data_15723 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of the nonstructural protein nsp3(1066-1181) from SARS-CoV ; _BMRB_accession_number 15723 _BMRB_flat_file_name bmr15723.str _Entry_type original _Submission_date 2008-04-09 _Accession_date 2008-04-09 _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 Wuthrich Kurt . . 2 Serrano Pedro . . 3 Johnson Margaret A. . 4 Chatterjee Amarnath . . 5 Pedrini Bill . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 693 "13C chemical shifts" 519 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-04-19 update BMRB 'add related PDB ID' 2009-08-31 update BMRB 'add PubMed ID' 2008-12-02 update BMRB 'complete entry citation' 2008-04-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignment of the nonstructural protein nsp3(1066-1181) from SARS-CoV' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636888 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Serrano Pedro . . 2 Johnson Margaret A. . 3 Chatterjee Amarnath . . 4 Pedrini Bill . . 5 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 2 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 135 _Page_last 138 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name nsp3(1066-1181) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label nsp3(1066-1181) $nsp3(1066-1181) stop_ _System_molecular_weight 13214 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_nsp3(1066-1181) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common nsp3(1066-1181) _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; MYTEQPIDLVPTQPLPNASF DNFKLTCSNTKFADDLNQMT GFTKPASRELSVTFFPDLNG DVVAIDYRHYSASFKKGAKL LHKPIVWHINQATTKTTFKP NTWCLRCLWSTKPVDT ; loop_ _Residue_seq_code _Residue_label 1 MET 2 TYR 3 THR 4 GLU 5 GLN 6 PRO 7 ILE 8 ASP 9 LEU 10 VAL 11 PRO 12 THR 13 GLN 14 PRO 15 LEU 16 PRO 17 ASN 18 ALA 19 SER 20 PHE 21 ASP 22 ASN 23 PHE 24 LYS 25 LEU 26 THR 27 CYS 28 SER 29 ASN 30 THR 31 LYS 32 PHE 33 ALA 34 ASP 35 ASP 36 LEU 37 ASN 38 GLN 39 MET 40 THR 41 GLY 42 PHE 43 THR 44 LYS 45 PRO 46 ALA 47 SER 48 ARG 49 GLU 50 LEU 51 SER 52 VAL 53 THR 54 PHE 55 PHE 56 PRO 57 ASP 58 LEU 59 ASN 60 GLY 61 ASP 62 VAL 63 VAL 64 ALA 65 ILE 66 ASP 67 TYR 68 ARG 69 HIS 70 TYR 71 SER 72 ALA 73 SER 74 PHE 75 LYS 76 LYS 77 GLY 78 ALA 79 LYS 80 LEU 81 LEU 82 HIS 83 LYS 84 PRO 85 ILE 86 VAL 87 TRP 88 HIS 89 ILE 90 ASN 91 GLN 92 ALA 93 THR 94 THR 95 LYS 96 THR 97 THR 98 PHE 99 LYS 100 PRO 101 ASN 102 THR 103 TRP 104 CYS 105 LEU 106 ARG 107 CYS 108 LEU 109 TRP 110 SER 111 THR 112 LYS 113 PRO 114 VAL 115 ASP 116 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2K87 "Nmr Structure Of A Putative Rna Binding Protein (Sars1) From Sars Coronavirus" 100.00 116 100.00 100.00 7.32e-80 DBJ BAC81346 "polyprotein 1ab [SARS coronavirus TWH]" 99.14 7073 100.00 100.00 3.40e-72 DBJ BAC81347 "polyprotein 1a [SARS coronavirus TWH]" 99.14 4382 100.00 100.00 1.09e-72 DBJ BAC81360 "polyprotein 1ab [SARS coronavirus TWJ]" 99.14 7073 100.00 100.00 3.40e-72 DBJ BAC81361 "polyprotein 1a [SARS coronavirus TWJ]" 99.14 4382 100.00 100.00 1.09e-72 DBJ BAC81374 "polyprotein 1ab [SARS coronavirus TWK]" 99.14 7073 100.00 100.00 3.40e-72 GB AAP13439 "nonstructural polyprotein pp1a [SARS coronavirus Urbani]" 99.14 4382 100.00 100.00 1.14e-72 GB AAP13442 "nonstructural polyprotein pp1ab [SARS coronavirus Urbani]" 99.14 7073 100.00 100.00 3.40e-72 GB AAP13566 "putative orf1ab polyprotein [SARS coronavirus CUHK-W1]" 99.14 7073 100.00 100.00 3.40e-72 GB AAP13575 "orf1a polyprotein [SARS coronavirus CUHK-W1]" 99.14 4382 100.00 100.00 1.03e-72 GB AAP30028 "orf1ab [SARS coronavirus BJ01]" 99.14 7073 100.00 100.00 3.40e-72 REF NP_828849 "orf1ab polyprotein (pp1ab) [SARS coronavirus]" 99.14 7073 100.00 100.00 3.40e-72 REF NP_828850 "orf1a polyprotein (pp1a) [SARS coronavirus]" 99.14 4382 100.00 100.00 1.09e-72 REF NP_828862 "nsp3-pp1a/pp1ab [SARS coronavirus]" 99.14 1922 100.00 100.00 3.29e-73 SP P0C6T7 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 99.14 4380 99.13 100.00 1.46e-72 SP P0C6U8 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 99.14 4382 100.00 100.00 1.09e-72 SP P0C6W6 "RecName: Full=Replicase polyprotein 1ab; Short=pp1ab; AltName: Full=ORF1ab polyprotein; Contains: RecName: Full=Host translatio" 99.14 7071 99.13 100.00 4.12e-72 SP P0C6X7 "RecName: Full=Replicase polyprotein 1ab; Short=pp1ab; AltName: Full=ORF1ab polyprotein; Contains: RecName: Full=Host translatio" 99.14 7073 100.00 100.00 3.40e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Variant $nsp3(1066-1181) 'SARS coronavirus' 227859 Viruses . Coronavirus 'SARS virus' SARS-CoV SARS-CoV 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 $nsp3(1066-1181) 'recombinant technology' . Escherichia coli BL21(DE)RIL pET25b 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 $nsp3(1066-1181) 1.4 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.7 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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' 0.302 . M pH 6.5 0.1 pH pressure 1 . atm temperature 298 0.1 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 . . . 0.25144530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name nsp3(1066-1181) _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 2 2 TYR HA H 4.617 0.02 1 2 2 2 TYR HB3 H 2.966 0.02 2 3 2 2 TYR HD1 H 7.040 0.02 3 4 2 2 TYR HD2 H 7.040 0.02 3 5 2 2 TYR HE1 H 6.750 0.02 3 6 2 2 TYR HE2 H 6.750 0.02 3 7 2 2 TYR C C 172.716 0.35 1 8 2 2 TYR CA C 56.943 0.35 1 9 2 2 TYR CB C 38.050 0.35 1 10 2 2 TYR CD1 C 130.440 0.35 3 11 2 2 TYR CD2 C 130.440 0.35 3 12 2 2 TYR CE1 C 115.680 0.35 3 13 2 2 TYR CE2 C 115.680 0.35 3 14 2 2 TYR N N 121.461 0.35 1 15 3 3 THR H H 7.984 0.02 1 16 3 3 THR HA H 4.684 0.02 1 17 3 3 THR HB H 4.078 0.02 1 18 3 3 THR HG2 H 1.083 0.02 2 19 3 3 THR C C 170.931 0.35 1 20 3 3 THR CA C 60.870 0.35 1 21 3 3 THR CB C 69.270 0.35 1 22 3 3 THR CG2 C 20.936 0.35 1 23 3 3 THR N N 117.624 0.35 1 24 4 4 GLU H H 8.290 0.02 1 25 4 4 GLU HA H 4.183 0.02 1 26 4 4 GLU HB2 H 1.996 0.02 2 27 4 4 GLU HB3 H 1.870 0.02 2 28 4 4 GLU HG2 H 2.216 0.02 2 29 4 4 GLU HG3 H 2.216 0.02 2 30 4 4 GLU C C 173.013 0.35 1 31 4 4 GLU CA C 55.876 0.35 . 32 4 4 GLU CB C 29.779 0.35 . 