data_17967 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the monomeric N-terminal domain of HPV16 E6 oncoprotein ; _BMRB_accession_number 17967 _BMRB_flat_file_name bmr17967.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 solution structure of the monomeric N-terminal zinc-binding domain of HPV16 E6' 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" 472 "13C chemical shifts" 264 "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 17968 'N-terminal domain dimer of HPV16 E6' 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 'N-terminal domain of HPV16 E6 oncoprotein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'N-terminal domain of HPV16 E6 oncoprotein' $E6 'ZINC ION' $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_E6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common E6 _Molecular_mass 9898.498 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; GAMFQDPQERPRKLPQLCTE LQTTIHDIILECVYCKQQLL RREVYDFARRDLCIVYRDGN PYAVCDKCLKFYSKISEYRH YSYS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 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 ARG 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 83 81 TYR 84 82 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 17968 HPV16_E6 97.62 82 98.78 98.78 4.89e-51 PDB 2LJX "Structure Of The Monomeric N-Terminal Domain Of Hpv16 E6 Oncoprotein" 100.00 84 100.00 100.00 8.74e-54 PDB 2LJY "Haddock Model Structure Of The N-Terminal Domain Dimer Of Hpv16 E6" 100.00 84 98.81 98.81 1.16e-52 PDB 4GIZ "Crystal Structure Of Full-length Human Papillomavirus Oncoprotein E6 In Complex With Lxxll Peptide Of Ubiquitin Ligase E6ap At " 96.43 142 100.00 100.00 1.63e-50 DBJ BAN15903 "early protein E6 [Human papillomavirus type 16]" 98.81 158 97.59 97.59 1.04e-49 DBJ BAN15905 "early protein E6 [Human papillomavirus type 16]" 98.81 158 97.59 97.59 1.04e-49 DBJ BAN15906 "early protein E6 [Human papillomavirus type 16]" 98.81 158 97.59 97.59 1.04e-49 DBJ BAN15907 "early protein E6 [Human papillomavirus type 16]" 98.81 158 97.59 97.59 1.04e-49 DBJ BAN15908 "early protein E6 [Human papillomavirus type 16]" 98.81 158 97.59 97.59 1.16e-49 EMBL CAB45104 "E6 protein [Human papillomavirus type 16]" 97.62 151 97.56 97.56 6.84e-49 EMBL CAB45106 "E6 protein [Human papillomavirus type 16]" 97.62 151 97.56 97.56 5.88e-49 EMBL CAB45112 "E6 protein [Human papillomavirus type 16]" 97.62 151 97.56 97.56 6.41e-49 EMBL CAB45114 "E6 protein [Human papillomavirus type 16]" 97.62 151 97.56 97.56 6.84e-49 EMBL CAB45124 "E6 protein [Human papillomavirus type 16]" 97.62 151 97.56 97.56 6.84e-49 GB AAA46939 "transforming protein [Human papillomavirus type 16]" 98.81 158 97.59 97.59 1.04e-49 GB AAA91658 "early transforming protein E6 [Human papillomavirus]" 97.62 151 97.56 97.56 6.84e-49 GB AAA91668 "early transforming protein E6 [Human papillomavirus]" 97.62 151 97.56 97.56 6.84e-49 GB AAA91670 "early transforming protein E6 [Human papillomavirus]" 97.62 151 97.56 97.56 6.84e-49 GB AAA91673 "early transforming protein E6 [Human papillomavirus]" 97.62 151 97.56 97.56 6.84e-49 REF NP_041325 "transforming protein [Human papillomavirus type 16]" 98.81 158 97.59 97.59 1.04e-49 SP P03126 "RecName: Full=Protein E6" 98.81 158 97.59 97.59 1.04e-49 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 Thu Oct 13 11:43:31 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 . _Sequence_homology_query_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single coordination 'N-terminal domain of HPV16 E6 oncoprotein' 32 CYS SG 'ZINC ION' 1 ZN ZN single coordination 'N-terminal domain of HPV16 E6 oncoprotein' 35 CYS SG 'ZINC ION' 1 ZN ZN single coordination 'N-terminal domain of HPV16 E6 oncoprotein' 65 CYS SG 'ZINC ION' 1 ZN ZN single coordination 'N-terminal domain of HPV16 E6 oncoprotein' 68 CYS SG 'ZINC ION' 1 ZN ZN stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _ICTVdb_decimal_code _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $E6 'HPV 16' Viruses 333760 . Alphapapillomavirus 'Human papillomavirus 16' . 