data_18967 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the C-terminal zinc-binding domain of HPV51 oncoprotein E6 ; _BMRB_accession_number 18967 _BMRB_flat_file_name bmr18967.str _Entry_type original _Submission_date 2013-01-21 _Accession_date 2013-01-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mischo Andre . . 2 Ohlenschlager Oliver . . 3 Gorlach Matthias . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 465 "13C chemical shifts" 337 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-05-13 original author . stop_ _Original_release_date 2013-05-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural insights into a wildtype domain of the oncoprotein E6 and its interaction with a PDZ domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23638119 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mischo Andre . . 2 Ohlenschlager Oliver . . 3 Hortschansky Peter . . 4 Ramachandran Ramadurai . . 5 Gorlach Matthias . . stop_ _Journal_abbreviation 'PLOS One' _Journal_volume 8 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e62584 _Page_last e62584 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name E6 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label E6 $E6 'ZINC ION' $entity_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 8951.278 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; GSHMSRSVYGTTLEAITKKS LYDLSIRCHRCQRPLGPEEK QKLVDEKKRFHEIAGRWTGQ CANCWQRTRQRNETQV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 76 GLY 2 77 SER 3 78 HIS 4 79 MET 5 80 SER 6 81 ARG 7 82 SER 8 83 VAL 9 84 TYR 10 85 GLY 11 86 THR 12 87 THR 13 88 LEU 14 89 GLU 15 90 ALA 16 91 ILE 17 92 THR 18 93 LYS 19 94 LYS 20 95 SER 21 96 LEU 22 97 TYR 23 98 ASP 24 99 LEU 25 100 SER 26 101 ILE 27 102 ARG 28 103 CYS 29 104 HIS 30 105 ARG 31 106 CYS 32 107 GLN 33 108 ARG 34 109 PRO 35 110 LEU 36 111 GLY 37 112 PRO 38 113 GLU 39 114 GLU 40 115 LYS 41 116 GLN 42 117 LYS 43 118 LEU 44 119 VAL 45 120 ASP 46 121 GLU 47 122 LYS 48 123 LYS 49 124 ARG 50 125 PHE 51 126 HIS 52 127 GLU 53 128 ILE 54 129 ALA 55 130 GLY 56 131 ARG 57 132 TRP 58 133 THR 59 134 GLY 60 135 GLN 61 136 CYS 62 137 ALA 63 138 ASN 64 139 CYS 65 140 TRP 66 141 GLN 67 142 ARG 68 143 THR 69 144 ARG 70 145 GLN 71 146 ARG 72 147 ASN 73 148 GLU 74 149 THR 75 150 GLN 76 151 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 PDB 2M3L "Solution Structure Of The C-terminal Zinc-binding Domain Of Hpv51 Oncoprotein E6" 100.00 76 100.00 100.00 1.46e-48 EMBL CRH69907 "Early Protein (E6) [Chlamydia trachomatis]" 94.74 151 98.61 98.61 8.29e-44 GB ALJ32861 "early protein E6 [Human papillomavirus type 51]" 94.74 151 100.00 100.00 1.06e-44 GB ALJ32868 "early protein E6 [Human papillomavirus type 51]" 94.74 151 100.00 100.00 1.06e-44 GB ALJ32875 "early protein E6 [Human papillomavirus type 51]" 94.74 151 100.00 100.00 1.06e-44 GB ALJ32882 "early protein E6 [Human papillomavirus type 51]" 94.74 151 98.61 98.61 8.29e-44 GB ALJ32889 "early protein E6 [Human papillomavirus type 51]" 94.74 151 100.00 100.00 1.06e-44 SP P26554 "RecName: Full=Protein E6" 94.74 151 100.00 100.00 1.06e-44 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $E6 'Human papillomavirus HPV' 10566 Viruses . Human papillomavirus 'TYPE 51' 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' . Escherichia coli 'Bl21 (de3)' pET15B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $E6 1.13 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 90 mM 'natural abundance' L-arginine 45 mM 'natural abundance' L-glutamate 45 mM 'natural abundance' DTT 9 mM 'natural abundance' 'sodium azide' 0.05 w/v 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $E6 0.9 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 90 mM 'natural abundance' L-arginine 45 mM 'natural abundance' L-glutamate 45 mM 'natural abundance' DTT 9 mM 'natural abundance' 'sodium azide' 0.05 w/v 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'collection & processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details 'equipped with CryoProbe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 180 . mM pH 7.4 . pH pressure 1 . atm temperature 283 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name E6 _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 78 3 HIS HA H 4.347 0.020 1 2 78 3 HIS HB2 H 2.802 0.020 1 3 78 3 HIS HB3 H 