33 4 4 GLU CG C 35.709 0.35 . 34 4 4 GLU N N 123.377 0.35 . 35 5 5 GLN H H 8.329 0.02 1 36 5 5 GLN HA H 4.392 0.02 1 37 5 5 GLN HB2 H 1.988 0.02 2 38 5 5 GLN HB3 H 1.875 0.02 2 39 5 5 GLN HG2 H 2.294 0.02 2 40 5 5 GLN HG3 H 2.294 0.02 2 41 5 5 GLN CA C 52.634 0.35 1 42 5 5 GLN CB C 28.759 0.35 1 43 5 5 GLN CG C 32.801 0.35 1 44 5 5 GLN N N 122.599 0.35 1 45 6 6 PRO HA H 4.323 0.02 1 46 6 6 PRO HB2 H 1.796 0.02 2 47 6 6 PRO HB3 H 1.650 0.02 2 48 6 6 PRO HD2 H 3.378 0.02 2 49 6 6 PRO HD3 H 3.253 0.02 2 50 6 6 PRO HG2 H 1.480 0.02 2 51 6 6 PRO HG3 H 1.669 0.02 2 52 6 6 PRO C C 173.636 0.35 1 53 6 6 PRO CA C 62.080 0.35 1 54 6 6 PRO CB C 30.785 0.35 1 55 6 6 PRO CD C 49.644 0.35 1 56 6 6 PRO CG C 26.573 0.35 1 57 7 7 ILE H H 8.160 0.02 1 58 7 7 ILE HA H 3.871 0.02 1 59 7 7 ILE HB H 1.343 0.02 1 60 7 7 ILE HD1 H 0.019 0.02 2 61 7 7 ILE HG12 H 1.010 0.02 2 62 7 7 ILE HG13 H 0.523 0.02 2 63 7 7 ILE HG2 H 0.443 0.02 2 64 7 7 ILE C C 172.770 0.35 1 65 7 7 ILE CA C 60.589 0.35 1 66 7 7 ILE CB C 38.318 0.35 1 67 7 7 ILE CD1 C 12.272 0.35 1 68 7 7 ILE CG1 C 26.545 0.35 1 69 7 7 ILE CG2 C 16.844 0.35 1 70 7 7 ILE N N 121.913 0.35 1 71 8 8 ASP H H 8.126 0.02 1 72 8 8 ASP HA H 4.584 0.02 1 73 8 8 ASP HB2 H 2.366 0.02 2 74 8 8 ASP HB3 H 2.632 0.02 2 75 8 8 ASP C C 171.742 0.35 1 76 8 8 ASP CA C 53.265 0.35 1 77 8 8 ASP CB C 39.521 0.35 1 78 8 8 ASP N N 124.858 0.35 1 79 9 9 LEU H H 7.374 0.02 1 80 9 9 LEU HA H 4.506 0.02 1 81 9 9 LEU HB2 H 0.609 0.02 2 82 9 9 LEU HB3 H 1.195 0.02 2 83 9 9 LEU HD1 H 0.337 0.02 2 84 9 9 LEU HD2 H 0.229 0.02 2 85 9 9 LEU HG H 1.021 0.02 1 86 9 9 LEU C C 174.041 0.35 1 87 9 9 LEU CA C 53.779 0.35 1 88 9 9 LEU CB C 43.411 0.35 1 89 9 9 LEU CD1 C 25.005 0.35 2 90 9 9 LEU CD2 C 24.020 0.35 2 91 9 9 LEU CG C 25.980 0.35 1 92 9 9 LEU N N 122.151 0.35 1 93 10 10 VAL H H 8.827 0.02 1 94 10 10 VAL HA H 4.841 0.02 1 95 10 10 VAL HB H 1.994 0.02 1 96 10 10 VAL HG1 H 0.900 0.02 2 97 10 10 VAL HG2 H 0.773 0.02 2 98 10 10 VAL CA C 57.706 0.35 1 99 10 10 VAL CB C 33.895 0.35 1 100 10 10 VAL CG1 C 20.420 0.35 2 101 10 10 VAL CG2 C 19.162 0.35 2 102 10 10 VAL N N 120.738 0.35 1 103 11 11 PRO HA H 4.766 0.02 1 104 11 11 PRO HB2 H 2.580 0.02 2 105 11 11 PRO HB3 H 1.876 0.02 2 106 11 11 PRO HD2 H 3.991 0.02 2 107 11 11 PRO HD3 H 3.700 0.02 2 108 11 11 PRO HG2 H 2.070 0.02 2 109 11 11 PRO HG3 H 1.839 0.02 2 110 11 11 PRO C C 173.149 0.35 1 111 11 11 PRO CA C 62.417 0.35 1 112 11 11 PRO CB C 32.119 0.35 1 113 11 11 PRO CD C 50.462 0.35 1 114 11 11 PRO CG C 27.201 0.35 1 115 12 12 THR H H 7.408 0.02 1 116 12 12 THR HA H 4.280 0.02 1 117 12 12 THR HB H 3.822 0.02 1 118 12 12 THR HG2 H 0.824 0.02 2 119 12 12 THR C C 166.981 0.35 1 120 12 12 THR CA C 59.142 0.35 1 121 12 12 THR CB C 68.812 0.35 1 122 12 12 THR CG2 C 17.896 0.35 1 123 12 12 THR N N 115.177 0.35 1 124 13 13 GLN H H 7.953 0.02 1 125 13 13 GLN HA H 5.073 0.02 1 126 13 13 GLN HB2 H 1.881 0.02 2 127 13 13 GLN HB3 H 2.063 0.02 2 128 13 13 GLN HG2 H 1.717 0.02 2 129 13 13 GLN HG3 H 1.432 0.02 2 130 13 13 GLN CA C 52.836 0.35 1 131 13 13 GLN CB C 28.566 0.35 1 132 13 13 GLN CG C 32.465 0.35 1 133 13 13 GLN N N 113.324 0.35 1 134 14 14 PRO HA H 4.340 0.02 1 135 14 14 PRO HB2 H 2.032 0.02 2 136 14 14 PRO HB3 H 1.727 0.02 2 137 14 14 PRO HD2 H 3.755 0.02 2 138 14 14 PRO HD3 H 3.755 0.02 2 139 14 14 PRO HG2 H 1.908 0.02 2 140 14 14 PRO HG3 H 1.967 0.02 2 141 14 14 PRO C C 173.392 0.35 1 142 14 14 PRO CA C 62.498 0.35 1 143 14 14 PRO CB C 31.565 0.35 1 144 14 14 PRO CD C 49.929 0.35 1 145 14 14 PRO CG C 26.785 0.35 1 146 15 15 LEU H H 8.764 0.02 1 147 15 15 LEU HA H 4.511 0.02 1 148 15 15 LEU HB2 H 1.561 0.02 2 149 15 15 LEU HB3 H 1.561 0.02 2 150 15 15 LEU HD1 H 0.993 0.02 2 151 15 15 LEU HD2 H 0.946 0.02 2 152 15 15 LEU HG H 1.832 0.02 1 153 15 15 LEU CA C 52.597 0.35 1 154 15 15 LEU CB C 40.769 0.35 1 155 15 15 LEU CD1 C 25.072 0.35 2 156 15 15 LEU CD2 C 22.567 0.35 2 157 15 15 LEU CG C 26.815 0.35 1 158 15 15 LEU N N 124.665 0.35 1 159 16 16 PRO HA H 4.325 0.02 1 160 16 16 PRO HB2 H 2.275 0.02 2 161 16 16 PRO HB3 H 1.861 0.02 2 162 16 16 PRO HD2 H 3.653 0.02 2 163 16 16 PRO HD3 H 3.889 0.02 2 164 16 16 PRO HG2 H 2.022 0.02 2 165 16 16 PRO HG3 H 2.022 0.02 2 166 16 16 PRO CA C 63.358 0.35 1 167 16 16 PRO CB C 31.187 0.35 1 168 16 16 PRO CD C 49.857 0.35 1 169 16 16 PRO CG C 26.939 0.35 1 170 17 17 ASN H H 8.682 0.02 1 171 17 17 ASN HA H 4.586 0.02 1 172 17 17 ASN HB2 H 2.887 0.02 2 173 17 17 ASN HB3 H 2.887 0.02 2 174 17 17 ASN HD21 H 6.914 0.02 2 175 17 17 ASN HD22 H 7.597 0.02 2 176 17 17 ASN C C 174.691 0.35 1 177 17 17 ASN CA C 52.745 0.35 1 178 17 17 ASN CB C 36.762 0.35 1 179 17 17 ASN N N 114.315 0.35 1 180 17 17 ASN ND2 N 113.569 0.35 1 181 18 18 ALA H H 7.283 0.02 1 182 18 18 ALA HA H 4.569 0.02 1 183 18 18 ALA HB H 1.542 0.02 2 184 18 18 ALA C C 174.041 0.35 1 185 18 18 ALA CA C 51.618 0.35 1 186 18 18 ALA CB C 20.698 0.35 1 187 18 18 ALA N N 121.620 0.35 1 188 19 19 SER H H 8.744 0.02 1 189 19 19 SER HA H 4.479 0.02 1 190 19 19 SER HB2 H 3.484 0.02 2 191 19 19 SER HB3 H 3.561 0.02 2 192 19 19 SER C C 169.984 0.35 1 193 19 19 SER CA C 56.634 0.35 1 194 19 19 SER CB C 65.044 0.35 1 195 19 19 SER N N 113.995 0.35 1 196 20 20 PHE H H 7.753 0.02 1 197 20 20 PHE HA H 3.514 0.02 1 198 20 20 PHE HB2 H 2.208 0.02 2 199 20 20 PHE HB3 H 1.755 0.02 2 200 20 20 PHE HD1 H 6.927 0.02 3 201 20 20 PHE HD2 H 6.927 0.02 3 202 20 20 PHE HE1 H 7.370 0.02 3 203 20 20 PHE HE2 H 7.370 0.02 3 204 20 20 PHE C C 172.635 0.35 1 205 20 20 PHE CA C 58.070 0.35 1 206 20 20 PHE CB C 37.588 0.35 1 207 20 20 PHE CD1 C 129.303 0.35 3 208 20 20 PHE CD2 C 129.302 0.35 3 209 20 20 PHE CE1 C 128.712 0.35 3 210 20 20 PHE CE2 C 128.742 0.35 3 211 20 20 PHE N N 124.690 0.35 1 212 21 21 ASP H H 8.288 0.02 1 213 21 21 ASP HA H 4.351 0.02 1 214 21 21 ASP HB2 H 2.359 0.02 2 215 21 21 ASP HB3 H 2.731 0.02 2 216 21 21 ASP CA C 51.826 0.35 1 217 21 21 ASP CB C 38.598 0.35 1 218 21 21 ASP N N 127.080 0.35 1 219 22 22 ASN HA H 3.766 0.02 1 220 22 22 ASN HB2 H 1.881 0.02 2 221 22 22 ASN HB3 H 3.178 0.02 2 222 22 22 ASN HD21 H 7.924 0.02 2 223 22 22 ASN HD22 H 6.840 0.02 2 224 22 22 ASN C C 171.688 0.35 1 225 22 22 ASN CA C 54.954 