data_16559 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; MAGI-1 PDZ1 / E6CT ; _BMRB_accession_number 16559 _BMRB_flat_file_name bmr16559.str _Entry_type original _Submission_date 2009-10-16 _Accession_date 2009-10-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'MAGI-1 PDZ1 / E6CT' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Charbonier Sebastian . . 2 Nomine Yves . . 3 Ramirez Juan . . 4 Luck Katja . . 5 Stote Roland H. . 6 Trave Gilles . . 7 Kieffer Bruno . . 8 Atkinson Robert A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 spectral_density_values 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 697 "13C chemical shifts" 481 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-09 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16558 'MAGI-1 PDZ1' stop_ _Original_release_date 2012-05-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Structural and Dynamic Response of MAGI-1 PDZ1 with Noncanonical Domain Boundaries to the Binding of Human Papillomavirus E6' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21238461 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Charbonier Sebastian . . 2 Nomine Yves . . 3 Ramirez Juan . . 4 Luck Katja . . 5 Chapelle Anne . . 6 Stote Roland H. . 7 Trave Gilles . . 8 Kieffer Bruno . . 9 Atkinson Robert A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 406 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 745 _Page_last 763 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MAGI-1 PDZ1 / E6CT' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MAGI-1 PDZ1' $MAGI-1_PDZ1 E6CT $E6CT 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_MAGI-1_PDZ1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MAGI-1_PDZ1 _Molecular_mass 13871.942 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; GAMGKPFFTRNPSELKGKFI HTKLRKSSRGFGFTVVGGDE PDEFLQIKSLVLDGPAALDG KMETGDVIVSVNDTCVLGHT HAQVVKIFQSIPIGASVDLE LCRGYPLPFDPDDPNTSLVT SVAILDKEP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 ALA 3 -1 MET 4 0 GLY 5 1 LYS 6 2 PRO 7 3 PHE 8 4 PHE 9 5 THR 10 6 ARG 11 7 ASN 12 8 PRO 13 9 SER 14 10 GLU 15 11 LEU 16 12 LYS 17 13 GLY 18 14 LYS 19 15 PHE 20 16 ILE 21 17 HIS 22 18 THR 23 19 LYS 24 20 LEU 25 21 ARG 26 22 LYS 27 23 SER 28 24 SER 29 25 ARG 30 26 GLY 31 27 PHE 32 28 GLY 33 29 PHE 34 30 THR 35 31 VAL 36 32 VAL 37 33 GLY 38 34 GLY 39 35 ASP 40 36 GLU 41 37 PRO 42 38 ASP 43 39 GLU 44 40 PHE 45 41 LEU 46 42 GLN 47 43 ILE 48 44 LYS 49 45 SER 50 46 LEU 51 47 VAL 52 48 LEU 53 49 ASP 54 50 GLY 55 51 PRO 56 52 ALA 57 53 ALA 58 54 LEU 59 55 ASP 60 56 GLY 61 57 LYS 62 58 MET 63 59 GLU 64 60 THR 65 61 GLY 66 62 ASP 67 63 VAL 68 64 ILE 69 65 VAL 70 66 SER 71 67 VAL 72 68 ASN 73 69 ASP 74 70 THR 75 71 CYS 76 72 VAL 77 73 LEU 78 74 GLY 79 75 HIS 80 76 THR 81 77 HIS 82 78 ALA 83 79 GLN 84 80 VAL 85 81 VAL 86 82 LYS 87 83 ILE 88 84 PHE 89 85 GLN 90 86 SER 91 87 ILE 92 88 PRO 93 89 ILE 94 90 GLY 95 91 ALA 96 92 SER 97 93 VAL 98 94 ASP 99 95 LEU 100 96 GLU 101 97 LEU 102 98 CYS 103 99 ARG 104 100 GLY 105 101 TYR 106 102 PRO 107 103 LEU 108 104 PRO 109 105 PHE 110 106 ASP 111 107 PRO 112 108 ASP 113 109 ASP 114 110 PRO 115 111 ASN 116 112 THR 117 113 SER 118 114 LEU 119 115 VAL 120 116 THR 121 117 SER 122 118 VAL 123 119 ALA 124 120 ILE 125 121 LEU 126 122 ASP 127 123 LYS 128 124 GLU 129 125 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 16558 MAGI-1_PDZ1 100.00 129 100.00 100.00 7.95e-87 PDB 2I04 "X-Ray Crystal Structure Of Magi-1 Pdz1 Bound To The C- Terminal Peptide Of Hpv18 E6" 65.12 85 100.00 100.00 8.64e-52 PDB 2KPK "Magi-1 Pdz1" 100.00 129 100.00 100.00 7.95e-87 PDB 2KPL "Magi-1 Pdz1 E6CT" 100.00 129 100.00 100.00 7.95e-87 REF XP_006108887 "PREDICTED: membrane-associated guanylate kinase, WW and PDZ domain-containing protein 1-like, partial [Myotis lucifugus]" 52.71 91 100.00 100.00 5.06e-40 stop_ save_ save_E6CT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common E6CT _Molecular_mass 1375.31 _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence RSSRTRRETQV loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 151 ARG 2 152 SER 3 153 SER 4 154 ARG 5 155 THR 6 156 ARG 7 157 ARG 8 158 GLU 9 159 THR 10 160 GLN 11 161 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MAGI-1_PDZ1 Human 9606 Eukaryota Metazoa Homo sapiens $E6CT 'Human papillomavirus' 10566 viruses . 'Human papillomavirus' . 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 $MAGI-1_PDZ1 'recombinant technology' . Escherichia coli . pETM-41 $E6CT 'chemical synthesis' . not applicable . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Unlabelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MAGI-1_PDZ1 . mM 0.2 0.6 'natural abundance' 'sodium phosphate' . mM 0.02 0.10 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' DTT 2 mM . . 'natural abundance' $E6CT . mM 0.6 1.8 'natural abundance' stop_ save_ save_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MAGI-1_PDZ1 . mM 0.2 0.6 [U-15N] 'sodium phosphate' . mM 0.02 0.10 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' DTT 2 mM . . 'natural abundance' $E6CT . mM 0.6 1.8 'natural abundance' stop_ save_ save_13C-15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MAGI-1_PDZ1 . mM 0.2 0.6 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' . mM 0.02 0.10 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' DTT 2 mM . . 'natural abundance' $E6CT . mM 0.6 1.8 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . 