data_15209 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the hDLG/SAP97 PDZ2 in complex with HPV-18 papillomavirus E6 peptide ; _BMRB_accession_number 15209 _BMRB_flat_file_name bmr15209.str _Entry_type new _Submission_date 2007-04-10 _Accession_date 2007-04-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Y. . . 2 Baleja J. D. . 3 Henry G. D. . 4 Hegde R. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 534 "13C chemical shifts" 332 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-10-24 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_title 'Solution Structure of the hDLG/SAP97 PDZ2 domain and its mechanism for interaction with HPV-18 papillomavirus E6 protein' _Citation_status published _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Y. . . 2 Henry G. D. . 3 Hegde R. S. . 4 Baleja J. D. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 46 _Journal_issue 38 _Journal_CSD 0353 _Page_first 10864 _Page_last 10874 _Year 2007 save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hDlg PDZ2/E6 complex' loop_ _Mol_system_component_name _Mol_label 'hDlg PDZ2 domain' $Disks_large_homolog_1 E6CT $C-terminal_HPV-18_E6_peptide stop_ _System_physical_state native _System_oligomer_state ? _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_Disks_large_homolog_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Disks_large_homolog_1 _Mol_thiol_state 'all free' ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MEIKLIKGPKGLGFSIAGGV GNQHIPGDNSIYVTKIIEGG AAHKDGKLQIGDKLLAVNNV CLEEVTHEEAVTALKNTSDF VYLKVAKPTGSHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 ILE 4 LYS 5 LEU 6 ILE 7 LYS 8 GLY 9 PRO 10 LYS 11 GLY 12 LEU 13 GLY 14 PHE 15 SER 16 ILE 17 ALA 18 GLY 19 GLY 20 VAL 21 GLY 22 ASN 23 GLN 24 HIS 25 ILE 26 PRO 27 GLY 28 ASP 29 ASN 30 SER 31 ILE 32 TYR 33 VAL 34 THR 35 LYS 36 ILE 37 ILE 38 GLU 39 GLY 40 GLY 41 ALA 42 ALA 43 HIS 44 LYS 45 ASP 46 GLY 47 LYS 48 LEU 49 GLN 50 ILE 51 GLY 52 ASP 53 LYS 54 LEU 55 LEU 56 ALA 57 VAL 58 ASN 59 ASN 60 VAL 61 CYS 62 LEU 63 GLU 64 GLU 65 VAL 66 THR 67 HIS 68 GLU 69 GLU 70 ALA 71 VAL 72 THR 73 ALA 74 LEU 75 LYS 76 ASN 77 THR 78 SER 79 ASP 80 PHE 81 VAL 82 TYR 83 LEU 84 LYS 85 VAL 86 ALA 87 LYS 88 PRO 89 THR 90 GLY 91 SER 92 HIS 93 HIS 94 HIS 95 HIS 96 HIS 97 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17373 SAP97_PDZ2_polypeptide 91.75 109 98.88 98.88 1.18e-53 BMRB 17942 hDlg 100.00 97 100.00 100.00 1.57e-61 PDB 2I0L "X-Ray Crystal Structure Of Sap97 Pdz2 Bound To The C- Terminal Peptide Of Hpv18 E6" 85.57 84 98.80 100.00 6.93e-50 PDB 2M3M "Solution Structure Of A Complex Consisting Of Hdlg/sap-97 Residues 318-406 And Hpv51 Oncoprotein E6 Residues 141-151" 100.00 97 100.00 100.00 1.57e-61 PDB 2OQS "Structure Of The HdlgSAP97 PDZ2 IN COMPLEX WITH HPV-18 Papillomavirus E6 Peptide" 100.00 97 100.00 100.00 1.57e-61 PDB 2X7Z "Crystal Structure Of The Sap97 Pdz2 I342w C378a Mutant Protein Domain" 91.75 99 97.75 97.75 1.72e-53 PDB 3RL8 "Crytal Structure Of Hdlg1-Pdz2 Complexed With Apc" 91.75 105 100.00 100.00 5.77e-55 PDB 4G69 "Structure Of The Human Discs Large 1 Pdz2 - Adenomatous Polyposis Coli Cytoskeletal Polarity Complex" 91.75 100 100.00 100.00 1.44e-55 PDB 4OAJ "Crystal Structure Of The Complex Between Sap97 Pdz2 And 5ht2a Receptor Peptide" 91.75 92 98.88 100.00 6.39e-55 REF XP_012432549 "PREDICTED: disks large homolog 1-like, partial [Taeniopygia guttata]" 80.41 93 98.72 100.00 1.47e-46 stop_ save_ save_C-terminal_HPV-18_E6_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C-terminal_HPV-18_E6_peptide _Mol_thiol_state 'all free' _Residue_count 6 _Mol_residue_sequence RRETQV loop_ _Residue_seq_code _Residue_label 1 ARG 2 ARG 3 GLU 4 THR 5 GLN 6 VAL stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Disks_large_homolog_1 Human 9606 Eukaryota Metazoa Homo sapiens $C-terminal_HPV-18_E6_peptide Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Disks_large_homolog_1 'recombinant technology' bacteria . . BL21(DE3) PLASMID pET30a(+) $C-terminal_HPV-18_E6_peptide 'chemical synthesis' . . . . plasmid . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2mM hDLG/SAP97 PDZ2 domain, 3mM HPV-18 E6 peptide, 4 mM TCEP, 20 uM DSS, 20mM phosphate buffer, pH 6.5, 99.5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Disks_large_homolog_1 2 mM 'natural abundance' $C-terminal_HPV-18_E6_peptide 3 mM 'natural abundance' TCEP 4 mM 'natural abundance' DSS 20 uM 'natural abundance' 'phosphate buffer' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '2mM hDLG/SAP97 PDZ2 domain U-15N, 3mM HPV-18 E6 peptide, 4 mM TCEP, 20 uM DSS, 20mM phosphate buffer, pH 6.5, 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Disks_large_homolog_1 2 mM '[U-100% 15N]' $C-terminal_HPV-18_E6_peptide 3 mM 'natural abundance' TCEP 4 mM 'natural abundance' DSS 20 uM 'natural abundance' 'phosphate buffer' 