0.35 1 226 22 22 ASN CB C 37.641 0.35 1 227 22 22 ASN ND2 N 116.079 0.35 1 228 23 23 PHE H H 5.484 0.02 1 229 23 23 PHE HA H 4.804 0.02 1 230 23 23 PHE HB2 H 2.675 0.02 2 231 23 23 PHE HB3 H 2.675 0.02 2 232 23 23 PHE HD1 H 7.106 0.02 3 233 23 23 PHE HD2 H 7.106 0.02 3 234 23 23 PHE HE1 H 7.367 0.02 3 235 23 23 PHE HE2 H 7.367 0.02 3 236 23 23 PHE HZ H 7.555 0.02 1 237 23 23 PHE C C 169.768 0.35 1 238 23 23 PHE CA C 54.649 0.35 1 239 23 23 PHE CB C 39.850 0.35 1 240 23 23 PHE CD1 C 130.405 0.35 3 241 23 23 PHE CD2 C 130.402 0.35 3 242 23 23 PHE CE1 C 128.711 0.35 3 243 23 23 PHE CE2 C 128.711 0.35 3 244 23 23 PHE CZ C 127.528 0.35 1 245 23 23 PHE N N 112.858 0.35 1 246 24 24 LYS H H 8.329 0.02 1 247 24 24 LYS HA H 3.719 0.02 1 248 24 24 LYS HB2 H 0.882 0.02 2 249 24 24 LYS HB3 H 0.697 0.02 2 250 24 24 LYS HD2 H 1.228 0.02 2 251 24 24 LYS HD3 H 1.266 0.02 2 252 24 24 LYS HE2 H 2.615 0.02 2 253 24 24 LYS HE3 H 2.615 0.02 2 254 24 24 LYS HG2 H 0.762 0.02 2 255 24 24 LYS HG3 H 0.237 0.02 2 256 24 24 LYS C C 171.959 0.35 1 257 24 24 LYS CA C 53.756 0.35 1 258 24 24 LYS CB C 36.279 0.35 1 259 24 24 LYS CD C 28.879 0.35 1 260 24 24 LYS CE C 41.570 0.35 1 261 24 24 LYS CG C 24.630 0.35 1 262 24 24 LYS N N 119.724 0.35 1 263 25 25 LEU H H 9.144 0.02 1 264 25 25 LEU HA H 5.462 0.02 1 265 25 25 LEU HB2 H 1.587 0.02 2 266 25 25 LEU HB3 H 1.058 0.02 2 267 25 25 LEU HD1 H 0.670 0.02 2 268 25 25 LEU HD2 H 0.670 0.02 2 269 25 25 LEU HG H 1.706 0.02 1 270 25 25 LEU C C 174.609 0.35 1 271 25 25 LEU CA C 53.208 0.35 1 272 25 25 LEU CB C 41.419 0.35 1 273 25 25 LEU CD1 C 21.062 0.35 2 274 25 25 LEU CD2 C 24.099 0.35 2 275 25 25 LEU CG C 26.878 0.35 1 276 25 25 LEU N N 126.849 0.35 1 277 26 26 THR H H 8.956 0.02 1 278 26 26 THR HA H 4.471 0.02 1 279 26 26 THR HB H 3.988 0.02 1 280 26 26 THR HG2 H 0.838 0.02 2 281 26 26 THR C C 169.524 0.35 1 282 26 26 THR CA C 58.769 0.35 1 283 26 26 THR CB C 69.971 0.35 1 284 26 26 THR CG2 C 20.276 0.35 1 285 26 26 THR N N 113.907 0.35 1 286 27 27 CYS H H 8.507 0.02 1 287 27 27 CYS HA H 4.509 0.02 1 288 27 27 CYS HB2 H 2.607 0.02 2 289 27 27 CYS HB3 H 2.963 0.02 2 290 27 27 CYS C C 169.984 0.35 1 291 27 27 CYS CA C 57.948 0.35 1 292 27 27 CYS CB C 29.529 0.35 1 293 27 27 CYS N N 120.842 0.35 1 294 28 28 SER H H 9.044 0.02 1 295 28 28 SER HA H 4.140 0.02 1 296 28 28 SER HB2 H 3.947 0.02 2 297 28 28 SER HB3 H 3.908 0.02 2 298 28 28 SER C C 172.716 0.35 1 299 28 28 SER CA C 60.986 0.35 1 300 28 28 SER CB C 61.437 0.35 1 301 28 28 SER N N 124.898 0.35 1 302 29 29 ASN H H 7.825 0.02 1 303 29 29 ASN HA H 4.951 0.02 1 304 29 29 ASN HB2 H 2.690 0.02 2 305 29 29 ASN HB3 H 3.341 0.02 2 306 29 29 ASN HD21 H 6.817 0.02 2 307 29 29 ASN HD22 H 7.614 0.02 2 308 29 29 ASN C C 171.688 0.35 1 309 29 29 ASN CA C 52.155 0.35 1 310 29 29 ASN CB C 36.980 0.35 1 311 29 29 ASN N N 121.001 0.35 1 312 29 29 ASN ND2 N 114.858 0.35 1 313 30 30 THR H H 8.062 0.02 1 314 30 30 THR HA H 3.901 0.02 1 315 30 30 THR HB H 4.167 0.02 1 316 30 30 THR HG2 H 1.323 0.02 2 317 30 30 THR C C 173.338 0.35 1 318 30 30 THR CA C 64.874 0.35 1 319 30 30 THR CB C 67.715 0.35 1 320 30 30 THR CG2 C 21.610 0.35 1 321 30 30 THR N N 119.799 0.35 1 322 31 31 LYS H H 8.015 0.02 1 323 31 31 LYS HA H 4.119 0.02 1 324 31 31 LYS HB2 H 1.933 0.02 2 325 31 31 LYS HB3 H 1.933 0.02 2 326 31 31 LYS HD2 H 1.648 0.02 2 327 31 31 LYS HD3 H 1.833 0.02 2 328 31 31 LYS HE2 H 3.052 0.02 2 329 31 31 LYS HE3 H 3.052 0.02 2 330 31 31 LYS HG2 H 1.492 0.02 2 331 31 31 LYS HG3 H 1.492 0.02 2 332 31 31 LYS C C 174.231 0.35 1 333 31 31 LYS CA C 58.286 0.35 1 334 31 31 LYS CB C 31.547 0.35 1 335 31 31 LYS CD C 27.965 0.35 1 336 31 31 LYS CE C 41.901 0.35 1 337 31 31 LYS CG C 24.474 0.35 1 338 31 31 LYS N N 122.845 0.35 1 339 32 32 PHE H H 7.739 0.02 1 340 32 32 PHE HA H 4.652 0.02 1 341 32 32 PHE HB2 H 3.372 0.02 2 342 32 32 PHE HB3 H 3.031 0.02 2 343 32 32 PHE HD1 H 7.229 0.02 3 344 32 32 PHE HD2 H 7.229 0.02 3 345 32 32 PHE HE1 H 6.872 0.02 3 346 32 32 PHE HE2 H 6.872 0.02 3 347 32 32 PHE HZ H 7.001 0.02 1 348 32 32 PHE C C 174.691 0.35 1 349 32 32 PHE CA C 59.954 0.35 1 350 32 32 PHE CB C 38.444 0.35 1 351 32 32 PHE CD1 C 129.051 0.35 3 352 32 32 PHE CD2 C 128.973 0.35 3 353 32 32 PHE CE1 C 128.089 0.35 3 354 32 32 PHE CE2 C 128.089 0.35 3 355 32 32 PHE CZ C 126.302 0.35 1 356 32 32 PHE N N 120.100 0.35 1 357 33 33 ALA H H 6.955 0.02 1 358 33 33 ALA HA H 3.555 0.02 1 359 33 33 ALA HB H 1.279 0.02 1 360 33 33 ALA C C 175.502 0.35 1 361 33 33 ALA CA C 54.703 0.35 1 362 33 33 ALA CB C 17.085 0.35 1 363 33 33 ALA N N 116.140 0.35 1 364 34 34 ASP H H 8.795 0.02 1 365 34 34 ASP HA H 4.367 0.02 1 366 34 34 ASP HB2 H 2.790 0.02 2 367 34 34 ASP HB3 H 2.866 0.02 2 368 34 34 ASP C C 176.854 0.35 1 369 34 34 ASP CA C 56.911 0.35 1 370 34 34 ASP CB C 39.495 0.35 1 371 34 34 ASP N N 118.170 0.35 1 372 35 35 ASP H H 8.791 0.02 1 373 35 35 ASP HA H 4.360 0.02 1 374 35 35 ASP HB2 H 2.799 0.02 2 375 35 35 ASP HB3 H 2.298 0.02 2 376 35 35 ASP C C 177.233 0.35 1 377 35 35 ASP CA C 56.890 0.35 1 378 35 35 ASP CB C 39.291 0.35 1 379 35 35 ASP N N 121.921 0.35 1 380 36 36 LEU H H 7.792 0.02 1 381 36 36 LEU HA H 4.162 0.02 1 382 36 36 LEU HB2 H 1.108 0.02 2 383 36 36 LEU HB3 H 1.605 0.02 2 384 36 36 LEU HD1 H 0.582 0.02 2 385 36 36 LEU HD2 H -0.013 0.02 2 386 36 36 LEU HG H 1.291 0.02 1 387 36 36 LEU C C 176.097 0.35 1 388 36 36 LEU CA C 57.508 0.35 1 389 36 36 LEU CB C 41.523 0.35 1 390 36 36 LEU CD1 C 20.945 0.35 2 391 36 36 LEU CD2 C 25.548 0.35 2 392 36 36 LEU CG C 25.772 0.35 1 393 36 36 LEU N N 121.822 0.35 1 394 37 37 ASN H H 9.015 0.02 1 395 37 37 ASN HA H 4.733 0.02 1 396 37 37 ASN HB2 H 2.817 0.02 2 397 37 37 ASN HB3 H 3.028 0.02 2 398 37 37 ASN HD21 H 7.894 0.02 2 399 37 37 ASN HD22 H 7.803 0.02 2 400 37 37 ASN C C 176.232 0.35 1 401 37 37 ASN CA C 54.288 0.35 1 402 37 37 ASN CB C 37.337 0.35 1 403 37 37 ASN N N 116.904 0.35 1 404 37 37 ASN ND2 N 116.349 0.35 1 405 38 38 GLN H H 8.218 0.02 1 406 38 38 GLN HA H 4.074 0.02 1 407 38 38 GLN HB2 H 2.245 0.02 2 408 38 38 GLN HB3 H 2.220 0.02 2 409 38 38 GLN HG2 H 2.508 0.02 2 410 38 38 GLN HG3 H 2.394 0.02 2 411 38 38 GLN C C 175.773 0.35 1 412 38 38 GLN CA C 58.134 0.35 1 413 