data_17968 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Haddock model structure of the N-terminal domain dimer of HPV16 E6 ; _BMRB_accession_number 17968 _BMRB_flat_file_name bmr17968.str _Entry_type original _Submission_date 2011-09-30 _Accession_date 2011-09-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR data driven model structure of the N-terminal domain dimer of HPV16 E6 calculated using Haddock' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zanier Katia . . 2 'ould M'hamed ould Sidi' Abdellahi . . 3 Boulade-Ladame Charlotte . . 4 Rybin Vladimir . . 5 Chappelle Anne . . 6 Atkinson Andrew . . 7 Kieffer Bruno . . 8 Trave Gilles . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 469 "13C chemical shifts" 259 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-27 update BMRB 'update entry citation' 2012-04-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17967 'Structure of the monomeric N-terminal domain of HPV16 E6 oncoprotein' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure analysis of the HPV16 E6 oncoprotein reveals a self-association mechanism required for E6-mediated degradation of p53.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22483108 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zanier Katia . . 2 Boulade-Ladame Abdellahi . . 3 Rybin Charlotte . . 4 Chappelle Vladimir . . 5 Atkinson Anne . . 6 Kieffer Andrew . . 7 Trave Bruno . . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 20 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 604 _Page_last 617 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HPV16_E6 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HPV_16_E6_1 $HPV16_E6 HPV_16_E6_2 $HPV16_E6 'ZINC ION_1' $ZN 'ZINC ION_2' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HPV16_E6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HPV16_E6 _Molecular_mass 8505.967 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; GAMFQDPQERPRKLPQLCTE LQTTIHDIILECVYCKQQLL RREVYDFAFRDLCIVYRDGN PYAVCDKCLKFYSKISEYRH YS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 ALA 3 1 MET 4 2 PHE 5 3 GLN 6 4 ASP 7 5 PRO 8 6 GLN 9 7 GLU 10 8 ARG 11 9 PRO 12 10 ARG 13 11 LYS 14 12 LEU 15 13 PRO 16 14 GLN 17 15 LEU 18 16 CYS 19 17 THR 20 18 GLU 21 19 LEU 22 20 GLN 23 21 THR 24 22 THR 25 23 ILE 26 24 HIS 27 25 ASP 28 26 ILE 29 27 ILE 30 28 LEU 31 29 GLU 32 30 CYS 33 31 VAL 34 32 TYR 35 33 CYS 36 34 LYS 37 35 GLN 38 36 GLN 39 37 LEU 40 38 LEU 41 39 ARG 42 40 ARG 43 41 GLU 44 42 VAL 45 43 TYR 46 44 ASP 47 45 PHE 48 46 ALA 49 47 PHE 50 48 ARG 51 49 ASP 52 50 LEU 53 51 CYS 54 52 ILE 55 53 VAL 56 54 TYR 57 55 ARG 58 56 ASP 59 57 GLY 60 58 ASN 61 59 PRO 62 60 TYR 63 61 ALA 64 62 VAL 65 63 CYS 66 64 ASP 67 65 LYS 68 66 CYS 69 67 LEU 70 68 LYS 71 69 PHE 72 70 TYR 73 71 SER 74 72 LYS 75 73 ILE 76 74 SER 77 75 GLU 78 76 TYR 79 77 ARG 80 78 HIS 81 79 TYR 82 80 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 17967 E6 100.00 84 98.78 98.78 4.78e-51 PDB 2LJX "Structure Of The Monomeric N-Terminal Domain Of Hpv16 E6 Oncoprotein" 100.00 84 98.78 98.78 4.78e-51 PDB 2LJY "Haddock Model Structure Of The N-Terminal Domain Dimer Of Hpv16 E6" 100.00 84 100.00 100.00 1.84e-52 PDB 4GIZ "Crystal Structure Of Full-length Human Papillomavirus Oncoprotein E6 In Complex With Lxxll Peptide Of Ubiquitin Ligase E6ap At " 96.34 142 98.73 98.73 6.26e-48 DBJ BAN15903 "early protein E6 [Human papillomavirus type 16]" 97.56 158 100.00 100.00 7.87e-50 DBJ BAN15904 "early protein E6 [Human papillomavirus type 16]" 97.56 158 98.75 100.00 3.37e-49 DBJ BAN15905 "early protein E6 [Human papillomavirus type 16]" 97.56 158 100.00 100.00 7.87e-50 DBJ BAN15906 "early protein E6 [Human papillomavirus type 16]" 97.56 158 100.00 100.00 7.87e-50 DBJ BAN15907 "early protein E6 [Human papillomavirus type 16]" 97.56 158 100.00 100.00 7.87e-50 EMBL CAB45104 "E6 protein [Human papillomavirus type 16]" 96.34 151 100.00 100.00 6.17e-49 EMBL CAB45106 "E6 protein [Human papillomavirus type 16]" 96.34 151 100.00 100.00 5.91e-49 EMBL CAB45108 "E6 protein [Human papillomavirus type 16]" 96.34 151 98.73 100.00 2.95e-48 EMBL CAB45110 "E6 protein [Human papillomavirus type 16]" 96.34 151 98.73 