2.802 0.020 1 4 78 3 HIS HD2 H 6.661 0.020 1 5 78 3 HIS HE1 H 7.434 0.020 1 6 78 3 HIS C C 175.140 0.300 1 7 78 3 HIS CA C 56.358 0.300 1 8 78 3 HIS CB C 30.889 0.300 1 9 78 3 HIS CD2 C 119.190 0.300 1 10 78 3 HIS CE1 C 138.521 0.300 1 11 79 4 MET H H 8.080 0.020 1 12 79 4 MET HA H 4.344 0.020 1 13 79 4 MET HB2 H 1.684 0.020 1 14 79 4 MET HB3 H 1.684 0.020 1 15 79 4 MET HG2 H 2.121 0.020 1 16 79 4 MET HG3 H 2.012 0.020 1 17 79 4 MET C C 175.632 0.300 1 18 79 4 MET CA C 55.001 0.300 1 19 79 4 MET CB C 32.569 0.300 1 20 79 4 MET CG C 31.564 0.300 1 21 79 4 MET N N 122.047 0.250 1 22 80 5 SER H H 8.382 0.020 1 23 80 5 SER HA H 4.176 0.020 1 24 80 5 SER HB2 H 3.614 0.020 1 25 80 5 SER HB3 H 3.571 0.020 1 26 80 5 SER C C 174.383 0.300 1 27 80 5 SER CA C 58.292 0.300 1 28 80 5 SER CB C 63.528 0.300 1 29 80 5 SER N N 118.202 0.250 1 30 81 6 ARG H H 7.978 0.020 1 31 81 6 ARG HA H 4.327 0.020 1 32 81 6 ARG HB2 H 1.756 0.020 1 33 81 6 ARG HB3 H 1.684 0.020 1 34 81 6 ARG HG2 H 1.569 0.020 1 35 81 6 ARG HG3 H 1.506 0.020 1 36 81 6 ARG HD2 H 3.074 0.020 1 37 81 6 ARG HD3 H 2.908 0.020 1 38 81 6 ARG C C 175.037 0.300 1 39 81 6 ARG CA C 56.631 0.300 1 40 81 6 ARG CB C 33.641 0.300 1 41 81 6 ARG CG C 26.798 0.300 1 42 81 6 ARG CD C 44.265 0.300 1 43 81 6 ARG N N 121.228 0.250 1 44 82 7 SER H H 8.272 0.020 1 45 82 7 SER HA H 5.417 0.020 1 46 82 7 SER HB2 H 3.300 0.020 1 47 82 7 SER HB3 H 3.256 0.020 1 48 82 7 SER C C 174.388 0.300 1 49 82 7 SER CA C 57.461 0.300 1 50 82 7 SER CB C 64.295 0.300 1 51 82 7 SER N N 118.087 0.250 1 52 83 8 VAL H H 8.765 0.020 1 53 83 8 VAL HA H 4.662 0.020 1 54 83 8 VAL HB H 2.065 0.020 1 55 83 8 VAL HG1 H 0.716 0.020 1 56 83 8 VAL HG2 H 0.288 0.020 1 57 83 8 VAL C C 174.683 0.300 1 58 83 8 VAL CA C 58.077 0.300 1 59 83 8 VAL CB C 36.499 0.300 1 60 83 8 VAL CG1 C 21.808 0.300 1 61 83 8 VAL CG2 C 19.213 0.300 1 62 83 8 VAL N N 115.639 0.250 1 63 84 9 TYR H H 8.382 0.020 1 64 84 9 TYR HA H 4.752 0.020 1 65 84 9 TYR HB2 H 3.269 0.020 1 66 84 9 TYR HB3 H 2.634 0.020 1 67 84 9 TYR HD2 H 7.013 0.020 1 68 84 9 TYR HD1 H 7.013 0.020 1 69 84 9 TYR HE2 H 6.562 0.020 1 70 84 9 TYR HE1 H 6.562 0.020 1 71 84 9 TYR C C 178.164 0.300 1 72 84 9 TYR CA C 58.228 0.300 1 73 84 9 TYR CB C 38.941 0.300 1 74 84 9 TYR CD1 C 132.617 0.300 1 75 84 9 TYR CD2 C 132.617 0.300 1 76 84 9 TYR CE1 C 118.000 0.300 1 77 84 9 TYR CE2 C 118.000 0.300 1 78 84 9 TYR N N 119.744 0.250 1 79 85 10 GLY H H 10.672 0.020 1 80 85 10 GLY HA2 H 3.583 0.020 1 81 85 10 GLY HA3 H 3.199 0.020 1 82 85 10 GLY C C 174.644 0.300 1 83 85 10 GLY CA C 48.393 0.300 1 84 85 10 GLY N N 110.032 0.250 1 85 86 11 THR H H 8.074 0.020 1 86 86 11 THR HA H 3.910 0.020 1 87 86 11 THR HB H 3.926 0.020 1 88 86 11 THR HG2 H 1.059 0.020 1 89 86 11 THR C C 177.451 0.300 1 90 86 11 THR CA C 64.747 0.300 1 91 86 11 THR CB C 68.016 0.300 1 92 86 11 THR CG2 C 22.128 0.300 1 93 86 11 THR N N 111.381 0.250 1 94 87 12 THR H H 6.919 0.020 1 95 87 12 THR HA H 3.831 0.020 1 96 87 12 THR HB H 4.090 0.020 1 97 87 12 THR HG2 H 1.080 0.020 1 98 87 12 THR C C 175.137 0.300 1 99 87 12 THR CA C 65.061 0.300 1 100 87 12 THR CB C 68.510 0.300 1 101 87 12 THR CG2 C 22.136 0.300 1 102 87 12 THR N N 120.650 0.250 1 103 88 13 LEU H H 7.780 0.020 1 104 88 13 LEU HA H 3.223 0.020 1 105 88 13 LEU HB2 H 1.336 0.020 1 106 88 13 LEU HB3 H 0.367 0.020 1 107 88 13 LEU HG H 0.259 0.020 1 108 88 13 LEU HD1 H -0.628 0.020 1 109 88 13 LEU HD2 H -1.296 0.020 1 110 88 13 LEU C C 179.473 0.300 1 111 88 13 LEU CA C 57.525 0.300 1 112 88 13 LEU CB C 40.410 0.300 1 113 88 13 LEU CG C 25.225 0.300 1 114 88 13 LEU CD1 C 24.310 0.300 1 115 88 13 LEU CD2 C 20.062 0.300 1 116 88 13 LEU N N 123.348 0.250 1 117 89 14 GLU H H 7.736 0.020 1 118 89 14 GLU HA H 3.908 0.020 1 119 89 14 GLU HB2 H 1.707 0.020 1 120 89 14 GLU HB3 H 1.560 0.020 1 121 89 14 GLU HG2 H 2.160 0.020 1 122 89 14 GLU HG3 H 2.034 0.020 1 123 89 14 GLU C C 178.952 0.300 1 124 89 14 GLU CA C 59.122 0.300 1 125 89 14 GLU CB C 29.170 0.300 1 126 89 14 GLU CG C 36.701 0.300 1 127 89 14 GLU N N 119.359 0.250 1 128 90 15 ALA H H 7.069 0.020 1 129 90 15 ALA HA H 3.882 0.020 1 130 90 15 ALA HB H 1.338 0.020 1 131 90 15 ALA C C 180.416 0.300 1 132 90 15 ALA CA C 54.652 0.300 1 133 90 15 ALA CB C 17.930 0.300 1 134 90 15 ALA N N 122.172 0.250 1 135 91 16 ILE H H 8.190 0.020 1 136 91 16 ILE HA H 