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_XEASY _Saveframe_category software _Name XEASY _Version CARA loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ATNOS-CANDID _Saveframe_category software _Name ATHNOS-CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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 refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HN(CO)CA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $13C-15N save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C-15N save_ save_3D_HN(CO)CACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $13C-15N save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C-15N save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C-15N save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C-15N save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $13C-15N save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $15N save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $15N save_ save_2D_1H-1H_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $Unlabelled save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Unlabelled save_ save_2D_15N_T1_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N T1' _Sample_label $15N save_ save_2D_15N_T2_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N T2' _Sample_label $15N save_ save_2D_1H-15N_NOE_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N NOE' _Sample_label $15N save_ save_3D_12C-filtered_13C-edited_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 12C-filtered 13C-edited NOESY' _Sample_label $13C-15N save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1 . atm temperature 295 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HN(CO)CA' '3D HNCA' '3D HN(CO)CACB' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '3D HCCH-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 12C-filtered 13C-edited NOESY' stop_ loop_ _Sample_label $13C-15N $Unlabelled stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name E6CT _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 1 151 1 ARG HA H 4.356 0.020 1 2 151 1 ARG HB2 H 2.074 0.020 2 3 151 1 ARG HB3 H 1.949 0.020 2 4 151 1 ARG HD2 H 3.211 0.020 1 5 151 1 ARG HD3 H 3.211 0.020 1 6 151 1 ARG HG2 H 1.850 0.020 2 7 151 1 ARG HG3 H 1.751 0.020 2 8 152 2 SER H H 8.688 0.020 1 9 152 2 SER HA H 4.296 0.020 1 10 152 2 SER HB2 H 3.948 0.020 1 11 152 2 SER HB3 H 3.948 0.020 1 12 153 3 SER H H 8.517 0.020 1 13 153 3 SER HA H 4.562 0.020 1 14 153 3 SER HB2 H 3.973 0.020 2 15 153 3 SER HB3 H 3.878 0.020 2 16 154 4 ARG H H 8.380 0.020 1 17 154 4 ARG HA H 4.475 0.020 1 18 154 4 ARG HB2 H 1.859 0.020 2 19 154 4 ARG HB3 H 1.783 0.020 2 20 154 4 ARG HD2 H 3.154 0.020 1 21 154 4 ARG HD3 H 3.154 0.020 1 22 154 4 ARG HG2 H 1.583 0.020 1 23 154 4 ARG HG3 H 1.583 0.020 1 24 155 5 THR H H 8.367 0.020 1 25 155 5 THR HA H 4.585 0.020 1 26 155 5 THR HB H 3.974 0.020 1 27 155 5 THR HG2 H 1.096 0.020 1 28 156 6 ARG H H 8.466 0.020 1 29 156 6 ARG HA H 4.527 0.020 1 30 156 6 ARG HB2 H 1.724 0.020 1 31 156 6 ARG HB3 H 1.724 0.020 1 32 156 6 ARG HD2 H 2.991 0.020 1 33 156 6 ARG HD3 H 2.991 0.020 1 34 156 6 ARG HG2 H 1.348 0.020 1 35 156 6 ARG HG3 H 1.348 0.020 1 36 157 7 ARG H H 8.748 0.020 1 37 157 7 ARG HA H 4.616 0.020 1 38 157 7 ARG HB2 H 1.164 0.020 2 39 157 7 ARG HB3 H 0.746 0.020 2 40 157 7 ARG HD2 H 2.900 0.020 2 41 157 7 ARG HD3 H 2.810 0.020 2 42 157 7 ARG HE H 7.160 0.020 1 43 157 7 ARG HG2 H 1.493 0.020 2 44 157 7 ARG HG3 H 1.301 0.020 2 45 158 8 GLU H H 8.194 0.020 1 46 158 8 GLU HA H 5.482 0.020 1 47 158 8 GLU HB2 H 2.076 0.020 2 48 158 8 GLU HB3 H 1.830 0.020 2 49 158 8 GLU HG2 H 1.884 0.020 1 50 158 8 GLU HG3 H 1.884 0.020 1 51 159 9 THR H H 8.765 0.020 1 52 159 9 THR HA H 5.114 0.020 1 53 159 9 THR HB H 3.755 0.020 1 54 159 9 THR HG2 H 1.132 0.020 1 55 160 10 GLN H H 9.089 0.020 1 56 160 10 GLN HA H 4.590 0.020 1 57 160 10 GLN HB2 H 2.068 0.020 2 58 160 10 GLN HB3 H 2.024 0.020 2 59 160 10 GLN HG2 H 2.174 0.020 1 60 160 10 GLN HG3 H 2.174 0.020 1 61 161 11 VAL H H 8.655 0.020 1 62 161 11 VAL HA H 4.404 0.020 1 63 161 11 VAL HB H 2.180 0.020 1 64 161 11 VAL HG1 H 0.871 0.020 1 65 161 11 VAL HG2 H -0.514 0.020 1 stop_ save_ save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HN(CO)CA' '3D HNCA' '3D HN(CO)CACB' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '3D HCCH-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 12C-filtered 13C-edited NOESY' stop_ loop_ _Sample_label $13C-15N $Unlabelled stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'MAGI-1 PDZ1' _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 -3 1 GLY HA2 H 3.850 0.020 1 2 -3 1 GLY HA3 H 3.850 0.020 1 3 -3 1 GLY CA C 43.298 0.3 1 4 -2 2 ALA HA H 4.377 0.020 1 5 -2 2 ALA HB H 1.412 0.020 1 6 -2 2 ALA C C 177.864 0.3 1 7 -2 2 ALA CA C 52.506 0.3 1 8 -2 2 ALA CB C 19.397 0.3 1 9 -1 3 MET H H 8.562 0.020 1 10 -1 3 MET HA H 4.489 0.020 1 11 -1 3 MET HB2 H 2.109 0.020 2 12 -1 3 MET HB3 H 2.025 0.020 2 13 -1 3 MET HE H 2.120 0.020 1 14 -1 3 MET HG2 H 2.624 0.020 2 15 -1 3 MET HG3 H 2.561 0.020 2 16 -1 3 MET C C 176.713 0.3 1 17 -1 3 MET CA C 55.476 0.3 1 18 -1 3 MET CB C 32.705 0.3 1 19 -1 3 MET CE C 16.678 0.3 1 20 -1 3 MET CG C 32.808 0.3 1 21 -1 3 MET N N 120.677 0.3 1 22 0 4 GLY H H 8.429 0.020 1 23 0 4 GLY HA2 H 3.957 0.020 1 24 0 4 GLY HA3 H 3.957 0.020 1 25 0 4 GLY C C 173.528 0.3 1 26 0 4 GLY CA C 45.016 0.3 1 27 0 4 GLY N N 111.081 0.3 1 28 1 5 LYS H H 8.203 0.020 1 29 1 5 LYS HA H 4.641 0.020 1 30 1 5 LYS HB2 H 1.847 0.020 2 31 1 5 LYS HB3 H 1.745 0.020 2 32 1 5 LYS HD2 H 1.710 0.020 1 33 1 5 LYS HD3 H 1.710 0.020 1 34 1 5 LYS HE2 H 3.011 0.020 1 35 1 5 LYS HE3 H 3.011 0.020 1 36 1 5 LYS HG2 H 1.501 0.020 1 37 1 5 LYS HG3 H 1.501 0.020 1 38 1 5 LYS CA C 54.052 0.3 1 39 1 5 LYS CB C 32.664 0.3 1 40 1 5 LYS CD C 28.981 0.3 1 41 1 5 LYS CE C 41.831 0.3 1 42 1 5 LYS CG C 24.333 0.3 1 43 1 5 LYS N N 123.074 0.3 1 44 2 6 PRO HA H 4.526 0.020 1 45 2 6 PRO HB2 H 2.435 0.020 2 46 2 6 PRO HB3 H 1.981 0.020 2 47 2 6 PRO HD2 H 3.924 0.020 2 48 2 6 PRO HD3 H 3.686 0.020 2 49 2 6 PRO HG2 H 2.156 0.020 2 50 2 6 PRO HG3 H 2.082 0.020 2 51 2 6 PRO C C 175.594 0.3 1 52 2 6 PRO CA C 62.956 0.3 1 53 2 6 PRO CB C 32.199 0.3 1 54 2 6 PRO CD C 50.817 0.3 1 55 2 6 PRO CG C 27.464 0.3 1 56 3 7 PHE H H 8.496 0.020 1 57 3 7 PHE HA H 4.387 0.020 1 58 3 7 PHE HB2 H 3.392 0.020 2 59 3 7 PHE HB3 H 2.904 0.020 2 60 3 7 PHE HD1 H 7.224 0.020 1 61 3 7 PHE HD2 H 7.224 0.020 1 62 3 7 PHE HE1 H 7.348 0.020 1 63 3 7 PHE HE2 H 7.348 0.020 1 64 3 7 PHE C C 173.386 0.3 1 65 3 7 PHE CA C 58.973 0.3 1 66 3 7 PHE CB C 39.647 0.3 1 67 3 7 PHE CD1 C 131.868 0.3 1 68 3 7 PHE CD2 C 131.868 0.3 1 69 3 7 PHE CE1 C 131.748 0.3 1 70 3 7 PHE CE2 C 131.748 0.3 1 71 3 7 PHE N N 123.553 0.3 1 72 4 8 PHE H H 7.054 0.020 1 73 4 8 PHE HA H 3.226 0.020 1 74 4 8 PHE HB2 H 2.624 0.020 2 75 4 8 PHE HB3 H 2.182 0.020 2 76 4 8 PHE HD1 H 6.319 0.020 1 77 4 8 PHE HD2 H 6.319 0.020 1 78 4 8 PHE HE1 H 6.971 0.020 1 79 4 8 PHE HE2 H 6.971 0.020 1 80 4 8 PHE HZ H 6.794 0.020 1 81 4 8 PHE CA C 57.521 0.3 1 82 4 8 PHE CB C 42.078 0.3 1 83 4 8 PHE CD1 C 131.012 0.3 1 84 4 8 PHE