 62 GLY C C 173.763 . 1 700 62 62 GLY CA C 45.639 0.01 1 701 62 62 GLY N N 113.035 0.077 1 702 63 63 ASP H H 7.429 0.006 1 703 63 63 ASP HA H 4.720 0.006 1 704 63 63 ASP HB2 H 2.696 0.005 2 705 63 63 ASP HB3 H 2.329 0.001 2 706 63 63 ASP C C 174.988 . 1 707 63 63 ASP CA C 54.643 0.009 1 708 63 63 ASP CB C 42.925 0.011 1 709 63 63 ASP N N 117.221 0.077 1 710 64 64 TYR H H 7.174 0.006 1 711 64 64 TYR HA H 4.958 0.003 1 712 64 64 TYR HB2 H 2.916 0.002 2 713 64 64 TYR HB3 H 3.048 0.006 2 714 64 64 TYR HD1 H 6.682 0.003 1 715 64 64 TYR HD2 H 6.682 0.003 1 716 64 64 TYR HE1 H 6.600 0.006 1 717 64 64 TYR HE2 H 6.600 0.006 1 718 64 64 TYR C C 172.276 . 1 719 64 64 TYR CA C 56.790 0.022 1 720 64 64 TYR CB C 39.913 0.013 1 721 64 64 TYR CD1 C 133.733 . 1 722 64 64 TYR CD2 C 133.733 . 1 723 64 64 TYR CE1 C 118.319 . 1 724 64 64 TYR CE2 C 118.319 . 1 725 64 64 TYR N N 114.108 0.051 1 726 65 65 TYR H H 9.693 0.002 1 727 65 65 TYR HA H 5.906 0.005 1 728 65 65 TYR HB2 H 2.657 0.001 2 729 65 65 TYR HB3 H 2.835 0.004 2 730 65 65 TYR HD1 H 6.926 0.004 1 731 65 65 TYR HD2 H 6.926 0.004 1 732 65 65 TYR HE1 H 6.882 . 1 733 65 65 TYR HE2 H 6.882 . 1 734 65 65 TYR C C 175.912 . 1 735 65 65 TYR CA C 56.109 0.037 1 736 65 65 TYR CB C 41.936 0.003 1 737 65 65 TYR CD1 C 132.636 . 1 738 65 65 TYR CD2 C 132.636 . 1 739 65 65 TYR CE1 C 118.344 . 1 740 65 65 TYR CE2 C 118.344 . 1 741 65 65 TYR N N 117.924 0.079 1 742 66 66 ASP H H 9.111 0.004 1 743 66 66 ASP HA H 4.889 0.011 1 744 66 66 ASP HB2 H 2.888 0.003 2 745 66 66 ASP HB3 H 2.988 0.005 2 746 66 66 ASP C C 174.798 . 1 747 66 66 ASP CA C 53.720 0.016 1 748 66 66 ASP CB C 42.510 0.033 1 749 66 66 ASP N N 121.039 0.018 1 750 67 67 LEU H H 7.401 0.003 1 751 67 67 LEU HA H 5.448 0.004 1 752 67 67 LEU HB2 H 1.932 0.007 2 753 67 67 LEU HB3 H 1.735 0.003 2 754 67 67 LEU HG H 1.894 0.0 1 755 67 67 LEU HD1 H 0.891 0.004 2 756 67 67 LEU HD2 H 0.611 0.0 2 757 67 67 LEU C C 177.914 . 1 758 67 67 LEU CA C 53.169 0.085 1 759 67 67 LEU CB C 40.543 0.029 1 760 67 67 LEU CG C 26.267 . 1 761 67 67 LEU CD1 C 25.477 . 2 762 67 67 LEU CD2 C 27.912 . 2 763 67 67 LEU N N 118.252 0.069 1 764 68 68 TYR H H 8.387 0.006 1 765 68 68 TYR HA H 3.696 0.004 1 766 68 68 TYR HB2 H 3.245 . 2 767 68 68 TYR HB3 H 3.391 . 2 768 68 68 TYR HD1 H 7.039 . 1 769 68 68 TYR HD2 H 7.039 . 1 770 68 68 TYR HE1 H 6.655 . 1 771 68 68 TYR HE2 H 6.655 . 1 772 68 68 TYR C C 175.500 . 1 773 68 68 TYR CA C 61.492 0.019 1 774 68 68 TYR CB C 34.456 0.005 1 775 68 68 TYR CD1 C 129.929 . 1 776 68 68 TYR CD2 C 129.929 . 1 777 68 68 TYR CE1 C 118.373 . 