20 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '2 mM hDLG/SAP97 PDZ2 domain U-15N, 13C, 3 mM HPV-18 E6 peptide, 4 mM TCEP, 20 uM DSS, 20 mM phosphate buffer, pH 6.5, 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Disks_large_homolog_1 2 mM '[U-100% 13C; U-100% 15N]' $C-terminal_HPV-18_E6_peptide 3 mM 'natural abundance' TCEP 4 mM 'natural abundance' DSS 20 uM 'natural abundance' 'phosphate buffer' 20 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '2 mM hDLG/SAP97 PDZ2 domain, U-15N, U-10%13C, 3 mM HPV-18 E6 peptide, 4 mM TCEP, 20 uM DSS, 20mM phosphate buffer, pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Disks_large_homolog_1 2 mM '[U-100% 13C; U-100% 15N]' $C-terminal_HPV-18_E6_peptide 3 mM 'natural abundance' TCEP 4 mM 'natural abundance' DSS 20 uM 'natural abundance' 'phosphate buffer' 20 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '2 mM hDLG/SAP97 PDZ2 domain, U-15N, 3 mM HPV-18 E6 peptide, 5% C8E5, C8E5/n-octanol 0.87, 4 mM TCEP, 20 uM DSS, 20mM phosphate buffer, pH 6.5, 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Disks_large_homolog_1 2 mM '[U-100% 15N]' $C-terminal_HPV-18_E6_peptide 3 mM 'natural abundance' C8E5 5 % 'natural abundance' n-octanol 5.75 % 'natural abundance' TCEP 4 mM 'natural abundance' DSS 20 uM 'natural abundance' 'phosphate buffer' 20 mM 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details '2 mM hDLG/SAP97 PDZ2 domain, U-15N, 3 mM HPV-18 E6 peptide, 10 mg/ml pf1 phage, 4 mM TCEP, 20 uM DSS, 20mM phosphate buffer, pH 6.5,90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Disks_large_homolog_1 2 mM '[U-100% 15N]' $C-terminal_HPV-18_E6_peptide 3 mM 'natural abundance' 'Pf1 phage' 10 mg/mL 'natural abundance' TCEP 4 mM 'natural abundance' DSS 20 uM 'natural abundance' 'phosphate buffer' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.112 loop_ _Vendor _Address _Electronic_address 'T. D. Goddard and D. G. Kneller' . . stop_ loop_ _Task 'data analysis' stop_ save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'structure solution' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance DRX' _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_3 save_ save_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_3 save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_3 save_ save_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_3 save_ save_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label $sample_3 save_ save_CT-13C/1H-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name CT-13C/1H-HSQC _Sample_label $sample_4 save_ save_HSQC-DSSE_(IPAP)_for_HN_RDC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC-DSSE (IPAP) for HN RDC' _Sample_label $sample_5 save_ save_HSQC-DSSE_(IPAP)_for_HN_RDC_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC-DSSE (IPAP) for HN RDC' _Sample_label $sample_6 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 28.2 . mM pH 6.5 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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 DSS H 1 'methyl protons' ppm 0.00 internal direct ? ? ? 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect ? ? ? 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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_1_1 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label '2D NOESY' HCCH-TOCSY CBCACONH HBHA(CO)NH stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'hDlg PDZ2 domain' 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 MET HA H 3.98 0.01 1 2 1 1 MET HB2 H 2.12 0.02 2 3 1 1 MET HB3 H 1.81 0.02 2 4 1 1 MET HG2 H 2.32 0.02 2 5 1 1 MET HG3 H 2.19 0.02 2 6 1 1 MET HE H 1.91 0.02 1 7 1 1 MET C C 175.10 0.10 1 8 1 1 MET CA C 55.00 0.20 1 9 1 1 MET CB C 33.60 0.10 1 10 1 1 MET CE C 16.50 0.20 1 11 2 2 GLU H H 8.90 0.01 1 12 2 2 GLU HA H 5.17 0.01 1 13 2 2 GLU HB2 H 1.84 0.02 2 14 2 2 GLU HB3 H 1.93 0.02 2 15 2 2 GLU HG2 H 2.05 0.01 2 16 2 2 GLU HG3 H 1.99 0.01 2 17 2 2 GLU C C 175.10 0.20 1 18 2 2 GLU CA C 55.00 0.10 1 19 2 2 GLU CB C 32.00 0.10 1 20 2 2 GLU N N 127.30 0.03 1 21 3 3 ILE H H 8.97 0.01 1 22 3 3 ILE HA H 4.11 0.02 1 23 3 3 ILE HB H 1.42 0.01 1 24 3 3 ILE HG12 H 0.79 0.01 1 25 3 3 ILE HG13 H 0.79 0.01 1 26 3 3 ILE HG2 H 0.67 0.01 1 27 3 3 ILE HD1 H 0.53 0.00 1 28 3 3 ILE C C 173.50 0.20 1 29 3 3 ILE CA C 60.40 0.20 1 30 3 3 ILE CB C 42.20 0.20 1 31 3 3 ILE CG2 C 16.60 0.20 1 32 3 3 ILE CD1 C 14.30 0.20 1 33 3 3 ILE N N 126.20 0.05 1 34 4 4 LYS H H 8.44 0.01 1 35 4 4 LYS HA H 4.85 0.02 1 36 4 4 LYS HB2 H 1.51 0.01 2 37 4 4 LYS HG2 H 0.56 0.01 2 38 4 4 LYS C C 175.20 0.20 1 39 4 4 LYS CA C 54.30 0.20 1 40 4 4 LYS CB C 33.90 0.20 1 41 4 4 LYS N N 129.20 0.05 1 42 5 5 LEU H H 8.93 0.01 1 43 5 5 LEU HA H 4.67 0.01 1 44 5 5 LEU HB2 H 1.40 0.01 1 45 5 5 LEU HB3 H 1.07 0.02 1 46 5 5 LEU HD1 H 0.76 0.01 2 47 5 5 LEU HD2 H 0.76 0.01 2 48 5 5 LEU C C 