CD2 C 131.012 0.3 1 85 4 8 PHE CE1 C 130.919 0.3 1 86 4 8 PHE CE2 C 130.919 0.3 1 87 4 8 PHE CZ C 128.799 0.3 1 88 4 8 PHE N N 125.110 0.3 1 89 5 9 THR H H 5.219 0.020 1 90 5 9 THR HA H 3.821 0.020 1 91 5 9 THR HB H 3.976 0.020 1 92 5 9 THR HG2 H 0.917 0.020 1 93 5 9 THR C C 169.113 0.3 1 94 5 9 THR CA C 59.055 0.3 1 95 5 9 THR CB C 68.624 0.3 1 96 5 9 THR CG2 C 19.412 0.3 1 97 6 10 ARG H H 7.889 0.020 1 98 6 10 ARG HA H 4.128 0.020 1 99 6 10 ARG HB2 H 1.946 0.020 2 100 6 10 ARG HB3 H 1.545 0.020 2 101 6 10 ARG HD2 H 3.308 0.020 1 102 6 10 ARG HD3 H 3.308 0.020 1 103 6 10 ARG HE H 7.532 0.020 1 104 6 10 ARG HG2 H 1.726 0.020 2 105 6 10 ARG HG3 H 1.569 0.020 2 106 6 10 ARG C C 175.310 0.3 1 107 6 10 ARG CA C 55.831 0.3 1 108 6 10 ARG CB C 30.877 0.3 1 109 6 10 ARG CD C 42.924 0.3 1 110 6 10 ARG CG C 28.707 0.3 1 111 6 10 ARG CZ C 159.744 0.3 1 112 6 10 ARG N N 120.160 0.3 1 113 6 10 ARG NE N 115.124 0.3 1 114 7 11 ASN H H 8.627 0.020 1 115 7 11 ASN HA H 5.133 0.020 1 116 7 11 ASN HB2 H 2.838 0.020 2 117 7 11 ASN HB3 H 2.609 0.020 2 118 7 11 ASN HD21 H 7.624 0.020 1 119 7 11 ASN HD22 H 7.018 0.020 1 120 7 11 ASN CA C 48.932 0.3 1 121 7 11 ASN CB C 39.601 0.3 1 122 7 11 ASN CG C 177.322 0.3 1 123 7 11 ASN N N 121.674 0.3 1 124 7 11 ASN ND2 N 113.215 0.3 1 125 8 12 PRO HA H 4.038 0.020 1 126 8 12 PRO HB2 H 2.189 0.020 2 127 8 12 PRO HB3 H 2.076 0.020 2 128 8 12 PRO HD2 H 4.217 0.020 2 129 8 12 PRO HD3 H 4.055 0.020 2 130 8 12 PRO HG2 H 2.194 0.020 2 131 8 12 PRO HG3 H 1.940 0.020 2 132 8 12 PRO C C 178.037 0.3 1 133 8 12 PRO CA C 64.935 0.3 1 134 8 12 PRO CB C 31.924 0.3 1 135 8 12 PRO CD C 50.853 0.3 1 136 8 12 PRO CG C 27.614 0.3 1 137 9 13 SER H H 7.950 0.020 1 138 9 13 SER HA H 4.306 0.020 1 139 9 13 SER HB2 H 3.906 0.020 1 140 9 13 SER HB3 H 3.906 0.020 1 141 9 13 SER C C 175.310 0.3 1 142 9 13 SER CA C 60.471 0.3 1 143 9 13 SER CB C 62.607 0.3 1 144 9 13 SER N N 111.181 0.3 1 145 10 14 GLU H H 8.075 0.020 1 146 10 14 GLU HA H 4.361 0.020 1 147 10 14 GLU HB2 H 2.372 0.020 2 148 10 14 GLU HB3 H 2.331 0.020 2 149 10 14 GLU HG2 H 2.238 0.020 1 150 10 14 GLU HG3 H 2.238 0.020 1 151 10 14 GLU C C 176.492 0.3 1 152 10 14 GLU CA C 55.794 0.3 1 153 10 14 GLU CB C 30.378 0.3 1 154 10 14 GLU CG C 37.183 0.3 1 155 10 14 GLU N N 120.275 0.3 1 156 11 15 LEU H H 7.237 0.020 1 157 11 15 LEU HA H 4.424 0.020 1 158 11 15 LEU HB2 H 2.173 0.020 2 159 11 15 LEU HB3 H 1.808 0.020 2 160 11 15 LEU HD1 H 0.959 0.020 1 161 11 15 LEU HD2 H 0.778 0.020 1 162 11 15 LEU HG H 1.727 0.020 1 163 11 15 LEU C C 176.950 0.3 1 164 11 15 LEU CA C 55.210 0.3 1 165 11 15 LEU CB C 42.571 0.3 1 166 11 15 LEU CD1 C 28.160 0.3 1 167 11 15 LEU CD2 C 24.333 0.3 1 168 11 15 LEU CG C 27.067 0.3 1 169 11 15 LEU N N 120.061 0.3 1 170 12 16 LYS H H 8.348 0.020 1 171 12 16 LYS HA H 4.562 0.020 1 172 12 16 LYS HB2 H 1.634 0.020 2 173 12 16 LYS HB3 H 1.533 0.020 2 174 12 16 LYS HD2 H 1.617 0.020 1 175 12 16 LYS HD3 H 1.617 0.020 1 176 12 16 LYS HE2 H 2.929 0.020 1 177 12 16 LYS HE3 H 2.929 0.020 1 178 12 16 LYS HG2 H 1.361 0.020 2 179 12 16 LYS HG3 H 1.266 0.020 2 180 12 16 LYS C C 174.569 0.3 1 181 12 16 LYS CA C 54.262 0.3 1 182 12 16 LYS CB C 33.329 0.3 1 183 12 16 LYS CD C 28.981 0.3 1 184 12 16 LYS CE C 42.104 0.3 1 185 12 16 LYS CG C 24.606 0.3 1 186 12 16 LYS N N 122.767 0.3 1 187 13 17 GLY H H 7.454 0.020 1 188 13 17 GLY HA2 H 4.046 0.020 2 189 13 17 GLY HA3 H 3.681 0.020 2 190 13 17 GLY C C 171.936 0.3 1 191 13 17 GLY CA C 44.395 0.3 1 192 13 17 GLY N N 107.447 0.3 1 193 14 18 LYS H H 8.065 0.020 1 194 14 18 LYS HA H 4.541 0.020 1 195 14 18 LYS HB2 H 1.654 0.020 1 196 14 18 LYS HB3 H 1.654 0.020 1 197 14 18 LYS HD2 H 1.652 0.020 1 198 14 18 LYS HD3 H 1.652 0.020 1 199 14 18 LYS HE2 H 2.939 0.020 1 200 14 18 LYS HE3 H 2.939 0.020 1 201 14 18 LYS HG2 H 1.450 0.020 2 202 14 18 LYS HG3 H 1.284 0.020 2 203 14 18 LYS C C 175.467 0.3 1 204 14 18 LYS CA C 54.589 0.3 1 205 14 18 LYS CB C 34.870 0.3 1 206 14 18 LYS CD C 29.254 0.3 1 207 14 18 LYS CE C 42.104 0.3 1 208 14 18 LYS CG C 24.880 0.3 1 209 14 18 LYS N N 121.061 0.3 1 210 15 19 PHE H H 9.023 0.020 1 211 15 19 PHE HA H 5.361 0.020 1 212 15 19 PHE HB2 H 3.030 0.020 2 213 15 19 PHE HB3 H 2.953 0.020 2 214 15 19 PHE HD1 H 7.247 0.020 1 215 15 19 PHE HD2 H 7.247 0.020 1 216 15 19 PHE HE1 H 7.201 0.020 1 217 15 19 PHE HE2 H 7.201 0.020 1 218 15 19 PHE HZ H 7.354 0.020 1 219 15 19 PHE C C 175.909 0.3 1 220 15 19 PHE CA C 57.731 0.3 1 221 15 19 PHE CB C 39.790 0.3 1 222 15 19 PHE CD1 C 131.485 0.3 1 223 15 19 PHE CD2 C 131.485 0.3 1 224 15 19 PHE CE1 C 131.198 0.3 1 225 15 19 PHE CE2 C 131.198 0.3 1 226 15 19 PHE CZ C 129.833 0.3 1 227 15 19 PHE N N 125.900 0.3 1 228 16 20 ILE H H 8.908 0.020 1 229 16 20 ILE HA H 4.353 0.020 1 230 16 20 ILE HB H 1.516 0.020 1 231 16 20 ILE HD1 H 0.654 0.020 1 232 16 20 ILE HG12 H 1.287 0.020 2 233 16 20 ILE HG13 H 1.201 0.020 2 234 16 20 ILE HG2 H 0.739 0.020 1 235 16 20 ILE C C 173.749 0.3 1 236 16 20 ILE CA C 59.667 0.3 1 237 16 20 ILE CB C 42.071 0.3 1 238 16 20 ILE CD1 C 13.944 0.3 1 239 16 20 ILE CG1 C 27.887 0.3 1 240 16 20 ILE CG2 C 18.318 0.3 1 241 16 20 ILE N N 125.094 0.3 1 242 17 21 HIS H H 8.728 0.020 1 243 17 21 HIS HA H 5.623 0.020 1 244 17 21 HIS HB2 H 3.160 0.020 1 245 17 21 HIS HB3 H 3.160 0.020 1 246 17 21 HIS HD2 H 7.166 0.020 1 247 17 21 HIS HE1 H 8.339 0.020 1 248 17 21 HIS C C 174.458 0.3 1 249 17 21 HIS CA C 53.931 0.3 1 250 17 21 HIS CB C 31.162 0.3 1 251 17 21 HIS CD2 C 119.823 0.3 1 252 17 21 HIS CE1 C 135.985 0.3 1 253 17 21 HIS N N 125.573 0.3 1 254 18 22 THR H H 8.499 0.020 1 255 18 22 THR HA H 4.642 0.020 1 256 18 22 THR HB H 3.808 0.020 1 257 18 22 THR HG2 H 0.816 0.020 1 258 18 22 THR C C 170.012 0.3 1 259 18 22 THR CA C 59.960 0.3 1 260 18 22 THR CB C 68.882 0.3 1 261 18 22 THR CG2 C 18.865 0.3 1 262 18 22 THR N N 118.051 0.3 1 263 19 23 LYS H H 7.990 0.020 1 264 19 23 LYS HA H 5.597 0.020 1 265 19 23 LYS HB2 H 1.731 0.020 2 266 19 23 LYS HB3 H 1.684 0.020 2 267 19 23 LYS HD2 H 1.696 0.020 1 268 19 23 LYS HD3 H 1.696 0.020 1 269 19 23 LYS HE2 H 2.947 0.020 1 270 19 23 LYS HE3 H 2.947 0.020 1 271 19 23 LYS HG2 H 1.342 0.020 2 272 19 23 LYS HG3 H 1.190 0.020 2 273 19 23 LYS C C 176.274 0.3 1 274 19 23 LYS CA C 54.583 0.3 1 275 19 23 LYS CB C 35.281 0.3 1 276 19 23 LYS CD C 29.254 0.3 1 277 19 23 LYS