1 778 68 68 TYR CE2 C 118.373 . 1 779 68 68 TYR N N 115.667 0.065 1 780 69 69 GLY H H 6.724 0.002 1 781 69 69 GLY HA2 H 3.484 0.011 2 782 69 69 GLY HA3 H 3.698 0.003 2 783 69 69 GLY C C 173.134 . 1 784 69 69 GLY CA C 43.615 0.017 1 785 69 69 GLY N N 131.761 0.009 1 786 70 70 GLY H H 7.998 0.002 1 787 70 70 GLY HA2 H 3.534 0.0 2 788 70 70 GLY HA3 H 3.532 0.002 2 789 70 70 GLY C C 174.032 . 1 790 70 70 GLY CA C 44.630 0.022 1 791 70 70 GLY N N 106.575 0.072 1 792 71 71 GLU H H 8.074 0.007 1 793 71 71 GLU HA H 3.724 0.003 1 794 71 71 GLU HB2 H 1.196 0.005 2 795 71 71 GLU HB3 H 1.317 0.003 2 796 71 71 GLU HG2 H 1.714 0.001 2 797 71 71 GLU HG3 H 1.839 0.011 2 798 71 71 GLU C C 173.869 . 1 799 71 71 GLU CA C 56.322 0.012 1 800 71 71 GLU CB C 30.245 0.009 1 801 71 71 GLU CG C 35.486 0.003 1 802 71 71 GLU N N 121.908 0.062 1 803 72 72 LYS H H 7.634 0.006 1 804 72 72 LYS HA H 4.761 0.001 1 805 72 72 LYS HB2 H 1.103 . 1 806 72 72 LYS HB3 H 1.103 . 1 807 72 72 LYS HG2 H 0.673 0.006 2 808 72 72 LYS HG3 H 1.140 . 2 809 72 72 LYS HD2 H 0.071 0.001 2 810 72 72 LYS HD3 H 0.824 0.001 2 811 72 72 LYS HE2 H 2.296 . 2 812 72 72 LYS HE3 H 2.511 . 2 813 72 72 LYS C C 176.435 . 1 814 72 72 LYS CA C 54.856 0.02 1 815 72 72 LYS CB C 35.320 0.008 1 816 72 72 LYS CG C 25.286 0.001 1 817 72 72 LYS CD C 28.788 0.001 1 818 72 72 LYS CE C 42.007 0.002 1 819 72 72 LYS N N 118.663 0.035 1 820 73 73 PHE H H 9.146 0.003 1 821 73 73 PHE HA H 4.849 0.002 1 822 73 73 PHE HB2 H 2.681 0.003 2 823 73 73 PHE HB3 H 3.294 0.002 2 824 73 73 PHE HD1 H 7.152 0.005 1 825 73 73 PHE HD2 H 7.152 0.005 1 826 73 73 PHE HE1 H 6.809 0.004 1 827 73 73 PHE HE2 H 6.809 0.004 1 828 73 73 PHE HZ H 5.705 0.002 1 829 73 73 PHE C C 175.782 . 1 830 73 73 PHE CA C 57.104 0.031 1 831 73 73 PHE CB C 44.683 0.019 1 832 73 73 PHE CD1 C 131.940 . 1 833 73 73 PHE CD2 C 131.940 . 1 834 73 73 PHE CE1 C 131.282 . 1 835 73 73 PHE CE2 C 131.282 . 1 836 73 73 PHE CZ C 129.181 . 1 837 73 73 PHE N N 117.599 0.061 1 838 74 74 ALA H H 9.381 0.006 1 839 74 74 ALA HA H 4.575 0.003 1 840 74 74 ALA HB H 1.710 0.0 1 841 74 74 ALA C C 178.338 . 1 842 74 74 ALA CA C 54.477 0.019 1 843 74 74 ALA CB C 19.933 0.008 1 844 74 74 ALA N N 122.773 0.066 1 845 75 75 THR H H 7.175 0.005 1 846 75 75 THR HA H 4.717 0.007 1 847 75 75 THR HB H 4.473 0.001 1 848 75 75 THR HG2 H 1.278 0.001 1 849 75 75 THR C C 173.614 . 1 850 75 75 THR CA C 58.959 0.047 1 851 75 75 THR CB C 73.569 0.006 1 852 75 75 THR CG2 C 21.772 . 1 853 75 75 THR N N 129.353 0.007 1 854 76 76 LEU H H 7.839 0.006 1 855 76 76 LEU HA H 3.421 0.001 1 856 76 76 LEU HB2 H 1.327 . 