3.537 0.020 1 137 91 16 ILE HB H 1.528 0.020 1 138 91 16 ILE HG12 H 1.570 0.020 1 139 91 16 ILE HG13 H 0.930 0.020 1 140 91 16 ILE HG2 H 0.766 0.020 1 141 91 16 ILE HD1 H 0.589 0.020 1 142 91 16 ILE C C 178.374 0.300 1 143 91 16 ILE CA C 64.806 0.300 1 144 91 16 ILE CB C 39.261 0.300 1 145 91 16 ILE CG1 C 28.231 0.300 1 146 91 16 ILE CG2 C 16.683 0.300 1 147 91 16 ILE CD1 C 14.607 0.300 1 148 91 16 ILE N N 116.892 0.250 1 149 92 17 THR H H 7.500 0.020 1 150 92 17 THR HA H 3.857 0.020 1 151 92 17 THR HB H 3.835 0.020 1 152 92 17 THR HG2 H 0.891 0.020 1 153 92 17 THR C C 175.415 0.300 1 154 92 17 THR CA C 62.826 0.300 1 155 92 17 THR CB C 71.064 0.300 1 156 92 17 THR CG2 C 21.641 0.300 1 157 92 17 THR N N 107.469 0.250 1 158 93 18 LYS H H 7.602 0.020 1 159 93 18 LYS HA H 3.588 0.020 1 160 93 18 LYS HB2 H 1.886 0.020 1 161 93 18 LYS HB3 H 1.762 0.020 1 162 93 18 LYS HG2 H 1.125 0.020 1 163 93 18 LYS HG3 H 1.058 0.020 1 164 93 18 LYS HD2 H 1.429 0.020 1 165 93 18 LYS HD3 H 1.480 0.020 1 166 93 18 LYS HE2 H 2.798 0.020 1 167 93 18 LYS HE3 H 2.708 0.020 1 168 93 18 LYS C C 174.891 0.300 1 169 93 18 LYS CA C 57.293 0.300 1 170 93 18 LYS CB C 28.848 0.300 1 171 93 18 LYS CG C 24.885 0.300 1 172 93 18 LYS CD C 28.425 0.300 1 173 93 18 LYS CE C 42.179 0.300 1 174 93 18 LYS N N 116.931 0.250 1 175 94 19 LYS H H 7.541 0.020 1 176 94 19 LYS HA H 4.266 0.020 1 177 94 19 LYS HB2 H 1.442 0.020 1 178 94 19 LYS HB3 H 1.230 0.020 1 179 94 19 LYS HG2 H 1.175 0.020 1 180 94 19 LYS HG3 H 1.119 0.020 1 181 94 19 LYS HD2 H 1.420 0.020 1 182 94 19 LYS HD3 H 1.360 0.020 1 183 94 19 LYS HE2 H 2.758 0.020 1 184 94 19 LYS HE3 H 2.699 0.020 1 185 94 19 LYS C C 174.268 0.300 1 186 94 19 LYS CA C 54.077 0.300 1 187 94 19 LYS CB C 36.578 0.300 1 188 94 19 LYS CG C 24.686 0.300 1 189 94 19 LYS CD C 29.257 0.300 1 190 94 19 LYS CE C 42.251 0.300 1 191 94 19 LYS N N 118.742 0.250 1 192 95 20 SER H H 8.095 0.020 1 193 95 20 SER HA H 4.049 0.020 1 194 95 20 SER HB2 H 3.722 0.020 1 195 95 20 SER HB3 H 3.510 0.020 1 196 95 20 SER C C 176.801 0.300 1 197 95 20 SER CA C 56.769 0.300 1 198 95 20 SER CB C 63.965 0.300 1 199 95 20 SER N N 112.229 0.250 1 200 96 21 LEU H H 9.681 0.020 1 201 96 21 LEU HA H 3.423 0.020 1 202 96 21 LEU HB2 H 1.126 0.020 1 203 96 21 LEU HB3 H 0.881 0.020 1 204 96 21 LEU HG H 1.220 0.020 1 205 96 21 LEU HD1 H 0.197 0.020 1 206 96 21 LEU HD2 H 0.164 0.020 1 207 96 21 LEU C C 178.974 0.300 1 208 96 21 LEU CA C 57.461 0.300 1 209 96 21 LEU CB C 41.943 0.300 1 210 96 21 LEU CG C 26.255 0.300 1 211 96 21 LEU CD1 C 24.888 0.300 1 212 96 21 LEU CD2 C 25.222 0.300 1 213 96 21 LEU N N 125.872 0.250 1 214 97 22 TYR H H 7.650 0.020 1 215 97 22 TYR HA H 3.614 0.020 1 216 97 22 TYR HB2 H 2.861 0.020 1 217 97 22 TYR HB3 H 2.657 0.020 1 218 97 22 TYR HD2 H 6.792 0.020 1 219 97 22 TYR HD1 H 6.792 0.020 1 220 97 22 TYR HE2 H 6.659 0.020 1 221 97 22 TYR HE1 H 6.659 0.020 1 222 97 22 TYR C C 175.808 0.300 1 223 97 22 TYR CA C 60.300 0.300 1 224 97 22 TYR CB C 37.153 0.300 1 225 97 22 TYR CD1 C 132.118 0.300 1 226 97 22 TYR CD2 C 132.118 0.300 1 227 97 22 TYR CE1 C 118.548 0.300 1 228 97 22 TYR CE2 C 118.548 0.300 1 229 97 22 TYR N N 115.081 0.250 1 230 98 23 ASP H H 7.391 0.020 1 231 98 23 ASP HA H 4.368 0.020 1 232 98 23 ASP HB2 H 2.571 0.020 1 233 98 23 ASP HB3 H 2.411 0.020 1 234 98 23 ASP C C 176.124 0.300 1 235 98 23 ASP CA C 54.873 0.300 1 236 98 23 ASP CB C 41.861 0.300 1 237 98 23 ASP N N 117.258 0.250 1 238 99 24 LEU H H 6.973 0.020 1 239 99 24 LEU HA H 3.945 0.020 1 240 99 24 LEU HB2 H 1.242 0.020 1 241 99 24 LEU HB3 H 1.013 0.020 1 242 99 24 LEU HG H 1.298 0.020 1 243 99 24 LEU HD1 H 0.456 0.020 1 244 99 24 LEU HD2 H 0.361 0.020 1 245 99 24 LEU C C 175.802 0.300 1 246 99 24 LEU CA C 54.285 0.300 1 247 99 24 LEU CB C 43.953 0.300 1 248 99 24 LEU CG C 25.679 0.300 1 249 99 24 LEU CD1 C 24.169 0.300 1 250 99 24 LEU CD2 C 24.749 0.300 1 251 99 24 LEU N N 122.018 0.250 1 252 100 25 SER HA H 4.221 0.020 1 253 100 25 SER HB2 H 3.700 0.020 1 254 100 25 SER HB3 H 3.614 0.020 1 255 100 25 SER C C 173.633 0.300 1 256 100 25 SER CA C 57.334 0.300 1 257 100 25 SER CB C 61.954 0.300 1 258 101 26 ILE H H 8.450 0.020 1 259 101 26 ILE HA H 4.304 0.020 1 260 101 26 ILE HB H 1.357 0.020 1 261 101 26 ILE HG12 H 1.135 0.020 1 262 101 26 ILE HG13 H 0.714 0.020 1 263 101 26 ILE HG2 H 0.702 0.020 