CE C 42.104 0.3 1 278 19 23 LYS CG C 24.333 0.3 1 279 19 23 LYS N N 127.182 0.3 1 280 20 24 LEU H H 8.531 0.020 1 281 20 24 LEU HA H 5.009 0.020 1 282 20 24 LEU HB2 H 1.776 0.020 2 283 20 24 LEU HB3 H 1.477 0.020 2 284 20 24 LEU HD1 H 0.925 0.020 1 285 20 24 LEU HD2 H 0.885 0.020 1 286 20 24 LEU HG H 1.534 0.020 1 287 20 24 LEU C C 175.026 0.3 1 288 20 24 LEU CA C 52.543 0.3 1 289 20 24 LEU CB C 47.348 0.3 1 290 20 24 LEU CD1 C 23.786 0.3 1 291 20 24 LEU CD2 C 26.520 0.3 1 292 20 24 LEU CG C 26.427 0.3 1 293 20 24 LEU N N 123.400 0.3 1 294 21 25 ARG H H 8.793 0.020 1 295 21 25 ARG HA H 4.857 0.020 1 296 21 25 ARG HB2 H 1.732 0.020 2 297 21 25 ARG HB3 H 1.630 0.020 2 298 21 25 ARG HD2 H 3.173 0.020 2 299 21 25 ARG HD3 H 3.121 0.020 2 300 21 25 ARG HG2 H 1.359 0.020 2 301 21 25 ARG HG3 H 1.283 0.020 2 302 21 25 ARG C C 175.814 0.3 1 303 21 25 ARG CA C 54.844 0.3 1 304 21 25 ARG CB C 31.233 0.3 1 305 21 25 ARG CD C 43.198 0.3 1 306 21 25 ARG CG C 27.340 0.3 1 307 21 25 ARG N N 124.116 0.3 1 308 22 26 LYS H H 8.821 0.020 1 309 22 26 LYS HA H 3.020 0.020 1 310 22 26 LYS HB2 H 1.814 0.020 2 311 22 26 LYS HB3 H 1.113 0.020 2 312 22 26 LYS HD2 H 1.453 0.020 2 313 22 26 LYS HD3 H 1.101 0.020 2 314 22 26 LYS HE2 H 2.677 0.020 2 315 22 26 LYS HE3 H 2.593 0.020 2 316 22 26 LYS HG2 H 1.384 0.020 2 317 22 26 LYS HG3 H -0.352 0.020 2 318 22 26 LYS C C 176.666 0.3 1 319 22 26 LYS CA C 58.717 0.3 1 320 22 26 LYS CB C 32.303 0.3 1 321 22 26 LYS CD C 29.254 0.3 1 322 22 26 LYS CE C 42.651 0.3 1 323 22 26 LYS CG C 26.247 0.3 1 324 22 26 LYS N N 127.509 0.3 1 325 23 27 SER H H 7.361 0.020 1 326 23 27 SER HA H 4.877 0.020 1 327 23 27 SER HB2 H 4.441 0.020 2 328 23 27 SER HB3 H 4.047 0.020 2 329 23 27 SER CA C 57.438 0.3 1 330 23 27 SER CB C 67.265 0.3 1 331 23 27 SER N N 126.811 0.3 1 332 24 28 SER HA H 4.114 0.020 1 333 24 28 SER HB2 H 4.025 0.020 2 334 24 28 SER HB3 H 3.962 0.020 2 335 24 28 SER C C 174.648 0.3 1 336 24 28 SER CA C 61.348 0.3 1 337 24 28 SER CB C 62.108 0.3 1 338 25 29 ARG H H 7.902 0.020 1 339 25 29 ARG HA H 4.454 0.020 1 340 25 29 ARG HB2 H 2.056 0.020 2 341 25 29 ARG HB3 H 1.444 0.020 2 342 25 29 ARG HD2 H 3.144 0.020 1 343 25 29 ARG HD3 H 3.144 0.020 1 344 25 29 ARG HG2 H 1.605 0.020 2 345 25 29 ARG HG3 H 1.562 0.020 2 346 25 29 ARG C C 175.341 0.3 1 347 25 29 ARG CA C 54.822 0.3 1 348 25 29 ARG CB C 29.659 0.3 1 349 25 29 ARG CD C 43.198 0.3 1 350 25 29 ARG CG C 26.793 0.3 1 351 25 29 ARG N N 119.508 0.3 1 352 26 30 GLY H H 7.781 0.020 1 353 26 30 GLY HA2 H 4.451 0.020 2 354 26 30 GLY HA3 H 3.168 0.020 2 355 26 30 GLY CA C 44.473 0.3 1 356 26 30 GLY N N 108.525 0.3 1 357 27 31 PHE HA H 4.469 0.020 1 358 27 31 PHE HB2 H 3.127 0.020 2 359 27 31 PHE HB3 H 2.404 0.020 2 360 27 31 PHE HD1 H 7.099 0.020 1 361 27 31 PHE HD2 H 7.099 0.020 1 362 27 31 PHE HE1 H 7.628 0.020 1 363 27 31 PHE HE2 H 7.628 0.020 1 364 27 31 PHE HZ H 7.295 0.020 1 365 27 31 PHE C C 176.681 0.3 1 366 27 31 PHE CA C 61.294 0.3 1 367 27 31 PHE CB C 40.749 0.3 1 368 27 31 PHE CD1 C 131.533 0.3 1 369 27 31 PHE CD2 C 131.533 0.3 1 370 27 31 PHE CE1 C 132.418 0.3 1 371 27 31 PHE CE2 C 132.418 0.3 1 372 27 31 PHE CZ C 129.762 0.3 1 373 28 32 GLY H H 9.654 0.020 1 374 28 32 GLY HA2 H 4.345 0.020 2 375 28 32 GLY HA3 H 4.007 0.020 2 376 28 32 GLY C C 175.893 0.3 1 377 28 32 GLY CA C 45.893 0.3 1 378 28 32 GLY N N 107.386 0.3 1 379 29 33 PHE H H 7.811 0.020 1 380 29 33 PHE HA H 5.563 0.020 1 381 29 33 PHE HB2 H 3.167 0.020 2 382 29 33 PHE HB3 H 2.934 0.020 2 383 29 33 PHE HD1 H 6.612 0.020 1 384 29 33 PHE HD2 H 6.612 0.020 1 385 29 33 PHE HE1 H 6.347 0.020 1 386 29 33 PHE HE2 H 6.347 0.020 1 387 29 33 PHE HZ H 5.916 0.020 1 388 29 33 PHE C C 171.983 0.3 1 389 29 33 PHE CA C 55.867 0.3 1 390 29 33 PHE CB C 41.358 0.3 1 391 29 33 PHE CD1 C 132.602 0.3 1 392 29 33 PHE CD2 C 132.602 0.3 1 393 29 33 PHE CE1 C 129.790 0.3 1 394 29 33 PHE CE2 C 129.790 0.3 1 395 29 33 PHE CZ C 128.615 0.3 1 396 29 33 PHE N N 119.259 0.3 1 397 30 34 THR H H 9.092 0.020 1 398 30 34 THR HA H 5.726 0.020 1 399 30 34 THR HB H 4.171 0.020 1 400 30 34 THR HG2 H 1.031 0.020 1 401 30 34 THR C C 174.017 0.3 1 402 30 34 THR CA C 58.571 0.3 1 403 30 34 THR CB C 70.593 0.3 1 404 30 34 THR CG2 C 21.872 0.3 1 405 30 34 THR N N 112.197 0.3 1 406 31 35 VAL H H 8.888 0.020 1 407 31 35 VAL HA H 5.399 0.020 1 408 31 35 VAL HB H 1.966 0.020 1 409 31 35 VAL HG1 H 0.909 0.020 1 410 31 35 VAL HG2 H 0.874 0.020 1 411 31 35 VAL C C 175.121 0.3 1 412 31 35 VAL CA C 59.192 0.3 1 413 31 35 VAL CB C 35.084 0.3 1 414 31 35 VAL CG1 C 22.692 0.3 1 415 31 35 VAL CG2 C 20.779 0.3 1 416 31 35 VAL N N 120.351 0.3 1 417 32 36 VAL H H 9.263 0.020 1 418 32 36 VAL HA H 5.331 0.020 1 419 32 36 VAL HB H 2.612 0.020 1 420 32 36 VAL HG1 H 1.184 0.020 1 421 32 36 VAL HG2 H 0.895 0.020 1 422 32 36 VAL C C 174.443 0.3 1 423 32 36 VAL CA C 59.272 0.3 1 424 32 36 VAL CB C 36.688 0.3 1 425 32 36 VAL CG1 C 22.416 0.3 1 426 32 36 VAL CG2 C 18.318 0.3 1 427 32 36 VAL N N 117.481 0.3 1 428 33 37 GLY H H 10.365 0.020 1 429 33 37 GLY HA2 H 5.418 0.020 2 430 33 37 GLY HA3 H 3.922 0.020 2 431 33 37 GLY C C 175.089 0.3 1 432 33 37 GLY CA C 43.527 0.3 1 433 33 37 GLY N N 109.745 0.3 1 434 34 38 GLY H H 8.228 0.020 1 435 34 38 GLY HA2 H 4.198 0.020 2 436 34 38 GLY HA3 H 4.042 0.020 2 437 34 38 GLY C C 175.862 0.3 1 438 34 38 GLY CA C 46.331 0.3 1 439 34 38 GLY N N 104.686 0.3 1 440 35 39 ASP H H 8.863 0.020 1 441 35 39 ASP HA H 4.694 0.020 1 442 35 39 ASP HB2 H 2.703 0.020 2 443 35 39 ASP HB3 H 2.643 0.020 2 444 35 39 ASP C C 175.877 0.3 1 445 35 39 ASP CA C 55.466 0.3 1 446 35 39 ASP CB C 40.827 0.3 1 447 35 39 ASP N N 121.674 0.3 1 448 36 40 GLU H H 7.534 0.020 1 449 36 40 GLU HA H 4.605 0.020 1 450 36 40 GLU HB2 H 2.043 0.020 2 451 36 40 GLU HB3 H 1.512 0.020 2 452 36 40 GLU HG2 H 2.213 0.020 2 453 36 40 GLU HG3 H 2.140 0.020 2 454 36 40 GLU CA C 53.061 0.3 1 455 36 40 GLU CB C 30.682 0.3 1 456 36 40 GLU CG C 35.542 0.3 1 457 36 40 GLU N N 118.153 0.3 1 458 37 41 PRO HA H 4.090 0.020 1 459 37 41 PRO HB2 H 2.159 0.020 2 460 37 41 PRO HB3 H 1.653 0.020 2 461 37 41 PRO HD2 H 3.649 0.020 2 462 37 41 PRO HD3 H 3.598 0.020 2 463 37 41 PRO HG2 H 1.940 0.020 2 464 37 41 PRO HG3 H 1.843 0.020 2 465 37 41 PRO C C 175.199 0.3 1 466 37 41 PRO CA C 63.065 0.3 1 467 37 41 PRO CB C 31.946 0.3 1 