38 38 GLN CB C 27.676 0.35 1 414 38 38 GLN CG C 33.452 0.35 1 415 38 38 GLN N N 121.443 0.35 1 416 39 39 MET H H 7.487 0.02 1 417 39 39 MET HA H 3.967 0.02 1 418 39 39 MET HB2 H 2.309 0.02 2 419 39 39 MET HB3 H 1.982 0.02 2 420 39 39 MET HE H 1.519 0.02 2 421 39 39 MET HG2 H 2.733 0.02 2 422 39 39 MET HG3 H 2.432 0.02 2 423 39 39 MET C C 176.259 0.35 1 424 39 39 MET CA C 58.374 0.35 1 425 39 39 MET CB C 33.000 0.35 1 426 39 39 MET CE C 16.127 0.35 1 427 39 39 MET CG C 31.670 0.35 1 428 39 39 MET N N 118.793 0.35 1 429 40 40 THR H H 7.873 0.02 1 430 40 40 THR HA H 3.769 0.02 1 431 40 40 THR HB H 3.184 0.02 1 432 40 40 THR HG2 H 1.319 0.02 2 433 40 40 THR C C 173.906 0.35 1 434 40 40 THR CA C 61.739 0.35 1 435 40 40 THR CB C 68.427 0.35 1 436 40 40 THR CG2 C 21.641 0.35 1 437 40 40 THR N N 108.945 0.35 1 438 41 41 GLY H H 7.199 0.02 1 439 41 41 GLY HA2 H 3.899 0.02 2 440 41 41 GLY HA3 H 3.662 0.02 2 441 41 41 GLY C C 171.661 0.35 1 442 41 41 GLY CA C 44.926 0.35 1 443 41 41 GLY N N 106.430 0.35 1 444 42 42 PHE H H 7.876 0.02 1 445 42 42 PHE HA H 4.682 0.02 1 446 42 42 PHE HB2 H 2.674 0.02 2 447 42 42 PHE HB3 H 3.605 0.02 2 448 42 42 PHE HD1 H 6.807 0.02 3 449 42 42 PHE HD2 H 6.807 0.02 3 450 42 42 PHE HE1 H 6.989 0.02 3 451 42 42 PHE HE2 H 6.989 0.02 3 452 42 42 PHE HZ H 7.064 0.02 1 453 42 42 PHE C C 171.499 0.35 1 454 42 42 PHE CA C 57.793 0.35 1 455 42 42 PHE CB C 39.422 0.35 1 456 42 42 PHE CD1 C 129.809 0.35 3 457 42 42 PHE CD2 C 129.809 0.35 3 458 42 42 PHE CE1 C 127.747 0.35 3 459 42 42 PHE CE2 C 127.744 0.35 3 460 42 42 PHE CZ C 125.894 0.35 1 461 42 42 PHE N N 122.221 0.35 1 462 43 43 THR H H 8.418 0.02 1 463 43 43 THR HA H 3.665 0.02 1 464 43 43 THR HB H 3.675 0.02 1 465 43 43 THR HG2 H 0.972 0.02 2 466 43 43 THR C C 168.767 0.35 1 467 43 43 THR CA C 59.002 0.35 1 468 43 43 THR CB C 70.919 0.35 1 469 43 43 THR CG2 C 19.898 0.35 1 470 43 43 THR N N 123.470 0.35 1 471 44 44 LYS H H 7.999 0.02 1 472 44 44 LYS HA H 3.924 0.02 1 473 44 44 LYS HB2 H 1.698 0.02 2 474 44 44 LYS HB3 H 1.644 0.02 2 475 44 44 LYS HD2 H 1.600 0.02 2 476 44 44 LYS HD3 H 1.600 0.02 2 477 44 44 LYS HE2 H 2.909 0.02 2 478 44 44 LYS HE3 H 2.909 0.02 2 479 44 44 LYS HG2 H 1.356 0.02 2 480 44 44 LYS HG3 H 1.356 0.02 2 481 44 44 LYS CA C 54.785 0.35 1 482 44 44 LYS CB C 31.047 0.35 1 483 44 44 LYS CD C 29.013 0.35 1 484 44 44 LYS CE C 41.262 0.35 1 485 44 44 LYS CG C 24.095 0.35 1 486 44 44 LYS N N 124.728 0.35 1 487 45 45 PRO HA H 4.581 0.02 1 488 45 45 PRO HB2 H 2.235 0.02 2 489 45 45 PRO HB3 H 1.999 0.02 2 490 45 45 PRO HD2 H 3.356 0.02 2 491 45 45 PRO HD3 H 3.501 0.02 2 492 45 45 PRO HG2 H 1.865 0.02 2 493 45 45 PRO HG3 H 1.865 0.02 2 494 45 45 PRO C C 172.770 0.35 1 495 45 45 PRO CA C 60.970 0.35 1 496 45 45 PRO CB C 33.754 0.35 1 497 45 45 PRO CD C 49.680 0.35 1 498 45 45 PRO CG C 23.653 0.35 1 499 46 46 ALA H H 8.715 0.02 1 500 46 46 ALA HA H 4.674 0.02 1 501 46 46 ALA HB H 1.387 0.02 2 502 46 46 ALA C C 175.827 0.35 1 503 46 46 ALA CA C 50.851 0.35 1 504 46 46 ALA CB C 20.458 0.35 1 505 46 46 ALA N N 123.249 0.35 1 506 47 47 SER H H 8.518 0.02 1 507 47 47 SER HA H 4.202 0.02 1 508 47 47 SER HB2 H 3.930 0.02 2 509 47 47 SER HB3 H 3.832 0.02 2 510 47 47 SER C C 171.769 0.35 1 511 47 47 SER CA C 58.740 0.35 1 512 47 47 SER CB C 62.419 0.35 1 513 47 47 SER N N 117.696 0.35 1 514 48 48 ARG H H 7.276 0.02 1 515 48 48 ARG HA H 4.466 0.02 1 516 48 48 ARG HB2 H 1.658 0.02 2 517 48 48 ARG HB3 H 2.000 0.02 2 518 48 48 ARG HD2 H 3.105 0.02 2 519 48 48 ARG HD3 H 2.846 0.02 2 520 48 48 ARG HG2 H 1.054 0.02 2 521 48 48 ARG HG3 H 1.508 0.02 2 522 48 48 ARG C C 170.417 0.35 1 523 48 48 ARG CA C 54.164 0.35 1 524 48 48 ARG CB C 29.775 0.35 1 525 48 48 ARG CD C 42.947 0.35 1 526 48 48 ARG CG C 25.289 0.35 1 527 48 48 ARG N N 115.830 0.35 1 528 49 49 GLU H H 8.681 0.02 1 529 49 49 GLU HA H 5.373 0.02 1 530 49 49 GLU HB2 H 1.707 0.02 2 531 49 49 GLU HB3 H 1.707 0.02 2 532 49 49 GLU HG2 H 2.048 0.02 2 533 49 49 GLU HG3 H 1.778 0.02 2 534 49 49 GLU C C 172.716 0.35 1 535 49 49 GLU CA C 53.744 0.35 1 536 49 49 GLU CB C 32.057 0.35 1 537 49 49 GLU CG C 36.104 0.35 1 538 49 49 GLU N N 119.800 0.35 1 539 50 50 LEU H H 8.720 0.02 1 540 50 50 LEU HA H 4.821 0.02 1 541 50 50 LEU HB2 H 1.469 0.02 2 542 50 50 LEU HB3 H 1.013 0.02 2 543 50 50 LEU HD1 H 0.582 0.02 2 544 50 50 LEU HD2 H 0.198 0.02 2 545 50 50 LEU HG H 1.151 0.02 1 546 50 50 LEU C C 171.932 0.35 1 547 50 50 LEU CA C 52.447 0.35 1 548 50 50 LEU CB C 44.748 0.35 1 549 50 50 LEU CD1 C 23.407 0.35 2 550 50 50 LEU CD2 C 25.008 0.35 2 551 50 50 LEU CG C 26.753 0.35 1 552 50 50 LEU N N 124.747 0.35 1 553 51 51 SER H H 9.560 0.02 1 554 51 51 SER HA H 4.881 0.02 1 555 51 51 SER HB2 H 3.667 0.02 2 556 51 51 SER HB3 H 3.667 0.02 2 557 51 51 SER C C 171.769 0.35 1 558 51 51 SER CA C 55.707 0.35 1 559 51 51 SER CB C 64.701 0.35 1 560 51 51 SER N N 119.156 0.35 1 561 52 52 VAL H H 8.416 0.02 1 562 52 52 VAL HA H 5.196 0.02 1 563 52 52 VAL HB H 1.774 0.02 1 564 52 52 VAL HG1 H 0.673 0.02 2 565 52 52 VAL HG2 H 0.414 0.02 2 566 52 52 VAL CA C 59.207 0.35 1 567 52 52 VAL CB C 33.156 0.35 1 568 52 52 VAL CG1 C 21.096 0.35 2 569 52 52 VAL CG2 C 20.994 0.35 2 570 52 52 VAL N N 121.797 0.35 1 571 53 53 THR H H 8.383 0.02 1 572 53 53 THR HA H 4.358 0.02 1 573 53 53 THR HB H 4.053 0.02 1 574 53 53 THR HG2 H 0.836 0.02 2 575 53 53 THR C C 169.741 0.35 1 576 53 53 THR CA C 58.375 0.35 1 577 53 53 THR CB C 70.707 0.35 1 578 53 53 THR CG2 C 21.342 0.35 1 579 53 53 THR N N 117.287 0.35 1 580 54 54 PHE H H 8.737 0.02 1 581 54 54 PHE HA H 4.536 0.02 1 582 54 54 PHE HB2 H 2.679 0.02 2 583 54 54 PHE HB3 H 2.732 0.02 2 584 54 54 PHE HD1 H 6.312 0.02 3 585 54 54 PHE HD2 H 6.312 0.02 3 586 54 54 PHE HE1 H 6.022 0.02 3 587 54 54 PHE HE2 H 6.022 0.02 3 588 54 54 PHE HZ H 6.222 0.02 1 589 54 54 PHE C C 172.986 0.35 1 590 54 54 PHE CA C 57.064 0.35 1 591 54 54 PHE CB C 38.755 0.35 1 592 54 54 PHE CD1 C 129.065 0.35 3 593 54 54 PHE CD2 C 129.065 0.35 3 594 54 54 PHE CE1 C 126.960 0.35 3 595 54 54 PHE CE2 C 126.960 0.35 3 596 54 54 PHE CZ C 126.823 0.35 1 597 54 54 PHE N N 118.180 0.35 1 598 55 55 PHE H H 9.167 0.02 1 599 55 55 PHE HA H 3.715 0.02 1 600 55 55 PHE HB2 H 2.841 0.02 