174.90 0.10 1 49 5 5 LEU CA C 52.60 0.22 1 50 5 5 LEU CB C 45.90 0.26 1 51 5 5 LEU CD1 C 24.40 0.10 1 52 5 5 LEU CD2 C 24.40 0.10 1 53 5 5 LEU N N 125.40 0.10 1 54 6 6 ILE H H 8.10 0.01 1 55 6 6 ILE HA H 4.32 0.02 1 56 6 6 ILE HB H 1.54 0.01 1 57 6 6 ILE HG12 H 0.80 0.01 1 58 6 6 ILE HG13 H 0.80 0.01 1 59 6 6 ILE HG2 H 0.62 0.01 1 60 6 6 ILE HD1 H 0.64 0.01 1 61 6 6 ILE C C 173.50 0.20 1 62 6 6 ILE CA C 59.80 0.20 1 63 6 6 ILE CB C 38.10 0.20 1 64 6 6 ILE CG2 C 16.80 0.01 1 65 6 6 ILE CD1 C 12.70 0.01 1 66 6 6 ILE N N 121.70 0.02 1 67 7 7 LYS H H 8.49 0.02 1 68 7 7 LYS HA H 3.54 0.00 1 69 7 7 LYS HB2 H 1.66 0.01 2 70 7 7 LYS HB3 H 1.33 0.01 2 71 7 7 LYS HG2 H 0.91 0.01 2 72 7 7 LYS HG3 H 0.91 0.01 2 73 7 7 LYS HD2 H 1.41 0.01 2 74 7 7 LYS HD3 H 1.41 0.01 2 75 7 7 LYS HE2 H 2.78 0.01 1 76 7 7 LYS HE3 H 2.78 0.01 1 77 7 7 LYS C C 176.30 0.20 1 78 7 7 LYS CA C 58.00 0.11 1 79 7 7 LYS CB C 33.50 0.10 1 80 7 7 LYS N N 127.70 0.03 1 81 8 8 GLY H H 7.39 0.02 1 82 8 8 GLY HA2 H 3.90 0.01 2 83 8 8 GLY HA3 H 4.56 0.01 2 84 8 8 GLY C C 173.70 0.10 1 85 8 8 GLY CA C 44.00 0.10 1 86 8 8 GLY N N 113.00 0.16 1 87 9 9 PRO HA H 4.23 0.01 1 88 9 9 PRO HB2 H 2.28 0.01 2 89 9 9 PRO HB3 H 1.93 0.01 2 90 9 9 PRO HG2 H 1.78 0.01 2 91 9 9 PRO HG3 H 1.78 0.01 2 92 9 9 PRO HD2 H 3.53 0.02 2 93 9 9 PRO HD3 H 3.67 0.02 2 94 9 9 PRO C C 176.20 0.50 1 95 9 9 PRO CD C 49.30 0.10 1 96 10 10 LYS H H 8.35 0.01 1 97 10 10 LYS HA H 4.36 0.01 1 98 10 10 LYS HB2 H 1.91 0.01 2 99 10 10 LYS HB3 H 1.55 0.01 2 100 10 10 LYS HG2 H 1.17 0.01 4 101 10 10 LYS HG3 H 1.17 0.01 4 102 10 10 LYS HD2 H 1.27 0.01 4 103 10 10 LYS HD3 H 1.27 0.10 4 104 10 10 LYS HE2 H 2.84 0.02 2 105 10 10 LYS HE3 H 2.54 0.02 2 106 10 10 LYS C C 178.40 0.20 1 107 10 10 LYS CA C 55.00 0.20 1 108 10 10 LYS CB C 31.50 0.20 1 109 10 10 LYS N N 122.40 0.10 1 110 11 11 GLY H H 7.82 0.01 1 111 11 11 GLY HA2 H 4.42 0.04 1 112 11 11 GLY HA3 H 3.33 0.00 1 113 11 11 GLY C C 175.30 0.20 1 114 11 11 GLY CA C 44.10 0.10 1 115 11 11 GLY N N 108.20 0.07 1 116 12 12 LEU H H 11.68 0.04 1 117 12 12 LEU HA H 4.13 0.02 1 118 12 12 LEU HB2 H 1.35 0.03 2 119 12 12 LEU HB3 H 1.52 0.01 2 120 12 12 LEU HD1 H 0.63 0.01 1 121 12 12 LEU HD2 H 0.74 0.01 1 122 12 12 LEU C C 177.30 0.20 1 123 12 12 LEU CA C 56.30 0.20 1 124 12 12 LEU CB C 42.80 0.20 1 125 12 12 LEU CD2 C 23.40 0.10 1 126 12 12 LEU N N 130.00 0.03 1 127 13 13 GLY H H 9.10 0.01 1 128 13 13 GLY HA2 H 3.77 0.01 2 129 13 13 GLY HA3 H 4.29 0.01 2 130 13 13 GLY C C 176.40 0.20 1 131 13 13 GLY CA C 45.80 0.02 1 132 13 13 GLY N N 106.20 0.05 1 133 14 14 PHE H H 7.74 0.01 1 134 14 14 PHE HA H 4.95 0.02 1 135 14 14 PHE HB2 H 3.40 0.01 1 136 14 14 PHE HB3 H 2.84 0.01 1 137 14 14 PHE HD1 H 6.62 0.01 1 138 14 14 PHE HD2 H 6.62 0.01 1 139 14 14 PHE HE1 H 6.73 0.01 1 140 14 14 PHE HE2 H 6.73 0.01 1 141 14 14 PHE HZ H 6.69 0.01 1 142 14 14 PHE C C 171.50 0.10 1 143 14 14 PHE CA C 56.20 0.20 1 144 14 14 PHE CB C 40.90 0.20 1 145 14 14 PHE N N 118.20 0.11 1 146 15 15 SER H H 8.58 0.00 1 147 15 15 SER HA H 5.34 0.35 1 148 15 15 SER HB2 H 3.37 0.01 2 149 15 15 SER HB3 H 3.41 0.01 2 150 15 15 SER CA C 56.20 0.11 1 151 15 15 SER CB C 64.30 0.10 1 152 15 15 SER N N 114.00 0.12 1 153 16 16 ILE H H 8.56 0.01 1 154 16 16 ILE HA H 5.63 0.02 1 155 16 16 ILE HB H 1.66 0.01 1 156 16 16 ILE HG12 H 1.52 0.02 2 157 16 16 ILE HG2 H 0.77 0.04 1 158 16 16 ILE HD1 H 0.27 0.01 1 159 16 16 ILE C C 174.20 0.20 1 160 16 16 ILE CA C 57.90 0.30 1 161 16 16 ILE CB C 43.10 0.20 1 162 16 16 ILE CG2 C 20.60 0.37 1 163 16 16 ILE CD1 C 14.70 0.01 1 164 16 16 ILE N N 113.90 0.13 1 165 17 17 ALA H H 9.03 0.06 1 166 17 17 ALA HA H 5.03 0.01 1 167 17 17 ALA HB H 1.17 0.01 1 168 17 17 ALA C C 176.60 0.20 1 169 17 17 ALA CA C 49.90 0.40 1 170 17 17 ALA CB C 25.30 0.20 1 171 17 17 ALA N N 122.70 0.05 1 172 18 18 GLY H H 8.56 0.02 1 173 18 18 GLY HA2 H 4.98 0.39 1 174 18 18 GLY HA3 H 5.29 0.01 1 175 18 18 GLY C C 175.30 0.20 1 176 18 18 GLY CA C 44.20 0.02 1 177 18 18 GLY N N 106.20 0.05 1 178 19 19 GLY H H 6.34 0.01 1 179 19 19 GLY HA2 H 4.38 0.02 1 180 19 19 GLY HA3 H 3.92 0.01 1 181 19 19 GLY C C 174.90 0.20 1 182 19 19 GLY CA C 43.40 0.02 1 183 19 19 GLY N N 107.60 0.03 1 184 20 20 VAL H H 8.63 0.01 1 185 20 20 VAL HA H 3.45 0.01 1 186 20 20 VAL HB H 1.38 0.01 1 187 20 20 VAL HG1 H 0.71 0.01 1 188 20 20 VAL HG2 H 0.68 0.01 1 189 20 20 VAL C C 179.00 0.20 1 190 20 20 VAL CA C 64.50 0.20 1 191 20 20 VAL CB C 31.70 0.20 1 192 20 20 VAL CG2 C 19.90 0.10 1 193 20 20 VAL N N 122.00 0.04 1 194 21 21 GLY H H 9.41 0.06 1 195 21 21 GLY HA2 H 4.12 0.01 2 196 21 21 GLY HA3 H 3.58 0.05 2 197 21 21 GLY C C 173.70 0.50 1 198 21 21 GLY CA C 44.90 0.01 1 199 21 21 GLY N N 119.00 0.02 1 200 22 22 ASN H H 8.46 0.02 1 201 22 22 ASN HA H 4.82 0.01 1 202 22 22 ASN HB2 H 2.09 0.01 1 203 22 22 ASN HB3 H 2.48 0.01 1 204 22 22 ASN HD21 H 7.53 0.00 1 205 22 22 ASN