468 37 41 PRO CD C 50.580 0.3 1 469 37 41 PRO CG C 27.340 0.3 1 470 38 42 ASP H H 7.846 0.020 1 471 38 42 ASP HA H 2.727 0.020 1 472 38 42 ASP HB2 H 2.423 0.020 2 473 38 42 ASP HB3 H 2.006 0.020 2 474 38 42 ASP C C 172.929 0.3 1 475 38 42 ASP CA C 53.017 0.3 1 476 38 42 ASP CB C 37.703 0.3 1 477 38 42 ASP N N 117.610 0.3 1 478 39 43 GLU H H 6.876 0.020 1 479 39 43 GLU HA H 4.223 0.020 1 480 39 43 GLU HB2 H 1.974 0.020 2 481 39 43 GLU HB3 H 1.713 0.020 2 482 39 43 GLU HG2 H 2.281 0.020 2 483 39 43 GLU HG3 H 2.149 0.020 2 484 39 43 GLU C C 176.693 0.3 1 485 39 43 GLU CA C 54.337 0.3 1 486 39 43 GLU CB C 34.302 0.3 1 487 39 43 GLU CG C 36.636 0.3 1 488 39 43 GLU N N 115.259 0.3 1 489 40 44 PHE H H 8.533 0.020 1 490 40 44 PHE HA H 5.002 0.020 1 491 40 44 PHE HB2 H 3.248 0.020 2 492 40 44 PHE HB3 H 2.865 0.020 2 493 40 44 PHE HD1 H 7.232 0.020 1 494 40 44 PHE HD2 H 7.232 0.020 1 495 40 44 PHE HE1 H 6.911 0.020 1 496 40 44 PHE HE2 H 6.911 0.020 1 497 40 44 PHE HZ H 6.715 0.020 1 498 40 44 PHE C C 175.657 0.3 1 499 40 44 PHE CA C 56.269 0.3 1 500 40 44 PHE CB C 40.431 0.3 1 501 40 44 PHE CD1 C 131.820 0.3 1 502 40 44 PHE CD2 C 131.820 0.3 1 503 40 44 PHE CE1 C 131.389 0.3 1 504 40 44 PHE CE2 C 131.389 0.3 1 505 40 44 PHE CZ C 129.187 0.3 1 506 40 44 PHE N N 122.831 0.3 1 507 41 45 LEU H H 9.335 0.020 1 508 41 45 LEU HA H 5.085 0.020 1 509 41 45 LEU HB2 H 2.022 0.020 2 510 41 45 LEU HB3 H 1.347 0.020 2 511 41 45 LEU HD1 H 0.908 0.020 1 512 41 45 LEU HD2 H 0.829 0.020 1 513 41 45 LEU HG H 1.934 0.020 1 514 41 45 LEU C C 177.139 0.3 1 515 41 45 LEU CA C 53.493 0.3 1 516 41 45 LEU CB C 42.785 0.3 1 517 41 45 LEU CD1 C 25.153 0.3 1 518 41 45 LEU CD2 C 24.880 0.3 1 519 41 45 LEU CG C 26.793 0.3 1 520 41 45 LEU N N 124.500 0.3 1 521 42 46 GLN H H 9.389 0.020 1 522 42 46 GLN HA H 5.603 0.020 1 523 42 46 GLN HB2 H 1.675 0.020 2 524 42 46 GLN HB3 H 1.586 0.020 2 525 42 46 GLN HE21 H 7.875 0.020 1 526 42 46 GLN HE22 H 6.529 0.020 1 527 42 46 GLN HG2 H 2.256 0.020 2 528 42 46 GLN HG3 H 1.868 0.020 2 529 42 46 GLN C C 174.742 0.3 1 530 42 46 GLN CA C 53.200 0.3 1 531 42 46 GLN CB C 37.223 0.3 1 532 42 46 GLN CD C 178.905 0.3 1 533 42 46 GLN CG C 38.276 0.3 1 534 42 46 GLN N N 121.852 0.3 1 535 42 46 GLN NE2 N 111.619 0.3 1 536 43 47 ILE H H 8.441 0.020 1 537 43 47 ILE HA H 4.493 0.020 1 538 43 47 ILE HB H 2.076 0.020 1 539 43 47 ILE HD1 H 0.231 0.020 1 540 43 47 ILE HG12 H 1.489 0.020 2 541 43 47 ILE HG13 H 1.074 0.020 2 542 43 47 ILE HG2 H 0.651 0.020 1 543 43 47 ILE C C 176.492 0.3 1 544 43 47 ILE CA C 58.462 0.3 1 545 43 47 ILE CB C 36.724 0.3 1 546 43 47 ILE CD1 C 11.483 0.3 1 547 43 47 ILE CG1 C 27.067 0.3 1 548 43 47 ILE CG2 C 17.498 0.3 1 549 43 47 ILE N N 119.767 0.3 1 550 44 48 LYS H H 9.108 0.020 1 551 44 48 LYS HA H 4.735 0.020 1 552 44 48 LYS HB2 H 1.942 0.020 2 553 44 48 LYS HB3 H 1.632 0.020 2 554 44 48 LYS C C 174.758 0.3 1 555 44 48 LYS CA C 57.190 0.3 1 556 44 48 LYS CB C 33.985 0.3 1 557 44 48 LYS N N 129.991 0.3 1 558 45 49 SER H H 8.146 0.020 1 559 45 49 SER HA H 4.760 0.020 1 560 45 49 SER HB2 H 3.885 0.020 2 561 45 49 SER HB3 H 3.851 0.020 2 562 45 49 SER C C 171.936 0.3 1 563 45 49 SER CA C 57.475 0.3 1 564 45 49 SER CB C 64.960 0.3 1 565 45 49 SER N N 113.985 0.3 1 566 46 50 LEU H H 8.648 0.020 1 567 46 50 LEU HA H 4.897 0.020 1 568 46 50 LEU HB2 H 1.720 0.020 2 569 46 50 LEU HB3 H 1.327 0.020 2 570 46 50 LEU HD1 H 0.740 0.020 1 571 46 50 LEU HD2 H 0.648 0.020 1 572 46 50 LEU HG H 1.591 0.020 1 573 46 50 LEU C C 176.555 0.3 1 574 46 50 LEU CA C 53.675 0.3 1 575 46 50 LEU CB C 43.141 0.3 1 576 46 50 LEU CD1 C 25.700 0.3 1 577 46 50 LEU CD2 C 25.153 0.3 1 578 46 50 LEU CG C 27.887 0.3 1 579 46 50 LEU N N 122.046 0.3 1 580 47 51 VAL H H 7.681 0.020 1 581 47 51 VAL HA H 3.886 0.020 1 582 47 51 VAL HB H 1.721 0.020 1 583 47 51 VAL HG1 H 0.949 0.020 1 584 47 51 VAL HG2 H 0.821 0.020 1 585 47 51 VAL C C 177.328 0.3 1 586 47 51 VAL CA C 62.352 0.3 1 587 47 51 VAL CB C 32.392 0.3 1 588 47 51 VAL CG1 C 20.779 0.3 1 589 47 51 VAL CG2 C 20.505 0.3 1 590 47 51 VAL N N 123.874 0.3 1 591 48 52 LEU H H 8.844 0.020 1 592 48 52 LEU HA H 3.920 0.020 1 593 48 52 LEU HB2 H 1.658 0.020 2 594 48 52 LEU HB3 H 1.543 0.020 2 595 48 52 LEU HD1 H 0.948 0.020 1 596 48 52 LEU HD2 H 0.891 0.020 1 597 48 52 LEU HG H 1.647 0.020 1 598 48 52 LEU C C 177.139 0.3 1 599 48 52 LEU CA C 57.694 0.3 1 600 48 52 LEU CB C 41.430 0.3 1 601 48 52 LEU CD1 C 24.333 0.3 1 602 48 52 LEU CD2 C 24.059 0.3 1 603 48 52 LEU CG C 26.793 0.3 1 604 48 52 LEU N N 102.419 0.3 1 605 49 53 ASP H H 8.808 0.020 1 606 49 53 ASP HA H 4.388 0.020 1 607 49 53 ASP HB2 H 2.893 0.020 2 608 49 53 ASP HB3 H 2.826 0.020 2 609 49 53 ASP C C 175.278 0.3 1 610 49 53 ASP CA C 55.258 0.3 1 611 49 53 ASP CB C 39.421 0.3 1 612 49 53 ASP N N 118.492 0.3 1 613 50 54 GLY H H 7.699 0.020 1 614 50 54 GLY HA2 H 4.567 0.020 2 615 50 54 GLY HA3 H 3.705 0.020 2 616 50 54 GLY CA C 44.721 0.3 1 617 50 54 GLY N N 106.532 0.3 1 618 51 55 PRO HA H 4.283 0.020 1 619 51 55 PRO HB2 H 2.708 0.020 2 620 51 55 PRO HB3 H 2.489 0.020 2 621 51 55 PRO HD2 H 3.827 0.020 2 622 51 55 PRO HD3 H 3.267 0.020 2 623 51 55 PRO HG2 H 2.718 0.020 2 624 51 55 PRO HG3 H 2.227 0.020 2 625 51 55 PRO C C 180.024 0.3 1 626 51 55 PRO CA C 66.025 0.3 1 627 51 55 PRO CB C 32.089 0.3 1 628 51 55 PRO CD C 48.939 0.3 1 629 51 55 PRO CG C 28.707 0.3 1 630 52 56 ALA H H 8.156 0.020 1 631 52 56 ALA HA H 4.198 0.020 1 632 52 56 ALA HB H 1.580 0.020 1 633 52 56 ALA C C 180.355 0.3 1 634 52 56 ALA CA C 55.466 0.3 1 635 52 56 ALA CB C 19.254 0.3 1 636 52 56 ALA N N 120.332 0.3 1 637 53 57 ALA H H 9.812 0.020 1 638 53 57 ALA HA H 4.091 0.020 1 639 53 57 ALA HB H 1.533 0.020 1 640 53 57 ALA C C 180.450 0.3 1 641 53 57 ALA CA C 54.844 0.3 1 642 53 57 ALA CB C 18.755 0.3 1 643 53 57 ALA N N 125.976 0.3 1 644 54 58 LEU H H 8.324 0.020 1 645 54 58 LEU HA H 4.047 0.020 1 646 54 58 LEU HB2 H 1.753 0.020 2 647 54 58 LEU HB3 H 1.521 0.020 2 648 54 58 LEU HD1 H 0.887 0.020 1 649 54 58 LEU HD2 H 0.799 0.020 1 650 54 58 LEU HG H 1.735 0.020 1 651 54 58 LEU C C 179.330 0.3 1 652 54 58 LEU CA C 57.365 0.3 1 653 54 58 LEU CB C 41.358 0.3 1 654 54 58 LEU CD1 C 22.966 0.3 1 655 54 58 LEU CD2 C 24.333 0.3 1 656 54 58 LEU CG C 27.340 0.3 1 657 54 58 LEU N N 119.259 0.3 1 658 55 59 ASP H H 7.806 0.020 1 659 