1 264 101 26 ILE HD1 H 0.257 0.020 1 265 101 26 ILE C C 174.538 0.300 1 266 101 26 ILE CA C 59.633 0.300 1 267 101 26 ILE CB C 40.729 0.300 1 268 101 26 ILE CG1 C 26.478 0.300 1 269 101 26 ILE CG2 C 17.815 0.300 1 270 101 26 ILE CD1 C 13.380 0.300 1 271 101 26 ILE N N 128.955 0.250 1 272 102 27 ARG H H 7.650 0.020 1 273 102 27 ARG HA H 4.765 0.020 1 274 102 27 ARG HB2 H 1.333 0.020 1 275 102 27 ARG HB3 H 1.195 0.020 1 276 102 27 ARG HG2 H 1.330 0.020 1 277 102 27 ARG HG3 H 1.069 0.020 1 278 102 27 ARG HD2 H 2.930 0.020 1 279 102 27 ARG HD3 H 2.819 0.020 1 280 102 27 ARG C C 175.580 0.300 1 281 102 27 ARG CA C 54.013 0.300 1 282 102 27 ARG CB C 32.938 0.300 1 283 102 27 ARG CG C 27.833 0.300 1 284 102 27 ARG CD C 43.173 0.300 1 285 102 27 ARG N N 124.504 0.250 1 286 103 28 CYS H H 8.505 0.020 1 287 103 28 CYS HA H 4.330 0.020 1 288 103 28 CYS HB2 H 3.172 0.020 1 289 103 28 CYS HB3 H 2.518 0.020 1 290 103 28 CYS C C 178.309 0.300 1 291 103 28 CYS CA C 58.611 0.300 1 292 103 28 CYS CB C 30.803 0.300 1 293 103 28 CYS N N 123.039 0.250 1 294 104 29 HIS H H 8.687 0.020 1 295 104 29 HIS HA H 3.988 0.020 1 296 104 29 HIS HB2 H 3.129 0.020 1 297 104 29 HIS HB3 H 3.081 0.020 1 298 104 29 HIS HD2 H 6.955 0.020 1 299 104 29 HIS HE1 H 7.332 0.020 1 300 104 29 HIS C C 174.578 0.300 1 301 104 29 HIS CA C 58.611 0.300 1 302 104 29 HIS CB C 29.409 0.300 1 303 104 29 HIS CE1 C 138.125 0.300 1 304 104 29 HIS N N 128.205 0.250 1 305 105 30 ARG H H 8.313 0.020 1 306 105 30 ARG HA H 4.074 0.020 1 307 105 30 ARG HB2 H 1.985 0.020 1 308 105 30 ARG HB3 H 1.371 0.020 1 309 105 30 ARG HG2 H 1.371 0.020 1 310 105 30 ARG HG3 H 1.163 0.020 1 311 105 30 ARG HD2 H 2.988 0.020 1 312 105 30 ARG HD3 H 2.923 0.020 1 313 105 30 ARG C C 177.144 0.300 1 314 105 30 ARG CA C 57.927 0.300 1 315 105 30 ARG CB C 30.044 0.300 1 316 105 30 ARG CG C 27.297 0.300 1 317 105 30 ARG CD C 43.040 0.300 1 318 105 30 ARG N N 122.904 0.250 1 319 106 31 CYS H H 7.774 0.020 1 320 106 31 CYS HA H 4.611 0.020 1 321 106 31 CYS HB2 H 3.000 0.020 1 322 106 31 CYS HB3 H 2.261 0.020 1 323 106 31 CYS C C 176.169 0.300 1 324 106 31 CYS CA C 59.123 0.300 1 325 106 31 CYS CB C 31.987 0.300 1 326 106 31 CYS N N 117.302 0.250 1 327 107 32 GLN H H 7.445 0.020 1 328 107 32 GLN HA H 3.972 0.020 1 329 107 32 GLN HB2 H 2.219 0.020 1 330 107 32 GLN HB3 H 2.207 0.020 1 331 107 32 GLN HG2 H 2.069 0.020 1 332 107 32 GLN HG3 H 1.941 0.020 1 333 107 32 GLN HE21 H 6.994 0.020 1 334 107 32 GLN HE22 H 6.426 0.020 1 335 107 32 GLN C C 174.214 0.300 1 336 107 32 GLN CA C 58.012 0.300 1 337 107 32 GLN CB C 25.775 0.300 1 338 107 32 GLN CG C 33.626 0.300 1 339 107 32 GLN N N 114.676 0.250 1 340 107 32 GLN NE2 N 113.077 0.250 1 341 108 33 ARG H H 8.198 0.020 1 342 108 33 ARG HA H 4.418 0.020 1 343 108 33 ARG HB2 H 1.726 0.020 1 344 108 33 ARG HB3 H 1.604 0.020 1 345 108 33 ARG HG2 H 1.696 0.020 1 346 108 33 ARG HG3 H 1.593 0.020 1 347 108 33 ARG HD2 H 3.125 0.020 1 348 108 33 ARG HD3 H 3.102 0.020 1 349 108 33 ARG C C 176.328 0.300 1 350 108 33 ARG CA C 55.812 0.300 1 351 108 33 ARG CB C 29.930 0.300 1 352 108 33 ARG CG C 27.337 0.300 1 353 108 33 ARG CD C 43.382 0.300 1 354 108 33 ARG N N 123.216 0.250 1 355 109 34 PRO HA H 4.328 0.020 1 356 109 34 PRO HB2 H 2.051 0.020 1 357 109 34 PRO HB3 H 1.630 0.020 1 358 109 34 PRO HG2 H 2.005 0.020 1 359 109 34 PRO HG3 H 1.701 0.020 1 360 109 34 PRO HD2 H 3.757 0.020 1 361 109 34 PRO HD3 H 3.459 0.020 1 362 109 34 PRO C C 177.207 0.300 1 363 109 34 PRO CA C 62.890 0.300 1 364 109 34 PRO CB C 31.342 0.300 1 365 109 34 PRO CG C 27.761 0.300 1 366 109 34 PRO CD C 50.551 0.300 1 367 110 35 LEU H H 8.970 0.020 1 368 110 35 LEU HA H 4.202 0.020 1 369 110 35 LEU HB2 H 1.403 0.020 1 370 110 35 LEU HB3 H 1.311 0.020 1 371 110 35 LEU HG H 1.381 0.020 1 372 110 35 LEU HD1 H 0.464 0.020 1 373 110 35 LEU HD2 H 0.441 0.020 1 374 110 35 LEU C C 178.519 0.300 1 375 110 35 LEU CA C 55.226 0.300 1 376 110 35 LEU CB C 42.773 0.300 1 377 110 35 LEU CG C 29.121 0.300 1 378 110 35 LEU CD1 C 24.174 0.300 1 379 110 35 LEU CD2 C 25.320 0.300 1 380 110 35 LEU N N 125.120 0.250 1 381 111 36 GLY H H 9.243 0.020 1 382 111 36 GLY HA2 H 4.334 0.020 1 383 111 36 GLY HA3 H 3.924 0.020 1 384 111 36 GLY C C 172.771 0.300 1 385 111 36 GLY CA C 44.093 0.300 1 386 111 36 GLY N N 110.726 0.250 1 387 112 37 PRO HA H 3.910 0.020 