100.00 2.95e-48 EMBL CAB45112 "E6 protein [Human papillomavirus type 16]" 96.34 151 100.00 100.00 5.02e-49 GB AAA46939 "transforming protein [Human papillomavirus type 16]" 97.56 158 100.00 100.00 7.87e-50 GB AAA91654 "early transforming protein E6 [Human papillomavirus]" 96.34 151 97.47 98.73 3.46e-47 GB AAA91655 "early transforming protein E6 [Human papillomavirus]" 96.34 151 97.47 98.73 3.46e-47 GB AAA91656 "early transforming protein E6 [Human papillomavirus]" 96.34 151 98.73 98.73 5.97e-48 GB AAA91657 "early transforming protein E6 [Human papillomavirus]" 96.34 151 98.73 98.73 5.97e-48 REF NP_041325 "transforming protein [Human papillomavirus type 16]" 97.56 158 100.00 100.00 7.87e-50 SP P03126 "RecName: Full=Protein E6" 97.56 158 100.00 100.00 7.87e-50 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 14 14:35:48 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . 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 $HPV16_E6 'Human papillomavirus type 16' 333760 Viruses . Alphapapillomavirus 'Human papillomavirus 16' E6 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 $HPV16_E6 'recombinant technology' . . . BL21 petM41 $ZN 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_E6_unl _Saveframe_category sample _Sample_type solution _Details 'unlabelled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HPV16_E6 0.3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ save_E6_N _Saveframe_category sample _Sample_type solution _Details '15N labelled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HPV16_E6 0.3 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ save_E6_CN _Saveframe_category sample _Sample_type solution _Details '15N, 13C labelled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HPV16_E6 0.3 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.3 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_HADDOCK_webserver _Saveframe_category software _Name HADDOCK_webserver _Version . loop_ _Vendor _Address _Electronic_address 'Utrecht Biomolecular Interaction web portal' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $E6_N save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $E6_CN save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $E6_CN save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $E6_CN save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $E6_CN save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $E6_CN save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $E6_CN save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $E6_CN save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $E6_N save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $E6_CN save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $E6_unl save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $E6_unl save_ ####################### # Sample conditions # ####################### save_E6 _Saveframe_category sample_conditions _Details 'sample buffer: 20 mM sodium phosphate (pH 6.8), 50 mM NaCl, 2 mM DTT.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 296 . K pH 6.8 . pH pressure 1 . atm 'ionic strength' 50 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_E6Ndimer_shifts _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 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) not similar to the experimental sample tube' . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_E6Ndimer _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HCCH-TOCSY' '3D HCCH-COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $E6_N $E6_CN $E6_unl stop_ _Sample_conditions_label $E6 _Chem_shift_reference_set_label $E6Ndimer_shifts _Mol_system_component_name HPV_16_E6_1 _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 3 MET H H 8.35 0.02 1 2 1 3 MET HA H 4.29 0.02 1 3 1 3 MET HB2 H 1.84 0.02 2 4 1 3 MET HB3 H 1.79 0.02 2 5 1 3 MET HG2 H 2.38 0.02 2 6 1 3 MET HG3 H 2.27 0.02 2 7 1 3 MET HE H 2.00 0.02 1 8 1 3 MET CA C 56.13 0.30 1 9 1 3 MET CB C 33.43 0.30 1 10 1 3 MET CG C 32.03 0.30 1 11 1 3 MET CE C 17.03 0.30 1 12 1 3 MET N N 122.01 0.30 1 13 2 4 PHE H H 8.37 0.02 1 14 2 4 PHE HA H 4.62 0.02 1 15 2 4 PHE HB2 H 3.03 0.02 2 16 2 4 PHE HB3 H 2.95 0.02 