2 857 76 76 LEU HB3 H 0.702 0.003 2 858 76 76 LEU HG H 1.292 . 1 859 76 76 LEU HD1 H 0.600 0.003 2 860 76 76 LEU HD2 H 0.213 0.009 2 861 76 76 LEU C C 178.199 . 1 862 76 76 LEU CA C 57.125 0.034 1 863 76 76 LEU CB C 41.174 0.005 1 864 76 76 LEU CG C 26.809 . 1 865 76 76 LEU CD1 C 24.260 . 2 866 76 76 LEU CD2 C 25.031 . 2 867 76 76 LEU N N 122.317 0.028 1 868 77 77 ALA H H 8.433 0.002 1 869 77 77 ALA HA H 4.109 0.003 1 870 77 77 ALA HB H 1.524 0.004 1 871 77 77 ALA C C 179.732 . 1 872 77 77 ALA CA C 55.527 0.036 1 873 77 77 ALA CB C 18.040 0.004 1 874 77 77 ALA N N 118.782 0.029 1 875 78 78 GLU H H 7.730 0.008 1 876 78 78 GLU HA H 3.842 0.006 1 877 78 78 GLU HB2 H 2.150 0.002 2 878 78 78 GLU HB3 H 2.253 0.003 2 879 78 78 GLU HG2 H 2.337 0.004 1 880 78 78 GLU HG3 H 2.337 0.004 1 881 78 78 GLU C C 177.766 . 1 882 78 78 GLU CA C 59.424 0.034 1 883 78 78 GLU CB C 31.014 0.017 1 884 78 78 GLU CG C 38.186 . 1 885 78 78 GLU N N 116.799 0.064 1 886 79 79 LEU H H 6.919 0.009 1 887 79 79 LEU HA H 2.096 0.007 1 888 79 79 LEU HB2 H 1.320 0.001 2 889 79 79 LEU HB3 H 1.842 0.006 2 890 79 79 LEU HG H 1.614 0.008 1 891 79 79 LEU HD1 H 1.082 0.002 2 892 79 79 LEU HD2 H 0.738 0.006 2 893 79 79 LEU C C 177.264 . 1 894 79 79 LEU CA C 58.546 0.025 1 895 79 79 LEU CB C 41.763 0.012 1 896 79 79 LEU CG C 27.426 . 1 897 79 79 LEU CD1 C 28.020 . 2 898 79 79 LEU CD2 C 24.467 . 2 899 79 79 LEU N N 122.635 0.028 1 900 80 80 VAL H H 7.818 0.007 1 901 80 80 VAL HA H 2.898 0.004 1 902 80 80 VAL HB H 1.350 0.006 1 903 80 80 VAL HG1 H -0.087 0.002 2 904 80 80 VAL HG2 H 0.225 0.002 2 905 80 80 VAL C C 177.150 . 1 906 80 80 VAL CA C 67.365 0.015 1 907 80 80 VAL CB C 31.599 0.008 1 908 80 80 VAL CG1 C 20.998 . 2 909 80 80 VAL CG2 C 22.542 . 2 910 80 80 VAL N N 118.677 0.051 1 911 81 81 GLN H H 8.023 0.004 1 912 81 81 GLN HA H 3.788 0.004 1 913 81 81 GLN HB2 H 1.958 0.002 2 914 81 81 GLN HB3 H 2.121 0.005 2 915 81 81 GLN HG2 H 2.376 0.008 2 916 81 81 GLN HG3 H 2.394 0.007 2 917 81 81 GLN HE21 H 7.770 0.005 1 918 81 81 GLN HE22 H 6.811 0.003 1 919 81 81 GLN C C 177.813 . 1 920 81 81 GLN CA C 59.119 0.026 1 921 81 81 GLN CB C 28.089 0.007 1 922 81 81 GLN CG C 33.569 0.023 1 923 81 81 GLN CD C 179.957 0.01 1 924 81 81 GLN N N 117.323 0.056 1 925 81 81 GLN NE2 N 111.778 0.205 1 926 82 82 TYR H H 7.858 0.004 1 927 82 82 TYR HA H 4.170 0.001 1 928 82 82 TYR HB2 H 2.488 . 2 929 82 82 TYR HB3 H 2.809 0.003 2 930 82 82 TYR HE1 H 6.275 0.003 1 931 82 82 TYR HE2 H 6.275 0.003 1 932 82 82 TYR C C 179.821 . 