55 59 ASP HA H 4.433 0.020 1 660 55 59 ASP HB2 H 2.818 0.020 2 661 55 59 ASP HB3 H 2.660 0.020 2 662 55 59 ASP C C 177.864 0.3 1 663 55 59 ASP CA C 56.596 0.3 1 664 55 59 ASP CB C 43.639 0.3 1 665 55 59 ASP N N 118.971 0.3 1 666 56 60 GLY H H 7.422 0.020 1 667 56 60 GLY HA2 H 3.915 0.020 1 668 56 60 GLY HA3 H 3.915 0.020 1 669 56 60 GLY C C 174.742 0.3 1 670 56 60 GLY CA C 46.916 0.3 1 671 56 60 GLY N N 103.224 0.3 1 672 57 61 LYS H H 7.949 0.020 1 673 57 61 LYS HA H 4.350 0.020 1 674 57 61 LYS HB2 H 1.618 0.020 2 675 57 61 LYS HB3 H 1.558 0.020 2 676 57 61 LYS HD2 H 1.680 0.020 1 677 57 61 LYS HD3 H 1.680 0.020 1 678 57 61 LYS HE2 H 3.011 0.020 1 679 57 61 LYS HE3 H 3.011 0.020 1 680 57 61 LYS HG2 H 1.306 0.020 1 681 57 61 LYS HG3 H 1.306 0.020 1 682 57 61 LYS C C 176.823 0.3 1 683 57 61 LYS CA C 57.365 0.3 1 684 57 61 LYS CB C 33.800 0.3 1 685 57 61 LYS CD C 28.981 0.3 1 686 57 61 LYS CE C 42.377 0.3 1 687 57 61 LYS CG C 24.333 0.3 1 688 57 61 LYS N N 118.771 0.3 1 689 58 62 MET H H 8.426 0.020 1 690 58 62 MET HA H 4.000 0.020 1 691 58 62 MET HB2 H 1.734 0.020 2 692 58 62 MET HB3 H 1.600 0.020 2 693 58 62 MET HE H 0.970 0.020 1 694 58 62 MET HG2 H 2.147 0.020 2 695 58 62 MET HG3 H 2.089 0.020 2 696 58 62 MET C C 173.560 0.3 1 697 58 62 MET CA C 55.685 0.3 1 698 58 62 MET CB C 35.868 0.3 1 699 58 62 MET CE C 15.857 0.3 1 700 58 62 MET CG C 30.621 0.3 1 701 58 62 MET N N 119.680 0.3 1 702 59 63 GLU H H 8.518 0.020 1 703 59 63 GLU HA H 4.539 0.020 1 704 59 63 GLU HB2 H 1.601 0.020 2 705 59 63 GLU HB3 H 1.530 0.020 2 706 59 63 GLU HG2 H 2.157 0.020 1 707 59 63 GLU HG3 H 2.157 0.020 1 708 59 63 GLU C C 175.294 0.3 1 709 59 63 GLU CA C 54.442 0.3 1 710 59 63 GLU CB C 34.299 0.3 1 711 59 63 GLU CG C 36.089 0.3 1 712 59 63 GLU N N 121.201 0.3 1 713 60 64 THR H H 8.482 0.020 1 714 60 64 THR HA H 3.574 0.020 1 715 60 64 THR HB H 3.931 0.020 1 716 60 64 THR HG2 H 1.309 0.020 1 717 60 64 THR C C 176.287 0.3 1 718 60 64 THR CA C 64.929 0.3 1 719 60 64 THR CB C 69.381 0.3 1 720 60 64 THR CG2 C 21.872 0.3 1 721 60 64 THR N N 117.131 0.3 1 722 61 65 GLY H H 10.118 0.020 1 723 61 65 GLY HA2 H 4.682 0.020 2 724 61 65 GLY HA3 H 3.389 0.020 2 725 61 65 GLY C C 174.963 0.3 1 726 61 65 GLY CA C 44.248 0.3 1 727 61 65 GLY N N 117.385 0.3 1 728 62 66 ASP H H 8.119 0.020 1 729 62 66 ASP HA H 4.514 0.020 1 730 62 66 ASP HB2 H 2.554 0.020 2 731 62 66 ASP HB3 H 2.227 0.020 2 732 62 66 ASP C C 175.278 0.3 1 733 62 66 ASP CA C 56.525 0.3 1 734 62 66 ASP CB C 40.717 0.3 1 735 62 66 ASP N N 126.109 0.3 1 736 63 67 VAL H H 8.705 0.020 1 737 63 67 VAL HA H 4.362 0.020 1 738 63 67 VAL HB H 1.722 0.020 1 739 63 67 VAL HG1 H 0.656 0.020 1 740 63 67 VAL HG2 H 0.241 0.020 1 741 63 67 VAL C C 176.823 0.3 1 742 63 67 VAL CA C 61.129 0.3 1 743 63 67 VAL CB C 34.299 0.3 1 744 63 67 VAL CG1 C 22.419 0.3 1 745 63 67 VAL CG2 C 19.685 0.3 1 746 63 67 VAL N N 122.920 0.3 1 747 64 68 ILE H H 8.526 0.020 1 748 64 68 ILE HA H 3.821 0.020 1 749 64 68 ILE HB H 1.687 0.020 1 750 64 68 ILE HD1 H 0.882 0.020 1 751 64 68 ILE HG12 H 1.520 0.020 2 752 64 68 ILE HG13 H 0.544 0.020 2 753 64 68 ILE HG2 H 0.631 0.020 1 754 64 68 ILE C C 172.614 0.3 1 755 64 68 ILE CA C 62.590 0.3 1 756 64 68 ILE CB C 37.152 0.3 1 757 64 68 ILE CD1 C 13.670 0.3 1 758 64 68 ILE CG1 C 27.614 0.3 1 759 64 68 ILE CG2 C 18.045 0.3 1 760 64 68 ILE N N 126.896 0.3 1 761 65 69 VAL H H 8.763 0.020 1 762 65 69 VAL HA H 3.888 0.020 1 763 65 69 VAL HB H 1.756 0.020 1 764 65 69 VAL HG1 H 0.961 0.020 1 765 65 69 VAL HG2 H 0.718 0.020 1 766 65 69 VAL C C 176.524 0.3 1 767 65 69 VAL CA C 64.219 0.3 1 768 65 69 VAL CB C 32.783 0.3 1 769 65 69 VAL CG1 C 21.872 0.3 1 770 65 69 VAL CG2 C 23.513 0.3 1 771 65 69 VAL N N 128.813 0.3 1 772 66 70 SER H H 7.848 0.020 1 773 66 70 SER HA H 5.286 0.020 1 774 66 70 SER HB2 H 3.560 0.020 2 775 66 70 SER HB3 H 3.488 0.020 2 776 66 70 SER C C 172.330 0.3 1 777 66 70 SER CA C 56.781 0.3 1 778 66 70 SER CB C 65.958 0.3 1 779 66 70 SER N N 110.793 0.3 1 780 67 71 VAL H H 8.286 0.020 1 781 67 71 VAL HA H 4.405 0.020 1 782 67 71 VAL HB H 1.626 0.020 1 783 67 71 VAL HG1 H 0.558 0.020 1 784 67 71 VAL HG2 H 0.462 0.020 1 785 67 71 VAL C C 176.051 0.3 1 786 67 71 VAL CA C 60.910 0.3 1 787 67 71 VAL CB C 33.658 0.3 1 788 67 71 VAL CG1 C 21.558 0.3 1 789 67 71 VAL CG2 C 21.052 0.3 1 790 67 71 VAL N N 121.713 0.3 1 791 68 72 ASN H H 9.942 0.020 1 792 68 72 ASN HA H 4.550 0.020 1 793 68 72 ASN HB2 H 3.156 0.020 2 794 68 72 ASN HB3 H 2.906 0.020 2 795 68 72 ASN HD21 H 7.993 0.020 1 796 68 72 ASN HD22 H 6.929 0.020 1 797 68 72 ASN C C 171.920 0.3 1 798 68 72 ASN CA C 54.383 0.3 1 799 68 72 ASN CB C 36.297 0.3 1 800 68 72 ASN CG C 177.233 0.3 1 801 68 72 ASN N N 128.143 0.3 1 802 68 72 ASN ND2 N 112.419 0.3 1 803 69 73 ASP H H 8.854 0.020 1 804 69 73 ASP HA H 4.275 0.020 1 805 69 73 ASP HB2 H 2.889 0.020 2 806 69 73 ASP HB3 H 2.824 0.020 2 807 69 73 ASP C C 175.278 0.3 1 808 69 73 ASP CA C 55.831 0.3 1 809 69 73 ASP CB C 40.075 0.3 1 810 69 73 ASP N N 114.110 0.3 1 811 70 74 THR H H 7.935 0.020 1 812 70 74 THR HA H 4.333 0.020 1 813 70 74 THR HB H 4.061 0.020 1 814 70 74 THR HG2 H 1.081 0.020 1 815 70 74 THR C C 172.913 0.3 1 816 70 74 THR CA C 62.152 0.3 1 817 70 74 THR CB C 70.165 0.3 1 818 70 74 THR CG2 C 21.052 0.3 1 819 70 74 THR N N 118.338 0.3 1 820 71 75 CYS H H 9.082 0.020 1 821 71 75 CYS HA H 4.545 0.020 1 822 71 75 CYS HB2 H 3.228 0.020 2 823 71 75 CYS HB3 H 2.811 0.020 2 824 71 75 CYS C C 175.735 0.3 1 825 71 75 CYS CA C 59.558 0.3 1 826 71 75 CYS CB C 27.098 0.3 1 827 71 75 CYS N N 129.446 0.3 1 828 72 76 VAL H H 8.700 0.020 1 829 72 76 VAL HA H 3.950 0.020 1 830 72 76 VAL HB H 2.071 0.020 1 831 72 76 VAL HG1 H 0.417 0.020 1 832 72 76 VAL HG2 H 0.280 0.020 1 833 72 76 VAL C C 176.934 0.3 1 834 72 76 VAL CA C 59.850 0.3 1 835 72 76 VAL CB C 30.520 0.3 1 836 72 76 VAL CG1 C 19.138 0.3 1 837 72 76 VAL CG2 C 20.232 0.3 1 838 72 76 VAL N N 121.291 0.3 1 839 73 77 LEU H H 7.818 0.020 1 840 73 77 LEU HA H 4.626 0.020 1 841 73 77 LEU HB2 H 1.990 0.020 2 842 73 77 LEU HB3 H 1.866 0.020 2 843 73 77 LEU HD1 H 1.070 0.020 1 844 73 77 LEU HD2 H 0.702 0.020 1 845 73 77 LEU HG H 1.940 0.020 1 846 73 77 LEU C C 178.101 0.3 1 847 73 77 LEU CA C 56.525 0.3 1 848 73 77 LEU CB C 40.431 0.3 1 849 73 77 LEU CD1 C 22.966 0.3 1 850 73 77 LEU CD2 