2 17 2 4 PHE HD1 H 7.24 0.02 1 18 2 4 PHE HE1 H 7.30 0.02 1 19 2 4 PHE HZ H 7.18 0.02 1 20 2 4 PHE CA C 57.33 0.30 1 21 2 4 PHE CB C 39.43 0.30 1 22 2 4 PHE N N 122.31 0.30 1 23 3 5 GLN H H 8.25 0.02 1 24 3 5 GLN HA H 4.19 0.02 1 25 3 5 GLN HB2 H 1.98 0.02 2 26 3 5 GLN HB3 H 1.86 0.02 2 27 3 5 GLN HG2 H 2.23 0.02 1 28 3 5 GLN HE21 H 7.49 0.02 1 29 3 5 GLN HE22 H 6.80 0.02 1 30 3 5 GLN CA C 56.03 0.30 1 31 3 5 GLN CB C 29.93 0.30 1 32 3 5 GLN CG C 33.93 0.30 1 33 3 5 GLN N N 123.51 0.30 1 34 3 5 GLN NE2 N 114.51 0.30 1 35 4 6 ASP H H 8.41 0.02 1 36 4 6 ASP HA H 4.84 0.02 1 37 4 6 ASP HB2 H 2.75 0.02 2 38 4 6 ASP HB3 H 2.48 0.02 2 39 4 6 ASP CA C 52.03 0.30 1 40 4 6 ASP CB C 41.73 0.30 1 41 4 6 ASP N N 125.01 0.30 1 42 5 7 PRO HA H 4.12 0.02 1 43 5 7 PRO HB2 H 2.21 0.02 2 44 5 7 PRO HB3 H 1.88 0.02 2 45 5 7 PRO HG2 H 2.00 0.02 2 46 5 7 PRO HG3 H 1.96 0.02 2 47 5 7 PRO HD2 H 3.92 0.02 2 48 5 7 PRO HD3 H 3.79 0.02 2 49 5 7 PRO CA C 64.13 0.30 1 50 5 7 PRO CB C 32.33 0.30 1 51 5 7 PRO CG C 27.43 0.30 1 52 5 7 PRO CD C 51.13 0.30 1 53 6 8 GLN H H 8.43 0.02 1 54 6 8 GLN HA H 4.15 0.02 1 55 6 8 GLN HB2 H 2.05 0.02 2 56 6 8 GLN HB3 H 1.99 0.02 2 57 6 8 GLN HG2 H 2.31 0.02 1 58 6 8 GLN HE21 H 7.61 0.02 1 59 6 8 GLN HE22 H 6.82 0.02 1 60 6 8 GLN CA C 56.63 0.30 1 61 6 8 GLN CB C 29.33 0.30 1 62 6 8 GLN CG C 34.33 0.30 1 63 6 8 GLN N N 119.71 0.30 1 64 6 8 GLN NE2 N 114.71 0.30 1 65 7 9 GLU H H 7.94 0.02 1 66 7 9 GLU HA H 4.18 0.02 1 67 7 9 GLU HB2 H 2.02 0.02 2 68 7 9 GLU HB3 H 1.77 0.02 2 69 7 9 GLU HG2 H 2.17 0.02 2 70 7 9 GLU HG3 H 2.11 0.02 2 71 7 9 GLU CA C 56.13 0.30 1 72 7 9 GLU CB C 30.53 0.30 1 73 7 9 GLU CG C 36.23 0.30 1 74 7 9 GLU N N 122.11 0.30 1 75 8 10 ARG H H 7.67 0.02 1 76 8 10 ARG HA H 4.41 0.02 1 77 8 10 ARG HB2 H 1.48 0.02 2 78 8 10 ARG HB3 H 1.20 0.02 2 79 8 10 ARG HG2 H 1.25 0.02 1 80 8 10 ARG HD2 H 2.40 0.02 2 81 8 10 ARG HD3 H 2.29 0.02 2 82 8 10 ARG CA C 54.13 0.30 1 83 8 10 ARG CB C 29.33 0.30 1 84 8 10 ARG CG C 26.23 0.30 1 85 8 10 ARG CD C 43.13 0.30 1 86 8 10 ARG N N 123.41 0.30 1 87 9 11 PRO HA H 4.34 0.02 1 88 9 11 PRO HB2 H 2.15 0.02 2 89 9 11 PRO HB3 H 1.73 0.02 2 90 9 11 PRO HG2 H 1.91 0.02 1 91 9 11 PRO HD2 H 3.77 0.02 2 92 9 11 PRO HD3 H 3.45 0.02 2 93 9 11 PRO CA C 63.53 0.30 1 94 9 11 PRO CB C 32.63 0.30 1 95 9 11 PRO CG C 28.13 0.30 1 96 9 11 PRO CD C 50.63 0.30 1 97 10 12 ARG H H 8.70 0.02 1 98 10 12 ARG HA H 4.66 0.02 1 99 10 12 ARG HB2 H 2.06 0.02 2 100 10 12 ARG HB3 H 1.87 0.02 2 101 10 12 ARG HG2 H 1.86 0.02 2 102 10 12 ARG HG3 H 1.76 0.02 2 103 10 12 ARG HD2 H 3.25 0.02 1 104 10 12 ARG HE H 7.11 0.02 1 105 10 12 ARG CA C 56.83 0.30 1 106 10 12 ARG CB C 32.53 0.30 1 107 10 12 ARG CG C 28.03 0.30 1 108 10 12 ARG CD C 43.53 0.30 1 109 10 12 ARG N N 123.81 0.30 1 110 11 13 LYS H H 7.81 0.02 1 111 11 13 LYS HA H 5.05 0.02 1 112 11 13 LYS HB2 H 2.09 0.02 2 113 11 13 LYS HB3 H 2.03 0.02 2 114 11 13 LYS HG2 H 1.56 0.02 2 115 11 13 LYS HG3 H 1.34 0.02 2 116 11 13 LYS HD2 H 1.77 0.02 1 117 11 13 LYS HE2 H 2.91 0.02 2 118 11 13 LYS HE3 H 2.80 0.02 2 119 11 13 LYS CA C 53.23 0.30 1 120 11 13 LYS CB C 35.63 0.30 1 121 11 13 LYS CG C 25.03 0.30 1 122 11 13 LYS CD C 28.33 0.30 1 123 11 13 LYS CE C 43.13 0.30 1 124 11 13 LYS N N 118.31 0.30 1 125 12 14 LEU H H 10.21 0.02 1 126 12 14 LEU HA H 4.15 0.02 1 127 12 14 LEU HB2 H 1.86 0.02 2 128 12 14 LEU HB3 H 1.78 0.02 2 129 12 14 LEU HG H 1.60 0.02 1 130 12 14 LEU HD1 H 0.93 0.02 1 131 12 14 LEU HD2 H 0.84 0.02 1 132 12 14 LEU CA C 59.63 0.30 1 133 12 14 LEU CB C 40.53 0.30 1 134 12 14 LEU CG C 28.43 0.30 1 135 12 14 LEU CD1 C 26.63 0.30 1 136 12 14 LEU CD2 C 26.63 0.30 1 137 12 14 LEU N N 124.81 0.30 1 138 13 15 PRO HA H 4.17 0.02 1 139 13 15 PRO HB2 H 2.33 0.02 2 140 13 15 PRO HB3 H 1.84 0.02 2 141 13 15 PRO HG2 H 2.29 0.02 1 142 13 15 PRO HD2 H 3.76 0.02 2 143 13 15 PRO HD3 H 3.67 0.02 2 144 13 15 PRO CA C 67.33 0.30 1 145 13 15 PRO CB C 30.53 0.30 1 146 13 15 PRO CG C 29.23 0.30 1 147 13 15 PRO CD C 50.63 0.30 1 148 14 16 GLN H H 7.10 0.02 1 149 14 16 GLN HA H 4.16 0.02 1 150 14 16 GLN HB2 H 2.32 0.02 2 151 14 16 GLN HB3 H 2.06 0.02 2 152 14 16 GLN HG2 H 2.54 0.02 2 153 14 16 GLN HG3 H 2.48 0.02 2 154 14 16 GLN HE21 H 7.82 0.02 1 