'type 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 $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 $E6 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' DTT 2 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 $E6 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % '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 $E6 1 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % '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_ATNOS-CANDID _Saveframe_category software _Name ATNOS-CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' 'automatic noe assignment' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' 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 800 _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_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $E6_CN save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $E6_CN save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $E6_CN save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $E6_N save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $E6_CN save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $E6_unl save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $E6_unl save_ ####################### # Sample conditions # ####################### save_E6_conditions _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_E6N_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_E6N _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 HBHA(CO)NH' '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_conditions _Chem_shift_reference_set_label $E6N_shifts _Mol_system_component_name 'N-terminal domain of HPV16 E6 oncoprotein' _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 HA3 H 3.77 0.02 1 2 -1 1 GLY CA C 43.63 0.30 1 3 0 2 ALA HA H 4.29 0.02 1 4 0 2 ALA HB H 1.30 0.02 1 5 0 2 ALA CA C 52.53 0.30 1 6 0 2 ALA CB C 19.73 0.30 1 7 1 3 MET H H 8.37 0.02 1 8 1 3 MET HA H 4.30 0.02 1 9 1 3 MET HB2 H 1.85 0.02 2 10 1 3 MET HB3 H 1.79 0.02 2 11 1 3 MET HG2 H 2.39 0.02 2 12 1 3 MET HG3 H 2.28 0.02 2 13 1 3 MET HE H 2.01 0.02 1 14 1 3 MET CA C 56.03 0.30 1 15 1 3 MET CB C 33.43 0.30 1 16 1 3 MET CG C 32.03 0.30 1 17 1 3 MET CE C 17.03 0.30 1 18 1 3 MET N N 122.21 0.30 1 19 2 4 PHE H H 8.37 0.02 1 20 2 4 PHE HA H 4.63 0.02 1 21 2 4 PHE HB2 H 3.03 0.02 2 22 2 4 PHE HB3 H 2.95 0.02 2 23 2 4 PHE HD1 H 7.24 0.02 1 24 2 4 PHE HE1 H 7.30 0.02 1 25 2 4 PHE HZ H 7.17 0.02 1 26 2 4 PHE CA C 57.33 0.30 1 27 2 4 PHE CB C 39.43 0.30 1 28 2 4 PHE N N 122.31 0.30 1 29 3 5 GLN H H 8.26 0.02 1 30 3 5 GLN HA H 4.18 0.02 1 31 3 5 GLN HB2 H 1.99 0.02 2 32 3 5 GLN HB3 H 1.87 0.02 2 33 3 5 GLN HG2 H 2.24 0.02 1 34 3 5 GLN HE21 H 7.50 0.02 1 35 3 5 GLN HE22 H 6.81 0.02 1 36 3 5 GLN CA C 56.13 0.30 1 37 3 5 GLN CB C 29.93 0.30 1 38 3 5 GLN CG C 33.93 0.30 1 39 3 5 GLN N N 123.51 0.30 1 40 3 5 GLN NE2 N 114.51 0.30 1 41 4 6 ASP H H 8.42 0.02 1 42 4 6 ASP HA H 4.79 0.02 1 43 4 6 ASP HB2 H 2.76 0.02 2 44 4 6 ASP HB3 H 2.49 0.02 2 45 4 6 ASP CA C 51.93 0.30 1 46 4 6 ASP CB C 41.73 0.30 1 47 4 6 ASP N N 125.01 0.30 1 48 5 7 PRO HA H 4.12 0.02 1 49 5 7 PRO HB2 H 2.22 0.02 2 50 5 7 PRO HB3 H 1.89 0.02 2 51 5 7 PRO HG2 H 2.00 0.02 2 52 5 7 PRO HG3 H 1.97 0.02 2 53 5 7 PRO HD2 H 3.93 0.02 2 54 5 7 PRO HD3 H 3.80 0.02 2 55 5 7 PRO CA C 64.03 0.30 1 56 5 7 PRO CB C 32.33 0.30 1 57 5 7 PRO CG C 27.43 0.30 1 58 5 7 PRO CD C 51.13 0.30 1 59 6 8 GLN H H 8.43 0.02 1 60 6 8 GLN HA H 4.16 0.02 1 61 6 8 GLN HB2 H 2.06 0.02 2 62 6 8 GLN HB3 H 2.00 0.02 2 63 6 8 GLN HG2 H 2.33 0.02 1 64 6 8 GLN HE21 H 7.63 0.02 1 65 6 8 GLN HE22 H 6.83 0.02 1 66 6 8 GLN CA C 56.63 0.30 1 67 6 8 GLN CB C 29.33 0.30 1 68 6 8 GLN CG C 34.33 0.30 1 69 6 8 GLN N N 119.71 0.30 1 70 6 8 GLN NE2 N 114.81 0.30 1 71 7 9 GLU H H 7.94 0.02 1 72 7 9 GLU HA H 4.20 0.02 1 73 7 9 GLU HB2 H 2.02 0.02 2 74 7 9 GLU HB3 H 1.78 0.02 2 75 7 