2 601 55 55 PHE HB3 H 3.413 0.02 2 602 55 55 PHE HD1 H 6.907 0.02 3 603 55 55 PHE HD2 H 6.907 0.02 3 604 55 55 PHE HE1 H 7.259 0.02 3 605 55 55 PHE HE2 H 7.259 0.02 3 606 55 55 PHE CA C 57.908 0.35 1 607 55 55 PHE CB C 39.594 0.35 1 608 55 55 PHE CD1 C 129.001 0.35 3 609 55 55 PHE CD2 C 129.137 0.35 3 610 55 55 PHE CE1 C 129.104 0.35 3 611 55 55 PHE CE2 C 129.104 0.35 3 612 55 55 PHE N N 128.290 0.35 1 613 56 56 PRO HA H 2.356 0.02 1 614 56 56 PRO HB2 H 1.824 0.02 2 615 56 56 PRO HB3 H 1.088 0.02 2 616 56 56 PRO HD2 H 3.398 0.02 2 617 56 56 PRO HD3 H 3.398 0.02 2 618 56 56 PRO HG2 H 1.383 0.02 2 619 56 56 PRO HG3 H 1.383 0.02 2 620 56 56 PRO C C 171.012 0.35 1 621 56 56 PRO CA C 62.611 0.35 1 622 56 56 PRO CB C 32.522 0.35 1 623 56 56 PRO CD C 49.796 0.35 1 624 56 56 PRO CG C 23.575 0.35 1 625 57 57 ASP H H 9.009 0.02 1 626 57 57 ASP HA H 4.289 0.02 1 627 57 57 ASP HB2 H 2.460 0.02 2 628 57 57 ASP HB3 H 3.175 0.02 2 629 57 57 ASP C C 173.257 0.35 1 630 57 57 ASP CA C 53.752 0.35 1 631 57 57 ASP CB C 40.067 0.35 1 632 57 57 ASP N N 127.876 0.35 1 633 58 58 LEU H H 8.368 0.02 1 634 58 58 LEU HA H 4.229 0.02 1 635 58 58 LEU HB2 H 1.482 0.02 2 636 58 58 LEU HB3 H 1.612 0.02 2 637 58 58 LEU HD1 H 0.786 0.02 2 638 58 58 LEU HD2 H 0.616 0.02 2 639 58 58 LEU HG H 1.530 0.02 1 640 58 58 LEU C C 174.285 0.35 1 641 58 58 LEU CA C 52.468 0.35 1 642 58 58 LEU CB C 40.258 0.35 1 643 58 58 LEU CD1 C 24.800 0.35 2 644 58 58 LEU CD2 C 23.477 0.35 2 645 58 58 LEU CG C 26.164 0.35 1 646 58 58 LEU N N 128.010 0.35 1 647 59 59 ASN H H 8.430 0.02 1 648 59 59 ASN HA H 4.198 0.02 1 649 59 59 ASN HB2 H 2.869 0.02 2 650 59 59 ASN HB3 H 2.495 0.02 2 651 59 59 ASN HD21 H 7.964 0.02 2 652 59 59 ASN HD22 H 6.838 0.02 2 653 59 59 ASN C C 173.636 0.35 1 654 59 59 ASN CA C 54.945 0.35 1 655 59 59 ASN CB C 38.175 0.35 1 656 59 59 ASN N N 116.745 0.35 1 657 59 59 ASN ND2 N 115.735 0.35 1 658 60 60 GLY H H 8.083 0.02 1 659 60 60 GLY HA2 H 3.766 0.02 2 660 60 60 GLY HA3 H 3.326 0.02 2 661 60 60 GLY C C 169.876 0.35 1 662 60 60 GLY CA C 44.285 0.35 1 663 60 60 GLY N N 110.045 0.35 1 664 61 61 ASP H H 8.084 0.02 1 665 61 61 ASP HA H 4.200 0.02 1 666 61 61 ASP HB2 H 2.723 0.02 2 667 61 61 ASP HB3 H 2.584 0.02 2 668 61 61 ASP C C 172.283 0.35 1 669 61 61 ASP CA C 56.865 0.35 1 670 61 61 ASP CB C 42.113 0.35 1 671 61 61 ASP N N 121.395 0.35 1 672 62 62 VAL H H 8.387 0.02 1 673 62 62 VAL HA H 4.096 0.02 1 674 62 62 VAL HB H 1.683 0.02 1 675 62 62 VAL HG1 H 0.528 0.02 2 676 62 62 VAL HG2 H 0.528 0.02 2 677 62 62 VAL C C 171.255 0.35 1 678 62 62 VAL CA C 58.914 0.35 1 679 62 62 VAL CB C 34.433 0.35 1 680 62 62 VAL CG1 C 21.136 0.35 2 681 62 62 VAL CG2 C 21.285 0.35 2 682 62 62 VAL N N 117.701 0.35 1 683 63 63 VAL H H 8.251 0.02 1 684 63 63 VAL HA H 4.637 0.02 1 685 63 63 VAL HB H 1.630 0.02 1 686 63 63 VAL HG1 H 0.675 0.02 2 687 63 63 VAL HG2 H 0.821 0.02 2 688 63 63 VAL C C 171.282 0.35 1 689 63 63 VAL CA C 59.233 0.35 1 690 63 63 VAL CB C 33.531 0.35 1 691 63 63 VAL CG1 C 20.939 0.35 2 692 63 63 VAL CG2 C 21.173 0.35 2 693 63 63 VAL N N 125.341 0.35 1 694 64 64 ALA H H 9.316 0.02 1 695 64 64 ALA HA H 5.036 0.02 1 696 64 64 ALA HB H 0.754 0.02 2 697 64 64 ALA C C 173.825 0.35 1 698 64 64 ALA CA C 49.059 0.35 1 699 64 64 ALA CB C 20.323 0.35 1 700 64 64 ALA N N 128.526 0.35 1 701 65 65 ILE H H 9.451 0.02 1 702 65 65 ILE HA H 4.475 0.02 1 703 65 65 ILE HB H 1.538 0.02 1 704 65 65 ILE HD1 H 0.321 0.02 2 705 65 65 ILE HG12 H 1.370 0.02 2 706 65 65 ILE HG13 H 0.763 0.02 2 707 65 65 ILE HG2 H 0.929 0.02 2 708 65 65 ILE C C 172.121 0.35 1 709 65 65 ILE CA C 56.490 0.35 1 710 65 65 ILE CB C 37.474 0.35 1 711 65 65 ILE CD1 C 10.260 0.35 1 712 65 65 ILE CG1 C 26.124 0.35 1 713 65 65 ILE CG2 C 17.730 0.35 1 714 65 65 ILE N N 126.677 0.35 1 715 66 66 ASP H H 9.165 0.02 1 716 66 66 ASP HA H 4.045 0.02 1 717 66 66 ASP HB2 H 2.587 0.02 2 718 66 66 ASP HB3 H 2.751 0.02 2 719 66 66 ASP C C 174.663 0.35 1 720 66 66 ASP CA C 54.199 0.35 1 721 66 66 ASP CB C 42.211 0.35 1 722 66 66 ASP N N 128.723 0.35 1 723 67 67 TYR H H 8.919 0.02 1 724 67 67 TYR HA H 4.344 0.02 1 725 67 67 TYR HB2 H 2.600 0.02 2 726 67 67 TYR HB3 H 2.774 0.02 2 727 67 67 TYR HD1 H 6.311 0.02 3 728 67 67 TYR HD2 H 6.311 0.02 3 729 67 67 TYR C C 173.257 0.35 1 730 67 67 TYR CA C 59.614 0.35 1 731 67 67 TYR CB C 39.338 0.35 1 732 67 67 TYR CD1 C 129.215 0.35 3 733 67 67 TYR CD2 C 129.215 0.35 3 734 67 67 TYR N N 127.739 0.35 1 735 68 68 ARG H H 9.459 0.02 1 736 68 68 ARG HA H 3.923 0.02 2 737 68 68 ARG HB2 H 1.595 0.02 2 738 68 68 ARG HB3 H 1.355 0.02 2 739 68 68 ARG HD2 H 2.850 0.02 2 740 68 68 ARG HD3 H 2.887 0.02 2 741 68 68 ARG HG2 H 0.585 0.02 2 742 68 68 ARG HG3 H 1.018 0.02 2 743 68 68 ARG C C 174.150 0.35 1 744 68 68 ARG CA C 57.691 0.35 1 745 68 68 ARG CB C 27.945 0.35 1 746 68 68 ARG CD C 42.780 0.35 1 747 68 68 ARG CG C 25.405 0.35 1 748 68 68 ARG N N 121.666 0.35 1 749 69 69 HIS H H 8.146 0.02 1 750 69 69 HIS HA H 4.538 0.02 1 751 69 69 HIS HB2 H 3.266 0.02 2 752 69 69 HIS HB3 H 3.005 0.02 2 753 69 69 HIS HD2 H 7.607 0.02 1 754 69 69 HIS C C 171.391 0.35 1 755 69 69 HIS CA C 55.405 0.35 1 756 69 69 HIS CB C 29.458 0.35 1 757 69 69 HIS CD2 C 118.741 0.35 1 758 69 69 HIS N N 117.372 0.35 1 759 70 70 TYR H H 7.468 0.02 1 760 70 70 TYR HA H 3.431 0.02 1 761 70 70 TYR HB2 H 1.370 0.02 2 762 70 70 TYR HB3 H 0.906 0.02 2 763 70 70 TYR HD1 H 5.999 0.02 3 764 70 70 TYR HD2 H 5.999 0.02 3 765 70 70 TYR HE1 H 6.480 0.02 3 766 70 70 TYR HE2 H 6.480 0.02 3 767 70 70 TYR C C 171.904 0.35 1 768 70 70 TYR CA C 60.020 0.35 1 769 70 70 TYR CB C 37.554 0.35 1 770 70 70 TYR CD1 C 130.000 0.35 3 771 70 70 TYR CD2 C 130.000 0.35 3 772 70 70 TYR CE1 C 114.607 0.35 3 773 70 70 TYR CE2 C 114.600 0.35 3 774 70 70 TYR N N 121.636 0.35 1 775 71 71 SER H H 5.657 0.02 1 776 71 71 SER HA H 3.958 0.02 1 777 71 71 SER HB2 H 3.070 0.02 2 778 71 71 SER HB3 H 3.529 0.02 2 779 71 71 SER C C 170.390 0.35 1 780 71 71 SER CA C 55.267 0.35 1 781 71 71 SER CB C 64.410 0.35 1 782 71 71 SER N N 120.240 0.35 1 783 72 72 ALA H H 8.461 0.02 1 784 72 72 ALA HA H 3.757 0.02 1 785 72 72 ALA HB H 1.269 0.02 2 786 72 72 ALA CA C 54.250 0.35 1 787 72 72 ALA CB C 17.423 0.35 1 788 72 