155 14 16 GLN HE22 H 6.94 0.02 1 156 14 16 GLN CA C 59.13 0.30 1 157 14 16 GLN CB C 28.63 0.30 1 158 14 16 GLN CG C 34.53 0.30 1 159 14 16 GLN N N 117.71 0.30 1 160 14 16 GLN NE2 N 115.11 0.30 1 161 15 17 LEU H H 8.02 0.02 1 162 15 17 LEU HA H 4.00 0.02 1 163 15 17 LEU HB2 H 2.05 0.02 2 164 15 17 LEU HB3 H 1.26 0.02 2 165 15 17 LEU HG H 0.65 0.02 1 166 15 17 LEU HD1 H 0.90 0.02 1 167 15 17 LEU HD2 H 0.89 0.02 1 168 15 17 LEU CA C 58.63 0.30 1 169 15 17 LEU CB C 42.03 0.30 1 170 15 17 LEU CG C 26.63 0.30 1 171 15 17 LEU CD1 C 23.33 0.30 1 172 15 17 LEU CD2 C 23.33 0.30 1 173 15 17 LEU N N 124.61 0.30 1 174 16 18 CYS H H 8.41 0.02 1 175 16 18 CYS HA H 3.73 0.02 1 176 16 18 CYS HB2 H 3.11 0.02 2 177 16 18 CYS HB3 H 2.67 0.02 2 178 16 18 CYS CA C 64.83 0.30 1 179 16 18 CYS CB C 26.23 0.30 1 180 16 18 CYS N N 117.21 0.30 1 181 17 19 THR H H 7.67 0.02 1 182 17 19 THR HA H 3.99 0.02 1 183 17 19 THR HB H 4.25 0.02 1 184 17 19 THR HG2 H 1.25 0.02 1 185 17 19 THR CA C 66.83 0.30 1 186 17 19 THR CB C 68.83 0.30 1 187 17 19 THR CG2 C 22.23 0.30 1 188 17 19 THR N N 117.71 0.30 1 189 18 20 GLU H H 7.98 0.02 1 190 18 20 GLU HA H 4.06 0.02 1 191 18 20 GLU HB2 H 2.23 0.02 2 192 18 20 GLU HB3 H 2.14 0.02 2 193 18 20 GLU HG2 H 2.37 0.02 2 194 18 20 GLU HG3 H 2.29 0.02 2 195 18 20 GLU CA C 59.83 0.30 1 196 18 20 GLU CB C 29.63 0.30 1 197 18 20 GLU CG C 36.43 0.30 1 198 18 20 GLU N N 125.41 0.30 1 199 19 21 LEU H H 7.99 0.02 1 200 19 21 LEU HA H 4.29 0.02 1 201 19 21 LEU HB2 H 1.62 0.02 2 202 19 21 LEU HB3 H 1.57 0.02 2 203 19 21 LEU HG H 1.78 0.02 1 204 19 21 LEU HD1 H 0.85 0.02 1 205 19 21 LEU HD2 H 0.79 0.02 1 206 19 21 LEU CA C 54.93 0.30 1 207 19 21 LEU CB C 42.23 0.30 1 208 19 21 LEU CG C 27.03 0.30 1 209 19 21 LEU CD1 C 22.33 0.30 1 210 19 21 LEU CD2 C 25.53 0.30 1 211 19 21 LEU N N 118.81 0.30 1 212 20 22 GLN H H 7.85 0.02 1 213 20 22 GLN HA H 3.94 0.02 1 214 20 22 GLN HB2 H 2.27 0.02 2 215 20 22 GLN HB3 H 2.16 0.02 2 216 20 22 GLN HG2 H 2.28 0.02 1 217 20 22 GLN HE21 H 7.60 0.02 1 218 20 22 GLN HE22 H 6.81 0.02 1 219 20 22 GLN CA C 56.63 0.30 1 220 20 22 GLN CB C 26.13 0.30 1 221 20 22 GLN CG C 34.43 0.30 1 222 20 22 GLN N N 118.31 0.30 1 223 20 22 GLN NE2 N 114.71 0.30 1 224 21 23 THR H H 8.21 0.02 1 225 21 23 THR HA H 4.92 0.02 1 226 21 23 THR HB H 3.86 0.02 1 227 21 23 THR HG2 H 1.10 0.02 1 228 21 23 THR CA C 58.73 0.30 1 229 21 23 THR CB C 70.33 0.30 1 230 21 23 THR CG2 C 19.53 0.30 1 231 21 23 THR N N 115.81 0.30 1 232 22 24 THR H H 8.62 0.02 1 233 22 24 THR HA H 4.86 0.02 1 234 22 24 THR HB H 4.45 0.02 1 235 22 24 THR HG2 H 1.26 0.02 1 236 22 24 THR CA C 59.83 0.30 1 237 22 24 THR CB C 74.03 0.30 1 238 22 24 THR CG2 C 21.03 0.30 1 239 22 24 THR N N 112.81 0.30 1 240 23 25 ILE H H 9.02 0.02 1 241 23 25 ILE HA H 3.66 0.02 1 242 23 25 ILE HB H 1.36 0.02 1 243 23 25 ILE HG12 H 1.05 0.02 2 244 23 25 ILE HG13 H 1.03 0.02 2 245 23 25 ILE HG2 H 0.31 0.02 1 246 23 25 ILE HD1 H 0.55 0.02 1 247 23 25 ILE CA C 62.73 0.30 1 248 23 25 ILE CB C 38.23 0.30 1 249 23 25 ILE CG1 C 28.93 0.30 1 250 23 25 ILE CG2 C 16.23 0.30 1 251 23 25 ILE CD1 C 15.03 0.30 1 252 23 25 ILE N N 124.31 0.30 1 253 24 26 HIS H H 6.87 0.02 1 254 24 26 HIS HA H 4.38 0.02 1 255 24 26 HIS HB2 H 3.19 0.02 2 256 24 26 HIS HB3 H 2.64 0.02 2 257 24 26 HIS HD2 H 7.14 0.02 1 258 24 26 HIS HE1 H 7.68 0.02 1 259 24 26 HIS CA C 56.43 0.30 1 260 24 26 HIS CB C 30.73 0.30 1 261 24 26 HIS N N 119.21 0.30 1 262 25 27 ASP H H 7.22 0.02 1 263 25 27 ASP HA H 4.75 0.02 1 264 25 27 ASP HB2 H 2.63 0.02 2 265 25 27 ASP HB3 H 2.45 0.02 2 266 25 27 ASP CA C 54.43 0.30 1 267 25 27 ASP CB C 44.33 0.30 1 268 25 27 ASP N N 116.51 0.30 1 269 26 28 ILE H H 7.69 0.02 1 270 26 28 ILE HA H 3.90 0.02 1 271 26 28 ILE HB H 1.80 0.02 1 272 26 28 ILE HG12 H 1.47 0.02 2 273 26 28 ILE HG13 H 0.84 0.02 2 274 26 28 ILE HG2 H 0.65 0.02 1 275 26 28 ILE HD1 H 0.63 0.02 1 276 26 28 ILE CA C 63.13 0.30 1 277 26 28 ILE CB C 37.93 0.30 1 278 26 28 ILE CG1 C 29.63 0.30 1 279 26 28 ILE CG2 C 16.33 0.30 1 280 26 28 ILE CD1 C 14.93 0.30 1 281 26 28 ILE N N 123.31 0.30 1 282 27 29 ILE H H 8.23 0.02 1 283 27 29 ILE HA H 4.36 0.02 1 284 27 29 ILE HB H 1.74 0.02 1 285 27 29 ILE HG12 H 1.48 0.02 2 286 27 