9 GLU HG2 H 2.17 0.02 2 76 7 9 GLU HG3 H 2.11 0.02 2 77 7 9 GLU CA C 56.03 0.30 1 78 7 9 GLU CB C 30.53 0.30 1 79 7 9 GLU CG C 36.23 0.30 1 80 7 9 GLU N N 122.11 0.30 1 81 8 10 ARG H H 7.66 0.02 1 82 8 10 ARG HA H 4.40 0.02 1 83 8 10 ARG HB2 H 1.51 0.02 2 84 8 10 ARG HB3 H 1.21 0.02 2 85 8 10 ARG HG2 H 1.27 0.02 1 86 8 10 ARG HD2 H 2.39 0.02 2 87 8 10 ARG HD3 H 2.28 0.02 2 88 8 10 ARG CA C 54.13 0.30 1 89 8 10 ARG CB C 29.33 0.30 1 90 8 10 ARG CG C 26.23 0.30 1 91 8 10 ARG CD C 43.13 0.30 1 92 8 10 ARG N N 123.41 0.30 1 93 9 11 PRO HA H 4.35 0.02 1 94 9 11 PRO HB2 H 2.15 0.02 2 95 9 11 PRO HB3 H 1.74 0.02 2 96 9 11 PRO HG2 H 1.90 0.02 1 97 9 11 PRO HD2 H 3.78 0.02 2 98 9 11 PRO HD3 H 3.47 0.02 2 99 9 11 PRO CA C 63.53 0.30 1 100 9 11 PRO CB C 32.63 0.30 1 101 9 11 PRO CG C 28.13 0.30 1 102 9 11 PRO CD C 50.63 0.30 1 103 10 12 ARG H H 8.71 0.02 1 104 10 12 ARG HA H 4.67 0.02 1 105 10 12 ARG HB2 H 2.06 0.02 2 106 10 12 ARG HB3 H 1.89 0.02 2 107 10 12 ARG HG2 H 1.87 0.02 2 108 10 12 ARG HG3 H 1.77 0.02 2 109 10 12 ARG HD2 H 3.26 0.02 1 110 10 12 ARG CA C 56.83 0.30 1 111 10 12 ARG CB C 32.53 0.30 1 112 10 12 ARG CG C 27.93 0.30 1 113 10 12 ARG CD C 43.53 0.30 1 114 10 12 ARG N N 123.81 0.30 1 115 11 13 LYS H H 7.80 0.02 1 116 11 13 LYS HA H 5.05 0.02 1 117 11 13 LYS HB2 H 2.10 0.02 2 118 11 13 LYS HB3 H 2.04 0.02 2 119 11 13 LYS HG2 H 1.57 0.02 2 120 11 13 LYS HG3 H 1.29 0.02 2 121 11 13 LYS HD2 H 1.77 0.02 1 122 11 13 LYS HE2 H 2.92 0.02 2 123 11 13 LYS HE3 H 2.82 0.02 2 124 11 13 LYS CA C 53.33 0.30 1 125 11 13 LYS CB C 35.43 0.30 1 126 11 13 LYS CG C 25.03 0.30 1 127 11 13 LYS CD C 28.33 0.30 1 128 11 13 LYS CE C 43.13 0.30 1 129 11 13 LYS N N 118.41 0.30 1 130 12 14 LEU H H 10.21 0.02 1 131 12 14 LEU HA H 4.17 0.02 1 132 12 14 LEU HB2 H 1.86 0.02 2 133 12 14 LEU HB3 H 1.84 0.02 2 134 12 14 LEU HG H 1.62 0.02 1 135 12 14 LEU HD1 H 0.96 0.02 1 136 12 14 LEU HD2 H 0.91 0.02 1 137 12 14 LEU CA C 59.73 0.30 1 138 12 14 LEU CB C 40.53 0.30 1 139 12 14 LEU CG C 28.43 0.30 1 140 12 14 LEU CD1 C 26.63 0.30 1 141 12 14 LEU CD2 C 26.93 0.30 1 142 12 14 LEU N N 125.01 0.30 1 143 13 15 PRO HA H 4.22 0.02 1 144 13 15 PRO HB2 H 2.40 0.02 2 145 13 15 PRO HB3 H 1.87 0.02 2 146 13 15 PRO HG2 H 2.27 0.02 1 147 13 15 PRO HD2 H 3.79 0.02 2 148 13 15 PRO HD3 H 3.71 0.02 2 149 13 15 PRO CA C 67.23 0.30 1 150 13 15 PRO CB C 30.73 0.30 1 151 13 15 PRO CG C 29.23 0.30 1 152 13 15 PRO CD C 50.63 0.30 1 153 14 16 GLN H H 7.11 0.02 1 154 14 16 GLN HA H 4.19 0.02 1 155 14 16 GLN HB2 H 2.34 0.02 2 156 14 16 GLN HB3 H 2.08 0.02 2 157 14 16 GLN HG2 H 2.55 0.02 2 158 14 16 GLN HG3 H 2.49 0.02 2 159 14 16 GLN HE21 H 7.86 0.02 1 160 14 16 GLN HE22 H 6.94 0.02 1 161 14 16 GLN CA C 59.03 0.30 1 162 14 16 GLN CB C 28.63 0.30 1 163 14 16 GLN CG C 34.53 0.30 1 164 14 16 GLN N N 117.81 0.30 1 165 14 16 GLN NE2 N 115.11 0.30 1 166 15 17 LEU H H 8.01 0.02 1 167 15 17 LEU HA H 4.01 0.02 1 168 15 17 LEU HB2 H 2.11 0.02 2 169 15 17 LEU HB3 H 1.23 0.02 2 170 15 17 LEU HG H 0.67 0.02 1 171 15 17 LEU HD1 H 0.92 0.02 1 172 15 17 LEU HD2 H 0.89 0.02 1 173 15 17 LEU CA C 58.33 0.30 1 174 15 17 LEU CB C 42.03 0.30 1 175 15 17 LEU CG C 26.73 0.30 1 176 15 17 LEU CD1 C 23.33 0.30 1 177 15 17 LEU CD2 C 23.33 0.30 1 178 15 17 LEU N N 124.71 0.30 1 179 16 18 CYS H H 8.38 0.02 1 180 16 18 CYS HA H 3.75 0.02 1 181 16 18 CYS HB2 H 3.14 0.02 2 182 16 18 CYS HB3 H 2.67 0.02 2 183 16 18 CYS CA C 64.73 0.30 1 184 16 18 CYS CB C 26.23 0.30 1 185 16 18 CYS N N 117.21 0.30 1 186 17 19 THR H H 7.72 0.02 1 187 17 19 THR HA H 4.00 0.02 1 188 17 19 THR HB H 4.25 0.02 1 189 17 19 THR HG2 H 1.26 0.02 1 190 17 19 THR CA C 66.83 0.30 1 191 17 19 THR CB C 68.83 0.30 1 192 17 19 THR CG2 C 22.23 0.30 1 193 17 19 THR N N 117.81 0.30 1 194 18 20 GLU H H 8.01 0.02 1 195 18 20 GLU HA H 4.07 0.02 1 196 18 20 GLU HB2 H 2.24 0.02 2 197 18 20 GLU HB3 H 2.16 0.02 2 198 18 20 GLU HG2 H 2.38 0.02 2 199 18 20 GLU HG3 H 2.31 0.02 2 200 18 20 GLU CA C 59.73 