C 25.426 0.3 1 851 73 77 LEU CG C 26.427 0.3 1 852 73 77 LEU N N 124.479 0.3 1 853 74 78 GLY H H 9.724 0.020 1 854 74 78 GLY HA2 H 4.633 0.020 2 855 74 78 GLY HA3 H 3.917 0.020 2 856 74 78 GLY C C 174.837 0.3 1 857 74 78 GLY CA C 45.783 0.3 1 858 74 78 GLY N N 116.369 0.3 1 859 75 79 HIS H H 8.289 0.020 1 860 75 79 HIS HA H 4.745 0.020 1 861 75 79 HIS HB2 H 3.418 0.020 2 862 75 79 HIS HB3 H 3.148 0.020 2 863 75 79 HIS HD2 H 6.462 0.020 1 864 75 79 HIS HE1 H 7.655 0.020 1 865 75 79 HIS C C 176.382 0.3 1 866 75 79 HIS CA C 56.534 0.3 1 867 75 79 HIS CB C 31.533 0.3 1 868 75 79 HIS CD2 C 117.713 0.3 1 869 75 79 HIS CE1 C 139.077 0.3 1 870 75 79 HIS N N 123.611 0.3 1 871 76 80 THR H H 8.642 0.020 1 872 76 80 THR HA H 4.660 0.020 1 873 76 80 THR HB H 4.850 0.020 1 874 76 80 THR HG2 H 1.237 0.020 1 875 76 80 THR C C 175.341 0.3 1 876 76 80 THR CA C 60.435 0.3 1 877 76 80 THR CB C 71.092 0.3 1 878 76 80 THR CG2 C 21.872 0.3 1 879 76 80 THR N N 110.295 0.3 1 880 77 81 HIS H H 8.502 0.020 1 881 77 81 HIS HA H 3.852 0.020 1 882 77 81 HIS HB2 H 3.353 0.020 2 883 77 81 HIS HB3 H 3.210 0.020 2 884 77 81 HIS HE1 H 7.931 0.020 1 885 77 81 HIS C C 176.886 0.3 1 886 77 81 HIS CA C 60.325 0.3 1 887 77 81 HIS CB C 28.381 0.3 1 888 77 81 HIS CE1 C 137.584 0.3 1 889 77 81 HIS N N 120.796 0.3 1 890 78 82 ALA H H 8.693 0.020 1 891 78 82 ALA HA H 4.127 0.020 1 892 78 82 ALA HB H 1.457 0.020 1 893 78 82 ALA C C 180.970 0.3 1 894 78 82 ALA CA C 54.991 0.3 1 895 78 82 ALA CB C 18.613 0.3 1 896 78 82 ALA N N 117.840 0.3 1 897 79 83 GLN H H 7.834 0.020 1 898 79 83 GLN HA H 3.971 0.020 1 899 79 83 GLN HB2 H 2.461 0.020 2 900 79 83 GLN HB3 H 1.973 0.020 2 901 79 83 GLN HE21 H 7.332 0.020 1 902 79 83 GLN HE22 H 6.511 0.020 1 903 79 83 GLN HG2 H 2.463 0.020 2 904 79 83 GLN HG3 H 2.338 0.020 2 905 79 83 GLN C C 179.598 0.3 1 906 79 83 GLN CA C 58.754 0.3 1 907 79 83 GLN CB C 29.379 0.3 1 908 79 83 GLN CD C 179.812 0.3 1 909 79 83 GLN CG C 34.722 0.3 1 910 79 83 GLN N N 117.111 0.3 1 911 79 83 GLN NE2 N 110.862 0.3 1 912 80 84 VAL H H 8.235 0.020 1 913 80 84 VAL HA H 3.880 0.020 1 914 80 84 VAL HB H 1.988 0.020 1 915 80 84 VAL HG1 H 1.004 0.020 1 916 80 84 VAL HG2 H 1.004 0.020 1 917 80 84 VAL C C 177.170 0.3 1 918 80 84 VAL CA C 65.623 0.3 1 919 80 84 VAL CB C 31.376 0.3 1 920 80 84 VAL CG1 C 24.333 0.3 1 921 80 84 VAL CG2 C 21.872 0.3 1 922 80 84 VAL N N 120.198 0.3 1 923 81 85 VAL H H 8.428 0.020 1 924 81 85 VAL HA H 3.669 0.020 1 925 81 85 VAL HB H 2.144 0.020 1 926 81 85 VAL HG1 H 0.926 0.020 1 927 81 85 VAL HG2 H 0.926 0.020 1 928 81 85 VAL C C 177.296 0.3 1 929 81 85 VAL CA C 67.888 0.3 1 930 81 85 VAL CB C 31.455 0.3 1 931 81 85 VAL CG1 C 24.059 0.3 1 932 81 85 VAL CG2 C 22.419 0.3 1 933 81 85 VAL N N 121.713 0.3 1 934 82 86 LYS H H 7.618 0.020 1 935 82 86 LYS HA H 4.170 0.020 1 936 82 86 LYS HB2 H 1.948 0.020 1 937 82 86 LYS HB3 H 1.948 0.020 1 938 82 86 LYS HD2 H 1.713 0.020 1 939 82 86 LYS HD3 H 1.713 0.020 1 940 82 86 LYS HE2 H 2.977 0.020 1 941 82 86 LYS HE3 H 2.977 0.020 1 942 82 86 LYS HG2 H 1.503 0.020 1 943 82 86 LYS HG3 H 1.503 0.020 1 944 82 86 LYS C C 179.252 0.3 1 945 82 86 LYS CA C 58.937 0.3 1 946 82 86 LYS CB C 31.924 0.3 1 947 82 86 LYS CD C 28.707 0.3 1 948 82 86 LYS CE C 41.831 0.3 1 949 82 86 LYS CG C 25.153 0.3 1 950 82 86 LYS N N 118.416 0.3 1 951 83 87 ILE H H 7.294 0.020 1 952 83 87 ILE HA H 3.630 0.020 1 953 83 87 ILE HB H 1.778 0.020 1 954 83 87 ILE HD1 H 0.809 0.020 1 955 83 87 ILE HG12 H 1.935 0.020 2 956 83 87 ILE HG13 H 1.001 0.020 2 957 83 87 ILE HG2 H 0.558 0.020 1 958 83 87 ILE C C 179.031 0.3 1 959 83 87 ILE CA C 65.550 0.3 1 960 83 87 ILE CB C 37.625 0.3 1 961 83 87 ILE CD1 C 13.944 0.3 1 962 83 87 ILE CG1 C 28.160 0.3 1 963 83 87 ILE CG2 C 16.404 0.3 1 964 83 87 ILE N N 119.870 0.3 1 965 84 88 PHE H H 7.535 0.020 1 966 84 88 PHE HA H 4.500 0.020 1 967 84 88 PHE HB2 H 3.670 0.020 2 968 84 88 PHE HB3 H 3.128 0.020 2 969 84 88 PHE HD1 H 7.131 0.020 1 970 84 88 PHE HD2 H 7.131 0.020 1 971 84 88 PHE HE1 H 6.953 0.020 1 972 84 88 PHE HE2 H 6.953 0.020 1 973 84 88 PHE HZ H 6.878 0.020 1 974 84 88 PHE C C 179.031 0.3 1 975 84 88 PHE CA C 61.969 0.3 1 976 84 88 PHE CB C 38.364 0.3 1 977 84 88 PHE CD1 C 131.509 0.3 1 978 84 88 PHE CD2 C 131.509 0.3 1 979 84 88 PHE CE1 C 130.647 0.3 1 980 84 88 PHE CE2 C 130.647 0.3 1 981 84 88 PHE N N 117.008 0.3 1 982 85 89 GLN H H 9.252 0.020 1 983 85 89 GLN HA H 3.829 0.020 1 984 85 89 GLN HB2 H 2.082 0.020 1 985 85 89 GLN HB3 H 2.082 0.020 1 986 85 89 GLN HE21 H 7.335 0.020 1 987 85 89 GLN HE22 H 6.796 0.020 1 988 85 89 GLN HG2 H 2.267 0.020 2 989 85 89 GLN HG3 H 1.976 0.020 2 990 85 89 GLN C C 176.224 0.3 1 991 85 89 GLN CA C 58.961 0.3 1 992 85 89 GLN CB C 29.112 0.3 1 993 85 89 GLN CD C 179.510 0.3 1 994 85 89 GLN CG C 33.629 0.3 1 995 85 89 GLN N N 120.395 0.3 1 996 85 89 GLN NE2 N 110.886 0.3 1 997 86 90 SER H H 7.609 0.020 1 998 86 90 SER HA H 4.294 0.020 1 999 86 90 SER HB2 H 4.034 0.020 1 1000 86 90 SER HB3 H 4.034 0.020 1 1001 86 90 SER C C 174.553 0.3 1 1002 86 90 SER CA C 59.850 0.3 1 1003 86 90 SER CB C 63.748 0.3 1 1004 86 90 SER N N 110.743 0.3 1 1005 87 91 ILE H H 7.452 0.020 1 1006 87 91 ILE HA H 4.338 0.020 1 1007 87 91 ILE HB H 2.123 0.020 1 1008 87 91 ILE HD1 H 1.005 0.020 1 1009 87 91 ILE HG12 H 2.147 0.020 2 1010 87 91 ILE HG13 H 1.524 0.020 2 1011 87 91 ILE HG2 H 1.229 0.020 1 1012 87 91 ILE CA C 59.338 0.3 1 1013 87 91 ILE CB C 38.527 0.3 1 1014 87 91 ILE CD1 C 13.123 0.3 1 1015 87 91 ILE CG1 C 27.887 0.3 1 1016 87 91 ILE CG2 C 17.224 0.3 1 1017 87 91 ILE N N 126.780 0.3 1 1018 88 92 PRO HA H 4.488 0.020 1 1019 88 92 PRO HB2 H 2.340 0.020 2 1020 88 92 PRO HB3 H 1.828 0.020 2 1021 88 92 PRO HD2 H 4.108 0.020 2 1022 88 92 PRO HD3 H 3.657 0.020 2 1023 88 92 PRO HG2 H 2.030 0.020 1 1024 88 92 PRO HG3 H 2.030 0.020 1 1025 88 92 PRO C C 176.776 0.3 1 1026 88 92 PRO CA C 62.737 0.3 1 1027 88 92 PRO CB C 32.303 0.3 1 1028 88 92 PRO CD C 50.853 0.3 1 1029 88 92 PRO CG C 27.340 0.3 1 1030 89 93 ILE H H 8.341 0.020 1 1031 89 93 ILE HA H 3.075 0.020 1 1032 89 93 ILE HB H 1.627 0.020 1 1033 89 93 ILE HD1 H 0.841 0.020 1 1034 89 93 ILE HG12 H 1.546 0.020 2 1035 89 93 ILE HG13 H 1.041 0.020 2 1036 89 93 ILE HG2 H 0.725 0.020 1 1037 89 93 ILE C C 177.880 0.3 1 1038 89 93 ILE CA C 64.490 0.3 1 1039 89 93 ILE CB C 