72 ALA N N 123.497 0.35 1 789 73 73 SER HA H 3.904 0.02 1 790 73 73 SER HB2 H 3.260 0.02 2 791 73 73 SER HB3 H 2.846 0.02 2 792 73 73 SER C C 172.500 0.35 1 793 73 73 SER CA C 59.873 0.35 1 794 73 73 SER CB C 61.769 0.35 1 795 74 74 PHE H H 7.508 0.02 1 796 74 74 PHE HA H 5.163 0.02 1 797 74 74 PHE HB2 H 2.757 0.02 2 798 74 74 PHE HB3 H 3.749 0.02 2 799 74 74 PHE HD1 H 6.895 0.02 3 800 74 74 PHE HD2 H 6.895 0.02 3 801 74 74 PHE HE1 H 7.094 0.02 3 802 74 74 PHE HE2 H 7.094 0.02 3 803 74 74 PHE C C 173.987 0.35 1 804 74 74 PHE CA C 53.320 0.35 1 805 74 74 PHE CB C 37.854 0.35 1 806 74 74 PHE CD1 C 128.084 0.35 3 807 74 74 PHE CD2 C 127.980 0.35 3 808 74 74 PHE CE1 C 128.450 0.35 3 809 74 74 PHE CE2 C 128.450 0.35 3 810 74 74 PHE N N 118.853 0.35 1 811 75 75 LYS H H 7.245 0.02 1 812 75 75 LYS HA H 4.200 0.02 1 813 75 75 LYS HB2 H 1.602 0.02 2 814 75 75 LYS HB3 H 1.867 0.02 2 815 75 75 LYS HD2 H 1.478 0.02 2 816 75 75 LYS HD3 H 1.538 0.02 2 817 75 75 LYS HE2 H 2.785 0.02 2 818 75 75 LYS HE3 H 2.785 0.02 2 819 75 75 LYS HG2 H 1.151 0.02 2 820 75 75 LYS HG3 H 1.052 0.02 2 821 75 75 LYS C C 173.717 0.35 1 822 75 75 LYS CA C 59.003 0.35 1 823 75 75 LYS CB C 31.846 0.35 1 824 75 75 LYS CD C 28.900 0.35 1 825 75 75 LYS CE C 41.256 0.35 1 826 75 75 LYS CG C 23.562 0.35 1 827 75 75 LYS N N 121.129 0.35 1 828 76 76 LYS H H 7.841 0.02 1 829 76 76 LYS HA H 3.738 0.02 1 830 76 76 LYS HB2 H 1.718 0.02 2 831 76 76 LYS HB3 H 1.433 0.02 2 832 76 76 LYS HD2 H 1.088 0.02 2 833 76 76 LYS HD3 H 1.020 0.02 2 834 76 76 LYS HE2 H 2.468 0.02 2 835 76 76 LYS HE3 H 2.468 0.02 2 836 76 76 LYS HG2 H 0.643 0.02 2 837 76 76 LYS HG3 H -0.644 0.02 2 838 76 76 LYS C C 170.200 0.35 1 839 76 76 LYS CA C 55.114 0.35 1 840 76 76 LYS CB C 32.393 0.35 1 841 76 76 LYS CD C 28.814 0.35 1 842 76 76 LYS CE C 41.570 0.35 1 843 76 76 LYS CG C 24.832 0.35 1 844 76 76 LYS N N 114.423 0.35 1 845 77 77 GLY H H 7.239 0.02 1 846 77 77 GLY HA2 H 3.737 0.02 2 847 77 77 GLY HA3 H 4.771 0.02 2 848 77 77 GLY C C 170.795 0.35 1 849 77 77 GLY CA C 43.770 0.35 1 850 77 77 GLY N N 103.318 0.35 1 851 78 78 ALA H H 6.868 0.02 1 852 78 78 ALA HA H 4.982 0.02 1 853 78 78 ALA HB H 0.770 0.02 2 854 78 78 ALA C C 171.904 0.35 1 855 78 78 ALA CA C 49.907 0.35 1 856 78 78 ALA CB C 22.601 0.35 1 857 78 78 ALA N N 117.057 0.35 1 858 79 79 LYS H H 8.765 0.02 1 859 79 79 LYS HA H 4.636 0.02 1 860 79 79 LYS HB2 H 1.378 0.02 2 861 79 79 LYS HB3 H 1.378 0.02 2 862 79 79 LYS HD2 H 1.457 0.02 2 863 79 79 LYS HD3 H 1.377 0.02 2 864 79 79 LYS HE2 H 2.749 0.02 2 865 79 79 LYS HE3 H 2.749 0.02 2 866 79 79 LYS HG2 H 1.051 0.02 2 867 79 79 LYS HG3 H 0.971 0.02 2 868 79 79 LYS C C 171.039 0.35 1 869 79 79 LYS CA C 54.485 0.35 1 870 79 79 LYS CB C 35.963 0.35 1 871 79 79 LYS CD C 28.945 0.35 1 872 79 79 LYS CE C 41.312 0.35 1 873 79 79 LYS CG C 23.951 0.35 1 874 79 79 LYS N N 117.018 0.35 1 875 80 80 LEU H H 8.782 0.02 1 876 80 80 LEU HA H 4.459 0.02 1 877 80 80 LEU HB2 H 1.548 0.02 2 878 80 80 LEU HB3 H 0.912 0.02 2 879 80 80 LEU HD1 H 0.627 0.02 2 880 80 80 LEU HD2 H 0.727 0.02 2 881 80 80 LEU HG H 1.246 0.02 1 882 80 80 LEU C C 173.095 0.35 1 883 80 80 LEU CA C 52.743 0.35 1 884 80 80 LEU CB C 42.494 0.35 1 885 80 80 LEU CD1 C 23.846 0.35 2 886 80 80 LEU CD2 C 25.711 0.35 2 887 80 80 LEU CG C 26.641 0.35 1 888 80 80 LEU N N 122.496 0.35 1 889 81 81 LEU H H 8.636 0.02 1 890 81 81 LEU HA H 3.578 0.02 1 891 81 81 LEU HB2 H 1.713 0.02 2 892 81 81 LEU HB3 H 1.590 0.02 2 893 81 81 LEU HD1 H 0.773 0.02 2 894 81 81 LEU HD2 H 0.769 0.02 2 895 81 81 LEU HG H 1.238 0.02 1 896 81 81 LEU CA C 57.316 0.35 1 897 81 81 LEU CB C 39.032 0.35 1 898 81 81 LEU CD1 C 23.636 0.35 2 899 81 81 LEU CD2 C 23.498 0.35 2 900 81 81 LEU CG C 26.386 0.35 1 901 81 81 LEU N N 125.060 0.35 1 902 82 82 HIS H H 8.379 0.02 1 903 82 82 HIS HA H 4.551 0.02 1 904 82 82 HIS HB2 H 3.165 0.02 2 905 82 82 HIS HB3 H 3.165 0.02 2 906 82 82 HIS HD2 H 6.968 0.02 1 907 82 82 HIS HE1 H 7.920 0.02 1 908 82 82 HIS C C 172.635 0.35 1 909 82 82 HIS CA C 55.432 0.35 1 910 82 82 HIS CB C 29.646 0.35 1 911 82 82 HIS CD2 C 116.433 0.35 1 912 82 82 HIS CE1 C 135.273 0.35 1 913 82 82 HIS N N 114.387 0.35 1 914 83 83 LYS H H 8.023 0.02 1 915 83 83 LYS HA H 4.670 0.02 1 916 83 83 LYS HB2 H 1.775 0.02 2 917 83 83 LYS HB3 H 1.591 0.02 2 918 83 83 LYS HD2 H 1.445 0.02 2 919 83 83 LYS HD3 H 1.571 0.02 2 920 83 83 LYS HE2 H 2.982 0.02 2 921 83 83 LYS HE3 H 2.877 0.02 2 922 83 83 LYS HG2 H 1.263 0.02 2 923 83 83 LYS HG3 H 1.205 0.02 2 924 83 83 LYS CA C 52.041 0.35 1 925 83 83 LYS CB C 32.741 0.35 1 926 83 83 LYS CD C 28.319 0.35 1 927 83 83 LYS CE C 41.979 0.35 1 928 83 83 LYS CG C 24.102 0.35 1 929 83 83 LYS N N 122.886 0.35 1 930 84 84 PRO HA H 4.585 0.02 1 931 84 84 PRO HB2 H 2.235 0.02 2 932 84 84 PRO HB3 H 1.972 0.02 2 933 84 84 PRO HD2 H 3.761 0.02 2 934 84 84 PRO HD3 H 4.028 0.02 2 935 84 84 PRO HG2 H 1.831 0.02 2 936 84 84 PRO HG3 H 1.955 0.02 2 937 84 84 PRO C C 172.797 0.35 1 938 84 84 PRO CA C 62.050 0.35 1 939 84 84 PRO CB C 32.770 0.35 1 940 84 84 PRO CD C 49.640 0.35 1 941 84 84 PRO CG C 26.734 0.35 1 942 85 85 ILE H H 6.185 0.02 1 943 85 85 ILE HA H 5.743 0.02 1 944 85 85 ILE HB H 1.731 0.02 1 945 85 85 ILE HD1 H -0.733 0.02 2 946 85 85 ILE HG12 H 0.130 0.02 2 947 85 85 ILE HG13 H 0.665 0.02 2 948 85 85 ILE HG2 H 0.365 0.02 2 949 85 85 ILE C C 174.366 0.35 1 950 85 85 ILE CA C 57.032 0.35 1 951 85 85 ILE CB C 41.265 0.35 1 952 85 85 ILE CD1 C 14.050 0.35 1 953 85 85 ILE CG1 C 24.909 0.35 1 954 85 85 ILE CG2 C 19.562 0.35 1 955 85 85 ILE N N 107.777 0.35 1 956 86 86 VAL H H 7.552 0.02 1 957 86 86 VAL HA H 4.278 0.02 1 958 86 86 VAL HB H 2.064 0.02 1 959 86 86 VAL HG1 H 0.611 0.02 2 960 86 86 VAL HG2 H 0.586 0.02 2 961 86 86 VAL CA C 59.345 0.35 1 962 86 86 VAL CB C 34.990 0.35 1 963 86 86 VAL CG1 C 20.914 0.35 2 964 86 86 VAL CG2 C 17.803 0.35 2 965 86 86 VAL N N 109.584 0.35 1 966 87 87 TRP H H 10.036 0.02 1 967 87 87 TRP HA H 6.158 0.02 1 968 87 87 TRP HB2 H 3.310 0.02 2 969 87 87 TRP HB3 H 3.029 0.02 2 970 87 87 TRP HD1 H 6.987 0.02 1 971 87 87 TRP HE1 H 10.603 0.02 1 972 87 87 TRP HE3 H 7.610 0.02 1 973 87 87 TRP HH2 H 6.574 0.02 1 974 87 87 TRP HZ2 H 7.066 0.02 1 975 87 87 TRP HZ3 