0.30 1 201 18 20 GLU CB C 29.73 0.30 1 202 18 20 GLU CG C 36.43 0.30 1 203 18 20 GLU N N 125.41 0.30 1 204 19 21 LEU H H 8.01 0.02 1 205 19 21 LEU HA H 4.30 0.02 1 206 19 21 LEU HB2 H 1.66 0.02 2 207 19 21 LEU HB3 H 1.61 0.02 2 208 19 21 LEU HG H 1.79 0.02 1 209 19 21 LEU HD1 H 0.86 0.02 1 210 19 21 LEU HD2 H 0.81 0.02 1 211 19 21 LEU CA C 54.83 0.30 1 212 19 21 LEU CB C 42.33 0.30 1 213 19 21 LEU CG C 27.03 0.30 1 214 19 21 LEU CD1 C 22.33 0.30 1 215 19 21 LEU CD2 C 25.63 0.30 1 216 19 21 LEU N N 118.81 0.30 1 217 20 22 GLN H H 7.86 0.02 1 218 20 22 GLN HA H 3.95 0.02 1 219 20 22 GLN HB2 H 2.29 0.02 2 220 20 22 GLN HB3 H 2.17 0.02 2 221 20 22 GLN HG2 H 2.29 0.02 1 222 20 22 GLN HE21 H 7.61 0.02 1 223 20 22 GLN HE22 H 6.82 0.02 1 224 20 22 GLN CA C 56.73 0.30 1 225 20 22 GLN CB C 26.13 0.30 1 226 20 22 GLN CG C 34.43 0.30 1 227 20 22 GLN N N 118.31 0.30 1 228 20 22 GLN NE2 N 114.81 0.30 1 229 21 23 THR H H 8.25 0.02 1 230 21 23 THR HA H 4.95 0.02 1 231 21 23 THR HB H 3.87 0.02 1 232 21 23 THR HG2 H 1.12 0.02 1 233 21 23 THR CA C 58.53 0.30 1 234 21 23 THR CB C 70.33 0.30 1 235 21 23 THR CG2 C 19.63 0.30 1 236 21 23 THR N N 115.91 0.30 1 237 22 24 THR H H 8.66 0.02 1 238 22 24 THR HA H 4.88 0.02 1 239 22 24 THR HB H 4.44 0.02 1 240 22 24 THR HG2 H 1.27 0.02 1 241 22 24 THR CA C 59.73 0.30 1 242 22 24 THR CB C 74.13 0.30 1 243 22 24 THR CG2 C 21.03 0.30 1 244 22 24 THR N N 112.81 0.30 1 245 23 25 ILE H H 9.06 0.02 1 246 23 25 ILE HA H 3.78 0.02 1 247 23 25 ILE HB H 1.69 0.02 1 248 23 25 ILE HG12 H 1.16 0.02 2 249 23 25 ILE HG13 H 1.15 0.02 2 250 23 25 ILE HG2 H 0.51 0.02 1 251 23 25 ILE HD1 H 0.80 0.02 1 252 23 25 ILE CA C 63.43 0.30 1 253 23 25 ILE CB C 38.63 0.30 1 254 23 25 ILE CG1 C 28.73 0.30 1 255 23 25 ILE CG2 C 16.03 0.30 1 256 23 25 ILE CD1 C 15.03 0.30 1 257 23 25 ILE N N 123.71 0.30 1 258 24 26 HIS H H 7.04 0.02 1 259 24 26 HIS HA H 4.44 0.02 1 260 24 26 HIS HB2 H 3.17 0.02 2 261 24 26 HIS HB3 H 2.80 0.02 2 262 24 26 HIS HD2 H 7.08 0.02 1 263 24 26 HIS HE1 H 7.70 0.02 1 264 24 26 HIS CA C 57.03 0.30 1 265 24 26 HIS CB C 30.83 0.30 1 266 24 26 HIS N N 119.51 0.30 1 267 25 27 ASP H H 7.25 0.02 1 268 25 27 ASP HA H 4.76 0.02 1 269 25 27 ASP HB2 H 2.64 0.02 2 270 25 27 ASP HB3 H 2.48 0.02 2 271 25 27 ASP CA C 54.43 0.30 1 272 25 27 ASP CB C 44.33 0.30 1 273 25 27 ASP N N 116.81 0.30 1 274 26 28 ILE H H 7.75 0.02 1 275 26 28 ILE HA H 3.93 0.02 1 276 26 28 ILE HB H 1.84 0.02 1 277 26 28 ILE HG12 H 1.48 0.02 2 278 26 28 ILE HG13 H 0.85 0.02 2 279 26 28 ILE HG2 H 0.70 0.02 1 280 26 28 ILE HD1 H 0.66 0.02 1 281 26 28 ILE CA C 63.03 0.30 1 282 26 28 ILE CB C 37.93 0.30 1 283 26 28 ILE CG1 C 29.73 0.30 1 284 26 28 ILE CG2 C 16.43 0.30 1 285 26 28 ILE CD1 C 14.93 0.30 1 286 26 28 ILE N N 123.21 0.30 1 287 27 29 ILE H H 8.27 0.02 1 288 27 29 ILE HA H 4.38 0.02 1 289 27 29 ILE HB H 1.77 0.02 1 290 27 29 ILE HG12 H 1.50 0.02 2 291 27 29 ILE HG13 H 1.20 0.02 2 292 27 29 ILE HG2 H 0.67 0.02 1 293 27 29 ILE HD1 H 0.72 0.02 1 294 27 29 ILE CA C 58.83 0.30 1 295 27 29 ILE CB C 37.63 0.30 1 296 27 29 ILE CG1 C 26.53 0.30 1 297 27 29 ILE CG2 C 17.03 0.30 1 298 27 29 ILE CD1 C 11.43 0.30 1 299 27 29 ILE N N 131.11 0.30 1 300 28 30 LEU H H 8.50 0.02 1 301 28 30 LEU HA H 4.66 0.02 1 302 28 30 LEU HB2 H 1.12 0.02 2 303 28 30 LEU HB3 H 1.06 0.02 2 304 28 30 LEU HG H 1.24 0.02 1 305 28 30 LEU HD1 H 0.51 0.02 1 306 28 30 LEU HD2 H 0.46 0.02 1 307 28 30 LEU CA C 52.53 0.30 1 308 28 30 LEU CB C 48.33 0.30 1 309 28 30 LEU CG C 26.93 0.30 1 310 28 30 LEU CD1 C 23.13 0.30 1 311 28 30 LEU CD2 C 27.13 0.30 1 312 28 30 LEU N N 129.41 0.30 1 313 29 31 GLU H H 8.86 0.02 1 314 29 31 GLU HA H 4.68 0.02 1 315 29 31 GLU HB2 H 1.94 0.02 2 316 29 31 GLU HB3 H 1.57 0.02 2 317 29 31 GLU HG2 H 1.94 0.02 1 318 29 31 GLU CA C 53.93 0.30 1 319 29 31 GLU CB C 33.03 0.30 1 320 29 31 GLU CG C 36.53 0.30 1 321 29 31 GLU N N 121.91 0.30 1 322 30 32 CYS H H 8.27 0.02 1 323 30 32 CYS HA H 4.02 0.02 1 324 30 32 