HD22 H 7.13 0.01 1 206 22 22 ASN C C 174.80 0.10 1 207 22 22 ASN CA C 53.00 0.10 1 208 22 22 ASN CB C 40.80 0.10 1 209 22 22 ASN N N 123.60 0.05 1 210 22 22 ASN ND2 N 114.40 0.04 1 211 23 23 GLN H H 8.26 0.01 1 212 23 23 GLN HA H 4.02 0.01 1 213 23 23 GLN HB2 H 2.13 0.01 1 214 23 23 GLN HB3 H 2.13 0.01 1 215 23 23 GLN HG2 H 2.60 0.01 1 216 23 23 GLN HG3 H 2.60 0.01 1 217 23 23 GLN HE21 H 7.59 0.01 2 218 23 23 GLN HE22 H 6.93 0.01 2 219 23 23 GLN C C 178.50 0.50 1 220 23 23 GLN CA C 58.20 0.10 1 221 23 23 GLN N N 117.00 0.20 1 222 24 24 HIS H H 10.23 0.04 1 223 24 24 HIS HA H 4.68 0.02 1 224 24 24 HIS HB2 H 3.02 0.01 1 225 24 24 HIS HB3 H 2.95 0.01 1 226 24 24 HIS HD2 H 5.96 0.01 1 227 24 24 HIS HE1 H 7.52 0.10 1 228 24 24 HIS C C 174.90 0.10 1 229 24 24 HIS CA C 61.90 0.10 1 230 24 24 HIS CB C 32.00 0.10 1 231 24 24 HIS CD2 C 118.90 0.20 1 232 24 24 HIS CE1 C 137.10 0.10 1 233 24 24 HIS N N 124.90 0.06 1 234 25 25 ILE H H 6.89 0.04 1 235 25 25 ILE HA H 4.13 0.01 1 236 25 25 ILE HB H 1.48 0.01 1 237 25 25 ILE HG12 H 0.97 0.01 1 238 25 25 ILE HG13 H 0.97 0.01 1 239 25 25 ILE HG2 H 0.72 0.01 1 240 25 25 ILE HD1 H 0.37 0.01 1 241 25 25 ILE C C 173.30 0.20 1 242 25 25 ILE CA C 57.20 0.10 1 243 25 25 ILE CB C 41.90 0.10 1 244 25 25 ILE CG2 C 16.00 0.07 1 245 25 25 ILE CD1 C 12.10 0.10 1 246 25 25 ILE N N 118.10 0.07 1 247 26 26 PRO HA H 4.04 0.00 1 248 26 26 PRO HB2 H 2.13 0.00 2 249 26 26 PRO HB3 H 1.75 0.02 2 250 26 26 PRO HG2 H 1.93 0.01 2 251 26 26 PRO HG3 H 1.93 0.01 2 252 26 26 PRO HD2 H 3.59 0.02 2 253 26 26 PRO HD3 H 3.38 0.01 2 254 26 26 PRO C C 178.10 0.50 1 255 26 26 PRO CA C 64.30 0.13 1 256 26 26 PRO CB C 31.60 0.20 1 257 26 26 PRO CD C 50.50 0.10 1 258 27 27 GLY H H 8.18 0.10 1 259 27 27 GLY HA2 H 4.05 0.01 2 260 27 27 GLY HA3 H 3.67 0.01 2 261 27 27 GLY C C 172.80 0.50 1 262 27 27 GLY CA C 45.70 0.10 1 263 27 27 GLY N N 112.20 0.05 1 264 28 28 ASP H H 8.07 0.01 1 265 28 28 ASP HA H 4.79 0.04 1 266 28 28 ASP HB2 H 3.11 0.01 1 267 28 28 ASP HB3 H 2.27 0.01 1 268 28 28 ASP C C 176.60 0.10 1 269 28 28 ASP CA C 52.30 0.10 1 270 28 28 ASP CB C 43.60 0.10 1 271 28 28 ASP N N 121.90 0.08 1 272 29 29 ASN H H 9.53 0.02 1 273 29 29 ASN HA H 4.81 0.02 1 274 29 29 ASN HB2 H 2.82 0.01 1 275 29 29 ASN HB3 H 2.82 0.01 1 276 29 29 ASN HD21 H 9.08 0.01 1 277 29 29 ASN HD22 H 7.16 0.03 1 278 29 29 ASN C C 176.50 0.20 1 279 29 29 ASN CA C 53.60 0.50 1 280 29 29 ASN CB C 39.30 0.30 1 281 29 29 ASN N N 125.30 0.04 1 282 29 29 ASN ND2 N 119.80 0.01 1 283 30 30 SER H H 8.77 0.02 1 284 30 30 SER HA H 4.28 0.01 1 285 30 30 SER HB2 H 3.33 0.01 1 286 30 30 SER HB3 H 3.63 0.01 1 287 30 30 SER C C 171.60 0.20 1 288 30 30 SER CA C 60.40 0.20 1 289 30 30 SER CB C 63.00 0.20 1 290 30 30 SER N N 116.30 0.06 1 291 31 31 ILE H H 9.19 0.02 1 292 31 31 ILE HA H 4.59 0.02 1 293 31 31 ILE HB H 2.11 0.01 1 294 31 31 ILE HG12 H 0.97 0.01 2 295 31 31 ILE HG13 H 1.85 0.01 2 296 31 31 ILE HG2 H 0.71 0.01 1 297 31 31 ILE HD1 H 0.38 0.01 1 298 31 31 ILE C C 175.00 0.20 1 299 31 31 ILE CA C 57.10 0.10 1 300 31 31 ILE CB C 35.40 0.10 1 301 31 31 ILE CG2 C 19.00 0.01 1 302 31 31 ILE CD1 C 7.63 0.17 1 303 31 31 ILE N N 123.50 0.11 1 304 32 32 TYR H H 8.25 0.01 1 305 32 32 TYR HA H 5.20 0.01 1 306 32 32 TYR HB2 H 2.43 0.03 1 307 32 32 TYR HB3 H 1.81 0.02 1 308 32 32 TYR HD1 H 6.82 0.01 1 309 32 32 TYR HD2 H 6.82 0.01 1 310 32 32 TYR HE1 H 6.54 0.01 1 311 32 32 TYR HE2 H 6.54 0.01 1 312 32 32 TYR C C 175.70 0.20 1 313 32 32 TYR CA C 56.40 0.20 1 314 32 32 TYR CB C 44.10 0.20 1 315 32 32 TYR N N 123.90 0.04 1 316 33 33 VAL H H 8.58 0.01 1 317 33 33 VAL HA H 4.46 0.00 1 318 33 33 VAL HB H 2.03 0.01 1 319 33 33 VAL HG1 H 0.64 0.01 1 320 33 33 VAL HG2 H 0.55 0.03 1 321 33 33 VAL C C 178.10 0.20 1 322 33 33 VAL CA C 62.70 0.50 1 323 33 33 VAL CB C 32.50 0.30 1 324 33 33 VAL CG1 C 21.20 0.30 1 325 33 33 VAL CG2 C 21.30 0.30 1 326 33 33 VAL N N 120.40 0.08 1 327 34 34 THR H H 8.78 0.01 1 328 34 34 THR HA H 4.38 0.01 1 329 34 34 THR HB H 4.04 0.02 1 330 34 34 THR HG2 H 1.07 0.01 1 331 34 34 THR C C 175.10 0.20 1 332 34 34 THR CA C 61.90 0.40 1 333 34 34 THR CB C 69.50 0.40 1 334 34 34 THR N N 118.70 0.09 1 335 35 35 LYS H H 7.11 0.06 1 336 35 35 LYS HA H 4.29 0.01 1 337 35 35 LYS HB2 H 1.54 0.01 1 338 35 35 LYS HB3 H 1.54 0.01 1 339 35 35 LYS HE2 H 2.80 0.01 1 340 35 35 LYS HE3 H 2.80 0.01 1 341 35 35 LYS C C 174.60 0.20 1 342 35 35 LYS CA C 56.40 0.20 1 343 35 35 LYS CB C 37.00 0.10 1 344 35 35 LYS N N 120.50 0.10 1 345 36 36 ILE H H 8.53 0.03 1 346 36 36 ILE HA H 4.24 0.01 1 347 36 36 ILE HB H 1.68 0.07 1 348 36 36 ILE HG12 H 0.96 0.01 1 349 36 36 ILE HG13 H 0.96 0.01 1 350 36 36 ILE HG2 H 0.79 0.01 1 351 36 36 ILE HD1 H 0.36 0.01 1 352 36 36 ILE C C 175.20 0.20 1 353 36 36 ILE CA C 59.80 0.10 1 354 36 36 ILE CB C 38.50 0.10 1 355 36 36 ILE CG1 C 26.70 0.10 1 356 36 36 ILE CG2 C 16.80 0.01 1 357 36 