H 6.650 0.02 1 976 87 87 TRP C C 174.393 0.35 1 977 87 87 TRP CA C 55.238 0.35 1 978 87 87 TRP CB C 32.786 0.35 1 979 87 87 TRP CD1 C 127.383 0.35 1 980 87 87 TRP CE3 C 118.600 0.35 1 981 87 87 TRP CH2 C 120.169 0.35 1 982 87 87 TRP CZ2 C 111.101 0.35 1 983 87 87 TRP CZ3 C 118.700 0.35 1 984 87 87 TRP N N 122.256 0.35 1 985 87 87 TRP NE1 N 129.398 0.35 1 986 88 88 HIS H H 8.802 0.02 1 987 88 88 HIS HA H 5.383 0.02 1 988 88 88 HIS HB2 H 2.670 0.02 2 989 88 88 HIS HB3 H 2.670 0.02 2 990 88 88 HIS HD1 H 11.682 0.02 1 991 88 88 HIS HD2 H 6.571 0.02 1 992 88 88 HIS HE1 H 7.688 0.02 1 993 88 88 HIS CA C 53.902 0.35 1 994 88 88 HIS CB C 37.553 0.35 1 995 88 88 HIS CD2 C 113.450 0.35 1 996 88 88 HIS CE1 C 135.476 0.35 1 997 88 88 HIS N N 116.636 0.35 1 998 89 89 ILE H H 9.197 0.02 1 999 89 89 ILE HA H 4.022 0.02 1 1000 89 89 ILE HB H 1.437 0.02 1 1001 89 89 ILE HD1 H 0.655 0.02 2 1002 89 89 ILE HG12 H 1.034 0.02 2 1003 89 89 ILE HG13 H 1.034 0.02 2 1004 89 89 ILE HG2 H 0.790 0.02 2 1005 89 89 ILE C C 174.582 0.35 1 1006 89 89 ILE CA C 61.042 0.35 1 1007 89 89 ILE CB C 40.176 0.35 1 1008 89 89 ILE CD1 C 13.647 0.35 1 1009 89 89 ILE CG1 C 27.987 0.35 1 1010 89 89 ILE CG2 C 16.378 0.35 1 1011 89 89 ILE N N 118.669 0.35 1 1012 90 90 ASN H H 9.688 0.02 1 1013 90 90 ASN HA H 4.281 0.02 1 1014 90 90 ASN HB2 H 2.962 0.02 2 1015 90 90 ASN HB3 H 2.595 0.02 2 1016 90 90 ASN HD21 H 7.482 0.02 2 1017 90 90 ASN HD22 H 6.798 0.02 2 1018 90 90 ASN C C 171.418 0.35 1 1019 90 90 ASN CA C 53.724 0.35 1 1020 90 90 ASN CB C 36.919 0.35 1 1021 90 90 ASN N N 128.710 0.35 1 1022 90 90 ASN ND2 N 112.799 0.35 1 1023 91 91 GLN H H 10.928 0.02 1 1024 91 91 GLN HA H 2.586 0.02 1 1025 91 91 GLN HB2 H 1.377 0.02 2 1026 91 91 GLN HB3 H 1.791 0.02 2 1027 91 91 GLN HE21 H 7.614 0.02 2 1028 91 91 GLN HE22 H 6.823 0.02 2 1029 91 91 GLN HG2 H 0.065 0.02 2 1030 91 91 GLN HG3 H 1.433 0.02 2 1031 91 91 GLN C C 170.146 0.35 1 1032 91 91 GLN CA C 55.444 0.35 1 1033 91 91 GLN CB C 23.948 0.35 1 1034 91 91 GLN CG C 31.376 0.35 1 1035 91 91 GLN N N 112.871 0.35 1 1036 91 91 GLN NE2 N 115.018 0.35 1 1037 92 92 ALA H H 7.692 0.02 1 1038 92 92 ALA HA H 4.979 0.02 1 1039 92 92 ALA HB H 1.341 0.02 2 1040 92 92 ALA C C 174.068 0.35 1 1041 92 92 ALA CA C 49.792 0.35 1 1042 92 92 ALA CB C 21.832 0.35 1 1043 92 92 ALA N N 118.287 0.35 1 1044 93 93 THR H H 9.026 0.02 1 1045 93 93 THR HA H 5.281 0.02 1 1046 93 93 THR HB H 3.958 0.02 1 1047 93 93 THR HG2 H 1.321 0.02 2 1048 93 93 THR C C 170.768 0.35 1 1049 93 93 THR CA C 58.597 0.35 1 1050 93 93 THR CB C 70.855 0.35 1 1051 93 93 THR CG2 C 18.977 0.35 1 1052 93 93 THR N N 114.894 0.35 1 1053 94 94 THR H H 8.292 0.02 1 1054 94 94 THR HA H 4.903 0.02 1 1055 94 94 THR HB H 4.615 0.02 1 1056 94 94 THR HG2 H 1.030 0.02 2 1057 94 94 THR CA C 58.800 0.35 1 1058 94 94 THR CB C 71.488 0.35 1 1059 94 94 THR CG2 C 21.240 0.35 1 1060 94 94 THR N N 119.907 0.35 1 1061 95 95 LYS HA H 4.056 0.02 1 1062 95 95 LYS HB2 H 1.772 0.02 2 1063 95 95 LYS HB3 H 1.823 0.02 2 1064 95 95 LYS HD2 H 1.563 0.02 2 1065 95 95 LYS HD3 H 1.445 0.02 2 1066 95 95 LYS HE2 H 2.894 0.02 2 1067 95 95 LYS HE3 H 2.894 0.02 2 1068 95 95 LYS HG2 H 1.359 0.02 2 1069 95 95 LYS HG3 H 1.424 0.02 2 1070 95 95 LYS CA C 59.376 0.35 1 1071 95 95 LYS CB C 31.083 0.35 1 1072 95 95 LYS CD C 28.377 0.35 1 1073 95 95 LYS CE C 42.779 0.35 1 1074 95 95 LYS CG C 24.320 0.35 1 1075 96 96 THR H H 7.773 0.02 1 1076 96 96 THR HA H 3.798 0.02 1 1077 96 96 THR HB H 3.473 0.02 1 1078 96 96 THR HG2 H 0.754 0.02 2 1079 96 96 THR C C 171.850 0.35 1 1080 96 96 THR CA C 64.506 0.35 1 1081 96 96 THR CB C 68.405 0.35 1 1082 96 96 THR CG2 C 21.973 0.35 1 1083 96 96 THR N N 113.841 0.35 1 1084 97 97 THR H H 6.795 0.02 1 1085 97 97 THR HA H 3.604 0.02 1 1086 97 97 THR HB H 4.496 0.02 1 1087 97 97 THR HG2 H 0.426 0.02 2 1088 97 97 THR C C 171.959 0.35 1 1089 97 97 THR CA C 61.209 0.35 1 1090 97 97 THR CB C 67.962 0.35 1 1091 97 97 THR CG2 C 20.116 0.35 1 1092 97 97 THR N N 105.731 0.35 1 1093 98 98 PHE H H 7.410 0.02 1 1094 98 98 PHE HA H 4.220 0.02 1 1095 98 98 PHE HB2 H 2.997 0.02 2 1096 98 98 PHE HB3 H 3.245 0.02 2 1097 98 98 PHE HD1 H 7.170 0.02 3 1098 98 98 PHE HD2 H 7.170 0.02 3 1099 98 98 PHE HE1 H 7.245 0.02 3 1100 98 98 PHE HE2 H 7.245 0.02 3 1101 98 98 PHE C C 174.528 0.35 1 1102 98 98 PHE CA C 61.879 0.35 1 1103 98 98 PHE CB C 38.875 0.35 1 1104 98 98 PHE CD1 C 129.134 0.35 3 1105 98 98 PHE CD2 C 129.134 0.35 3 1106 98 98 PHE CE1 C 128.935 0.35 3 1107 98 98 PHE CE2 C 128.983 0.35 3 1108 98 98 PHE N N 126.402 0.35 1 1109 99 99 LYS H H 9.459 0.02 1 1110 99 99 LYS HA H 4.089 0.02 1 1111 99 99 LYS HB2 H 2.062 0.02 2 1112 99 99 LYS HB3 H 1.794 0.02 2 1113 99 99 LYS HD2 H 1.605 0.02 2 1114 99 99 LYS HD3 H 1.633 0.02 2 1115 99 99 LYS HE2 H 3.653 0.02 2 1116 99 99 LYS HE3 H 3.269 0.02 2 1117 99 99 LYS HG2 H 1.770 0.02 2 1118 99 99 LYS HG3 H 1.624 0.02 2 1119 99 99 LYS CA C 60.763 0.35 1 1120 99 99 LYS CB C 28.635 0.35 1 1121 99 99 LYS CD C 27.189 0.35 1 1122 99 99 LYS CE C 48.932 0.35 1 1123 99 99 LYS CG C 25.504 0.35 1 1124 99 99 LYS N N 121.490 0.35 1 1125 100 100 PRO HA H 4.922 0.02 1 1126 100 100 PRO HB2 H 2.280 0.02 2 1127 100 100 PRO HB3 H 1.546 0.02 2 1128 100 100 PRO HD2 H 3.271 0.02 2 1129 100 100 PRO HD3 H 3.657 0.02 2 1130 100 100 PRO HG2 H 1.638 0.02 2 1131 100 100 PRO HG3 H 1.599 0.02 2 1132 100 100 PRO C C 177.314 0.35 1 1133 100 100 PRO CA C 66.173 0.35 1 1134 100 100 PRO CB C 31.535 0.35 1 1135 100 100 PRO CD C 48.964 0.35 1 1136 100 100 PRO CG C 27.244 0.35 1 1137 101 101 ASN H H 8.530 0.02 1 1138 101 101 ASN HA H 5.244 0.02 1 1139 101 101 ASN HB2 H 2.224 0.02 2 1140 101 101 ASN HB3 H 3.019 0.02 2 1141 101 101 ASN HD21 H 8.706 0.02 2 1142 101 101 ASN HD22 H 7.149 0.02 2 1143 101 101 ASN C C 175.204 0.35 1 1144 101 101 ASN CA C 54.555 0.35 1 1145 101 101 ASN CB C 36.187 0.35 1 1146 101 101 ASN N N 115.238 0.35 1 1147 101 101 ASN ND2 N 105.412 0.35 1 1148 102 102 THR H H 8.488 0.02 1 1149 102 102 THR HA H 4.184 0.02 1 1150 102 102 THR HB H 3.591 0.02 1 1151 102 102 THR HG2 H 0.687 0.02 2 1152 102 102 THR C C 171.472 0.35 1 1153 102 102 THR CA C 67.543 0.35 1 1154 102 102 THR CB C 67.001 0.35 1 1155 102 102 THR CG2 C 20.029 