CYS HB2 H 3.44 0.02 2 325 30 32 CYS HB3 H 2.62 0.02 2 326 30 32 CYS CA C 58.23 0.30 1 327 30 32 CYS CB C 31.73 0.30 1 328 30 32 CYS N N 125.71 0.30 1 329 31 33 VAL H H 8.86 0.02 1 330 31 33 VAL HA H 3.10 0.02 1 331 31 33 VAL HB H 1.79 0.02 1 332 31 33 VAL HG1 H 0.29 0.02 1 333 31 33 VAL HG2 H 0.06 0.02 1 334 31 33 VAL CA C 64.23 0.30 1 335 31 33 VAL CB C 31.63 0.30 1 336 31 33 VAL CG1 C 21.83 0.30 1 337 31 33 VAL CG2 C 18.93 0.30 1 338 31 33 VAL N N 132.31 0.30 1 339 32 34 TYR H H 8.59 0.02 1 340 32 34 TYR HA H 4.44 0.02 1 341 32 34 TYR HB2 H 3.67 0.02 2 342 32 34 TYR HB3 H 3.13 0.02 2 343 32 34 TYR HD1 H 6.96 0.02 1 344 32 34 TYR HE1 H 6.51 0.02 1 345 32 34 TYR CA C 61.03 0.30 1 346 32 34 TYR CB C 40.13 0.30 1 347 32 34 TYR N N 124.31 0.30 1 348 33 35 CYS H H 8.07 0.02 1 349 33 35 CYS HA H 4.84 0.02 1 350 33 35 CYS HB2 H 3.23 0.02 2 351 33 35 CYS HB3 H 2.64 0.02 2 352 33 35 CYS CA C 59.43 0.30 1 353 33 35 CYS CB C 32.23 0.30 1 354 33 35 CYS N N 119.81 0.30 1 355 34 36 LYS H H 7.86 0.02 1 356 34 36 LYS HA H 4.19 0.02 1 357 34 36 LYS HB3 H 2.05 0.02 1 358 34 36 LYS HG2 H 1.29 0.02 2 359 34 36 LYS HG3 H 1.21 0.02 2 360 34 36 LYS HD2 H 1.58 0.02 2 361 34 36 LYS HD3 H 1.48 0.02 2 362 34 36 LYS HE2 H 2.75 0.02 1 363 34 36 LYS CA C 57.83 0.30 1 364 34 36 LYS CB C 29.33 0.30 1 365 34 36 LYS CG C 25.03 0.30 1 366 34 36 LYS CD C 28.33 0.30 1 367 34 36 LYS CE C 42.33 0.30 1 368 34 36 LYS N N 119.91 0.30 1 369 35 37 GLN H H 8.27 0.02 1 370 35 37 GLN HA H 4.36 0.02 1 371 35 37 GLN HB2 H 2.18 0.02 2 372 35 37 GLN HB3 H 2.02 0.02 2 373 35 37 GLN HG2 H 2.51 0.02 1 374 35 37 GLN HE21 H 7.63 0.02 1 375 35 37 GLN HE22 H 6.91 0.02 1 376 35 37 GLN CA C 55.43 0.30 1 377 35 37 GLN CB C 29.63 0.30 1 378 35 37 GLN CG C 35.03 0.30 1 379 35 37 GLN N N 120.71 0.30 1 380 35 37 GLN NE2 N 116.51 0.30 1 381 36 38 GLN H H 8.64 0.02 1 382 36 38 GLN HA H 4.30 0.02 1 383 36 38 GLN HB2 H 1.99 0.02 2 384 36 38 GLN HB3 H 1.80 0.02 2 385 36 38 GLN HG2 H 2.36 0.02 2 386 36 38 GLN HG3 H 2.26 0.02 2 387 36 38 GLN HE21 H 7.73 0.02 1 388 36 38 GLN HE22 H 6.88 0.02 1 389 36 38 GLN CA C 56.73 0.30 1 390 36 38 GLN CB C 29.33 0.30 1 391 36 38 GLN CG C 34.83 0.30 1 392 36 38 GLN N N 123.71 0.30 1 393 36 38 GLN NE2 N 114.51 0.30 1 394 37 39 LEU H H 8.87 0.02 1 395 37 39 LEU HA H 4.11 0.02 1 396 37 39 LEU HB2 H 1.78 0.02 2 397 37 39 LEU HB3 H 1.11 0.02 2 398 37 39 LEU HG H 1.44 0.02 1 399 37 39 LEU HD1 H 0.42 0.02 1 400 37 39 LEU HD2 H 0.38 0.02 1 401 37 39 LEU CA C 57.33 0.30 1 402 37 39 LEU CB C 41.93 0.30 1 403 37 39 LEU CG C 32.63 0.30 1 404 37 39 LEU CD1 C 23.43 0.30 1 405 37 39 LEU CD2 C 25.93 0.30 1 406 37 39 LEU N N 131.31 0.30 1 407 38 40 LEU H H 9.85 0.02 1 408 38 40 LEU HA H 4.31 0.02 1 409 38 40 LEU HB2 H 1.78 0.02 2 410 38 40 LEU HB3 H 1.57 0.02 2 411 38 40 LEU HG H 1.89 0.02 1 412 38 40 LEU HD1 H 0.96 0.02 1 413 38 40 LEU HD2 H 0.95 0.02 1 414 38 40 LEU CA C 54.23 0.30 1 415 38 40 LEU CB C 43.13 0.30 1 416 38 40 LEU CG C 27.53 0.30 1 417 38 40 LEU CD1 C 25.73 0.30 1 418 38 40 LEU CD2 C 22.53 0.30 1 419 38 40 LEU N N 126.31 0.30 1 420 39 41 ARG H H 8.97 0.02 1 421 39 41 ARG HA H 3.52 0.02 1 422 39 41 ARG HB2 H 1.99 0.02 2 423 39 41 ARG HB3 H 1.85 0.02 2 424 39 41 ARG HG2 H 1.90 0.02 2 425 39 41 ARG HG3 H 1.78 0.02 2 426 39 41 ARG HD2 H 2.84 0.02 1 427 39 41 ARG CA C 57.83 0.30 1 428 39 41 ARG CB C 26.93 0.30 1 429 39 41 ARG CG C 27.13 0.30 1 430 39 41 ARG CD C 43.03 0.30 1 431 39 41 ARG N N 127.11 0.30 1 432 40 42 ARG H H 8.61 0.02 1 433 40 42 ARG HA H 4.08 0.02 1 434 40 42 ARG HB2 H 1.96 0.02 2 435 40 42 ARG HB3 H 1.75 0.02 2 436 40 42 ARG HG2 H 1.71 0.02 1 437 40 42 ARG HD2 H 3.22 0.02 1 438 40 42 ARG CA C 59.13 0.30 1 439 40 42 ARG CB C 29.33 0.30 1 440 40 42 ARG CG C 26.63 0.30 1 441 40 42 ARG CD C 43.43 0.30 1 442 40 42 ARG N N 115.81 0.30 1 443 41 43 GLU H H 6.95 0.02 1 444 41 43 GLU HA H 4.25 0.02 1 445 41 43 GLU HB2 H 2.53 0.02 2 446 41 43 GLU HB3 H 2.14 0.02 2 447 41 43 GLU HG2 H 2.44 0.02 2 448 