29 ILE HG13 H 1.18 0.02 2 287 27 29 ILE HG2 H 0.66 0.02 1 288 27 29 ILE HD1 H 0.70 0.02 1 289 27 29 ILE CA C 58.83 0.30 1 290 27 29 ILE CB C 37.73 0.30 1 291 27 29 ILE CG1 C 26.53 0.30 1 292 27 29 ILE CG2 C 17.03 0.30 1 293 27 29 ILE CD1 C 11.43 0.30 1 294 27 29 ILE N N 130.91 0.30 1 295 28 30 LEU H H 8.45 0.02 1 296 28 30 LEU HA H 4.65 0.02 1 297 28 30 LEU HB2 H 1.09 0.02 2 298 28 30 LEU HB3 H 1.06 0.02 2 299 28 30 LEU HG H 1.19 0.02 1 300 28 30 LEU HD1 H 0.49 0.02 1 301 28 30 LEU HD2 H 0.44 0.02 1 302 28 30 LEU CA C 52.53 0.30 1 303 28 30 LEU CB C 48.33 0.30 1 304 28 30 LEU CG C 26.93 0.30 1 305 28 30 LEU CD1 C 23.03 0.30 1 306 28 30 LEU CD2 C 27.23 0.30 1 307 28 30 LEU N N 129.31 0.30 1 308 29 31 GLU H H 8.82 0.02 1 309 29 31 GLU HA H 4.66 0.02 1 310 29 31 GLU HB2 H 1.94 0.02 2 311 29 31 GLU HB3 H 1.56 0.02 2 312 29 31 GLU HG2 H 1.93 0.02 1 313 29 31 GLU CA C 53.73 0.30 1 314 29 31 GLU CB C 32.93 0.30 1 315 29 31 GLU CG C 36.53 0.30 1 316 29 31 GLU N N 121.81 0.30 1 317 30 32 CYS H H 8.24 0.02 1 318 30 32 CYS HA H 4.03 0.02 1 319 30 32 CYS HB2 H 3.44 0.02 2 320 30 32 CYS HB3 H 2.62 0.02 2 321 30 32 CYS CA C 58.23 0.30 1 322 30 32 CYS CB C 31.83 0.30 1 323 30 32 CYS N N 125.51 0.30 1 324 31 33 VAL H H 8.88 0.02 1 325 31 33 VAL HA H 3.08 0.02 1 326 31 33 VAL HB H 1.78 0.02 1 327 31 33 VAL HG1 H 0.28 0.02 1 328 31 33 VAL HG2 H 0.05 0.02 1 329 31 33 VAL CA C 64.33 0.30 1 330 31 33 VAL CB C 31.63 0.30 1 331 31 33 VAL CG1 C 21.93 0.30 1 332 31 33 VAL CG2 C 18.93 0.30 1 333 31 33 VAL N N 132.31 0.30 1 334 32 34 TYR H H 8.62 0.02 1 335 32 34 TYR HA H 4.45 0.02 1 336 32 34 TYR HB2 H 3.68 0.02 2 337 32 34 TYR HB3 H 3.10 0.02 2 338 32 34 TYR HD2 H 6.99 0.02 1 339 32 34 TYR HE2 H 6.52 0.02 1 340 32 34 TYR CA C 61.03 0.30 1 341 32 34 TYR CB C 40.03 0.30 1 342 32 34 TYR N N 124.21 0.30 1 343 33 35 CYS H H 8.09 0.02 1 344 33 35 CYS HA H 4.80 0.02 1 345 33 35 CYS HB2 H 3.23 0.02 2 346 33 35 CYS HB3 H 2.64 0.02 2 347 33 35 CYS CA C 59.33 0.30 1 348 33 35 CYS CB C 32.23 0.30 1 349 33 35 CYS N N 119.81 0.30 1 350 34 36 LYS H H 7.87 0.02 1 351 34 36 LYS HA H 4.16 0.02 1 352 34 36 LYS HB3 H 2.05 0.02 1 353 34 36 LYS HG2 H 1.27 0.02 2 354 34 36 LYS HG3 H 1.19 0.02 2 355 34 36 LYS HD2 H 1.59 0.02 2 356 34 36 LYS HD3 H 1.48 0.02 2 357 34 36 LYS HE2 H 2.74 0.02 1 358 34 36 LYS CA C 57.83 0.30 1 359 34 36 LYS CB C 29.23 0.30 1 360 34 36 LYS CG C 25.03 0.30 1 361 34 36 LYS CD C 28.33 0.30 1 362 34 36 LYS CE C 42.33 0.30 1 363 34 36 LYS N N 119.81 0.30 1 364 35 37 GLN H H 8.25 0.02 1 365 35 37 GLN HA H 4.37 0.02 1 366 35 37 GLN HB2 H 2.18 0.02 2 367 35 37 GLN HB3 H 2.02 0.02 2 368 35 37 GLN HG2 H 2.50 0.02 1 369 35 37 GLN HE21 H 7.62 0.02 1 370 35 37 GLN HE22 H 6.89 0.02 1 371 35 37 GLN CA C 55.43 0.30 1 372 35 37 GLN CB C 29.73 0.30 1 373 35 37 GLN CG C 35.03 0.30 1 374 35 37 GLN N N 120.61 0.30 1 375 35 37 GLN NE2 N 116.41 0.30 1 376 36 38 GLN H H 8.63 0.02 1 377 36 38 GLN HA H 4.36 0.02 1 378 36 38 GLN HB2 H 1.99 0.02 2 379 36 38 GLN HB3 H 1.80 0.02 2 380 36 38 GLN HG2 H 2.34 0.02 2 381 36 38 GLN HG3 H 2.24 0.02 2 382 36 38 GLN HE21 H 7.71 0.02 1 383 36 38 GLN HE22 H 6.86 0.02 1 384 36 38 GLN CA C 56.83 0.30 1 385 36 38 GLN CB C 29.43 0.30 1 386 36 38 GLN CG C 34.83 0.30 1 387 36 38 GLN N N 123.61 0.30 1 388 36 38 GLN NE2 N 114.41 0.30 1 389 37 39 LEU H H 8.83 0.02 1 390 37 39 LEU HA H 4.10 0.02 1 391 37 39 LEU HB2 H 1.78 0.02 2 392 37 39 LEU HB3 H 1.09 0.02 2 393 37 39 LEU HG H 1.42 0.02 1 394 37 39 LEU HD1 H 0.40 0.02 1 395 37 39 LEU HD2 H 0.36 0.02 1 396 37 39 LEU CA C 57.23 0.30 1 397 37 39 LEU CB C 42.13 0.30 1 398 37 39 LEU CG C 32.63 0.30 1 399 37 39 LEU CD1 C 23.43 0.30 1 400 37 39 LEU CD2 C 25.93 0.30 1 401 37 39 LEU N N 131.41 0.30 1 402 38 40 LEU H H 9.78 0.02 1 403 38 40 LEU HA H 4.29 0.02 1 404 38 40 LEU HB2 H 1.78 0.02 2 405 38 40 LEU HB3 H 1.56 0.02 2 406 38 40 LEU HG H 1.87 0.02 1 407 38 40 LEU HD1 H 0.95 0.02 1 408 38 40 LEU HD2 H 0.93 0.02 1 409 38 40 LEU CA C 54.33 0.30 1 410 38 40 LEU CB C 42.93 0.30 1 411 38 40 LEU CG C 27.53 0.30 1 412 38 40 LEU CD1 C 25.73 0.30 1 413 38 40 LEU CD2 C 22.53 0.30 1 414 38 40 LEU N N 126.41 0.30 1 415 39 41 ARG H H 8.88 0.02 1 416 39 41 ARG HA H 3.45 0.02 1 417 39 41 ARG