36.795 0.3 1 1040 89 93 ILE CD1 C 12.850 0.3 1 1041 89 93 ILE CG1 C 28.434 0.3 1 1042 89 93 ILE CG2 C 17.224 0.3 1 1043 89 93 ILE N N 121.080 0.3 1 1044 90 94 GLY H H 8.605 0.020 1 1045 90 94 GLY HA2 H 4.431 0.020 2 1046 90 94 GLY HA3 H 3.548 0.020 2 1047 90 94 GLY C C 173.686 0.3 1 1048 90 94 GLY CA C 44.870 0.3 1 1049 90 94 GLY N N 117.035 0.3 1 1050 91 95 ALA H H 7.990 0.020 1 1051 91 95 ALA HA H 4.707 0.020 1 1052 91 95 ALA HB H 1.624 0.020 1 1053 91 95 ALA C C 175.956 0.3 1 1054 91 95 ALA CA C 51.165 0.3 1 1055 91 95 ALA CB C 20.253 0.3 1 1056 91 95 ALA N N 125.208 0.3 1 1057 92 96 SER H H 8.386 0.020 1 1058 92 96 SER HA H 5.904 0.020 1 1059 92 96 SER HB2 H 3.686 0.020 2 1060 92 96 SER HB3 H 3.574 0.020 2 1061 92 96 SER C C 173.496 0.3 1 1062 92 96 SER CA C 57.475 0.3 1 1063 92 96 SER CB C 66.315 0.3 1 1064 92 96 SER N N 113.080 0.3 1 1065 93 97 VAL H H 9.110 0.020 1 1066 93 97 VAL HA H 4.919 0.020 1 1067 93 97 VAL HB H 1.888 0.020 1 1068 93 97 VAL HG1 H 0.844 0.020 1 1069 93 97 VAL HG2 H 0.522 0.020 1 1070 93 97 VAL C C 172.204 0.3 1 1071 93 97 VAL CA C 58.900 0.3 1 1072 93 97 VAL CB C 35.868 0.3 1 1073 93 97 VAL CG1 C 22.692 0.3 1 1074 93 97 VAL CG2 C 21.052 0.3 1 1075 93 97 VAL N N 120.256 0.3 1 1076 94 98 ASP H H 8.370 0.020 1 1077 94 98 ASP HA H 5.204 0.020 1 1078 94 98 ASP HB2 H 2.673 0.020 2 1079 94 98 ASP HB3 H 2.626 0.020 2 1080 94 98 ASP C C 175.846 0.3 1 1081 94 98 ASP CA C 53.566 0.3 1 1082 94 98 ASP CB C 43.284 0.3 1 1083 94 98 ASP N N 126.186 0.3 1 1084 95 99 LEU H H 9.121 0.020 1 1085 95 99 LEU HA H 5.079 0.020 1 1086 95 99 LEU HB2 H 1.498 0.020 2 1087 95 99 LEU HB3 H 1.111 0.020 2 1088 95 99 LEU HD1 H 0.943 0.020 1 1089 95 99 LEU HD2 H 0.544 0.020 1 1090 95 99 LEU HG H 1.526 0.020 1 1091 95 99 LEU C C 174.648 0.3 1 1092 95 99 LEU CA C 53.602 0.3 1 1093 95 99 LEU CB C 45.922 0.3 1 1094 95 99 LEU CD1 C 25.426 0.3 1 1095 95 99 LEU CD2 C 25.700 0.3 1 1096 95 99 LEU CG C 26.520 0.3 1 1097 95 99 LEU N N 124.883 0.3 1 1098 96 100 GLU H H 8.068 0.020 1 1099 96 100 GLU HA H 4.979 0.020 1 1100 96 100 GLU HB2 H 2.123 0.020 2 1101 96 100 GLU HB3 H 1.836 0.020 2 1102 96 100 GLU HG2 H 1.878 0.020 1 1103 96 100 GLU HG3 H 1.878 0.020 1 1104 96 100 GLU C C 174.648 0.3 1 1105 96 100 GLU CA C 55.064 0.3 1 1106 96 100 GLU CB C 32.160 0.3 1 1107 96 100 GLU CG C 36.089 0.3 1 1108 96 100 GLU N N 122.881 0.3 1 1109 97 101 LEU H H 9.396 0.020 1 1110 97 101 LEU HA H 5.598 0.020 1 1111 97 101 LEU HB2 H 1.578 0.020 2 1112 97 101 LEU HB3 H 1.336 0.020 2 1113 97 101 LEU HD1 H 0.653 0.020 1 1114 97 101 LEU HD2 H 0.653 0.020 1 1115 97 101 LEU HG H 1.428 0.020 1 1116 97 101 LEU C C 175.594 0.3 1 1117 97 101 LEU CA C 52.360 0.3 1 1118 97 101 LEU CB C 44.710 0.3 1 1119 97 101 LEU CD1 C 24.880 0.3 1 1120 97 101 LEU CD2 C 24.880 0.3 1 1121 97 101 LEU CG C 27.340 0.3 1 1122 97 101 LEU N N 127.050 0.3 1 1123 98 102 CYS H H 9.048 0.020 1 1124 98 102 CYS HA H 4.917 0.020 1 1125 98 102 CYS HB2 H 2.033 0.020 1 1126 98 102 CYS HB3 H 2.033 0.020 1 1127 98 102 CYS C C 173.433 0.3 1 1128 98 102 CYS CA C 57.000 0.3 1 1129 98 102 CYS CB C 28.800 0.3 1 1130 98 102 CYS N N 119.412 0.3 1 1131 99 103 ARG H H 9.853 0.020 1 1132 99 103 ARG HA H 4.512 0.020 1 1133 99 103 ARG HB2 H 1.647 0.020 1 1134 99 103 ARG HB3 H 1.647 0.020 1 1135 99 103 ARG HD2 H 3.265 0.020 2 1136 99 103 ARG HD3 H 2.724 0.020 2 1137 99 103 ARG HE H 9.035 0.020 1 1138 99 103 ARG HG2 H 1.531 0.020 1 1139 99 103 ARG HG3 H 1.531 0.020 1 1140 99 103 ARG HH11 H 9.778 0.020 1 1141 99 103 ARG HH12 H 8.509 0.020 1 1142 99 103 ARG HH21 H 6.609 0.020 1 1143 99 103 ARG HH22 H 6.609 0.020 1 1144 99 103 ARG C C 174.789 0.3 1 1145 99 103 ARG CA C 56.671 0.3 1 1146 99 103 ARG CB C 33.087 0.3 1 1147 99 103 ARG CD C 42.924 0.3 1 1148 99 103 ARG CG C 25.153 0.3 1 1149 99 103 ARG CZ C 159.777 0.3 1 1150 99 103 ARG N N 107.897 0.3 1 1151 99 103 ARG NE N 115.292 0.3 1 1152 99 103 ARG NH2 N 71.923 0.3 1 1153 100 104 GLY H H 8.754 0.020 1 1154 100 104 GLY HA2 H 4.336 0.020 2 1155 100 104 GLY HA3 H 3.509 0.020 2 1156 100 104 GLY C C 172.976 0.3 1 1157 100 104 GLY CA C 45.491 0.3 1 1158 100 104 GLY N N 116.479 0.3 1 1159 101 105 TYR H H 9.639 0.020 1 1160 101 105 TYR HA H 4.768 0.020 1 1161 101 105 TYR HB2 H 3.177 0.020 2 1162 101 105 TYR HB3 H 2.904 0.020 2 1163 101 105 TYR HD1 H 7.060 0.020 1 1164 101 105 TYR HD2 H 7.060 0.020 1 1165 101 105 TYR HE1 H 6.702 0.020 1 1166 101 105 TYR HE2 H 6.702 0.020 1 1167 101 105 TYR CA C 56.530 0.3 1 1168 101 105 TYR CB C 37.123 0.3 1 1169 101 105 TYR CD1 C 132.897 0.3 1 1170 101 105 TYR CD2 C 132.897 0.3 1 1171 101 105 TYR CE1 C 118.249 0.3 1 1172 101 105 TYR CE2 C 118.249 0.3 1 1173 101 105 TYR N N 124.711 0.3 1 1174 102 106 PRO HA H 4.649 0.020 1 1175 102 106 PRO HB2 H 2.275 0.020 2 1176 102 106 PRO HB3 H 2.100 0.020 2 1177 102 106 PRO HD2 H 3.854 0.020 1 1178 102 106 PRO HD3 H 3.854 0.020 1 1179 102 106 PRO HG2 H 2.081 0.020 1 1180 102 106 PRO HG3 H 2.081 0.020 1 1181 102 106 PRO C C 178.400 0.3 1 1182 102 106 PRO CA C 61.713 0.3 1 1183 102 106 PRO CB C 32.018 0.3 1 1184 102 106 PRO CD C 50.853 0.3 1 1185 102 106 PRO CG C 26.520 0.3 1 1186 103 107 LEU H H 8.734 0.020 1 1187 103 107 LEU HA H 4.456 0.020 1 1188 103 107 LEU HB2 H 1.661 0.020 2 1189 103 107 LEU HB3 H 1.114 0.020 2 1190 103 107 LEU HD1 H 0.820 0.020 1 1191 103 107 LEU HD2 H 0.770 0.020 1 1192 103 107 LEU HG H 1.584 0.020 1 1193 103 107 LEU CA C 53.639 0.3 1 1194 103 107 LEU CB C 41.335 0.3 1 1195 103 107 LEU CD1 C 23.786 0.3 1 1196 103 107 LEU CD2 C 24.606 0.3 1 1197 103 107 LEU CG C 26.793 0.3 1 1198 103 107 LEU N N 121.847 0.3 1 1199 104 108 PRO HA H 4.608 0.020 1 1200 104 108 PRO HB2 H 2.422 0.020 2 1201 104 108 PRO HB3 H 2.192 0.020 2 1202 104 108 PRO HD2 H 4.074 0.020 2 1203 104 108 PRO HD3 H 3.303 0.020 2 1204 104 108 PRO HG2 H 2.335 0.020 2 1205 104 108 PRO HG3 H 1.974 0.020 2 1206 104 108 PRO C C 174.994 0.3 1 1207 104 108 PRO CA C 63.690 0.3 1 1208 104 108 PRO CB C 31.183 0.3 1 1209 104 108 PRO CD C 49.864 0.3 1 1210 104 108 PRO CG C 27.226 0.3 1 1211 105 109 PHE H H 7.167 0.020 1 1212 105 109 PHE HA H 4.745 0.020 1 1213 105 109 PHE HB2 H 3.150 0.020 1 1214 105 109 PHE HB3 H 3.150 0.020 1 1215 105 109 PHE C C 172.834 0.3 1 1216 105 109 PHE CA C 55.319 0.3 1 1217 105 109 PHE CB C 40.289 0.3 1 1218 105 109 PHE N N 116.658 0.3 1 stop_ save_