41 43 GLU HG3 H 2.29 0.02 2 449 41 43 GLU CA C 59.03 0.30 1 450 41 43 GLU CB C 30.33 0.30 1 451 41 43 GLU CG C 38.63 0.30 1 452 41 43 GLU N N 119.91 0.30 1 453 42 44 VAL H H 7.82 0.02 1 454 42 44 VAL HA H 3.24 0.02 1 455 42 44 VAL HB H 2.18 0.02 1 456 42 44 VAL HG1 H 0.78 0.02 1 457 42 44 VAL HG2 H 0.79 0.02 1 458 42 44 VAL CA C 67.63 0.30 1 459 42 44 VAL CB C 31.33 0.30 1 460 42 44 VAL CG1 C 23.33 0.30 1 461 42 44 VAL CG2 C 22.43 0.30 1 462 42 44 VAL N N 125.01 0.30 1 463 43 45 TYR H H 7.82 0.02 1 464 43 45 TYR HA H 4.43 0.02 1 465 43 45 TYR HB3 H 3.16 0.02 1 466 43 45 TYR HD1 H 6.97 0.02 1 467 43 45 TYR HE1 H 6.69 0.02 1 468 43 45 TYR CA C 58.83 0.30 1 469 43 45 TYR CB C 36.73 0.30 1 470 43 45 TYR N N 118.41 0.30 1 471 44 46 ASP H H 8.54 0.02 1 472 44 46 ASP HA H 4.60 0.02 1 473 44 46 ASP HB2 H 2.85 0.02 2 474 44 46 ASP HB3 H 2.69 0.02 2 475 44 46 ASP CA C 57.83 0.30 1 476 44 46 ASP CB C 41.03 0.30 1 477 44 46 ASP N N 122.41 0.30 1 478 45 47 PHE H H 8.32 0.02 1 479 45 47 PHE HA H 3.91 0.02 1 480 45 47 PHE HB2 H 3.33 0.02 2 481 45 47 PHE HB3 H 3.26 0.02 2 482 45 47 PHE HD2 H 7.22 0.02 1 483 45 47 PHE HE2 H 7.07 0.02 1 484 45 47 PHE HZ H 7.29 0.02 1 485 45 47 PHE CA C 62.63 0.30 1 486 45 47 PHE CB C 39.33 0.30 1 487 45 47 PHE N N 126.21 0.30 1 488 46 48 ALA H H 7.74 0.02 1 489 46 48 ALA HA H 4.52 0.02 1 490 46 48 ALA HB H 1.63 0.02 1 491 46 48 ALA CA C 54.23 0.30 1 492 46 48 ALA CB C 18.73 0.30 1 493 46 48 ALA N N 119.11 0.30 1 494 47 49 ARG H H 8.50 0.02 1 495 47 49 ARG HA H 4.05 0.02 1 496 47 49 ARG HB2 H 2.03 0.02 2 497 47 49 ARG HB3 H 2.00 0.02 2 498 47 49 ARG HG2 H 1.73 0.02 2 499 47 49 ARG HG3 H 1.64 0.02 2 500 47 49 ARG HD2 H 3.17 0.02 1 501 47 49 ARG CA C 59.63 0.30 1 502 47 49 ARG CB C 30.43 0.30 1 503 47 49 ARG CG C 27.43 0.30 1 504 47 49 ARG CD C 43.43 0.30 1 505 47 49 ARG N N 124.01 0.30 1 506 48 50 ARG H H 7.94 0.02 1 507 48 50 ARG HA H 4.01 0.02 1 508 48 50 ARG HB2 H 1.84 0.02 2 509 48 50 ARG HB3 H 1.52 0.02 2 510 48 50 ARG HG2 H 1.82 0.02 2 511 48 50 ARG HG3 H 1.55 0.02 2 512 48 50 ARG HD2 H 3.00 0.02 2 513 48 50 ARG HD3 H 2.91 0.02 2 514 48 50 ARG CA C 57.13 0.30 1 515 48 50 ARG CB C 31.13 0.30 1 516 48 50 ARG CG C 28.53 0.30 1 517 48 50 ARG CD C 44.13 0.30 1 518 48 50 ARG N N 119.11 0.30 1 519 49 51 ASP H H 7.95 0.02 1 520 49 51 ASP HA H 4.42 0.02 1 521 49 51 ASP HB2 H 3.16 0.02 2 522 49 51 ASP HB3 H 2.22 0.02 2 523 49 51 ASP CA C 54.53 0.30 1 524 49 51 ASP CB C 39.93 0.30 1 525 49 51 ASP N N 120.91 0.30 1 526 50 52 LEU H H 6.64 0.02 1 527 50 52 LEU HA H 4.15 0.02 1 528 50 52 LEU HB2 H 0.71 0.02 2 529 50 52 LEU HB3 H -0.18 0.02 2 530 50 52 LEU HG H 1.12 0.02 1 531 50 52 LEU HD1 H 0.65 0.02 1 532 50 52 LEU HD2 H 0.51 0.02 1 533 50 52 LEU CA C 54.23 0.30 1 534 50 52 LEU CB C 41.13 0.30 1 535 50 52 LEU CG C 26.73 0.30 1 536 50 52 LEU CD1 C 22.23 0.30 1 537 50 52 LEU CD2 C 26.53 0.30 1 538 50 52 LEU N N 118.41 0.30 1 539 51 53 CYS H H 8.03 0.02 1 540 51 53 CYS HA H 4.93 0.02 1 541 51 53 CYS HB2 H 3.03 0.02 2 542 51 53 CYS HB3 H 2.84 0.02 2 543 51 53 CYS CA C 58.93 0.30 1 544 51 53 CYS CB C 28.63 0.30 1 545 51 53 CYS N N 117.41 0.30 1 546 52 54 ILE H H 8.50 0.02 1 547 52 54 ILE HA H 4.01 0.02 1 548 52 54 ILE HB H 1.80 0.02 1 549 52 54 ILE HG12 H 1.39 0.02 2 550 52 54 ILE HG13 H 1.15 0.02 2 551 52 54 ILE HG2 H 0.39 0.02 1 552 52 54 ILE HD1 H 0.48 0.02 1 553 52 54 ILE CA C 59.63 0.30 1 554 52 54 ILE CB C 37.33 0.30 1 555 52 54 ILE CG1 C 26.63 0.30 1 556 52 54 ILE CG2 C 17.63 0.30 1 557 52 54 ILE CD1 C 10.73 0.30 1 558 52 54 ILE N N 125.11 0.30 1 559 53 55 VAL H H 8.13 0.02 1 560 53 55 VAL HA H 4.37 0.02 1 561 53 55 VAL HB H 1.73 0.02 1 562 53 55 VAL HG1 H 0.80 0.02 1 563 53 55 VAL HG2 H 0.80 0.02 1 564 53 55 VAL CA C 60.63 0.30 1 565 53 55 VAL CB C 34.23 0.30 1 566 53 55 VAL CG1 C 22.13 0.30 1 567 53 55 VAL CG2 C 20.23 0.30 1 568 53 55 VAL N N 127.01 0.30 1 569 54 56 TYR H H 8.70 0.02 1 570 54 56 TYR HA H 5.40 0.02 1 571 54 56 TYR HB2 H 2.70 0.02 2 572 