HB2 H 1.98 0.02 2 418 39 41 ARG HB3 H 1.85 0.02 2 419 39 41 ARG HG2 H 1.93 0.02 2 420 39 41 ARG HG3 H 1.58 0.02 2 421 39 41 ARG HD2 H 3.03 0.02 1 422 39 41 ARG CA C 57.93 0.30 1 423 39 41 ARG CB C 27.03 0.30 1 424 39 41 ARG CG C 27.03 0.30 1 425 39 41 ARG CD C 43.33 0.30 1 426 39 41 ARG N N 126.61 0.30 1 427 40 42 ARG H H 8.59 0.02 1 428 40 42 ARG HA H 4.00 0.02 1 429 40 42 ARG HB2 H 1.98 0.02 2 430 40 42 ARG HB3 H 1.82 0.02 2 431 40 42 ARG HG2 H 1.59 0.02 1 432 40 42 ARG HD2 H 3.06 0.02 1 433 40 42 ARG CA C 58.53 0.30 1 434 40 42 ARG CB C 32.83 0.30 1 435 40 42 ARG CG C 27.03 0.30 1 436 40 42 ARG CD C 43.33 0.30 1 437 40 42 ARG N N 116.41 0.30 1 438 41 43 GLU H H 6.80 0.02 1 439 41 43 GLU HA H 4.26 0.02 1 440 41 43 GLU HB2 H 2.08 0.02 2 441 41 43 GLU HB3 H 1.88 0.02 2 442 41 43 GLU HG2 H 2.43 0.02 2 443 41 43 GLU HG3 H 2.33 0.02 2 444 41 43 GLU CA C 58.93 0.30 1 445 41 43 GLU CB C 30.53 0.30 1 446 41 43 GLU CG C 38.63 0.30 1 447 41 43 GLU N N 117.71 0.30 1 448 42 44 VAL H H 7.76 0.02 1 449 42 44 VAL HA H 3.18 0.02 1 450 42 44 VAL HB H 2.09 0.02 1 451 42 44 VAL HG1 H 0.74 0.02 1 452 42 44 VAL HG2 H 0.67 0.02 1 453 42 44 VAL CA C 67.53 0.30 1 454 42 44 VAL CB C 31.33 0.30 1 455 42 44 VAL CG1 C 23.43 0.30 1 456 42 44 VAL CG2 C 22.23 0.30 1 457 42 44 VAL N N 124.71 0.30 1 458 43 45 TYR H H 7.60 0.02 1 459 43 45 TYR HA H 4.19 0.02 1 460 43 45 TYR HB3 H 3.01 0.02 1 461 43 45 TYR HD1 H 6.75 0.02 1 462 43 45 TYR HE1 H 6.54 0.02 1 463 43 45 TYR CA C 59.13 0.30 1 464 43 45 TYR CB C 38.73 0.30 1 465 43 45 TYR N N 118.31 0.30 1 466 44 46 ASP H H 8.66 0.02 1 467 44 46 ASP HA H 4.71 0.02 1 468 44 46 ASP HB2 H 2.84 0.02 2 469 44 46 ASP HB3 H 2.71 0.02 2 470 44 46 ASP CA C 58.03 0.30 1 471 44 46 ASP CB C 40.83 0.30 1 472 44 46 ASP N N 120.91 0.30 1 473 45 47 PHE H H 8.25 0.02 1 474 45 47 PHE HA H 3.93 0.02 1 475 45 47 PHE HB2 H 3.33 0.02 2 476 45 47 PHE HB3 H 3.25 0.02 2 477 45 47 PHE HD1 H 7.22 0.02 1 478 45 47 PHE HE1 H 7.07 0.02 1 479 45 47 PHE HZ H 7.28 0.02 1 480 45 47 PHE CA C 62.63 0.30 1 481 45 47 PHE CB C 39.03 0.30 1 482 45 47 PHE N N 125.31 0.30 1 483 46 48 ALA H H 7.79 0.02 1 484 46 48 ALA HA H 4.50 0.02 1 485 46 48 ALA HB H 1.49 0.02 1 486 46 48 ALA CA C 54.13 0.30 1 487 46 48 ALA CB C 18.73 0.30 1 488 46 48 ALA N N 119.71 0.30 1 489 47 49 PHE H H 9.04 0.02 1 490 47 49 PHE HA H 4.55 0.02 1 491 47 49 PHE HB3 H 3.34 0.02 1 492 47 49 PHE HD1 H 7.28 0.02 1 493 47 49 PHE HE1 H 7.12 0.02 1 494 47 49 PHE HZ H 6.99 0.02 1 495 47 49 PHE CA C 60.53 0.30 1 496 47 49 PHE CB C 39.03 0.30 1 497 47 49 PHE N N 123.21 0.30 1 498 48 50 ARG H H 8.10 0.02 1 499 48 50 ARG HA H 4.05 0.02 1 500 48 50 ARG HB2 H 2.00 0.02 2 501 48 50 ARG HB3 H 1.67 0.02 2 502 48 50 ARG HG2 H 1.98 0.02 2 503 48 50 ARG HG3 H 1.69 0.02 2 504 48 50 ARG HD2 H 3.06 0.02 2 505 48 50 ARG HD3 H 2.98 0.02 2 506 48 50 ARG CA C 57.13 0.30 1 507 48 50 ARG CB C 31.03 0.30 1 508 48 50 ARG CG C 28.63 0.30 1 509 48 50 ARG CD C 44.13 0.30 1 510 48 50 ARG N N 119.81 0.30 1 511 49 51 ASP H H 8.01 0.02 1 512 49 51 ASP HA H 4.45 0.02 1 513 49 51 ASP HB2 H 3.14 0.02 2 514 49 51 ASP HB3 H 2.20 0.02 2 515 49 51 ASP CA C 54.53 0.30 1 516 49 51 ASP CB C 39.93 0.30 1 517 49 51 ASP N N 120.91 0.30 1 518 50 52 LEU H H 6.72 0.02 1 519 50 52 LEU HA H 4.17 0.02 1 520 50 52 LEU HB2 H 0.71 0.02 2 521 50 52 LEU HB3 H -0.11 0.02 2 522 50 52 LEU HG H 1.17 0.02 1 523 50 52 LEU HD1 H 0.65 0.02 1 524 50 52 LEU HD2 H 0.53 0.02 1 525 50 52 LEU CA C 54.23 0.30 1 526 50 52 LEU CB C 41.23 0.30 1 527 50 52 LEU CG C 26.73 0.30 1 528 50 52 LEU CD1 C 22.23 0.30 1 529 50 52 LEU CD2 C 26.63 0.30 1 530 50 52 LEU N N 118.51 0.30 1 531 51 53 CYS H H 8.03 0.02 1 532 51 53 CYS HA H 4.91 0.02 1 533 51 53 CYS HB2 H 3.02 0.02 2 534 51 53 CYS HB3 H 2.87 0.02 2 535 51 53 CYS CA C 58.73 0.30 1 536 51 53 CYS CB C 28.73 0.30 1 537 51 53 CYS N N 117.41 0.30 1 538 52 54 ILE H H 8.45 0.02 1 539 52 54 ILE HA H 3.99 0.02 1 540 52 54 ILE HB H 1.76 0.02 1 541 52 54 ILE HG12 H 1.49 0.02 2 542 52 54 ILE HG13 H 1.14 0.02 2 543 52 54 ILE HG2 H 0.37 0.02 1 544 52 54 ILE HD1 H 0.47 0.02 1 545 52 54 ILE CA C 59.93 0.30 1 546 52 54 ILE CB C 37.73 0.30 1 547 52 54 ILE CG1 C 26.53 0.30 1 548 52 54 ILE CG2 C 17.63 0.30 1 