1 933 82 82 TYR CA C 62.225 0.023 1 934 82 82 TYR CB C 39.090 0.006 1 935 82 82 TYR CE1 C 117.344 . 1 936 82 82 TYR CE2 C 117.344 . 1 937 82 82 TYR N N 118.301 0.045 1 938 83 83 TYR H H 7.777 0.003 1 939 83 83 TYR HA H 4.321 0.004 1 940 83 83 TYR HB2 H 2.468 0.004 2 941 83 83 TYR HB3 H 3.032 0.004 2 942 83 83 TYR HD1 H 7.326 0.004 1 943 83 83 TYR HD2 H 7.326 0.004 1 944 83 83 TYR HE1 H 6.895 0.001 1 945 83 83 TYR HE2 H 6.895 0.001 1 946 83 83 TYR C C 177.661 . 1 947 83 83 TYR CA C 62.788 0.038 1 948 83 83 TYR CB C 38.011 0.012 1 949 83 83 TYR CD1 C 133.155 . 1 950 83 83 TYR CD2 C 133.155 . 1 951 83 83 TYR CE1 C 118.049 . 1 952 83 83 TYR CE2 C 118.049 . 1 953 83 83 TYR N N 117.683 0.066 1 954 84 84 MET H H 8.269 0.008 1 955 84 84 MET HA H 4.277 0.004 1 956 84 84 MET HB2 H 2.086 0.003 2 957 84 84 MET HB3 H 2.157 0.004 2 958 84 84 MET HG2 H 2.506 . 2 959 84 84 MET HG3 H 2.307 . 2 960 84 84 MET HE H 2.122 . 1 961 84 84 MET C C 177.550 . 1 962 84 84 MET CA C 59.275 0.042 1 963 84 84 MET CB C 34.113 0.009 1 964 84 84 MET CG C 32.013 0.001 1 965 84 84 MET CE C 16.554 . 1 966 84 84 MET N N 119.996 0.059 1 967 85 85 GLU H H 7.423 0.005 1 968 85 85 GLU HA H 4.117 0.001 1 969 85 85 GLU HB2 H 1.730 0.013 2 970 85 85 GLU HB3 H 1.752 0.008 2 971 85 85 GLU HG2 H 2.041 0.005 2 972 85 85 GLU HG3 H 2.325 0.0 2 973 85 85 GLU C C 176.041 . 1 974 85 85 GLU CA C 56.836 0.025 1 975 85 85 GLU CB C 30.611 0.012 1 976 85 85 GLU CG C 36.526 0.0 1 977 85 85 GLU N N 114.931 0.027 1 978 86 86 HIS H H 7.478 0.003 1 979 86 86 HIS HA H 4.530 0.003 1 980 86 86 HIS HB2 H 2.312 . 2 981 86 86 HIS HB3 H 2.872 0.001 2 982 86 86 HIS HD2 H 6.881 . 1 983 86 86 HIS HE1 H 8.374 . 1 984 86 86 HIS C C 173.814 . 1 985 86 86 HIS CA C 54.916 0.019 1 986 86 86 HIS CB C 26.947 0.019 1 987 86 86 HIS CD2 C 120.337 . 1 988 86 86 HIS CE1 C 136.131 . 1 989 86 86 HIS N N 118.338 0.018 1 990 87 87 HIS H H 8.148 0.013 1 991 87 87 HIS HA H 4.641 0.003 1 992 87 87 HIS HB2 H 3.043 . 2 993 87 87 HIS HB3 H 3.144 . 2 994 87 87 HIS HD2 H 7.005 . 1 995 87 87 HIS HE1 H 7.896 . 1 996 87 87 HIS C C 177.099 . 1 997 87 87 HIS CA C 57.286 0.031 1 998 87 87 HIS CB C 30.508 0.027 1 999 87 87 HIS CD2 C 118.923 . 1 1000 87 87 HIS CE1 C 138.218 . 1 1001 87 87 HIS N N 121.793 0.07 1 1002 88 88 GLY H H 9.240 0.013 1 1003 88 88 GLY HA2 H 3.649 0.003 2 1004 88 88 GLY HA3 H 4.251 0.003 2 1005 88 88 GLY C C 174.530 . 