54 56 TYR HB3 H 2.52 0.02 2 573 54 56 TYR HD1 H 6.64 0.02 1 574 54 56 TYR HE1 H 6.44 0.02 1 575 54 56 TYR CA C 57.33 0.30 1 576 54 56 TYR CB C 41.03 0.30 1 577 54 56 TYR N N 124.91 0.30 1 578 55 57 ARG H H 8.87 0.02 1 579 55 57 ARG HA H 4.64 0.02 1 580 55 57 ARG HB2 H 1.74 0.02 2 581 55 57 ARG HB3 H 1.64 0.02 2 582 55 57 ARG HG2 H 1.40 0.02 2 583 55 57 ARG HG3 H 1.30 0.02 2 584 55 57 ARG HD2 H 2.93 0.02 1 585 55 57 ARG CA C 55.43 0.30 1 586 55 57 ARG CB C 32.83 0.30 1 587 55 57 ARG CG C 27.03 0.30 1 588 55 57 ARG CD C 43.23 0.30 1 589 55 57 ARG N N 123.81 0.30 1 590 56 58 ASP H H 9.62 0.02 1 591 56 58 ASP HA H 4.31 0.02 1 592 56 58 ASP HB2 H 2.96 0.02 2 593 56 58 ASP HB3 H 2.76 0.02 2 594 56 58 ASP CA C 55.83 0.30 1 595 56 58 ASP CB C 40.13 0.30 1 596 56 58 ASP N N 129.11 0.30 1 597 57 59 GLY H H 8.72 0.02 1 598 57 59 GLY HA2 H 4.14 0.02 2 599 57 59 GLY HA3 H 3.53 0.02 2 600 57 59 GLY CA C 45.63 0.30 1 601 57 59 GLY N N 104.51 0.30 1 602 58 60 ASN H H 8.12 0.02 1 603 58 60 ASN HA H 5.40 0.02 1 604 58 60 ASN HB2 H 2.78 0.02 2 605 58 60 ASN HB3 H 2.68 0.02 2 606 58 60 ASN HD21 H 7.19 0.02 1 607 58 60 ASN HD22 H 6.98 0.02 1 608 58 60 ASN CA C 50.33 0.30 1 609 58 60 ASN CB C 40.43 0.30 1 610 58 60 ASN N N 122.21 0.30 1 611 58 60 ASN ND2 N 116.41 0.30 1 612 59 61 PRO HA H 3.79 0.02 1 613 59 61 PRO HB2 H 1.56 0.02 2 614 59 61 PRO HB3 H 1.17 0.02 2 615 59 61 PRO HG2 H 2.02 0.02 2 616 59 61 PRO HG3 H 1.90 0.02 2 617 59 61 PRO HD2 H 3.79 0.02 2 618 59 61 PRO HD3 H 3.76 0.02 2 619 59 61 PRO CA C 62.03 0.30 1 620 59 61 PRO CB C 33.53 0.30 1 621 59 61 PRO CG C 26.43 0.30 1 622 59 61 PRO CD C 50.63 0.30 1 623 60 62 TYR H H 8.59 0.02 1 624 60 62 TYR HA H 4.36 0.02 1 625 60 62 TYR HB2 H 3.07 0.02 2 626 60 62 TYR HB3 H 2.45 0.02 2 627 60 62 TYR HD2 H 6.89 0.02 1 628 60 62 TYR HE2 H 6.83 0.02 1 629 60 62 TYR CA C 58.23 0.30 1 630 60 62 TYR CB C 43.43 0.30 1 631 60 62 TYR N N 119.81 0.30 1 632 61 63 ALA H H 8.01 0.02 1 633 61 63 ALA HA H 4.42 0.02 1 634 61 63 ALA HB H 0.17 0.02 1 635 61 63 ALA CA C 49.33 0.30 1 636 61 63 ALA CB C 20.33 0.30 1 637 61 63 ALA N N 123.81 0.30 1 638 62 64 VAL H H 6.38 0.02 1 639 62 64 VAL HA H 5.50 0.02 1 640 62 64 VAL HB H 2.03 0.02 1 641 62 64 VAL HG1 H 1.30 0.02 1 642 62 64 VAL HG2 H 1.12 0.02 1 643 62 64 VAL CA C 61.23 0.30 1 644 62 64 VAL CB C 36.33 0.30 1 645 62 64 VAL CG1 C 22.43 0.30 1 646 62 64 VAL CG2 C 21.73 0.30 1 647 62 64 VAL N N 120.51 0.30 1 648 63 65 CYS H H 9.43 0.02 1 649 63 65 CYS HA H 4.56 0.02 1 650 63 65 CYS HB2 H 3.80 0.02 2 651 63 65 CYS HB3 H 2.62 0.02 2 652 63 65 CYS CA C 58.43 0.30 1 653 63 65 CYS CB C 31.13 0.30 1 654 63 65 CYS N N 130.31 0.30 1 655 64 66 ASP H H 9.12 0.02 1 656 64 66 ASP HA H 4.41 0.02 1 657 64 66 ASP HB2 H 2.97 0.02 2 658 64 66 ASP HB3 H 2.64 0.02 2 659 64 66 ASP CA C 58.23 0.30 1 660 64 66 ASP CB C 42.33 0.30 1 661 64 66 ASP N N 121.11 0.30 1 662 65 67 LYS H H 8.33 0.02 1 663 65 67 LYS HA H 4.01 0.02 1 664 65 67 LYS HB2 H 2.03 0.02 2 665 65 67 LYS HB3 H 1.97 0.02 2 666 65 67 LYS HG2 H 1.66 0.02 2 667 65 67 LYS HG3 H 1.44 0.02 2 668 65 67 LYS HD2 H 1.71 0.02 1 669 65 67 LYS HE2 H 3.01 0.02 1 670 65 67 LYS CA C 60.13 0.30 1 671 65 67 LYS CB C 32.83 0.30 1 672 65 67 LYS CG C 25.53 0.30 1 673 65 67 LYS CD C 29.43 0.30 1 674 65 67 LYS CE C 42.23 0.30 1 675 65 67 LYS N N 122.11 0.30 1 676 66 68 CYS H H 8.70 0.02 1 677 66 68 CYS HA H 4.11 0.02 1 678 66 68 CYS HB2 H 3.19 0.02 2 679 66 68 CYS HB3 H 3.09 0.02 2 680 66 68 CYS CA C 63.53 0.30 1 681 66 68 CYS CB C 30.73 0.30 1 682 66 68 CYS N N 125.61 0.30 1 683 67 69 LEU H H 8.47 0.02 1 684 67 69 LEU HA H 4.00 0.02 1 685 67 69 LEU HB2 H 1.90 0.02 2 686 67 69 LEU HB3 H 1.59 0.02 2 687 67 69 LEU HG H 1.74 0.02 1 688 67 69 LEU HD1 H 0.86 0.02 1 689 67 69 LEU HD2 H 0.79 0.02 1 690 67 69 LEU CA C 58.53 0.30 1 691 67 69 LEU CB C 42.13 0.30 1 692 67 69 LEU CG C 27.03 0.30 1 693 67 69 LEU CD1 C 25.13 0.30 1 694 67 69 LEU CD2 C 24.43 0.30 1 695 67 69 LEU N N 125.31 0.30 1 696 