549 52 54 ILE CD1 C 11.13 0.30 1 550 52 54 ILE N N 125.11 0.30 1 551 53 55 VAL H H 8.12 0.02 1 552 53 55 VAL HA H 4.35 0.02 1 553 53 55 VAL HB H 1.72 0.02 1 554 53 55 VAL HG1 H 0.79 0.02 1 555 53 55 VAL HG2 H 0.80 0.02 1 556 53 55 VAL CA C 60.63 0.30 1 557 53 55 VAL CB C 34.23 0.30 1 558 53 55 VAL CG1 C 22.13 0.30 1 559 53 55 VAL CG2 C 20.23 0.30 1 560 53 55 VAL N N 127.01 0.30 1 561 54 56 TYR H H 8.71 0.02 1 562 54 56 TYR HA H 5.38 0.02 1 563 54 56 TYR HB2 H 2.71 0.02 2 564 54 56 TYR HB3 H 2.52 0.02 2 565 54 56 TYR HD2 H 6.64 0.02 1 566 54 56 TYR HE2 H 6.46 0.02 1 567 54 56 TYR CA C 57.43 0.30 1 568 54 56 TYR CB C 41.03 0.30 1 569 54 56 TYR N N 125.01 0.30 1 570 55 57 ARG H H 8.86 0.02 1 571 55 57 ARG HA H 4.63 0.02 1 572 55 57 ARG HB2 H 1.75 0.02 2 573 55 57 ARG HB3 H 1.62 0.02 2 574 55 57 ARG HG2 H 1.39 0.02 2 575 55 57 ARG HG3 H 1.30 0.02 2 576 55 57 ARG HD2 H 2.91 0.02 1 577 55 57 ARG CA C 55.33 0.30 1 578 55 57 ARG CB C 32.83 0.30 1 579 55 57 ARG CG C 26.93 0.30 1 580 55 57 ARG CD C 43.23 0.30 1 581 55 57 ARG N N 123.81 0.30 1 582 56 58 ASP H H 9.63 0.02 1 583 56 58 ASP HA H 4.30 0.02 1 584 56 58 ASP HB2 H 2.95 0.02 2 585 56 58 ASP HB3 H 2.75 0.02 2 586 56 58 ASP CA C 55.73 0.30 1 587 56 58 ASP CB C 40.13 0.30 1 588 56 58 ASP N N 129.11 0.30 1 589 57 59 GLY H H 8.71 0.02 1 590 57 59 GLY HA2 H 4.18 0.02 2 591 57 59 GLY HA3 H 3.54 0.02 2 592 57 59 GLY CA C 45.63 0.30 1 593 57 59 GLY N N 104.51 0.30 1 594 58 60 ASN H H 8.13 0.02 1 595 58 60 ASN HA H 5.38 0.02 1 596 58 60 ASN HB2 H 2.78 0.02 2 597 58 60 ASN HB3 H 2.65 0.02 2 598 58 60 ASN HD21 H 7.18 0.02 1 599 58 60 ASN HD22 H 6.96 0.02 1 600 58 60 ASN CA C 50.33 0.30 1 601 58 60 ASN CB C 40.43 0.30 1 602 58 60 ASN N N 122.11 0.30 1 603 58 60 ASN ND2 N 116.41 0.30 1 604 59 61 PRO HA H 3.77 0.02 1 605 59 61 PRO HB2 H 1.56 0.02 2 606 59 61 PRO HB3 H 1.16 0.02 2 607 59 61 PRO HG2 H 1.56 0.02 2 608 59 61 PRO HG3 H 1.89 0.02 2 609 59 61 PRO HD2 H 3.79 0.02 2 610 59 61 PRO HD3 H 3.75 0.02 2 611 59 61 PRO CA C 62.03 0.30 1 612 59 61 PRO CB C 33.43 0.30 1 613 59 61 PRO CG C 26.43 0.30 1 614 59 61 PRO CD C 50.63 0.30 1 615 60 62 TYR H H 8.58 0.02 1 616 60 62 TYR HA H 4.35 0.02 1 617 60 62 TYR HB2 H 3.10 0.02 2 618 60 62 TYR HB3 H 2.51 0.02 2 619 60 62 TYR HD2 H 6.89 0.02 1 620 60 62 TYR HE2 H 6.83 0.02 1 621 60 62 TYR CA C 58.13 0.30 1 622 60 62 TYR CB C 43.43 0.30 1 623 60 62 TYR N N 119.91 0.30 1 624 61 63 ALA H H 7.98 0.02 1 625 61 63 ALA HA H 4.38 0.02 1 626 61 63 ALA HB H 0.12 0.02 1 627 61 63 ALA CA C 49.33 0.30 1 628 61 63 ALA CB C 20.23 0.30 1 629 61 63 ALA N N 123.71 0.30 1 630 62 64 VAL H H 6.33 0.02 1 631 62 64 VAL HA H 5.48 0.02 1 632 62 64 VAL HB H 2.02 0.02 1 633 62 64 VAL HG1 H 1.33 0.02 1 634 62 64 VAL HG2 H 1.11 0.02 1 635 62 64 VAL CA C 61.33 0.30 1 636 62 64 VAL CB C 36.23 0.30 1 637 62 64 VAL CG1 C 22.53 0.30 1 638 62 64 VAL CG2 C 21.73 0.30 1 639 62 64 VAL N N 120.61 0.30 1 640 63 65 CYS H H 9.42 0.02 1 641 63 65 CYS HA H 4.56 0.02 1 642 63 65 CYS HB2 H 3.78 0.02 2 643 63 65 CYS HB3 H 2.63 0.02 2 644 63 65 CYS CA C 58.43 0.30 1 645 63 65 CYS CB C 31.03 0.30 1 646 63 65 CYS N N 130.31 0.30 1 647 64 66 ASP H H 9.04 0.02 1 648 64 66 ASP HA H 4.41 0.02 1 649 64 66 ASP HB2 H 2.96 0.02 2 650 64 66 ASP HB3 H 2.64 0.02 2 651 64 66 ASP CA C 58.43 0.30 1 652 64 66 ASP CB C 42.53 0.30 1 653 64 66 ASP N N 121.11 0.30 1 654 65 67 LYS H H 8.33 0.02 1 655 65 67 LYS HA H 3.99 0.02 1 656 65 67 LYS HB2 H 2.02 0.02 2 657 65 67 LYS HB3 H 1.96 0.02 2 658 65 67 LYS HG2 H 1.64 0.02 2 659 65 67 LYS HG3 H 1.44 0.02 2 660 65 67 LYS HD2 H 1.69 0.02 1 661 65 67 LYS HE2 H 3.00 0.02 1 662 65 67 LYS CA C 60.13 0.30 1 663 65 67 LYS CB C 32.83 0.30 1 664 65 67 LYS CG C 25.43 0.30 1 665 65 67 LYS CD C 29.43 0.30 1 666 65 67 LYS CE C 42.23 0.30 1 667 65 67 LYS N N 121.91 0.30 1 668 66 68 CYS H H 8.69 0.02 1 669 66 68 CYS HA H 4.11 0.02 1 670 66 68 CYS HB2 H 3.19 0.02 2 671 66 68 CYS HB3 H 3.09 0.02 2 672 66 68 CYS CA C 63.73 0.30 1 673 66 68 CYS CB C 30.63 0.30 1 674 66 68 CYS N N 125.51 0.30 1 675 67 69 LEU H H 8.46 0.02 1 676 67 69 LEU HA H 4.03 0.02 1 677 67 69 LEU HB2 H 1.93 0.02 2 678 67 69 LEU HB3 H 1.59 0.02 2 679 67 69 LEU HG H 1.74 0.02 1 680 67 69 LEU HD1 H 0.87 