1 1006 88 88 GLY CA C 45.689 0.003 1 1007 88 88 GLY N N 112.145 0.009 1 1008 89 89 GLN H H 8.059 0.01 1 1009 89 89 GLN HA H 4.455 0.002 1 1010 89 89 GLN HB2 H 2.286 0.003 2 1011 89 89 GLN HB3 H 2.757 0.007 2 1012 89 89 GLN HG2 H 2.416 0.003 2 1013 89 89 GLN HG3 H 2.462 0.007 2 1014 89 89 GLN HE21 H 7.641 0.001 1 1015 89 89 GLN HE22 H 7.030 0.001 1 1016 89 89 GLN C C 175.117 . 1 1017 89 89 GLN CA C 56.307 0.013 1 1018 89 89 GLN CB C 29.593 0.018 1 1019 89 89 GLN CG C 34.524 0.015 1 1020 89 89 GLN CD C 179.687 0.014 1 1021 89 89 GLN N N 116.513 0.045 1 1022 89 89 GLN NE2 N 113.302 0.168 1 1023 90 90 LEU H H 8.268 0.009 1 1024 90 90 LEU HA H 4.562 0.005 1 1025 90 90 LEU HB2 H 1.922 . 2 1026 90 90 LEU HB3 H 1.329 0.002 2 1027 90 90 LEU HG H 1.358 . 1 1028 90 90 LEU HD1 H 0.363 0.004 2 1029 90 90 LEU HD2 H 0.317 0.001 2 1030 90 90 LEU C C 174.242 . 1 1031 90 90 LEU CA C 53.510 0.026 1 1032 90 90 LEU CB C 42.586 0.018 1 1033 90 90 LEU CG C 26.270 . 1 1034 90 90 LEU CD1 C 24.525 0.108 2 1035 90 90 LEU CD2 C 24.578 0.114 2 1036 90 90 LEU N N 121.336 0.064 1 1037 91 91 LYS H H 8.697 0.003 1 1038 91 91 LYS HA H 4.784 . 1 1039 91 91 LYS HB2 H 1.513 0.002 2 1040 91 91 LYS HB3 H 1.656 . 2 1041 91 91 LYS HG2 H 1.171 . 2 1042 91 91 LYS HG3 H 1.321 . 2 1043 91 91 LYS HD2 H 1.603 0.001 2 1044 91 91 LYS HD3 H 1.602 . 2 1045 91 91 LYS HE2 H 2.973 . 1 1046 91 91 LYS HE3 H 2.973 . 1 1047 91 91 LYS C C 174.764 . 1 1048 91 91 LYS CA C 54.653 0.006 1 1049 91 91 LYS CB C 35.799 0.034 1 1050 91 91 LYS CG C 24.312 0.0 1 1051 91 91 LYS CD C 29.501 0.033 1 1052 91 91 LYS CE C 42.201 . 1 1053 91 91 LYS N N 124.838 0.011 1 1054 92 92 GLU H H 8.525 0.008 1 1055 92 92 GLU HA H 4.524 0.006 1 1056 92 92 GLU HB2 H 2.030 0.005 2 1057 92 92 GLU HB3 H 2.237 0.005 2 1058 92 92 GLU HG2 H 2.115 . 2 1059 92 92 GLU HG3 H 2.270 0.004 2 1060 92 92 GLU C C 178.352 . 1 1061 92 92 GLU CA C 56.287 0.042 1 1062 92 92 GLU CB C 31.600 0.01 1 1063 92 92 GLU CG C 38.124 0.008 1 1064 92 92 GLU N N 122.338 0.02 1 1065 93 93 LYS H H 8.668 0.007 1 1066 93 93 LYS HA H 3.859 0.004 1 1067 93 93 LYS HB2 H 1.771 0.007 2 1068 93 93 LYS HB3 H 1.613 . 2 1069 93 93 LYS HG2 H 1.316 . 2 1070 93 93 LYS HG3 H 1.349 . 2 1071 93 93 LYS HD2 H 1.645 0.003 2 1072 93 93 LYS HD3 H 1.644 0.002 2 1073 93 93 LYS HE2 H 2.982 0.004 1 1074 93 93 LYS HE3 H 2.982 0.004 1 1075 93 93 LYS C C 177.068 . 1 1076 93 93 LYS CA C 59.294 0.068 1 1077 93 93 LYS CB C 32.123 0.073 1 1078 93 93 LYS CG C 25.286 0.0 1 1079 93 93 LYS CD C 29.278 0.018 1 1080 93 93 LYS CE C 42.172 0.048 1 1081 93 93 LYS N N 124.166 0.015 1 1082 94 94 ASN H H 8.493 0.007 1 1083 94 94 ASN HA H 4.494 0.003 1 1084 94 94 ASN HB2 H 2.863 0.004 2 1085 94 94 ASN HB3 H 3.076 0.009 2 1086 94 94 ASN HD21 H 6.826 0.002 1 1087 94 94 ASN HD22 H 7.394 0.002 1 1088 94 94 ASN C C 175.794 . 