1 388 112 37 PRO HB2 H 1.978 0.020 1 389 112 37 PRO HB3 H 1.737 0.020 1 390 112 37 PRO HG2 H 2.011 0.020 1 391 112 37 PRO HG3 H 1.869 0.020 1 392 112 37 PRO HD2 H 3.637 0.020 1 393 112 37 PRO HD3 H 3.547 0.020 1 394 112 37 PRO C C 179.071 0.300 1 395 112 37 PRO CA C 65.955 0.300 1 396 112 37 PRO CB C 31.405 0.300 1 397 112 37 PRO CG C 27.420 0.300 1 398 112 37 PRO CD C 49.263 0.300 1 399 113 38 GLU H H 8.895 0.020 1 400 113 38 GLU HA H 3.933 0.020 1 401 113 38 GLU HB2 H 1.894 0.020 1 402 113 38 GLU HB3 H 1.814 0.020 1 403 113 38 GLU HG2 H 2.156 0.020 1 404 113 38 GLU HG3 H 2.192 0.020 1 405 113 38 GLU C C 179.695 0.300 1 406 113 38 GLU CA C 59.633 0.300 1 407 113 38 GLU CB C 27.957 0.300 1 408 113 38 GLU CG C 36.436 0.300 1 409 113 38 GLU N N 117.470 0.250 1 410 114 39 GLU H H 7.404 0.020 1 411 114 39 GLU HA H 3.831 0.020 1 412 114 39 GLU HB2 H 2.251 0.020 1 413 114 39 GLU HB3 H 2.005 0.020 1 414 114 39 GLU HG2 H 2.222 0.020 1 415 114 39 GLU HG3 H 2.321 0.020 1 416 114 39 GLU C C 179.784 0.300 1 417 114 39 GLU CA C 59.058 0.300 1 418 114 39 GLU CB C 31.022 0.300 1 419 114 39 GLU CG C 38.360 0.300 1 420 114 39 GLU N N 120.592 0.250 1 421 115 40 LYS H H 7.787 0.020 1 422 115 40 LYS HA H 3.754 0.020 1 423 115 40 LYS HB2 H 1.841 0.020 1 424 115 40 LYS HB3 H 1.485 0.020 1 425 115 40 LYS HG2 H 0.904 0.020 1 426 115 40 LYS HG3 H 0.864 0.020 1 427 115 40 LYS HD2 H 1.303 0.020 1 428 115 40 LYS HD3 H 1.280 0.020 1 429 115 40 LYS HE2 H 2.683 0.020 1 430 115 40 LYS HE3 H 2.417 0.020 1 431 115 40 LYS C C 177.260 0.300 1 432 115 40 LYS CA C 60.591 0.300 1 433 115 40 LYS CB C 32.747 0.300 1 434 115 40 LYS CG C 27.412 0.300 1 435 115 40 LYS CD C 30.462 0.300 1 436 115 40 LYS CE C 41.773 0.300 1 437 115 40 LYS N N 119.050 0.250 1 438 116 41 GLN H H 7.999 0.020 1 439 116 41 GLN HA H 3.652 0.020 1 440 116 41 GLN HB2 H 2.182 0.020 1 441 116 41 GLN HB3 H 1.857 0.020 1 442 116 41 GLN HG2 H 2.306 0.020 1 443 116 41 GLN HG3 H 2.231 0.020 1 444 116 41 GLN HE21 H 7.787 0.020 1 445 116 41 GLN HE22 H 6.734 0.020 1 446 116 41 GLN C C 177.326 0.300 1 447 116 41 GLN CA C 57.750 0.300 1 448 116 41 GLN CB C 28.325 0.300 1 449 116 41 GLN CG C 33.161 0.300 1 450 116 41 GLN N N 116.815 0.250 1 451 116 41 GLN NE2 N 115.524 0.250 1 452 117 42 LYS H H 7.745 0.020 1 453 117 42 LYS HA H 3.966 0.020 1 454 117 42 LYS HB2 H 1.710 0.020 1 455 117 42 LYS HB3 H 1.570 0.020 1 456 117 42 LYS HG2 H 1.173 0.020 1 457 117 42 LYS HG3 H 1.058 0.020 1 458 117 42 LYS HD2 H 1.259 0.020 1 459 117 42 LYS HD3 H 1.366 0.020 1 460 117 42 LYS HE2 H 2.320 0.020 1 461 117 42 LYS HE3 H 2.715 0.020 1 462 117 42 LYS C C 178.407 0.300 1 463 117 42 LYS CA C 59.059 0.300 1 464 117 42 LYS CB C 32.020 0.300 1 465 117 42 LYS CG C 24.496 0.300 1 466 117 42 LYS CD C 28.751 0.300 1 467 117 42 LYS CE C 41.671 0.300 1 468 117 42 LYS N N 119.290 0.250 1 469 118 43 LEU H H 6.946 0.020 1 470 118 43 LEU HA H 3.639 0.020 1 471 118 43 LEU HB2 H 1.870 0.020 1 472 118 43 LEU HB3 H 0.828 0.020 1 473 118 43 LEU HG H 1.683 0.020 1 474 118 43 LEU HD1 H 0.556 0.020 1 475 118 43 LEU HD2 H 0.290 0.020 1 476 118 43 LEU C C 178.387 0.300 1 477 118 43 LEU CA C 58.993 0.300 1 478 118 43 LEU CB C 40.814 0.300 1 479 118 43 LEU CG C 27.722 0.300 1 480 118 43 LEU CD1 C 26.998 0.300 1 481 118 43 LEU CD2 C 23.365 0.300 1 482 118 43 LEU N N 117.143 0.250 1 483 119 44 VAL H H 7.226 0.020 1 484 119 44 VAL HA H 3.933 0.020 1 485 119 44 VAL HB H 2.153 0.020 1 486 119 44 VAL HG1 H 1.022 0.020 1 487 119 44 VAL HG2 H 0.828 0.020 1 488 119 44 VAL C C 181.923 0.300 1 489 119 44 VAL CA C 65.189 0.300 1 490 119 44 VAL CB C 31.533 0.300 1 491 119 44 VAL CG1 C 23.054 0.300 1 492 119 44 VAL CG2 C 21.095 0.300 1 493 119 44 VAL N N 117.817 0.250 1 494 120 45 ASP H H 9.072 0.020 1 495 120 45 ASP HA H 4.138 0.020 1 496 120 45 ASP HB2 H 2.670 0.020 1 497 120 45 ASP HB3 H 2.549 0.020 1 498 120 45 ASP C C 178.176 0.300 1 499 120 45 ASP CA C 57.525 0.300 1 500 120 45 ASP CB C 40.155 0.300 1 501 120 45 ASP N N 124.253 0.250 1 502 121 46 GLU H H 7.890 0.020 1 503 121 46 GLU HA H 4.138 0.020 1 504 121 46 GLU HB2 H 1.883 0.020 1 505 121 46 GLU HB3 H 1.814 0.020 1 506 121 46 GLU HG2 H 2.321 0.020 1 507 121 46 GLU HG3 H 2.093 0.020 1 508 121 46 GLU C C 174.770 0.300 1 509 121 46 GLU CA C 55.919 0.300 1 510 121 46 GLU CB C 29.110 0.300 1 511 121 46 GLU CG C 36.600 0.300 1 512 