0.02 1 681 67 69 LEU HD2 H 0.81 0.02 1 682 67 69 LEU CA C 58.63 0.30 1 683 67 69 LEU CB C 42.23 0.30 1 684 67 69 LEU CG C 27.03 0.30 1 685 67 69 LEU CD1 C 25.13 0.30 1 686 67 69 LEU CD2 C 24.53 0.30 1 687 67 69 LEU N N 125.11 0.30 1 688 68 70 LYS H H 7.83 0.02 1 689 68 70 LYS HA H 3.98 0.02 1 690 68 70 LYS HB3 H 1.72 0.02 1 691 68 70 LYS HG2 H 1.19 0.02 1 692 68 70 LYS HD2 H 1.53 0.02 1 693 68 70 LYS HE2 H 2.85 0.02 1 694 68 70 LYS CA C 59.03 0.30 1 695 68 70 LYS CB C 32.23 0.30 1 696 68 70 LYS CG C 25.13 0.30 1 697 68 70 LYS CD C 29.23 0.30 1 698 68 70 LYS CE C 42.23 0.30 1 699 68 70 LYS N N 119.21 0.30 1 700 69 71 PHE H H 7.81 0.02 1 701 69 71 PHE HA H 4.27 0.02 1 702 69 71 PHE HB2 H 2.75 0.02 2 703 69 71 PHE HB3 H 2.73 0.02 2 704 69 71 PHE HD1 H 6.56 0.02 1 705 69 71 PHE HE1 H 7.10 0.02 1 706 69 71 PHE HZ H 7.14 0.02 1 707 69 71 PHE CA C 60.13 0.30 1 708 69 71 PHE CB C 39.43 0.30 1 709 69 71 PHE N N 121.71 0.30 1 710 70 72 TYR H H 8.27 0.02 1 711 70 72 TYR HA H 4.28 0.02 1 712 70 72 TYR HB2 H 3.10 0.02 2 713 70 72 TYR HB3 H 2.76 0.02 2 714 70 72 TYR HD2 H 6.99 0.02 1 715 70 72 TYR HE2 H 6.63 0.02 1 716 70 72 TYR CA C 60.13 0.30 1 717 70 72 TYR CB C 40.43 0.30 1 718 70 72 TYR N N 120.11 0.30 1 719 71 73 SER H H 7.88 0.02 1 720 71 73 SER HA H 4.32 0.02 1 721 71 73 SER HB2 H 3.94 0.02 1 722 71 73 SER CA C 60.13 0.30 1 723 71 73 SER CB C 63.63 0.30 1 724 71 73 SER N N 117.21 0.30 1 725 72 74 LYS H H 7.80 0.02 1 726 72 74 LYS HA H 4.26 0.02 1 727 72 74 LYS HB2 H 1.86 0.02 2 728 72 74 LYS HB3 H 1.75 0.02 2 729 72 74 LYS HG2 H 1.42 0.02 2 730 72 74 LYS HG3 H 1.36 0.02 2 731 72 74 LYS HD2 H 1.61 0.02 1 732 72 74 LYS HE2 H 2.92 0.02 1 733 72 74 LYS CA C 56.93 0.30 1 734 72 74 LYS CB C 32.63 0.30 1 735 72 74 LYS CG C 24.93 0.30 1 736 72 74 LYS CD C 29.13 0.30 1 737 72 74 LYS CE C 42.33 0.30 1 738 72 74 LYS N N 122.81 0.30 1 739 73 75 ILE H H 7.76 0.02 1 740 73 75 ILE HA H 4.10 0.02 1 741 73 75 ILE HB H 1.88 0.02 1 742 73 75 ILE HG12 H 1.40 0.02 2 743 73 75 ILE HG13 H 1.12 0.02 2 744 73 75 ILE HG2 H 0.85 0.02 1 745 73 75 ILE HD1 H 0.77 0.02 1 746 73 75 ILE CA C 61.93 0.30 1 747 73 75 ILE CB C 38.63 0.30 1 748 73 75 ILE CG1 C 27.63 0.30 1 749 73 75 ILE CG2 C 17.83 0.30 1 750 73 75 ILE CD1 C 13.43 0.30 1 751 73 75 ILE N N 121.61 0.30 1 752 74 76 SER H H 8.16 0.02 1 753 74 76 SER HA H 4.30 0.02 1 754 74 76 SER HB2 H 3.85 0.02 2 755 74 76 SER HB3 H 3.77 0.02 2 756 74 76 SER CA C 59.33 0.30 1 757 74 76 SER CB C 63.93 0.30 1 758 74 76 SER N N 120.31 0.30 1 759 75 77 GLU H H 8.25 0.02 1 760 75 77 GLU HA H 4.18 0.02 1 761 75 77 GLU HB2 H 1.94 0.02 2 762 75 77 GLU HB3 H 1.87 0.02 2 763 75 77 GLU HG2 H 2.13 0.02 2 764 75 77 GLU HG3 H 2.16 0.02 2 765 75 77 GLU CA C 57.33 0.30 1 766 75 77 GLU CB C 30.13 0.30 1 767 75 77 GLU CG C 36.43 0.30 1 768 75 77 GLU N N 123.81 0.30 1 769 76 78 TYR H H 8.00 0.02 1 770 76 78 TYR HA H 4.46 0.02 1 771 76 78 TYR HB2 H 2.95 0.02 2 772 76 78 TYR HB3 H 2.92 0.02 2 773 76 78 TYR HD1 H 7.00 0.02 1 774 76 78 TYR HE1 H 6.74 0.02 1 775 76 78 TYR CA C 58.13 0.30 1 776 76 78 TYR CB C 38.73 0.30 1 777 76 78 TYR N N 122.31 0.30 1 778 77 79 ARG H H 7.90 0.02 1 779 77 79 ARG HA H 4.19 0.02 1 780 77 79 ARG HB3 H 1.59 0.02 1 781 77 79 ARG HG2 H 1.39 0.02 1 782 77 79 ARG HD2 H 3.07 0.02 1 783 77 79 ARG CA C 56.03 0.30 1 784 77 79 ARG CB C 31.03 0.30 1 785 77 79 ARG CG C 27.03 0.30 1 786 77 79 ARG CD C 43.43 0.30 1 787 77 79 ARG N N 124.51 0.30 1 788 78 80 HIS H H 8.13 0.02 1 789 78 80 HIS HA H 4.51 0.02 1 790 78 80 HIS HB2 H 3.01 0.02 2 791 78 80 HIS HB3 H 2.94 0.02 2 792 78 80 HIS HD2 H 6.95 0.02 1 793 78 80 HIS HE1 H 7.91 0.02 1 794 78 80 HIS CA C 56.33 0.30 1 795 78 80 HIS CB C 30.73 0.30 1 796 78 80 HIS N N 122.11 0.30 1 797 79 81 TYR H H 8.01 0.02 1 798 79 81 TYR HA H 4.58 0.02 1 799 79 81 TYR HB2 H 3.07 0.02 2 800 79 81 TYR HB3 H 2.87 0.02 2 801 79 81 TYR HD1 H 7.06 0.02 1 802 79 81 TYR HE1 H 6.77 0.02 1 803 79 81 TYR CA C 57.93 0.30 1 804 79 81 TYR CB C 39.13 0.30 1 805 79 81 TYR N N 123.61 0.30 1 806 80 82 SER H H 7.84 0.02 1 807 80 82 SER HA H 4.19 0.02 1 808 80 82 SER HB2 H 3.80 0.02 1 809 80 82 SER CA C 60.23 0.30 1 810 80 82 SER CB C 65.13 0.30 1 811 80 82 SER N N 124.41 0.30 1 stop_ save_