1 1089 94 94 ASN CA C 53.682 0.095 1 1090 94 94 ASN CB C 37.487 0.055 1 1091 94 94 ASN CG C 176.797 0.01 1 1092 94 94 ASN N N 117.036 0.02 1 1093 94 94 ASN ND2 N 110.859 0.182 1 1094 95 95 GLY H H 8.016 0.007 1 1095 95 95 GLY HA2 H 3.829 0.006 2 1096 95 95 GLY HA3 H 4.099 0.0 2 1097 95 95 GLY C C 173.696 . 1 1098 95 95 GLY CA C 45.090 0.017 1 1099 95 95 GLY N N 108.467 0.05 1 1100 96 96 ASP H H 8.335 0.004 1 1101 96 96 ASP HA H 4.634 0.007 1 1102 96 96 ASP HB2 H 2.546 0.005 2 1103 96 96 ASP HB3 H 2.653 0.001 2 1104 96 96 ASP C C 175.673 . 1 1105 96 96 ASP CA C 54.355 0.003 1 1106 96 96 ASP CB C 41.637 0.015 1 1107 96 96 ASP N N 122.677 0.023 1 1108 97 97 VAL H H 8.366 0.003 1 1109 97 97 VAL HA H 4.297 0.002 1 1110 97 97 VAL HB H 1.993 0.001 1 1111 97 97 VAL HG1 H 0.887 0.002 2 1112 97 97 VAL HG2 H 1.012 0.002 2 1113 97 97 VAL C C 176.249 . 1 1114 97 97 VAL CA C 62.519 0.032 1 1115 97 97 VAL CB C 33.261 0.001 1 1116 97 97 VAL CG1 C 21.752 . 2 1117 97 97 VAL CG2 C 21.713 . 2 1118 97 97 VAL N N 120.241 0.071 1 1119 98 98 ILE H H 8.383 0.006 1 1120 98 98 ILE HA H 4.056 0.005 1 1121 98 98 ILE HB H 1.482 0.002 1 1122 98 98 ILE HG12 H 1.399 0.003 2 1123 98 98 ILE HG13 H 0.706 . 2 1124 98 98 ILE HG2 H 0.550 . 1 1125 98 98 ILE HD1 H 0.574 0.001 1 1126 98 98 ILE C C 173.841 . 1 1127 98 98 ILE CA C 60.306 0.027 1 1128 98 98 ILE CB C 38.884 0.003 1 1129 98 98 ILE CG1 C 27.254 0.002 1 1130 98 98 ILE CG2 C 17.954 . 1 1131 98 98 ILE CD1 C 13.569 0.019 1 1132 98 98 ILE N N 127.279 0.051 1 1133 99 99 GLU H H 8.141 0.001 1 1134 99 99 GLU HA H 4.559 0.001 1 1135 99 99 GLU HB2 H 1.715 0.003 2 1136 99 99 GLU HB3 H 1.761 0.008 2 1137 99 99 GLU HG2 H 1.978 0.001 2 1138 99 99 GLU HG3 H 2.135 0.002 2 1139 99 99 GLU C C 175.199 . 1 1140 99 99 GLU CA C 54.749 0.02 1 1141 99 99 GLU CB C 32.234 0.009 1 1142 99 99 GLU CG C 36.463 0.001 1 1143 99 99 GLU N N 124.260 0.036 1 1144 100 100 LEU H H 8.788 0.002 1 1145 100 100 LEU HA H 4.026 0.003 1 1146 100 100 LEU HB2 H 1.198 0.001 2 1147 100 100 LEU HB3 H 0.024 . 2 1148 100 100 LEU HG H 0.987 0.001 1 1149 100 100 LEU HD1 H 0.048 0.001 2 1150 100 100 LEU HD2 H 0.198 0.003 2 1151 100 100 LEU C C 174.608 . 1 1152 100 100 LEU CA C 53.227 0.034 1 1153 100 100 LEU CB C 39.509 0.011 1 1154 100 100 LEU CG C 26.418 . 1 1155 100 100 LEU CD1 C 23.625 . 2 1156 100 100 LEU CD2 C 25.646 . 2 1157 100 100 LEU N N 125.503 0.009 1 1158 101 101 LYS H H 8.042 0.009 1 1159 101 101 LYS HA H 4.288 0.004 1 1160 101 101 LYS HB2 H 0.972 0.004 2 1161 101 101 LYS HB3 H 0.722 0.003 2 1162 101 101 LYS HG2 H 1.017 . 