68 70 LYS H H 7.81 0.02 1 697 68 70 LYS HA H 3.98 0.02 1 698 68 70 LYS HB3 H 1.71 0.02 1 699 68 70 LYS HG2 H 1.17 0.02 1 700 68 70 LYS HD2 H 1.53 0.02 1 701 68 70 LYS HE2 H 2.84 0.02 1 702 68 70 LYS CA C 58.83 0.30 1 703 68 70 LYS CB C 32.13 0.30 1 704 68 70 LYS CG C 24.83 0.30 1 705 68 70 LYS CD C 29.23 0.30 1 706 68 70 LYS CE C 42.13 0.30 1 707 68 70 LYS N N 119.01 0.30 1 708 69 71 PHE H H 7.81 0.02 1 709 69 71 PHE HA H 4.28 0.02 1 710 69 71 PHE HB2 H 2.75 0.02 2 711 69 71 PHE HB3 H 2.74 0.02 2 712 69 71 PHE HD2 H 6.56 0.02 1 713 69 71 PHE HE2 H 7.09 0.02 1 714 69 71 PHE HZ H 7.12 0.02 1 715 69 71 PHE CA C 59.93 0.30 1 716 69 71 PHE CB C 39.43 0.30 1 717 69 71 PHE N N 121.71 0.30 1 718 70 72 TYR H H 8.28 0.02 1 719 70 72 TYR HA H 4.32 0.02 1 720 70 72 TYR HB2 H 3.15 0.02 2 721 70 72 TYR HB3 H 2.77 0.02 2 722 70 72 TYR HD1 H 6.97 0.02 1 723 70 72 TYR HE1 H 6.62 0.02 1 724 70 72 TYR CA C 60.33 0.30 1 725 70 72 TYR CB C 40.43 0.30 1 726 70 72 TYR N N 120.11 0.30 1 727 71 73 SER H H 7.87 0.02 1 728 71 73 SER HA H 4.32 0.02 1 729 71 73 SER HB2 H 3.94 0.02 1 730 71 73 SER CA C 60.13 0.30 1 731 71 73 SER CB C 63.63 0.30 1 732 71 73 SER N N 117.21 0.30 1 733 72 74 LYS H H 7.80 0.02 1 734 72 74 LYS HA H 4.27 0.02 1 735 72 74 LYS HB2 H 1.87 0.02 2 736 72 74 LYS HB3 H 1.73 0.02 2 737 72 74 LYS HG2 H 1.43 0.02 2 738 72 74 LYS HG3 H 1.37 0.02 2 739 72 74 LYS HD2 H 1.62 0.02 1 740 72 74 LYS HE2 H 2.93 0.02 1 741 72 74 LYS CA C 56.93 0.30 1 742 72 74 LYS CB C 32.63 0.30 1 743 72 74 LYS CG C 24.93 0.30 1 744 72 74 LYS CD C 29.13 0.30 1 745 72 74 LYS CE C 42.23 0.30 1 746 72 74 LYS N N 122.81 0.30 1 747 73 75 ILE H H 7.75 0.02 1 748 73 75 ILE HA H 4.11 0.02 1 749 73 75 ILE HB H 1.90 0.02 1 750 73 75 ILE HG12 H 1.41 0.02 2 751 73 75 ILE HG13 H 1.13 0.02 2 752 73 75 ILE HG2 H 0.85 0.02 1 753 73 75 ILE HD1 H 0.78 0.02 1 754 73 75 ILE CA C 61.83 0.30 1 755 73 75 ILE CB C 38.63 0.30 1 756 73 75 ILE CG1 C 27.63 0.30 1 757 73 75 ILE CG2 C 17.83 0.30 1 758 73 75 ILE CD1 C 13.43 0.30 1 759 73 75 ILE N N 121.61 0.30 1 760 74 76 SER H H 8.13 0.02 1 761 74 76 SER HA H 4.30 0.02 1 762 74 76 SER HB2 H 3.86 0.02 2 763 74 76 SER HB3 H 3.78 0.02 2 764 74 76 SER CA C 59.33 0.30 1 765 74 76 SER CB C 63.83 0.30 1 766 74 76 SER N N 120.41 0.30 1 767 75 77 GLU H H 8.27 0.02 1 768 75 77 GLU HA H 4.19 0.02 1 769 75 77 GLU HB2 H 1.94 0.02 2 770 75 77 GLU HB3 H 1.87 0.02 2 771 75 77 GLU HG2 H 2.14 0.02 2 772 75 77 GLU HG3 H 2.16 0.02 2 773 75 77 GLU CA C 57.33 0.30 1 774 75 77 GLU CB C 30.13 0.30 1 775 75 77 GLU CG C 36.43 0.30 1 776 75 77 GLU N N 123.81 0.30 1 777 76 78 TYR H H 7.98 0.02 1 778 76 78 TYR HA H 4.46 0.02 1 779 76 78 TYR HB2 H 2.93 0.02 2 780 76 78 TYR HB3 H 2.91 0.02 2 781 76 78 TYR HD2 H 6.99 0.02 1 782 76 78 TYR HE2 H 6.73 0.02 1 783 76 78 TYR CA C 58.13 0.30 1 784 76 78 TYR CB C 38.63 0.30 1 785 76 78 TYR N N 122.41 0.30 1 786 77 79 ARG H H 7.88 0.02 1 787 77 79 ARG HA H 4.20 0.02 1 788 77 79 ARG HB3 H 1.60 0.02 1 789 77 79 ARG HG2 H 1.40 0.02 1 790 77 79 ARG HD2 H 3.08 0.02 1 791 77 79 ARG CA C 56.03 0.30 1 792 77 79 ARG CB C 31.03 0.30 1 793 77 79 ARG CG C 27.03 0.30 1 794 77 79 ARG CD C 43.43 0.30 1 795 77 79 ARG N N 124.71 0.30 1 796 78 80 HIS H H 8.12 0.02 1 797 78 80 HIS HA H 4.51 0.02 1 798 78 80 HIS HB2 H 3.00 0.02 2 799 78 80 HIS HB3 H 2.95 0.02 2 800 78 80 HIS HD2 H 6.92 0.02 1 801 78 80 HIS HE1 H 7.83 0.02 1 802 78 80 HIS CA C 56.33 0.30 1 803 78 80 HIS CB C 30.83 0.30 1 804 78 80 HIS N N 122.11 0.30 1 805 79 81 TYR H H 7.97 0.02 1 806 79 81 TYR HA H 4.59 0.02 1 807 79 81 TYR HB2 H 3.08 0.02 2 808 79 81 TYR HB3 H 2.87 0.02 2 809 79 81 TYR HD1 H 7.05 0.02 1 810 79 81 TYR HE1 H 6.76 0.02 1 811 79 81 TYR CA C 57.83 0.30 1 812 79 81 TYR CB C 39.13 0.30 1 813 79 81 TYR N N 123.61 0.30 1 814 80 82 SER H H 7.83 0.02 1 815 80 82 SER HA H 4.20 0.02 1 816 80 82 SER HB2 H 3.81 0.02 1 817 80 82 SER CA C 60.23 0.30 1 818 80 82 SER CB C 65.13 0.30 1 819 80 82 SER N N 124.41 0.30 1 stop_ save_