0.35 1 1156 102 102 THR N N 120.254 0.35 1 1157 103 103 TRP H H 7.283 0.02 1 1158 103 103 TRP HA H 3.986 0.02 1 1159 103 103 TRP HB2 H 3.269 0.02 2 1160 103 103 TRP HB3 H 3.340 0.02 2 1161 103 103 TRP HD1 H 7.348 0.02 1 1162 103 103 TRP HE1 H 10.162 0.02 1 1163 103 103 TRP HE3 H 7.193 0.02 1 1164 103 103 TRP HH2 H 7.172 0.02 1 1165 103 103 TRP HZ2 H 7.492 0.02 1 1166 103 103 TRP HZ3 H 7.170 0.02 1 1167 103 103 TRP C C 175.800 0.35 1 1168 103 103 TRP CA C 60.856 0.35 1 1169 103 103 TRP CB C 27.948 0.35 1 1170 103 103 TRP CD1 C 125.724 0.35 1 1171 103 103 TRP CE3 C 118.090 0.35 1 1172 103 103 TRP CH2 C 121.664 0.35 1 1173 103 103 TRP CZ2 C 112.175 0.35 1 1174 103 103 TRP CZ3 C 119.482 0.35 1 1175 103 103 TRP N N 121.763 0.35 1 1176 103 103 TRP NE1 N 128.697 0.35 1 1177 104 104 CYS H H 8.233 0.02 1 1178 104 104 CYS HA H 4.272 0.02 1 1179 104 104 CYS HB2 H 3.168 0.02 2 1180 104 104 CYS HB3 H 3.490 0.02 2 1181 104 104 CYS C C 176.259 0.35 1 1182 104 104 CYS CA C 65.226 0.35 1 1183 104 104 CYS CB C 26.949 0.35 1 1184 104 104 CYS N N 118.046 0.35 1 1185 105 105 LEU H H 8.726 0.02 1 1186 105 105 LEU HA H 4.000 0.02 1 1187 105 105 LEU HB2 H 1.835 0.02 2 1188 105 105 LEU HB3 H 1.471 0.02 2 1189 105 105 LEU HD1 H 0.772 0.02 2 1190 105 105 LEU HD2 H 0.805 0.02 2 1191 105 105 LEU HG H 1.774 0.02 1 1192 105 105 LEU C C 176.205 0.35 1 1193 105 105 LEU CA C 57.810 0.35 1 1194 105 105 LEU CB C 40.484 0.35 1 1195 105 105 LEU CD1 C 22.245 0.35 2 1196 105 105 LEU CD2 C 25.375 0.35 2 1197 105 105 LEU CG C 26.421 0.35 1 1198 105 105 LEU N N 120.557 0.35 1 1199 106 106 ARG H H 6.990 0.02 1 1200 106 106 ARG HA H 2.054 0.02 1 1201 106 106 ARG HB2 H 1.074 0.02 2 1202 106 106 ARG HB3 H 1.363 0.02 2 1203 106 106 ARG HD2 H 2.110 0.02 2 1204 106 106 ARG HD3 H 1.995 0.02 2 1205 106 106 ARG HG2 H 0.616 0.02 2 1206 106 106 ARG HG3 H 0.193 0.02 2 1207 106 106 ARG C C 177.179 0.35 1 1208 106 106 ARG CA C 57.405 0.35 1 1209 106 106 ARG CB C 29.269 0.35 1 1210 106 106 ARG CD C 42.674 0.35 1 1211 106 106 ARG CG C 26.340 0.35 1 1212 106 106 ARG N N 118.050 0.35 1 1213 107 107 CYS H H 7.623 0.02 1 1214 107 107 CYS HA H 4.031 0.02 1 1215 107 107 CYS HB2 H 2.698 0.02 2 1216 107 107 CYS HB3 H 3.281 0.02 2 1217 107 107 CYS C C 172.337 0.35 1 1218 107 107 CYS CA C 63.291 0.35 1 1219 107 107 CYS CB C 26.214 0.35 1 1220 107 107 CYS N N 117.028 0.35 1 1221 108 108 LEU H H 7.484 0.02 1 1222 108 108 LEU HA H 4.159 0.02 1 1223 108 108 LEU HB2 H 0.910 0.02 2 1224 108 108 LEU HB3 H 2.246 0.02 2 1225 108 108 LEU HD1 H 0.595 0.02 2 1226 108 108 LEU HD2 H 0.547 0.02 2 1227 108 108 LEU HG H 1.819 0.02 1 1228 108 108 LEU C C 174.582 0.35 1 1229 108 108 LEU CA C 54.203 0.35 1 1230 108 108 LEU CB C 41.621 0.35 1 1231 108 108 LEU CD1 C 25.529 0.35 2 1232 108 108 LEU CD2 C 22.911 0.35 2 1233 108 108 LEU CG C 25.585 0.35 1 1234 108 108 LEU N N 117.680 0.35 1 1235 109 109 TRP H H 7.427 0.02 1 1236 109 109 TRP HA H 4.828 0.02 1 1237 109 109 TRP HB2 H 3.312 0.02 2 1238 109 109 TRP HB3 H 3.372 0.02 2 1239 109 109 TRP HD1 H 7.456 0.02 1 1240 109 109 TRP HE1 H 10.986 0.02 1 1241 109 109 TRP HE3 H 7.475 0.02 1 1242 109 109 TRP HH2 H 7.153 0.02 1 1243 109 109 TRP HZ2 H 7.351 0.02 1 1244 109 109 TRP HZ3 H 7.016 0.02 1 1245 109 109 TRP C C 173.176 0.35 1 1246 109 109 TRP CA C 56.353 0.35 1 1247 109 109 TRP CB C 29.743 0.35 1 1248 109 109 TRP CD1 C 121.439 0.35 1 1249 109 109 TRP CE3 C 116.996 0.35 1 1250 109 109 TRP CH2 C 122.283 0.35 1 1251 109 109 TRP CZ2 C 112.522 0.35 1 1252 109 109 TRP CZ3 C 118.565 0.35 1 1253 109 109 TRP N N 119.087 0.35 1 1254 109 109 TRP NE1 N 128.651 0.35 1 1255 110 110 SER H H 8.199 0.02 1 1256 110 110 SER HA H 4.688 0.02 1 1257 110 110 SER HB2 H 3.905 0.02 2 1258 110 110 SER HB3 H 4.730 0.02 2 1259 110 110 SER C C 171.769 0.35 1 1260 110 110 SER CA C 56.324 0.35 1 1261 110 110 SER CB C 64.513 0.35 1 1262 110 110 SER N N 115.602 0.35 1 1263 111 111 THR H H 8.268 0.02 1 1264 111 111 THR HA H 4.425 0.02 1 1265 111 111 THR HB H 4.170 0.02 1 1266 111 111 THR HG2 H 1.124 0.02 2 1267 111 111 THR C C 171.526 0.35 1 1268 111 111 THR CA C 60.861 0.35 1 1269 111 111 THR CB C 69.202 0.35 1 1270 111 111 THR CG2 C 21.619 0.35 1 1271 111 111 THR N N 114.394 0.35 1 1272 112 112 LYS H H 8.240 0.02 1 1273 112 112 LYS HA H 4.530 0.02 1 1274 112 112 LYS HB2 H 1.642 0.02 2 1275 112 112 LYS HB3 H 1.724 0.02 2 1276 112 112 LYS HD2 H 1.591 0.02 2 1277 112 112 LYS HD3 H 1.591 0.02 2 1278 112 112 LYS HE2 H 2.899 0.02 2 1279 112 112 LYS HE3 H 2.899 0.02 2 1280 112 112 LYS HG2 H 1.370 0.02 2 1281 112 112 LYS HG3 H 1.370 0.02 2 1282 112 112 LYS CA C 53.768 0.35 1 1283 112 112 LYS CB C 32.067 0.35 1 1284 112 112 LYS CD C 28.739 0.35 1 1285 112 112 LYS CE C 41.380 0.35 1 1286 112 112 LYS CG C 23.744 0.35 1 1287 112 112 LYS N N 125.207 0.35 1 1288 113 113 PRO HA H 4.380 0.02 1 1289 113 113 PRO HB2 H 2.219 0.02 2 1290 113 113 PRO HB3 H 1.831 0.02 2 1291 113 113 PRO HD2 H 3.544 0.02 2 1292 113 113 PRO HD3 H 3.794 0.02 2 1293 113 113 PRO HG2 H 1.932 0.02 2 1294 113 113 PRO HG3 H 1.932 0.02 2 1295 113 113 PRO C C 174.095 0.35 1 1296 113 113 PRO CA C 62.381 0.35 1 1297 113 113 PRO CB C 31.408 0.35 1 1298 113 113 PRO CD C 50.065 0.35 1 1299 113 113 PRO CG C 26.797 0.35 1 1300 114 114 VAL H H 8.195 0.02 1 1301 114 114 VAL HA H 4.029 0.02 1 1302 114 114 VAL HB H 2.005 0.02 1 1303 114 114 VAL HG1 H 1.387 0.02 2 1304 114 114 VAL HG2 H 0.871 0.02 2 1305 114 114 VAL C C 173.122 0.35 1 1306 114 114 VAL CA C 61.335 0.35 1 1307 114 114 VAL CB C 32.153 0.35 1 1308 114 114 VAL CG1 C 20.410 0.35 2 1309 114 114 VAL CG2 C 19.740 0.35 2 1310 114 114 VAL N N 120.113 0.35 1 1311 115 115 ASP H H 8.345 0.02 1 1312 115 115 ASP HA H 4.592 0.02 1 1313 115 115 ASP HB2 H 2.640 0.02 2 1314 115 115 ASP HB3 H 2.542 0.02 2 1315 115 115 ASP C C 172.608 0.35 1 1316 115 115 ASP CA C 53.202 0.35 1 1317 115 115 ASP CB C 40.552 0.35 1 1318 115 115 ASP N N 123.853 0.35 1 1319 116 116 THR H H 7.617 0.02 1 1320 116 116 THR HA H 4.674 0.02 1 1321 116 116 THR HB H 3.988 0.02 1 1322 116 116 THR HG2 H 1.268 0.02 2 1323 116 116 THR CA C 62.137 0.35 1 1324 116 116 THR CB C 69.997 0.35 1 1325 116 116 THR CG2 C 17.414 0.35 1 1326 116 116 THR N N 118.783 0.35 1 stop_ save_