121 46 GLU N N 116.083 0.250 1 513 122 47 LYS H H 7.773 0.020 1 514 122 47 LYS HA H 3.857 0.020 1 515 122 47 LYS HB2 H 1.900 0.020 1 516 122 47 LYS HB3 H 1.624 0.020 1 517 122 47 LYS HG2 H 1.120 0.020 1 518 122 47 LYS HG3 H 1.055 0.020 1 519 122 47 LYS HD2 H 1.424 0.020 1 520 122 47 LYS HD3 H 1.381 0.020 1 521 122 47 LYS HE2 H 2.794 0.020 1 522 122 47 LYS HE3 H 2.700 0.020 1 523 122 47 LYS C C 175.338 0.300 1 524 122 47 LYS CA C 56.862 0.300 1 525 122 47 LYS CB C 28.704 0.300 1 526 122 47 LYS CG C 25.029 0.300 1 527 122 47 LYS CD C 29.122 0.300 1 528 122 47 LYS CE C 42.087 0.300 1 529 122 47 LYS N N 116.507 0.250 1 530 123 48 LYS H H 8.313 0.020 1 531 123 48 LYS HA H 4.343 0.020 1 532 123 48 LYS HB2 H 1.430 0.020 1 533 123 48 LYS HB3 H 1.379 0.020 1 534 123 48 LYS HG2 H 1.150 0.020 1 535 123 48 LYS HG3 H 1.073 0.020 1 536 123 48 LYS HD2 H 1.357 0.020 1 537 123 48 LYS HD3 H 1.241 0.020 1 538 123 48 LYS HE2 H 2.560 0.020 1 539 123 48 LYS HE3 H 2.560 0.020 1 540 123 48 LYS C C 175.043 0.300 1 541 123 48 LYS CA C 53.438 0.300 1 542 123 48 LYS CB C 33.321 0.300 1 543 123 48 LYS CG C 24.654 0.300 1 544 123 48 LYS CD C 27.971 0.300 1 545 123 48 LYS CE C 42.157 0.300 1 546 123 48 LYS N N 117.470 0.250 1 547 124 49 ARG H H 7.808 0.020 1 548 124 49 ARG HA H 3.910 0.020 1 549 124 49 ARG HB2 H 1.034 0.020 1 550 124 49 ARG HB3 H 0.923 0.020 1 551 124 49 ARG HG2 H 1.034 0.020 1 552 124 49 ARG HG3 H 0.171 0.020 1 553 124 49 ARG HD2 H 2.434 0.020 1 554 124 49 ARG HD3 H 2.259 0.020 1 555 124 49 ARG C C 174.585 0.300 1 556 124 49 ARG CA C 55.658 0.300 1 557 124 49 ARG CB C 31.791 0.300 1 558 124 49 ARG CG C 28.425 0.300 1 559 124 49 ARG CD C 43.217 0.300 1 560 124 49 ARG N N 117.335 0.250 1 561 125 50 PHE H H 8.751 0.020 1 562 125 50 PHE HA H 4.522 0.020 1 563 125 50 PHE HB2 H 2.878 0.020 1 564 125 50 PHE HB3 H 2.461 0.020 1 565 125 50 PHE HD2 H 6.882 0.020 1 566 125 50 PHE HD1 H 6.882 0.020 1 567 125 50 PHE HE2 H 6.777 0.020 1 568 125 50 PHE HE1 H 6.777 0.020 1 569 125 50 PHE HZ H 7.055 0.020 1 570 125 50 PHE C C 175.775 0.300 1 571 125 50 PHE CA C 57.206 0.300 1 572 125 50 PHE CB C 41.560 0.300 1 573 125 50 PHE CD1 C 131.695 0.300 1 574 125 50 PHE CD2 C 131.695 0.300 1 575 125 50 PHE CE1 C 129.759 0.300 1 576 125 50 PHE CE2 C 129.759 0.300 1 577 125 50 PHE CZ C 129.726 0.300 1 578 125 50 PHE N N 118.241 0.250 1 579 126 51 HIS H H 8.361 0.020 1 580 126 51 HIS HA H 5.353 0.020 1 581 126 51 HIS HB2 H 2.597 0.020 1 582 126 51 HIS HB3 H 2.507 0.020 1 583 126 51 HIS HD2 H 6.640 0.020 1 584 126 51 HIS HE1 H 7.228 0.020 1 585 126 51 HIS C C 175.729 0.300 1 586 126 51 HIS CA C 54.907 0.300 1 587 126 51 HIS CB C 33.130 0.300 1 588 126 51 HIS CE1 C 137.892 0.300 1 589 126 51 HIS N N 118.530 0.250 1 590 127 52 GLU H H 8.758 0.020 1 591 127 52 GLU HA H 3.882 0.020 1 592 127 52 GLU HB2 H 1.396 0.020 1 593 127 52 GLU HB3 H -0.292 0.020 1 594 127 52 GLU HG2 H 1.100 0.020 1 595 127 52 GLU HG3 H 0.273 0.020 1 596 127 52 GLU C C 174.793 0.300 1 597 127 52 GLU CA C 55.035 0.300 1 598 127 52 GLU CB C 29.170 0.300 1 599 127 52 GLU CG C 35.373 0.300 1 600 127 52 GLU N N 131.788 0.250 1 601 128 53 ILE H H 8.703 0.020 1 602 128 53 ILE HA H 3.985 0.020 1 603 128 53 ILE HB H 1.406 0.020 1 604 128 53 ILE HG12 H 1.111 0.020 1 605 128 53 ILE HG13 H 0.627 0.020 1 606 128 53 ILE HG2 H 0.600 0.020 1 607 128 53 ILE HD1 H 0.550 0.020 1 608 128 53 ILE C C 175.891 0.300 1 609 128 53 ILE CA C 60.463 0.300 1 610 128 53 ILE CB C 40.488 0.300 1 611 128 53 ILE CG1 C 27.101 0.300 1 612 128 53 ILE CG2 C 16.637 0.300 1 613 128 53 ILE CD1 C 13.103 0.300 1 614 128 53 ILE N N 128.184 0.250 1 615 129 54 ALA H H 9.154 0.020 1 616 129 54 ALA HA H 3.678 0.020 1 617 129 54 ALA HB H 1.102 0.020 1 618 129 54 ALA C C 177.344 0.300 1 619 129 54 ALA CA C 52.736 0.300 1 620 129 54 ALA CB C 16.845 0.300 1 621 129 54 ALA N N 132.539 0.250 1 622 130 55 GLY H H 8.300 0.020 1 623 130 55 GLY HA2 H 3.700 0.020 1 624 130 55 GLY HA3 H 3.178 0.020 1 625 130 55 GLY C C 173.476 0.300 1 626 130 55 GLY CA C 45.326 0.300 1 627 130 55 GLY N N 102.343 0.250 1 628 131 56 ARG H H 7.432 0.020 1 629 131 56 ARG HA H 4.407 0.020 1 630 131 56 ARG HB2 H 1.719 0.020 1 631 131 56 ARG HB3 H 1.520 0.020 1 632 131 56 ARG HG2 H 1.425 0.020 1 633 131 56 ARG HG3 H 1.360 0.020 1 634 131 56 ARG HD2 H 2.969 0.020 1 635 131 56 ARG HD3 H 2.947 0.020 1 