36 ILE CD1 C 11.49 0.40 1 358 36 36 ILE N N 123.80 0.06 1 359 37 37 ILE H H 7.65 0.02 1 360 37 37 ILE HA H 3.86 0.02 1 361 37 37 ILE HB H 1.57 0.01 1 362 37 37 ILE HG12 H 1.14 0.02 1 363 37 37 ILE HG13 H 1.14 0.02 1 364 37 37 ILE HG2 H 0.71 0.01 1 365 37 37 ILE HD1 H 0.48 0.01 1 366 37 37 ILE C C 176.70 0.20 1 367 37 37 ILE CA C 59.20 0.50 1 368 37 37 ILE CB C 36.90 0.20 1 369 37 37 ILE CG1 C 26.70 0.10 1 370 37 37 ILE CG2 C 16.50 0.20 1 371 37 37 ILE CD1 C 9.78 0.20 1 372 37 37 ILE N N 126.60 0.20 1 373 38 38 GLU H H 9.08 0.01 1 374 38 38 GLU HA H 2.98 0.01 1 375 38 38 GLU HB2 H 1.71 0.02 2 376 38 38 GLU HB3 H 1.65 0.02 2 377 38 38 GLU HG2 H 1.89 0.02 1 378 38 38 GLU HG3 H 1.89 0.02 1 379 38 38 GLU C C 177.50 0.30 1 380 38 38 GLU CA C 58.30 0.20 1 381 38 38 GLU CB C 28.70 0.20 1 382 38 38 GLU CG C 35.70 0.10 1 383 38 38 GLU N N 133.40 0.20 1 384 39 39 GLY H H 9.48 0.02 1 385 39 39 GLY HA2 H 4.13 0.01 1 386 39 39 GLY HA3 H 3.75 0.01 1 387 39 39 GLY C C 173.50 0.10 1 388 39 39 GLY CA C 44.80 0.10 1 389 39 39 GLY N N 116.60 0.03 1 390 40 40 GLY H H 7.64 0.01 1 391 40 40 GLY HA2 H 4.12 0.01 2 392 40 40 GLY HA3 H 3.89 0.01 2 393 40 40 GLY C C 173.50 0.20 1 394 40 40 GLY CA C 44.80 0.20 1 395 40 40 GLY N N 106.70 0.13 1 396 41 41 ALA H H 8.58 0.01 1 397 41 41 ALA HA H 3.98 0.01 1 398 41 41 ALA HB H 1.55 0.02 1 399 41 41 ALA C C 173.50 0.30 1 400 41 41 ALA CA C 56.10 0.30 1 401 41 41 ALA CB C 18.30 0.30 1 402 41 41 ALA N N 120.40 0.05 1 403 42 42 ALA H H 8.13 0.01 1 404 42 42 ALA HA H 4.15 0.01 1 405 42 42 ALA HB H 1.34 0.01 1 406 42 42 ALA C C 181.30 0.30 1 407 42 42 ALA CA C 54.90 0.10 1 408 42 42 ALA CB C 18.40 0.10 1 409 42 42 ALA N N 119.70 0.04 1 410 43 43 HIS H H 9.75 0.05 1 411 43 43 HIS HA H 4.02 0.01 1 412 43 43 HIS HB2 H 3.06 0.01 1 413 43 43 HIS HB3 H 3.10 0.03 1 414 43 43 HIS HD2 H 7.05 0.01 1 415 43 43 HIS HE1 H 7.66 0.01 1 416 43 43 HIS C C 177.00 0.10 1 417 43 43 HIS CA C 59.70 0.10 1 418 43 43 HIS CB C 32.70 0.10 1 419 43 43 HIS CD2 C 120.00 0.50 1 420 43 43 HIS CE1 C 138.90 0.20 1 421 43 43 HIS N N 125.40 0.10 1 422 44 44 LYS H H 8.32 0.01 1 423 44 44 LYS HA H 3.65 0.02 1 424 44 44 LYS HB2 H 1.68 0.03 2 425 44 44 LYS HB3 H 1.68 0.03 2 426 44 44 LYS HG2 H 1.30 0.02 4 427 44 44 LYS HG3 H 1.30 0.02 4 428 44 44 LYS HD2 H 1.42 0.02 4 429 44 44 LYS HD3 H 1.42 0.02 4 430 44 44 LYS HE2 H 2.83 0.05 1 431 44 44 LYS HE3 H 2.83 0.05 1 432 44 44 LYS C C 178.60 0.30 1 433 44 44 LYS CA C 59.30 0.30 1 434 44 44 LYS CB C 32.30 0.30 1 435 44 44 LYS N N 118.20 0.06 1 436 45 45 ASP H H 7.38 0.01 1 437 45 45 ASP HA H 4.25 0.04 1 438 45 45 ASP HB2 H 2.31 0.02 1 439 45 45 ASP HB3 H 2.63 0.01 1 440 45 45 ASP C C 177.80 0.20 1 441 45 45 ASP CA C 57.00 0.20 1 442 45 45 ASP CB C 44.10 0.20 1 443 45 45 ASP N N 117.00 0.02 1 444 46 46 GLY H H 7.32 0.01 1 445 46 46 GLY HA2 H 3.86 0.01 1 446 46 46 GLY HA3 H 3.70 0.02 1 447 46 46 GLY C C 174.60 0.30 1 448 46 46 GLY CA C 46.30 0.30 1 449 46 46 GLY N N 103.60 0.30 1 450 47 47 LYS H H 7.70 0.03 1 451 47 47 LYS HA H 4.05 0.03 1 452 47 47 LYS HB2 H 1.53 0.02 1 453 47 47 LYS HB3 H 1.53 0.02 1 454 47 47 LYS C C 177.80 0.20 1 455 47 47 LYS CA C 58.40 0.20 1 456 47 47 LYS CB C 34.10 0.20 1 457 47 47 LYS N N 119.90 0.02 1 458 48 48 LEU H H 9.31 0.04 1 459 48 48 LEU HA H 3.75 0.02 1 460 48 48 LEU HB2 H 1.16 0.02 2 461 48 48 LEU HB3 H 1.16 0.02 2 462 48 48 LEU HG H 1.10 0.01 1 463 48 48 LEU HD1 H 0.52 0.02 1 464 48 48 LEU HD2 H -0.35 0.01 1 465 48 48 LEU C C 175.00 0.20 1 466 48 48 LEU CA C 55.20 0.20 1 467 48 48 LEU CB C 43.70 0.20 1 468 48 48 LEU CG C 26.60 0.20 1 469 48 48 LEU CD1 C 24.00 0.50 1 470 48 48 LEU CD2 C 25.40 0.20 1 471 48 48 LEU N N 124.90 0.01 1 472 49 49 GLN H H 8.57 0.02 1 473 49 49 GLN HA H 4.38 0.01 1 474 49 49 GLN HB2 H 1.86 0.10 2 475 49 49 GLN HB3 H 1.68 0.01 2 476 49 49 GLN HG2 H 2.15 0.01 2 477 49 49 GLN HG3 H 2.06 0.01 2 478 49 49 GLN HE21 H 7.16 0.01 1 479 49 49 GLN HE22 H 6.66 0.01 1 480 49 49 GLN C C 175.10 0.20 1 481 49 49 GLN CA C 53.50 0.20 1 482 49 49 GLN CB C 33.30 0.20 1 483 49 49 GLN N N 123.40 0.13 1 484 49 49 GLN NE2 N 114.00 0.05 1 485 50 50 ILE H H 8.32 0.01 1 486 50 50 ILE HA H 3.18 0.01 1 487 50 50 ILE HB H 1.51 0.02 1 488 50 50 ILE HG12 H 0.64 0.01 1 489 50 50 ILE HG13 H 0.64 0.01 1 490 50 50 ILE HG2 H 0.73 0.01 1 491 50 50 ILE HD1 H 0.78 0.01 1 492 50 50 ILE C C 177.80 0.20 1 493 50 50 ILE CA C 63.80 0.11 1 494 50 50 ILE CB C 37.70 0.20 1 495 50 50 ILE CG2 C 17.00 0.20 1 496 50 50 ILE CD1 C 13.10 0.20 1 497 50 50 ILE N N 120.30 0.06 1 498 51 51 GLY H H 9.07 0.01 1 499 51 51 GLY HA2 H 4.36 0.01 2 500 51 51 GLY HA3 H 3.52 0.01 2 501 51 51 GLY C C 174.20 0.10 1 502 51 51 GLY CA C 44.50 0.10 1 503 51 51 GLY N N 117.00 0.03 1 504 52 52 ASP H H 7.75 0.01 1 505 52 52 ASP HA H 4.47 0.01 1 506 52 52 ASP HB2 H 2.45 0.01 1 507 52 52 ASP HB3 H 2.05 0.01 1 508 52 52 ASP C C 174.70 0.20 1 509 52 52 