2 1163 101 101 LYS HG3 H 0.790 . 2 1164 101 101 LYS HD2 H 1.444 . 2 1165 101 101 LYS HD3 H 1.521 . 2 1166 101 101 LYS HE2 H 2.747 . 2 1167 101 101 LYS HE3 H 2.788 . 2 1168 101 101 LYS C C 176.444 . 1 1169 101 101 LYS CA C 58.540 0.02 1 1170 101 101 LYS CB C 34.633 0.003 1 1171 101 101 LYS CG C 25.376 0.0 1 1172 101 101 LYS CD C 29.325 0.031 1 1173 101 101 LYS CE C 41.815 0.001 1 1174 101 101 LYS N N 120.455 0.06 1 1175 102 102 TYR H H 7.843 0.003 1 1176 102 102 TYR HA H 5.440 0.001 1 1177 102 102 TYR HB2 H 2.782 0.0 2 1178 102 102 TYR HB3 H 3.120 0.005 2 1179 102 102 TYR HD1 H 7.020 0.002 1 1180 102 102 TYR HD2 H 7.020 0.002 1 1181 102 102 TYR HE1 H 6.909 0.001 1 1182 102 102 TYR HE2 H 6.909 0.001 1 1183 102 102 TYR CA C 52.677 0.002 1 1184 102 102 TYR CB C 40.591 0.004 1 1185 102 102 TYR CD1 C 134.193 . 1 1186 102 102 TYR CD2 C 134.193 . 1 1187 102 102 TYR CE1 C 118.220 . 1 1188 102 102 TYR CE2 C 118.220 . 1 1189 102 102 TYR N N 116.535 0.046 1 1190 103 103 PRO HA H 3.120 0.005 1 1191 103 103 PRO HB2 H 1.847 . 2 1192 103 103 PRO HB3 H 2.010 0.003 2 1193 103 103 PRO HG2 H 2.074 . 2 1194 103 103 PRO HG3 H 2.286 . 2 1195 103 103 PRO HD2 H 3.746 . 2 1196 103 103 PRO HD3 H 4.089 0.001 2 1197 103 103 PRO C C 176.332 . 1 1198 103 103 PRO CA C 62.693 0.052 1 1199 103 103 PRO CB C 32.059 0.018 1 1200 103 103 PRO CG C 27.355 0.0 1 1201 103 103 PRO CD C 50.650 0.001 1 1202 104 104 LEU H H 8.745 0.002 1 1203 104 104 LEU HA H 4.602 0.004 1 1204 104 104 LEU HB2 H 1.847 0.004 2 1205 104 104 LEU HB3 H 1.232 0.002 2 1206 104 104 LEU HG H 1.568 0.001 1 1207 104 104 LEU HD1 H 0.820 0.003 2 1208 104 104 LEU HD2 H 0.747 0.002 2 1209 104 104 LEU C C 175.615 . 1 1210 104 104 LEU CA C 54.394 0.027 1 1211 104 104 LEU CB C 41.742 0.017 1 1212 104 104 LEU CG C 28.272 . 1 1213 104 104 LEU CD1 C 25.393 . 2 1214 104 104 LEU CD2 C 26.454 . 2 1215 104 104 LEU N N 128.690 0.045 1 1216 105 105 ASN H H 8.549 0.002 1 1217 105 105 ASN HA H 4.685 0.003 1 1218 105 105 ASN HB2 H 2.629 0.009 2 1219 105 105 ASN HB3 H 2.684 0.007 2 1220 105 105 ASN HD21 H 6.695 0.002 1 1221 105 105 ASN HD22 H 7.443 0.003 1 1222 105 105 ASN C C 175.614 . 1 1223 105 105 ASN CA C 53.415 0.028 1 1224 105 105 ASN CB C 39.149 0.033 1 1225 105 105 ASN CG C 175.021 0.01 1 1226 105 105 ASN N N 125.831 0.018 1 1227 105 105 ASN ND2 N 110.609 0.172 1 1228 106 106 CYS H H 8.634 0.002 1 1229 106 106 CYS HA H 3.876 0.002 1 1230 106 106 CYS HB2 H 2.043 0.003 2 1231 106 106 CYS HB3 H 2.289 0.002 2 1232 106 106 CYS C C 173.379 . 