636 131 56 ARG C C 174.194 0.300 1 637 131 56 ARG CA C 53.757 0.300 1 638 131 56 ARG CB C 32.641 0.300 1 639 131 56 ARG CG C 26.906 0.300 1 640 131 56 ARG CD C 43.165 0.300 1 641 131 56 ARG N N 119.821 0.250 1 642 132 57 TRP H H 8.792 0.020 1 643 132 57 TRP HA H 4.660 0.020 1 644 132 57 TRP HB2 H 2.874 0.020 1 645 132 57 TRP HB3 H 2.693 0.020 1 646 132 57 TRP HD1 H 6.982 0.020 1 647 132 57 TRP HE1 H 9.681 0.020 1 648 132 57 TRP HE3 H 6.903 0.020 1 649 132 57 TRP HZ2 H 6.850 0.020 1 650 132 57 TRP HZ3 H 6.670 0.020 1 651 132 57 TRP HH2 H 6.450 0.020 1 652 132 57 TRP C C 177.066 0.300 1 653 132 57 TRP CA C 58.036 0.300 1 654 132 57 TRP CB C 30.384 0.300 1 655 132 57 TRP CD1 C 126.361 0.300 1 656 132 57 TRP CE2 C 139.430 0.300 1 657 132 57 TRP CE3 C 119.022 0.300 1 658 132 57 TRP CZ2 C 114.305 0.300 1 659 132 57 TRP CZ3 C 122.535 0.300 1 660 132 57 TRP CH2 C 123.879 0.300 1 661 132 57 TRP N N 121.613 0.250 1 662 132 57 TRP NE1 N 128.319 0.250 1 663 133 58 THR H H 8.717 0.020 1 664 133 58 THR HA H 5.672 0.020 1 665 133 58 THR HB H 4.274 0.020 1 666 133 58 THR HG2 H 1.017 0.020 1 667 133 58 THR C C 174.072 0.300 1 668 133 58 THR CA C 60.366 0.300 1 669 133 58 THR CB C 74.228 0.300 1 670 133 58 THR CG2 C 21.735 0.300 1 671 133 58 THR N N 113.385 0.250 1 672 134 59 GLY H H 7.801 0.020 1 673 134 59 GLY HA2 H 4.695 0.020 1 674 134 59 GLY HA3 H 2.990 0.020 1 675 134 59 GLY C C 171.492 0.300 1 676 134 59 GLY CA C 44.672 0.300 1 677 134 59 GLY N N 106.120 0.250 1 678 135 60 GLN H H 6.666 0.020 1 679 135 60 GLN HA H 5.323 0.020 1 680 135 60 GLN HB2 H 1.778 0.020 1 681 135 60 GLN HB3 H 1.679 0.020 1 682 135 60 GLN HG2 H 2.186 0.020 1 683 135 60 GLN HG3 H 1.934 0.020 1 684 135 60 GLN HE21 H 6.611 0.020 1 685 135 60 GLN HE22 H 6.468 0.020 1 686 135 60 GLN C C 174.127 0.300 1 687 135 60 GLN CA C 55.226 0.300 1 688 135 60 GLN CB C 31.852 0.300 1 689 135 60 GLN CG C 34.692 0.300 1 690 135 60 GLN N N 121.960 0.250 1 691 135 60 GLN NE2 N 110.167 0.250 1 692 136 61 CYS H H 9.059 0.020 1 693 136 61 CYS HA H 4.392 0.020 1 694 136 61 CYS HB2 H 3.606 0.020 1 695 136 61 CYS HB3 H 2.444 0.020 1 696 136 61 CYS C C 174.515 0.300 1 697 136 61 CYS CA C 58.044 0.300 1 698 136 61 CYS CB C 30.910 0.300 1 699 136 61 CYS N N 127.144 0.250 1 700 137 62 ALA H H 9.421 0.020 1 701 137 62 ALA HA H 4.046 0.020 1 702 137 62 ALA HB H 1.293 0.020 1 703 137 62 ALA C C 180.471 0.300 1 704 137 62 ALA CA C 55.263 0.300 1 705 137 62 ALA CB C 18.824 0.300 1 706 137 62 ALA N N 120.727 0.250 1 707 138 63 ASN H H 8.402 0.020 1 708 138 63 ASN HA H 4.350 0.020 1 709 138 63 ASN HB2 H 2.795 0.020 1 710 138 63 ASN HB3 H 2.685 0.020 1 711 138 63 ASN HD21 H 7.684 0.020 1 712 138 63 ASN HD22 H 6.871 0.020 1 713 138 63 ASN C C 177.697 0.300 1 714 138 63 ASN CA C 55.929 0.300 1 715 138 63 ASN CB C 39.005 0.300 1 716 138 63 ASN CG C 176.394 0.300 1 717 138 63 ASN N N 118.029 0.250 1 718 138 63 ASN ND2 N 113.886 0.250 1 719 139 64 CYS H H 8.566 0.020 1 720 139 64 CYS HA H 3.806 0.020 1 721 139 64 CYS HB2 H 2.699 0.020 1 722 139 64 CYS HB3 H 2.616 0.020 1 723 139 64 CYS C C 176.922 0.300 1 724 139 64 CYS CA C 63.337 0.300 1 725 139 64 CYS CB C 29.362 0.300 1 726 139 64 CYS N N 124.099 0.250 1 727 140 65 TRP H H 8.089 0.020 1 728 140 65 TRP HA H 4.074 0.020 1 729 140 65 TRP HB2 H 3.133 0.020 1 730 140 65 TRP HB3 H 3.081 0.020 1 731 140 65 TRP HD1 H 6.962 0.020 1 732 140 65 TRP HE1 H 9.989 0.020 1 733 140 65 TRP HE3 H 7.282 0.020 1 734 140 65 TRP HZ2 H 7.202 0.020 1 735 140 65 TRP HZ3 H 6.886 0.020 1 736 140 65 TRP HH2 H 6.803 0.020 1 737 140 65 TRP C C 177.459 0.300 1 738 140 65 TRP CA C 58.734 0.300 1 739 140 65 TRP CB C 29.268 0.300 1 740 140 65 TRP CD1 C 125.822 0.300 1 741 140 65 TRP CE2 C 138.343 0.300 1 742 140 65 TRP CE3 C 120.946 0.300 1 743 140 65 TRP CZ2 C 113.946 0.300 1 744 140 65 TRP CZ3 C 121.569 0.300 1 745 140 65 TRP CH2 C 124.017 0.300 1 746 140 65 TRP N N 121.992 0.250 1 747 140 65 TRP NE1 N 129.129 0.250 1 748 141 66 GLN H H 7.890 0.020 1 749 141 66 GLN HA H 3.806 0.020 1 750 141 66 GLN HB2 H 1.889 0.020 1 751 141 66 GLN HB3 H 1.771 0.020 1 752 141 66 GLN HG2 H 2.144 0.020 1 753 141 66 GLN HG3 H 2.130 0.020 1 754 141 66 GLN HE21 H 7.254 0.020 1 755 141 66 GLN HE22 H 6.686 0.020 1 756 141 66 GLN C C 176.723 0.300 1 757 141 66 GLN CA C 57.206 0.300 1 758 141 66 GLN CB C 28.640 0.300 1 759 141 66 