ASP CA C 55.80 0.20 1 510 52 52 ASP CB C 40.40 0.20 1 511 52 52 ASP N N 122.00 0.09 1 512 53 53 LYS H H 8.23 0.01 1 513 53 53 LYS HA H 4.56 0.01 1 514 53 53 LYS HB2 H 1.55 0.01 1 515 53 53 LYS HB3 H 1.55 0.01 1 516 53 53 LYS HG2 H 0.78 0.01 2 517 53 53 LYS HG3 H 0.78 0.01 2 518 53 53 LYS HD2 H 1.40 0.01 2 519 53 53 LYS HD3 H 1.40 0.01 2 520 53 53 LYS HE2 H 2.61 0.01 2 521 53 53 LYS HE3 H 2.61 0.01 2 522 53 53 LYS C C 176.40 0.20 1 523 53 53 LYS CA C 54.00 0.20 1 524 53 53 LYS CB C 35.20 0.20 1 525 53 53 LYS N N 121.60 0.20 1 526 54 54 LEU H H 8.35 0.01 1 527 54 54 LEU HA H 4.35 0.01 1 528 54 54 LEU HB2 H 1.30 0.01 2 529 54 54 LEU HB3 H 1.07 0.02 2 530 54 54 LEU HD1 H 0.69 0.01 1 531 54 54 LEU HD2 H 0.51 0.01 1 532 54 54 LEU C C 174.70 0.10 1 533 54 54 LEU CA C 54.00 0.20 1 534 54 54 LEU CB C 42.80 0.10 1 535 54 54 LEU CD1 C 26.40 0.31 1 536 54 54 LEU CD2 C 24.30 0.20 1 537 54 54 LEU N N 125.30 0.03 1 538 55 55 LEU H H 8.93 0.01 1 539 55 55 LEU HA H 4.17 0.01 1 540 55 55 LEU HB2 H 1.30 0.01 1 541 55 55 LEU HB3 H 1.30 0.01 1 542 55 55 LEU HD1 H 0.62 0.01 2 543 55 55 LEU HD2 H 0.62 0.01 2 544 55 55 LEU C C 178.90 179.00 1 545 55 55 LEU CA C 55.50 0.10 1 546 55 55 LEU CB C 42.60 0.20 1 547 55 55 LEU CD1 C 25.20 0.20 1 548 55 55 LEU CD2 C 22.60 0.20 1 549 55 55 LEU N N 122.00 0.05 1 550 56 56 ALA H H 7.80 0.02 1 551 56 56 ALA HA H 4.89 0.01 1 552 56 56 ALA HB H 1.11 0.02 1 553 56 56 ALA C C 175.20 0.20 1 554 56 56 ALA CA C 52.10 0.20 1 555 56 56 ALA CB C 22.50 0.10 1 556 56 56 ALA N N 120.50 0.10 1 557 57 57 VAL H H 8.36 0.01 1 558 57 57 VAL HA H 4.78 0.01 1 559 57 57 VAL HB H 1.62 0.01 1 560 57 57 VAL HG1 H 0.72 0.01 2 561 57 57 VAL HG2 H 0.72 0.01 2 562 57 57 VAL C C 173.70 0.10 1 563 57 57 VAL CA C 59.00 0.20 1 564 57 57 VAL CB C 33.80 0.10 1 565 57 57 VAL CG1 C 22.00 0.20 1 566 57 57 VAL CG2 C 22.00 0.20 1 567 57 57 VAL N N 117.00 0.10 1 568 58 58 ASN H H 9.79 0.01 1 569 58 58 ASN HA H 4.33 0.04 1 570 58 58 ASN HB2 H 3.07 0.01 1 571 58 58 ASN HB3 H 2.91 0.01 1 572 58 58 ASN HD21 H 7.95 0.03 2 573 58 58 ASN HD22 H 7.06 0.01 2 574 58 58 ASN C C 174.70 0.20 1 575 58 58 ASN CA C 55.00 0.20 1 576 58 58 ASN CB C 36.30 0.20 1 577 58 58 ASN N N 128.20 0.10 1 578 58 58 ASN ND2 N 112.20 0.16 1 579 59 59 ASN HA H 4.38 0.01 1 580 59 59 ASN HB2 H 2.83 0.01 1 581 59 59 ASN HB3 H 2.83 0.01 1 582 59 59 ASN HD21 H 7.50 0.03 2 583 59 59 ASN HD22 H 6.81 0.01 2 584 59 59 ASN C C 174.40 0.10 1 585 59 59 ASN CA C 54.20 0.10 1 586 59 59 ASN CB C 38.10 0.10 1 587 59 59 ASN ND2 N 113.50 0.03 1 588 60 60 VAL H H 8.66 0.01 1 589 60 60 VAL HA H 3.86 0.01 1 590 60 60 VAL HB H 2.21 0.01 1 591 60 60 VAL HG1 H 0.70 0.01 1 592 60 60 VAL HG2 H 0.84 0.02 1 593 60 60 VAL C C 175.00 0.20 1 594 60 60 VAL CA C 62.80 0.20 1 595 60 60 VAL CB C 28.00 0.20 1 596 60 60 VAL CG1 C 20.40 0.20 1 597 60 60 VAL CG2 C 20.60 0.10 1 598 60 60 VAL N N 124.40 0.05 1 599 61 61 CYS H H 8.57 0.01 1 600 61 61 CYS HA H 4.01 0.01 1 601 61 61 CYS HB2 H 2.71 0.01 1 602 61 61 CYS HB3 H 3.06 0.01 1 603 61 61 CYS C C 174.90 0.10 1 604 61 61 CYS CA C 60.10 0.20 1 605 61 61 CYS CB C 27.80 0.20 1 606 61 61 CYS N N 127.90 0.04 1 607 62 62 LEU H H 8.12 0.01 1 608 62 62 LEU HA H 4.52 0.00 1 609 62 62 LEU HB2 H 0.98 0.01 1 610 62 62 LEU HB3 H 1.53 0.03 1 611 62 62 LEU HD1 H 0.50 0.00 1 612 62 62 LEU HD2 H 0.58 0.01 1 613 62 62 LEU C C 176.00 0.30 1 614 62 62 LEU CA C 53.60 0.20 1 615 62 62 LEU CB C 41.70 0.20 1 616 62 62 LEU CD1 C 26.00 0.10 1 617 62 62 LEU CD2 C 22.80 0.10 1 618 62 62 LEU N N 126.60 0.04 1 619 63 63 GLU H H 8.02 0.01 1 620 63 63 GLU HA H 4.31 0.04 1 621 63 63 GLU HB2 H 1.86 0.01 2 622 63 63 GLU HB3 H 1.86 0.01 2 623 63 63 GLU HG2 H 2.27 0.01 2 624 63 63 GLU HG3 H 2.27 0.01 2 625 63 63 GLU C C 174.80 0.10 1 626 63 63 GLU CA C 57.20 0.10 1 627 63 63 GLU CB C 31.30 0.10 1 628 63 63 GLU N N 122.90 0.03 1 629 64 64 GLU H H 8.57 0.01 1 630 64 64 GLU HA H 3.51 0.02 1 631 64 64 GLU HB2 H 1.94 0.02 2 632 64 64 GLU HB3 H 1.94 0.02 2 633 64 64 GLU HG2 H 2.19 0.01 2 634 64 64 GLU HG3 H 1.95 0.01 2 635 64 64 GLU C C 175.00 0.20 1 636 64 64 GLU CA C 55.90 0.20 1 637 64 64 GLU CB C 26.80 0.20 1 638 64 64 GLU CG C 35.20 0.20 1 639 64 64 GLU N N 122.10 0.06 1 640 65 65 VAL H H 8.57 0.01 1 641 65 65 VAL HA H 4.76 0.01 1 642 65 65 VAL HB H 2.24 0.02 1 643 65 65 VAL HG1 H 0.67 0.02 1 644 65 65 VAL HG2 H 0.57 0.01 1 645 65 65 VAL C C 176.70 0.20 1 646 65 65 VAL CA C 58.20 0.20 1 647 65 65 VAL CB C 34.60 0.20 1 648 65 65 VAL CG1 C 21.40 0.01 1 649 65 65 VAL CG2 C 17.60 0.10 1 650 65 65 VAL N N 113.30 0.20 1 651 66 66 THR H H 8.55 0.03 1 652 66 66 THR HA H 4.50 0.01 1 653 66 66 THR HB H 4.71 0.02 1 654 66 66 THR HG2 H 1.20 0.01 1 655 66 66 THR C C 174.90 0.20 1 656 66 66 THR CA C 61.60 0.20 1 657 66 66 THR CB C 70.70 0.20 1 658 66 66 THR CG2 C 21.50 0.10 1 659 66 66 THR N N 111.10 0.10 1 660 67 67 HIS H H 9.54 0.01 1 661 67 67 