1 1233 106 106 CYS CA C 59.050 0.03 1 1234 106 106 CYS CB C 27.125 0.014 1 1235 106 106 CYS N N 121.897 0.03 1 1236 107 107 ALA H H 8.066 0.005 1 1237 107 107 ALA HA H 4.073 0.0 1 1238 107 107 ALA HB H 1.316 0.001 1 1239 107 107 ALA CA C 53.995 0.009 1 1240 107 107 ALA CB C 20.221 0.008 1 1241 107 107 ALA N N 105.842 0.004 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '3D HNCO' '3D HNCACB' 'nsh2-pep6-HNCOCAB (H[N[co[{CA|ca[C]}]]])' '2D 1H-15N HSQC/HMQC' '2D 1H-13C HSQC/HMQC' 'ITIM-NOESY (H{[n(0)]+[c(0)]}_H{[n(0)]+[c(0)]}.through-space)' 'ITIM-TOCSY (H{[n(0)]+[c(0)]}_H{[n(0)]+[c(0)]}.relayed)' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $peptide_excess $protein_excess stop_ _Sample_conditions_label $Standard _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ITIM _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 PHE H H 8.202 0.006 1 2 1 1 PHE HA H 4.659 0.004 1 3 1 1 PHE HB2 H 3.160 0.003 2 4 1 1 PHE HB3 H 3.029 0.002 2 5 1 1 PHE HD1 H 7.271 0.002 1 6 1 1 PHE HD2 H 7.271 0.002 1 7 1 1 PHE HE1 H 7.348 0.001 1 8 1 1 PHE HE2 H 7.348 0.001 1 9 2 2 SER H H 8.220 0.001 1 10 2 2 SER HA H 4.528 0.001 1 11 2 2 SER HB2 H 3.815 0.004 1 12 3 3 VAL H H 7.962 0.002 1 13 3 3 VAL HA H 4.189 0.002 1 14 3 3 VAL HB H 1.828 0.002 1 15 3 3 VAL HG1 H 0.093 0.002 2 16 3 3 VAL HG2 H 0.420 0.002 2 17 4 4 ASP H H 8.513 0.001 1 18 4 4 ASP HB2 H 2.722 0.003 2 19 4 4 ASP HB3 H 2.594 0.003 2 20 5 5 PTR H H 8.577 0.003 1 21 5 5 PTR HA H 5.035 0.004 1 22 5 5 PTR HB2 H 3.101 0.001 2 23 5 5 PTR HB3 H 2.888 0.005 2 24 5 5 PTR HD1 H 7.148 0.015 1 25 5 5 PTR HE1 H 7.101 0.009 1 26 6 6 GLY H H 9.110 0.003 1 27 6 6 GLY HA2 H 3.367 0.002 1 28 7 7 GLU H H 8.808 0.001 1 29 7 7 GLU HA H 4.336 0.003 1 30 7 7 GLU HB2 H 1.964 0.004 2 31 7 7 GLU HB3 H 2.010 0.018 2 32 7 7 GLU HG2 H 2.231 0.003 2 33 7 7 GLU HG3 H 2.357 0.002 2 34 8 8 LEU H H 8.621 0.003 1 35 8 8 LEU HB2 H 1.560 0.004 2 36 8 8 LEU HB3 H 1.637 0.006 2 37 8 8 LEU HD1 H 0.528 0.004 2 38 8 8 LEU HD2 H 1.002 0.004 2 39 9 9 ASP H H 8.323 0.007 1 40 9 9 ASP HA H 4.652 0.004 1 41 9 9 ASP HB2 H 2.483 0.006 2 42 9 9 ASP HB3 H 2.154 0.003 2 43 10 10 PHE H H 8.552 0.002 1 44 10 10 PHE HA H 3.444 0.005 1 45 10 10 PHE HB2 H 2.876 0.001 1 46 10 10 PHE HD1 H 7.391 0.005 1 47 10 10 PHE HD2 H 7.391 0.005 1 48 10 10 PHE HE1 H 7.227 0.002 1 49 10 10 PHE HE2 H 7.227 0.002 1 50 11 11 GLN H H 8.520 0.001 1 51 11 11 GLN HA H 4.372 0.005 1 52 11 11 GLN HB2 H 2.219 0.003 1 53 11 11 GLN HG2 H 2.446 0.002 1 54 11 11 GLN HE21 H 6.920 0.001 1 55 11 11 GLN HE22 H 7.778 0.001 1 stop_ save_