GLN CG C 33.403 0.300 1 760 141 66 GLN N N 119.840 0.250 1 761 141 66 GLN NE2 N 112.132 0.250 1 762 142 67 ARG H H 7.801 0.020 1 763 142 67 ARG HA H 3.972 0.020 1 764 142 67 ARG HB2 H 1.681 0.020 1 765 142 67 ARG HB3 H 1.611 0.020 1 766 142 67 ARG HG2 H 1.488 0.020 1 767 142 67 ARG HG3 H 1.400 0.020 1 768 142 67 ARG HD2 H 3.005 0.020 1 769 142 67 ARG HD3 H 2.954 0.020 1 770 142 67 ARG C C 177.244 0.300 1 771 142 67 ARG CA C 57.270 0.300 1 772 142 67 ARG CB C 30.257 0.300 1 773 142 67 ARG CG C 27.171 0.300 1 774 142 67 ARG CD C 43.084 0.300 1 775 142 67 ARG N N 120.052 0.250 1 776 143 68 THR H H 7.821 0.020 1 777 143 68 THR HA H 4.037 0.020 1 778 143 68 THR HB H 4.026 0.020 1 779 143 68 THR HG2 H 0.976 0.020 1 780 143 68 THR C C 174.825 0.300 1 781 143 68 THR CA C 62.851 0.300 1 782 143 68 THR CB C 69.717 0.300 1 783 143 68 THR CG2 C 21.472 0.300 1 784 143 68 THR N N 113.500 0.250 1 785 144 69 ARG H H 7.931 0.020 1 786 144 69 ARG HA H 4.005 0.020 1 787 144 69 ARG HB2 H 1.629 0.020 1 788 144 69 ARG HB3 H 1.552 0.020 1 789 144 69 ARG HG2 H 1.483 0.020 1 790 144 69 ARG HG3 H 1.401 0.020 1 791 144 69 ARG HD2 H 2.950 0.020 1 792 144 69 ARG HD3 H 2.765 0.020 1 793 144 69 ARG C C 176.534 0.300 1 794 144 69 ARG CA C 56.504 0.300 1 795 144 69 ARG CB C 30.320 0.300 1 796 144 69 ARG CG C 26.701 0.300 1 797 144 69 ARG CD C 43.040 0.300 1 798 144 69 ARG N N 122.846 0.250 1 799 145 70 GLN H H 8.177 0.020 1 800 145 70 GLN HA H 4.010 0.020 1 801 145 70 GLN HB2 H 1.886 0.020 1 802 145 70 GLN HB3 H 1.777 0.020 1 803 145 70 GLN HG2 H 2.151 0.020 1 804 145 70 GLN HG3 H 2.121 0.020 1 805 145 70 GLN HE21 H 7.356 0.020 1 806 145 70 GLN HE22 H 6.693 0.020 1 807 145 70 GLN C C 176.146 0.300 1 808 145 70 GLN CA C 56.057 0.300 1 809 145 70 GLN CB C 29.170 0.300 1 810 145 70 GLN CG C 33.698 0.300 1 811 145 70 GLN N N 121.054 0.250 1 812 145 70 GLN NE2 N 112.672 0.250 1 813 146 71 ARG H H 8.197 0.020 1 814 146 71 ARG HA H 3.976 0.020 1 815 146 71 ARG HB2 H 1.548 0.020 1 816 146 71 ARG HB3 H 1.485 0.020 1 817 146 71 ARG HG2 H 1.401 0.020 1 818 146 71 ARG HG3 H 1.352 0.020 1 819 146 71 ARG HD2 H 2.958 0.020 1 820 146 71 ARG HD3 H 2.755 0.020 1 821 146 71 ARG C C 176.046 0.300 1 822 146 71 ARG CA C 56.312 0.300 1 823 146 71 ARG CB C 30.511 0.300 1 824 146 71 ARG CG C 26.923 0.300 1 825 146 71 ARG CD C 43.084 0.300 1 826 146 71 ARG N N 121.748 0.250 1 827 147 72 ASN H H 8.313 0.020 1 828 147 72 ASN HA H 4.451 0.020 1 829 147 72 ASN HB2 H 2.627 0.020 1 830 147 72 ASN HB3 H 2.545 0.020 1 831 147 72 ASN HD21 H 7.444 0.020 1 832 147 72 ASN HD22 H 6.741 0.020 1 833 147 72 ASN C C 175.207 0.300 1 834 147 72 ASN CA C 53.247 0.300 1 835 147 72 ASN CB C 38.558 0.300 1 836 147 72 ASN N N 119.204 0.250 1 837 147 72 ASN ND2 N 112.922 0.250 1 838 148 73 GLU H H 8.252 0.020 1 839 148 73 GLU HA H 4.087 0.020 1 840 148 73 GLU HB2 H 1.877 0.020 1 841 148 73 GLU HB3 H 1.741 0.020 1 842 148 73 GLU HG2 H 2.071 0.020 1 843 148 73 GLU HG3 H 2.036 0.020 1 844 148 73 GLU C C 176.534 0.300 1 845 148 73 GLU CA C 56.759 0.300 1 846 148 73 GLU CB C 30.128 0.300 1 847 148 73 GLU CG C 36.184 0.300 1 848 148 73 GLU N N 120.919 0.250 1 849 149 74 THR H H 8.033 0.020 1 850 149 74 THR HA H 4.052 0.020 1 851 149 74 THR HB H 3.973 0.020 1 852 149 74 THR HG2 H 0.980 0.020 1 853 149 74 THR C C 174.203 0.300 1 854 149 74 THR CA C 62.066 0.300 1 855 149 74 THR CB C 69.651 0.300 1 856 149 74 THR CG2 C 21.484 0.300 1 857 149 74 THR N N 114.946 0.250 1 858 150 75 GLN H H 8.231 0.020 1 859 150 75 GLN HA H 4.151 0.020 1 860 150 75 GLN HB2 H 2.272 0.020 1 861 150 75 GLN HB3 H 1.769 0.020 1 862 150 75 GLN HG2 H 2.110 0.020 1 863 150 75 GLN HG3 H 1.896 0.020 1 864 150 75 GLN HE21 H 7.438 0.020 1 865 150 75 GLN HE22 H 6.673 0.020 1 866 150 75 GLN C C 174.893 0.300 1 867 150 75 GLN CA C 55.801 0.300 1 868 150 75 GLN CB C 29.362 0.300 1 869 150 75 GLN CG C 33.558 0.300 1 870 150 75 GLN N N 123.810 0.250 1 871 150 75 GLN NE2 N 113.115 0.250 1 872 151 76 VAL H H 7.671 0.020 1 873 151 76 VAL HA H 3.767 0.020 1 874 151 76 VAL HB H 1.844 0.020 1 875 151 76 VAL HG1 H 0.653 0.020 1 876 151 76 VAL HG2 H 0.653 0.020 1 877 151 76 VAL C C 181.026 0.300 1 878 151 76 VAL CA C 63.592 0.300 1 879 151 76 VAL CB C 32.747 0.300 1 880 151 76 VAL CG1 C 21.402 0.300 1 881 151 76 VAL CG2 C 19.780 0.300 1 882 151 76 VAL N N 125.891 0.250 1 stop_ save_