HIS HA H 3.75 0.02 1 662 67 67 HIS HB2 H 2.91 0.01 1 663 67 67 HIS HB3 H 3.35 0.01 1 664 67 67 HIS HD2 H 6.38 0.01 1 665 67 67 HIS HE1 H 7.61 0.01 1 666 67 67 HIS C C 177.10 0.20 1 667 67 67 HIS CA C 61.20 0.20 1 668 67 67 HIS CB C 28.80 0.20 1 669 67 67 HIS CD2 C 128.20 0.20 1 670 67 67 HIS CE1 C 137.30 0.20 1 671 67 67 HIS N N 121.30 0.10 1 672 68 68 GLU H H 8.69 0.02 1 673 68 68 GLU HA H 3.77 0.01 1 674 68 68 GLU HB2 H 1.90 0.02 1 675 68 68 GLU HB3 H 1.90 0.02 1 676 68 68 GLU HG2 H 2.34 0.02 2 677 68 68 GLU HG3 H 2.20 0.02 2 678 68 68 GLU C C 179.50 0.20 1 679 68 68 GLU CA C 59.90 0.10 1 680 68 68 GLU CB C 29.10 0.10 1 681 68 68 GLU CG C 36.60 0.20 1 682 68 68 GLU N N 114.80 0.10 1 683 69 69 GLU H H 7.73 0.02 1 684 69 69 GLU HA H 3.78 0.01 1 685 69 69 GLU HB2 H 2.23 0.04 2 686 69 69 GLU HB3 H 1.72 0.02 2 687 69 69 GLU HG2 H 1.94 0.01 1 688 69 69 GLU HG3 H 1.94 0.01 1 689 69 69 GLU C C 179.80 0.10 1 690 69 69 GLU CA C 59.50 0.10 1 691 69 69 GLU CB C 30.20 0.20 1 692 69 69 GLU N N 120.50 0.05 1 693 70 70 ALA H H 7.75 0.01 1 694 70 70 ALA HA H 3.75 0.02 1 695 70 70 ALA HB H 1.09 0.01 1 696 70 70 ALA C C 178.30 0.20 1 697 70 70 ALA CA C 55.10 0.10 1 698 70 70 ALA CB C 18.40 0.10 1 699 70 70 ALA N N 122.90 0.04 1 700 71 71 VAL H H 8.19 0.02 1 701 71 71 VAL HA H 2.95 0.01 1 702 71 71 VAL HB H 1.90 0.01 1 703 71 71 VAL HG1 H 0.70 0.01 1 704 71 71 VAL HG2 H 0.54 0.01 1 705 71 71 VAL C C 177.90 0.10 1 706 71 71 VAL CA C 67.50 0.10 1 707 71 71 VAL CB C 31.90 0.10 1 708 71 71 VAL CG1 C 21.50 0.10 1 709 71 71 VAL CG2 C 24.20 0.10 1 710 71 71 VAL N N 117.70 0.04 1 711 72 72 THR H H 8.24 0.01 1 712 72 72 THR HA H 3.56 0.01 1 713 72 72 THR HB H 4.00 0.01 1 714 72 72 THR HG2 H 1.05 0.01 1 715 72 72 THR C C 175.90 0.10 1 716 72 72 THR CA C 66.50 0.20 1 717 72 72 THR CB C 68.80 0.30 1 718 72 72 THR CG2 C 21.20 0.10 1 719 72 72 THR N N 115.80 0.03 1 720 73 73 ALA H H 7.58 0.02 1 721 73 73 ALA HA H 3.95 0.01 1 722 73 73 ALA HB H 1.24 0.01 1 723 73 73 ALA C C 179.50 0.10 1 724 73 73 ALA CA C 54.60 0.20 1 725 73 73 ALA CB C 17.70 0.20 1 726 73 73 ALA N N 121.90 0.03 1 727 74 74 LEU H H 7.74 0.01 1 728 74 74 LEU HA H 3.78 0.01 1 729 74 74 LEU HB2 H 1.78 0.01 1 730 74 74 LEU HB3 H 1.78 0.01 1 731 74 74 LEU HG H 1.51 0.01 1 732 74 74 LEU HD1 H 0.64 0.01 1 733 74 74 LEU HD2 H 0.98 0.01 1 734 74 74 LEU C C 179.00 0.10 1 735 74 74 LEU CA C 57.50 0.20 1 736 74 74 LEU CB C 42.40 0.10 1 737 74 74 LEU CD1 C 26.00 0.10 1 738 74 74 LEU CD2 C 26.70 0.10 1 739 74 74 LEU N N 116.00 0.01 1 740 75 75 LYS H H 8.48 0.01 1 741 75 75 LYS HA H 4.13 0.01 1 742 75 75 LYS HB2 H 1.70 0.01 2 743 75 75 LYS HB3 H 1.49 0.01 2 744 75 75 LYS HE2 H 2.76 0.04 2 745 75 75 LYS HE3 H 2.76 0.04 2 746 75 75 LYS C C 178.30 0.10 1 747 75 75 LYS CA C 58.30 0.20 1 748 75 75 LYS CB C 32.80 0.10 1 749 75 75 LYS N N 119.90 0.07 1 750 76 76 ASN H H 7.64 0.01 1 751 76 76 ASN HA H 4.79 0.01 1 752 76 76 ASN HB2 H 2.82 0.01 2 753 76 76 ASN HB3 H 2.68 0.01 2 754 76 76 ASN HD21 H 7.58 0.01 2 755 76 76 ASN HD22 H 6.78 0.01 2 756 76 76 ASN C C 175.20 0.10 1 757 76 76 ASN CA C 52.60 0.10 1 758 76 76 ASN CB C 37.10 0.10 1 759 76 76 ASN N N 120.40 0.10 1 760 76 76 ASN ND2 N 112.40 0.08 1 761 77 77 THR H H 7.48 0.01 1 762 77 77 THR HA H 4.30 0.02 1 763 77 77 THR HB H 4.01 0.01 1 764 77 77 THR HG2 H 1.09 0.02 1 765 77 77 THR C C 174.60 0.20 1 766 77 77 THR CA C 59.90 0.10 1 767 77 77 THR CB C 71.90 0.10 1 768 77 77 THR CG2 C 21.80 0.20 1 769 77 77 THR N N 115.90 0.05 1 770 78 78 SER H H 8.34 0.01 1 771 78 78 SER HA H 4.37 0.01 1 772 78 78 SER HB2 H 3.76 0.01 1 773 78 78 SER HB3 H 3.76 0.01 1 774 78 78 SER C C 172.80 0.10 1 775 78 78 SER CA C 57.60 0.10 1 776 78 78 SER CB C 64.00 0.10 1 777 78 78 SER N N 115.90 0.05 1 778 79 79 ASP H H 8.31 0.02 1 779 79 79 ASP HA H 4.02 0.01 1 780 79 79 ASP HB2 H 2.40 0.01 1 781 79 79 ASP HB3 H 2.40 0.01 1 782 79 79 ASP C C 175.10 0.10 1 783 79 79 ASP CA C 56.90 0.20 1 784 79 79 ASP CB C 40.50 0.10 1 785 79 79 ASP N N 117.90 0.10 1 786 80 80 PHE H H 7.73 0.01 1 787 80 80 PHE HA H 4.87 0.02 1 788 80 80 PHE HB2 H 2.85 0.01 1 789 80 80 PHE HB3 H 2.57 0.01 1 790 80 80 PHE HD1 H 6.65 0.01 1 791 80 80 PHE HD2 H 6.65 0.01 1 792 80 80 PHE HE1 H 6.98 0.01 1 793 80 80 PHE HE2 H 6.98 0.01 1 794 80 80 PHE HZ H 7.19 0.01 1 795 80 80 PHE C C 175.10 0.10 1 796 80 80 PHE CA C 57.00 0.20 1 797 80 80 PHE CB C 40.30 0.10 1 798 80 80 PHE CD1 C 128.00 0.20 1 799 80 80 PHE CD2 C 128.00 0.20 1 800 80 80 PHE CE1 C 131.70 0.50 1 801 80 80 PHE CE2 C 131.70 0.50 1 802 80 80 PHE CZ C 131.80 0.50 1 803 80 80 PHE N N 117.80 0.05 1 804 81 81 VAL H H 8.97 0.01 1 805 81 81 VAL HA H 4.32 0.01 1 806 81 81 VAL HB H 1.69 0.01 1 807 81 81 VAL HG1 H 0.76 0.01 1 808 81 81 VAL HG2 H 0.80 0.01 1 809 81 81 VAL C C 173.20 0.30 1 810 81 81 VAL CA C 61.60 0.10 1 811 81 81 VAL CB C 34.50 0.10 1 812 81 81 VAL CG1 C 21.70 0.20 1 813 81 81 VAL CG2 C 21.60 0.20 1 814 81 81 VAL N N 123.70 0.10 1 815 82 82 TYR H H 8.69 0.01 1 816 82 82 TYR HA H 4.89 0.01 1 817 82 82 TYR HB2 H 2.94 0.01 1 818 82 82 TYR HB3 H 2.74 0.01 1 819 82 82 TYR HD1 H 7.04 0.01 1 820 82 82 TYR HD2 H 7.04 0.01 1 821 82 82 TYR HE1 H 6.60 0.01 1 822 82 82 TYR HE2 H 6.60 0.01 1 823 82 82 TYR C C 176.00 0.10 1 824 82 82 TYR CA C 56.70 0.10 1 825 82 82 TYR CB C 38.80 0.10 1 826 82 82 TYR CD1 C 133.50 0.20 1 827 82 82 TYR CD2 C 133.50 0.20 1 828 82 82 TYR CE1 C 117.70 0.20 1 829 82 82 TYR CE2 C 117.70 0.20 1 830 82 82 TYR N N 125.50 0.09 1 831 83 83 LEU H H 9.39 0.01 1 832 83 83 LEU HA H 4.93 0.01 1 833 83 83 LEU HB2 H 1.60 0.01 1 834 83 83 LEU HB3 H 1.06 0.02 1 835 83 83 LEU HG H 1.49 0.01 1 836 83 83 LEU HD1 H 0.72 0.01 1 837 83 83 LEU HD2 H 0.64 0.01 1 838 83 83 LEU C C 175.50 0.10 1 839 83 83 LEU CA C 53.20 0.20 1 840 83 83 LEU CB C 44.30 0.10 1 841 83 83 LEU CD1 C 24.30 0.10 1 842 83 83 LEU CD2 C 24.00 0.10 1 843 83 83 LEU N N 126.20 0.08 1 844 84 84 LYS H H 8.19 0.01 1 845 84 84 LYS HA H 4.94 0.01 1 846 84 84 LYS HB2 H 1.60 0.01 1 847 84 84 LYS HB3 H 1.60 0.01 1 848 84 84 LYS HG2 H 0.55 0.01 2 849 84 84 LYS HG3 H 0.55 0.01 2 850 84 84 LYS HD2 H 1.40 0.01 2 851 84 84 LYS HD3 H 1.40 0.01 2 852 84 84 LYS HE2 H 2.61 0.01 1 853 84 84 LYS HE3 H 2.61 0.01 1 854 84 84 LYS C C 175.90 0.10 1 855 84 84 LYS CA C 55.70 0.10 1 856 84 84 LYS CB C 34.60 0.10 1 857 84 84 LYS N N 123.90 0.02 1 858 85 85 VAL H H 8.77 0.01 1 859 85 85 VAL HA H 5.04 0.02 1 860 85 85 VAL HB H 1.73 0.02 1 861 85 85 VAL HG1 H 0.60 0.01 1 862 85 85 VAL HG2 H 0.55 0.01 1 863 85 85 VAL C C 174.50 0.10 1 864 85 85 VAL CA C 59.50 0.20 1 865 85 85 VAL CB C 36.10 0.10 1 866 85 85 VAL CG1 C 21.20 0.26 1 867 85 85 VAL CG2 C 20.00 0.17 1 868 85 85 VAL N N 121.80 0.09 1 869 86 86 ALA H H 9.04 0.01 1 870 86 86 ALA HA H 4.70 0.01 1 871 86 86 ALA HB H 1.19 0.00 1 872 86 86 ALA C C 176.30 0.20 1 873 86 86 ALA CA C 50.70 0.10 1 874 86 86 ALA CB C 21.40 0.10 1 875 86 86 ALA N N 126.70 0.04 1 876 87 87 LYS H H 8.48 0.01 1 877 87 87 LYS HA H 4.64 0.02 1 878 87 87 LYS HB2 H 1.57 0.01 1 879 87 87 LYS HB3 H 1.57 0.01 1 880 87 87 LYS C C 175.20 0.10 1 881 87 87 LYS CA C 53.10 0.10 1 882 87 87 LYS CB C 31.70 0.10 1 883 87 87 LYS N N 124.80 0.06 1 884 88 88 PRO HA H 4.46 0.02 1 885 88 88 PRO HB2 H 2.25 0.01 2 886 88 88 PRO HB3 H 1.82 0.01 2 887 88 88 PRO HG2 H 1.94 0.01 2 888 88 88 PRO HG3 H 1.56 0.01 2 889 88 88 PRO HD2 H 3.89 0.02 2 890 88 88 PRO HD3 H 3.56 0.02 2 891 88 88 PRO C C 177.40 0.10 1 892 88 88 PRO CA C 66.30 0.10 1 893 88 88 PRO CB C 32.00 0.10 1 894 88 88 PRO CD C 50.80 0.10 1 895 89 89 THR H H 8.29 0.01 1 896 89 89 THR HA H 4.20 0.01 1 897 89 89 THR HB H 4.15 0.01 1 898 89 89 THR HG2 H 1.10 0.02 1 899 89 89 THR C C 175.30 0.10 1 900 89 89 THR CA C 62.20 0.20 1 901 89 89 THR CB C 69.90 0.10 1 902 89 89 THR CG2 C 21.10 0.10 1 903 89 89 THR N N 114.40 0.03 1 904 90 90 GLY H H 8.31 0.01 1 905 90 90 GLY HA2 H 3.86 0.02 1 906 90 90 GLY HA3 H 3.86 0.02 1 907 90 90 GLY C C 174.10 0.10 1 908 90 90 GLY CA C 45.30 0.10 1 909 90 90 GLY N N 111.10 0.01 1 910 91 91 SER H H 8.09 0.01 1 911 91 91 SER HA H 4.24 0.01 1 912 91 91 SER HB2 H 3.65 0.01 1 913 91 91 SER HB3 H 3.65 0.01 1 914 91 91 SER C C 174.40 0.30 1 915 91 91 SER CA C 58.20 0.20 1 916 91 91 SER CB C 63.90 0.10 1 917 91 91 SER N N 115.50 0.02 1 918 92 92 HIS H H 8.42 0.07 1 919 92 92 HIS HA H 4.50 0.01 1 920 92 92 HIS HB2 H 3.01 0.01 1 921 92 92 HIS HB3 H 3.01 0.01 1 922 92 92 HIS N N 120.30 0.30 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label '2D NOESY' HCCH-TOCSY CBCACONH HBHA(CO)NH stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name E6CT 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 1 301 1 ARG H H 8.67 0.02 1 2 301 1 ARG HA H 4.48 0.02 1 3 301 1 ARG HB2 H 1.79 0.02 2 4 301 1 ARG HB3 H 1.79 0.02 2 5 301 1 ARG HD2 H 3.76 0.02 2 6 301 1 ARG HD3 H 3.76 0.02 2 7 302 2 ARG H H 8.13 0.01 1 8 302 2 ARG HA H 4.16 0.01 1 9 302 2 ARG HB2 H 1.68 0.01 2 10 302 2 ARG HB3 H 1.56 0.01 2 11 302 2 ARG HG2 H 1.47 0.01 4 12 302 2 ARG HG3 H 1.02 0.01 4 13 302 2 ARG HD2 H 2.81 0.01 2 14 302 2 ARG HD3 H 3.09 0.01 2 15 303 3 GLU H H 8.81 0.01 1 16 303 3 GLU HA H 5.29 0.01 1 17 303 3 GLU HB2 H 1.76 0.01 2 18 303 3 GLU HB3 H 1.69 0.01 2 19 303 3 GLU HG2 H 1.96 0.01 2 20 303 3 GLU HG3 H 1.87 0.01 2 21 304 4 THR H H 8.61 0.01 1 22 304 4 THR HA H 4.47 0.01 1 23 304 4 THR HB H 3.45 0.01 1 24 304 4 THR HG2 H 1.10 0.01 1 25 305 5 GLN H H 7.90 0.01 1 26 305 5 GLN HA H 4.21 0.01 1 27 305 5 GLN HB2 H 1.75 0.01 2 28 305 5 GLN HB3 H 1.56 0.01 2 29 305 5 GLN HG2 H 2.12 0.01 2 30 305 5 GLN HG3 H 2.00 0.01 2 31 305 5 GLN HE21 H 7.74 0.01 2 32 305 5 GLN HE22 H 6.65 0.01 2 33 306 6 VAL H H 8.88 0.01 1 34 306 6 VAL HA H 4.52 0.01 1 35 306 6 VAL HB H 1.88 0.01 1 36 306 6 VAL HG1 H 0.49 0.01 1 37 306 6 VAL HG2 H -0.18 0.01 1 stop_ save_